Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/110080/Gau-26184.inp" -scrdir="/scratch/webmo-13362/110080/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 26185. 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 22-Apr-2017 ****************************************** %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; --- F4S --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 F 1 B4 2 A3 3 D2 0 Variables: B1 1.74 B2 1.74 B3 1.74 B4 1.74 A1 90. A2 90. A3 120. D1 180. D2 -90. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.74 estimate D2E/DX2 ! ! R2 R(1,3) 1.74 estimate D2E/DX2 ! ! R3 R(1,4) 1.74 estimate D2E/DX2 ! ! R4 R(1,5) 1.74 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(3,1,5) 90.0 estimate D2E/DX2 ! ! A5 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A6 L(3,1,4,2,-1) 180.0 estimate D2E/DX2 ! ! A7 L(3,1,4,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,5,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,5,4) -90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 23 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.740000 3 9 0 1.740000 0.000000 0.000000 4 9 0 -1.740000 0.000000 0.000000 5 9 0 0.000000 1.506884 -0.870000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.740000 0.000000 3 F 1.740000 2.460732 0.000000 4 F 1.740000 2.460732 3.480000 0.000000 5 F 1.740000 3.013768 2.460732 2.460732 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.301154 2 9 0 0.000000 1.506884 -0.568846 3 9 0 1.740000 0.000000 0.301154 4 9 0 -1.740000 0.000000 0.301154 5 9 0 0.000000 -1.506884 -0.568846 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8169143 3.7805877 2.5103458 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.3912590933 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 79 RedAO= T EigKep= 6.44D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=6314827. 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) = -797.419697918 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0058 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) Virtual (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.19742 -24.77051 -24.77051 -24.71273 -24.71273 Alpha occ. eigenvalues -- -8.21901 -6.18352 -6.18273 -6.17776 -1.25838 Alpha occ. eigenvalues -- -1.22495 -1.18346 -1.17559 -0.80150 -0.59106 Alpha occ. eigenvalues -- -0.57437 -0.54275 -0.48243 -0.47113 -0.46411 Alpha occ. eigenvalues -- -0.45761 -0.42636 -0.41649 -0.41494 -0.40433 Alpha occ. eigenvalues -- -0.34399 Alpha virt. eigenvalues -- -0.15896 -0.09596 0.00218 0.23317 0.28298 Alpha virt. eigenvalues -- 0.30142 0.32122 0.51976 0.54667 0.59879 Alpha virt. eigenvalues -- 0.68456 0.76661 1.04421 1.08438 1.10481 Alpha virt. eigenvalues -- 1.12845 1.13206 1.16381 1.19405 1.20501 Alpha virt. eigenvalues -- 1.29107 1.29998 1.31968 1.36099 1.48170 Alpha virt. eigenvalues -- 1.48828 1.70241 1.76436 1.77306 1.77503 Alpha virt. eigenvalues -- 1.77892 1.79841 1.80487 1.80545 1.81850 Alpha virt. eigenvalues -- 1.84148 1.85926 1.85980 1.88719 1.89524 Alpha virt. eigenvalues -- 1.91868 1.94942 1.96587 1.99912 2.18534 Alpha virt. eigenvalues -- 2.24567 2.40744 2.60355 3.69356 3.72934 Alpha virt. eigenvalues -- 3.99979 4.12099 4.34498 Condensed to atoms (all electrons): 1 2 3 4 5 1 S 14.254856 0.134682 0.077011 0.077011 0.134682 2 F 0.134682 9.178394 -0.011119 -0.011119 -0.002068 3 F 0.077011 -0.011119 9.316515 0.000820 -0.011119 4 F 0.077011 -0.011119 0.000820 9.316515 -0.011119 5 F 0.134682 -0.002068 -0.011119 -0.011119 9.178394 Mulliken charges: 1 1 S 1.321758 2 F -0.288771 3 F -0.372109 4 F -0.372109 5 F -0.288771 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.321758 2 F -0.288771 3 F -0.372109 4 F -0.372109 5 F -0.288771 Electronic spatial extent (au): = 445.9087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.6388 Tot= 0.6388 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5917 YY= -32.1596 ZZ= -30.1448 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6263 YY= 0.8058 ZZ= 2.8205 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.8134 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5448 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.6039 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -209.7634 YYYY= -148.8171 ZZZZ= -51.5518 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.6761 XXZZ= -41.5689 YYZZ= -32.9470 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.713912590933D+02 E-N=-2.439227420101D+03 KE= 7.928177776763D+02 Symmetry A1 KE= 5.091610766923D+02 Symmetry A2 KE= 1.275015323717D+01 Symmetry B1 KE= 1.354018403088D+02 Symmetry B2 KE= 1.355047074380D+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 16 0.000000000 -0.006108188 -0.003526564 2 9 0.000000000 0.016688902 -0.060045801 3 9 -0.030407811 0.016538012 0.009548225 4 9 0.030407811 0.016538012 0.009548225 5 9 0.000000000 -0.043656738 0.044475914 ------------------------------------------------------------------- Cartesian Forces: Max 0.060045801 RMS 0.026326667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060045801 RMS 0.033438557 Search for a local minimum. Step number 1 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.31476 R2 0.00000 0.31476 R3 0.00000 0.00000 0.31476 R4 0.00000 0.00000 0.00000 0.31476 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.00502 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 A7 D1 D2 A7 0.00502 D1 0.00000 0.00502 D2 0.00000 0.00000 0.00502 ITU= 0 Eigenvalues --- 0.04236 0.09689 0.10549 0.25000 0.25000 Eigenvalues --- 0.31476 0.31476 0.31476 0.31476 RFO step: Lambda=-5.81986628D-02 EMin= 4.23587314D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.564 Iteration 1 RMS(Cart)= 0.11262838 RMS(Int)= 0.00905120 Iteration 2 RMS(Cart)= 0.00801612 RMS(Int)= 0.00353889 Iteration 3 RMS(Cart)= 0.00002436 RMS(Int)= 0.00353883 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00353883 ClnCor: largest displacement from symmetrization is 1.81D-02 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28812 -0.06005 0.00000 -0.09086 -0.08183 3.20630 R2 3.28812 -0.03041 0.00000 -0.04601 -0.04610 3.24202 R3 3.28812 -0.03041 0.00000 -0.04601 -0.04610 3.24202 R4 3.28812 -0.06005 0.00000 -0.09086 -0.08183 3.20630 A1 1.57080 -0.00785 0.00000 -0.04998 -0.05835 1.51245 A2 1.57080 -0.00785 0.00000 -0.04998 -0.05835 1.51245 A3 2.09440 -0.05488 0.00000 -0.10049 -0.09833 1.99606 A4 1.57080 -0.01177 0.00000 -0.05849 -0.05835 1.51245 A5 1.57080 -0.01177 0.00000 -0.05849 -0.05835 1.51245 A6 3.14159 -0.01570 0.00000 -0.09996 -0.11670 3.02490 A7 3.14159 -0.03625 0.00000 -0.19277 -0.18141 2.96018 D1 1.57080 -0.01586 0.00000 -0.09148 -0.09071 1.48009 D2 -1.57080 0.01586 0.00000 0.09148 0.09071 -1.48009 Item Value Threshold Converged? Maximum Force 0.060046 0.000450 NO RMS Force 0.033439 0.000300 NO Maximum Displacement 0.173349 0.001800 NO RMS Displacement 0.110788 0.001200 NO Predicted change in Energy=-2.575659D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.080334 -0.046381 2 9 0 0.000000 0.003055 1.648268 3 9 0 1.705643 0.079533 0.045919 4 9 0 -1.705643 0.079533 0.045919 5 9 0 0.000000 1.428969 -0.821488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.696699 0.000000 3 F 1.715604 2.341493 0.000000 4 F 1.715604 2.341493 3.411287 0.000000 5 F 1.696699 2.851829 2.341493 2.341493 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.382202 2 9 0 0.000000 1.425914 -0.537339 3 9 0 1.705643 0.000000 0.197604 4 9 0 -1.705643 0.000000 0.197604 5 9 0 0.000000 -1.425914 -0.537339 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3548997 3.9587376 2.6910871 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 279.4760048714 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 79 RedAO= T EigKep= 5.62D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110080/Gau-26185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=6314827. 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) = -797.444532302 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0057 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 16 0.000000000 0.028639234 0.016534870 2 9 0.000000000 0.005328707 -0.047626142 3 9 -0.026985286 0.002306577 0.001331703 4 9 0.026985286 0.002306577 0.001331703 5 9 0.000000000 -0.038581096 0.028427866 ------------------------------------------------------------------- Cartesian Forces: Max 0.047626142 RMS 0.021844138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047306695 RMS 0.022653424 Search for a local minimum. Step number 2 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.48D-02 DEPred=-2.58D-02 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 5.0454D-01 9.6707D-01 Trust test= 9.64D-01 RLast= 3.22D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.26872 R2 -0.02872 0.29774 R3 -0.02872 -0.01703 0.29774 R4 -0.04604 -0.02872 -0.02872 0.26872 A1 -0.02804 -0.01686 -0.01686 -0.02804 0.23337 A2 -0.02804 -0.01686 -0.01686 -0.02804 -0.01663 A3 -0.02825 -0.02265 -0.02265 -0.02825 -0.02075 A4 -0.02653 -0.01640 -0.01640 -0.02653 -0.01605 A5 -0.02653 -0.01640 -0.01640 -0.02653 -0.01605 A6 0.00690 0.00176 0.00176 0.00690 0.00241 A7 0.02074 0.00577 0.00577 0.02074 0.00758 D1 0.00961 0.00266 0.00266 0.00961 0.00350 D2 -0.00961 -0.00266 -0.00266 -0.00961 -0.00350 A2 A3 A4 A5 A6 A2 0.23337 A3 -0.02075 0.26106 A4 -0.01605 -0.01708 0.23474 A5 -0.01605 -0.01708 -0.01526 0.23474 A6 0.00241 0.01861 0.00357 0.00357 0.01127 A7 0.00758 0.05318 0.01079 0.01079 0.01738 D1 0.00350 0.02475 0.00500 0.00500 0.00811 D2 -0.00350 -0.02475 -0.00500 -0.00500 -0.00811 A7 D1 D2 A7 0.05333 D1 0.02254 0.01554 D2 -0.02254 -0.01052 0.01554 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08810 0.10597 0.10700 0.15910 0.25000 Eigenvalues --- 0.29270 0.31476 0.31476 0.31858 RFO step: Lambda=-2.18723472D-02 EMin= 8.81037370D-02 Quartic linear search produced a step of 0.67283. Iteration 1 RMS(Cart)= 0.13889443 RMS(Int)= 0.01706404 Iteration 2 RMS(Cart)= 0.01533371 RMS(Int)= 0.00166973 Iteration 3 RMS(Cart)= 0.00007146 RMS(Int)= 0.00166919 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00166919 ClnCor: largest displacement from symmetrization is 8.23D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20630 -0.04731 -0.05506 -0.17662 -0.22769 2.97860 R2 3.24202 -0.02654 -0.03102 -0.10626 -0.13730 3.10472 R3 3.24202 -0.02654 -0.03102 -0.10626 -0.13730 3.10472 R4 3.20630 -0.04731 -0.05506 -0.17662 -0.22769 2.97860 A1 1.51245 -0.00297 -0.03926 0.04288 -0.00024 1.51221 A2 1.51245 -0.00297 -0.03926 0.04288 -0.00024 1.51221 A3 1.99606 -0.02402 -0.06616 -0.09560 -0.16037 1.83570 A4 1.51245 -0.00509 -0.03926 0.03870 -0.00024 1.51221 A5 1.51245 -0.00509 -0.03926 0.03870 -0.00024 1.51221 A6 3.02490 -0.00594 -0.07852 0.08577 -0.00048 3.02442 A7 2.96018 -0.00916 -0.12206 0.14386 0.02789 2.98807 D1 1.48009 -0.00322 -0.06103 0.07462 0.01394 1.49403 D2 -1.48009 0.00322 0.06103 -0.07462 -0.01394 -1.49403 Item Value Threshold Converged? Maximum Force 0.047307 0.000450 NO RMS Force 0.022653 0.000300 NO Maximum Displacement 0.316472 0.001800 NO RMS Displacement 0.143122 0.001200 NO Predicted change in Energy=-1.957613D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.084131 -0.048573 2 9 0 0.000000 0.119183 1.514467 3 9 0 1.635299 0.053002 0.030601 4 9 0 -1.635299 0.053002 0.030601 5 9 0 0.000000 1.371159 -0.654018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.576208 0.000000 3 F 1.642947 2.209172 0.000000 4 F 1.642947 2.209172 3.270597 0.000000 5 F 1.576208 2.503952 2.209172 2.209172 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.386288 2 9 0 0.000000 1.251976 -0.571308 3 9 0 1.635299 0.000000 0.227940 4 9 0 -1.635299 0.000000 0.227940 5 9 0 0.000000 -1.251976 -0.571308 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4215691 4.1852112 3.1357089 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 297.2853639937 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 79 RedAO= T EigKep= 3.85D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110080/Gau-26185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=6314827. 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) = -797.457734429 A.U. after 14 cycles NFock= 14 Conv=0.18D-08 -V/T= 2.0050 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 16 0.000000000 -0.018327414 -0.010581337 2 9 0.000000000 0.003969797 0.015438916 3 9 0.017190312 -0.000498887 -0.000288033 4 9 -0.017190312 -0.000498887 -0.000288033 5 9 0.000000000 0.015355392 -0.004281513 ------------------------------------------------------------------- Cartesian Forces: Max 0.018327414 RMS 0.010158002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017054762 RMS 0.009385343 Search for a local minimum. Step number 3 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.32D-02 DEPred=-1.96D-02 R= 6.74D-01 TightC=F SS= 1.41D+00 RLast= 4.10D-01 DXNew= 8.4853D-01 1.2306D+00 Trust test= 6.74D-01 RLast= 4.10D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.30626 R2 0.00344 0.32355 R3 0.00344 0.00878 0.32355 R4 -0.00851 0.00344 0.00344 0.30626 A1 0.00843 0.00482 0.00482 0.00843 0.21647 A2 0.00843 0.00482 0.00482 0.00843 -0.03353 A3 -0.03172 -0.02162 -0.02162 -0.03172 -0.00217 A4 0.01154 0.00660 0.00660 0.01154 -0.03169 A5 0.01154 0.00660 0.00660 0.01154 -0.03169 A6 0.00968 0.00466 0.00466 0.00968 0.00797 A7 0.01426 0.00421 0.00421 0.01426 0.02311 D1 0.00504 0.00085 0.00085 0.00504 0.01060 D2 -0.00504 -0.00085 -0.00085 -0.00504 -0.01060 A2 A3 A4 A5 A6 A2 0.21647 A3 -0.00217 0.25216 A4 -0.03169 0.00147 0.22043 A5 -0.03169 0.00147 -0.02957 0.22043 A6 0.00797 0.01715 0.00926 0.00926 0.01132 A7 0.02311 0.04462 0.02617 0.02617 0.01570 D1 0.01060 0.02033 0.01197 0.01197 0.00714 D2 -0.01060 -0.02033 -0.01197 -0.01197 -0.00714 A7 D1 D2 A7 0.04534 D1 0.01851 0.01355 D2 -0.01851 -0.00853 0.01355 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08091 0.10403 0.11863 0.25000 0.25184 Eigenvalues --- 0.30838 0.31476 0.31476 0.35069 RFO step: Lambda=-9.10518688D-04 EMin= 8.09083986D-02 Quartic linear search produced a step of -0.19541. Iteration 1 RMS(Cart)= 0.02958040 RMS(Int)= 0.00018411 Iteration 2 RMS(Cart)= 0.00031909 RMS(Int)= 0.00001650 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001650 ClnCor: largest displacement from symmetrization is 2.94D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97860 0.01582 0.04449 -0.00830 0.03604 3.01465 R2 3.10472 0.01705 0.02683 0.01537 0.04220 3.14692 R3 3.10472 0.01705 0.02683 0.01537 0.04220 3.14692 R4 2.97860 0.01582 0.04449 -0.00830 0.03604 3.01465 A1 1.51221 0.00094 0.00005 0.00666 0.00680 1.51901 A2 1.51221 0.00094 0.00005 0.00666 0.00680 1.51901 A3 1.83570 -0.00577 0.03134 -0.05464 -0.02331 1.81238 A4 1.51221 0.00118 0.00005 0.00688 0.00680 1.51901 A5 1.51221 0.00118 0.00005 0.00688 0.00680 1.51901 A6 3.02442 0.00187 0.00009 0.01332 0.01359 3.03801 A7 2.98807 0.00389 -0.00545 0.02669 0.02111 3.00918 D1 1.49403 0.00176 -0.00272 0.01318 0.01055 1.50459 D2 -1.49403 -0.00176 0.00272 -0.01318 -0.01055 -1.50459 Item Value Threshold Converged? Maximum Force 0.017055 0.000450 NO RMS Force 0.009385 0.000300 NO Maximum Displacement 0.045548 0.001800 NO RMS Displacement 0.029718 0.001200 NO Predicted change in Energy=-1.611796D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.086820 -0.050125 2 9 0 0.000000 0.137382 1.529323 3 9 0 1.659402 0.034231 0.019763 4 9 0 -1.659402 0.034231 0.019763 5 9 0 0.000000 1.393124 -0.645685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.595282 0.000000 3 F 1.665278 2.245668 0.000000 4 F 1.665278 2.245668 3.318804 0.000000 5 F 1.595282 2.511483 2.245668 2.245668 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.388961 2 9 0 0.000000 1.255742 -0.594927 3 9 0 1.659402 0.000000 0.249184 4 9 0 -1.659402 0.000000 0.249184 5 9 0 0.000000 -1.255742 -0.594927 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2735540 4.0343520 3.0713683 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 293.3824398438 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 79 RedAO= T EigKep= 3.86D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110080/Gau-26185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=6314827. 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) = -797.459384041 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0052 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 16 0.000000000 -0.002553135 -0.001474053 2 9 0.000000000 0.001575822 0.000249173 3 9 0.003483413 -0.000013194 -0.000007617 4 9 -0.003483413 -0.000013194 -0.000007617 5 9 0.000000000 0.001003701 0.001240115 ------------------------------------------------------------------- Cartesian Forces: Max 0.003483413 RMS 0.001592707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004558105 RMS 0.001882497 Search for a local minimum. Step number 4 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.65D-03 DEPred=-1.61D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.80D-02 DXNew= 1.4270D+00 2.6395D-01 Trust test= 1.02D+00 RLast= 8.80D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.33749 R2 0.01584 0.30990 R3 0.01584 -0.00487 0.30990 R4 0.02272 0.01584 0.01584 0.33749 A1 0.00268 -0.00629 -0.00629 0.00268 0.21068 A2 0.00268 -0.00629 -0.00629 0.00268 -0.03932 A3 -0.00595 0.02311 0.02311 -0.00595 0.00829 A4 0.00556 -0.00547 -0.00547 0.00556 -0.03787 A5 0.00556 -0.00547 -0.00547 0.00556 -0.03787 A6 0.01248 0.00508 0.00508 0.01248 0.00669 A7 0.02080 0.00690 0.00690 0.02080 0.02111 D1 0.00826 0.00262 0.00262 0.00826 0.00985 D2 -0.00826 -0.00262 -0.00262 -0.00826 -0.00985 A2 A3 A4 A5 A6 A2 0.21068 A3 0.00829 0.21069 A4 -0.03787 0.01348 0.21383 A5 -0.03787 0.01348 -0.03617 0.21383 A6 0.00669 0.02144 0.00800 0.00800 0.01189 A7 0.02111 0.05219 0.02435 0.02435 0.01745 D1 0.00985 0.02321 0.01132 0.01132 0.00800 D2 -0.00985 -0.02321 -0.01132 -0.01132 -0.00800 A7 D1 D2 A7 0.05047 D1 0.02098 0.01473 D2 -0.02098 -0.00971 0.01473 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07353 0.09511 0.12014 0.23659 0.25000 Eigenvalues --- 0.30193 0.31476 0.31476 0.38157 RFO step: Lambda=-1.89617990D-04 EMin= 7.35253444D-02 Quartic linear search produced a step of 0.20245. Iteration 1 RMS(Cart)= 0.02463216 RMS(Int)= 0.00024097 Iteration 2 RMS(Cart)= 0.00018693 RMS(Int)= 0.00013964 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013964 ClnCor: largest displacement from symmetrization is 2.94D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01465 0.00047 0.00730 -0.00946 -0.00231 3.01234 R2 3.14692 0.00347 0.00854 0.00594 0.01448 3.16140 R3 3.14692 0.00347 0.00854 0.00594 0.01448 3.16140 R4 3.01465 0.00047 0.00730 -0.00946 -0.00231 3.01234 A1 1.51901 0.00007 0.00138 0.00379 0.00534 1.52435 A2 1.51901 0.00007 0.00138 0.00379 0.00534 1.52435 A3 1.81238 -0.00456 -0.00472 -0.02980 -0.03457 1.77781 A4 1.51901 0.00000 0.00138 0.00384 0.00534 1.52435 A5 1.51901 0.00000 0.00138 0.00384 0.00534 1.52435 A6 3.03801 0.00015 0.00275 0.00757 0.01068 3.04869 A7 3.00918 0.00067 0.00427 0.01390 0.01784 3.02701 D1 1.50459 0.00039 0.00214 0.00690 0.00892 1.51351 D2 -1.50459 -0.00039 -0.00214 -0.00690 -0.00892 -1.51351 Item Value Threshold Converged? Maximum Force 0.004558 0.000450 NO RMS Force 0.001882 0.000300 NO Maximum Displacement 0.048350 0.001800 NO RMS Displacement 0.024675 0.001200 NO Predicted change in Energy=-1.323299D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.088310 -0.050986 2 9 0 0.000000 0.162968 1.523145 3 9 0 1.668394 0.018426 0.010638 4 9 0 -1.668394 0.018426 0.010638 5 9 0 0.000000 1.400566 -0.620438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.594061 0.000000 3 F 1.672940 2.256570 0.000000 4 F 1.672940 2.256570 3.336788 0.000000 5 F 1.594061 2.475197 2.256570 2.256570 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.390436 2 9 0 0.000000 1.237599 -0.614242 3 9 0 1.668394 0.000000 0.267188 4 9 0 -1.668394 0.000000 0.267188 5 9 0 0.000000 -1.237599 -0.614242 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3081225 3.9580657 3.0822677 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.8482190894 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 79 RedAO= T EigKep= 3.75D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110080/Gau-26185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=6314827. 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) = -797.459521458 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0052 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 16 0.000000000 -0.000029234 -0.000016878 2 9 0.000000000 -0.000019220 0.000081283 3 9 -0.000113218 -0.000006165 -0.000003559 4 9 0.000113218 -0.000006165 -0.000003559 5 9 0.000000000 0.000060783 -0.000057286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113218 RMS 0.000052173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113435 RMS 0.000059987 Search for a local minimum. Step number 5 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.37D-04 DEPred=-1.32D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.83D-02 DXNew= 1.4270D+00 1.4483D-01 Trust test= 1.04D+00 RLast= 4.83D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.31317 R2 -0.00129 0.30001 R3 -0.00129 -0.01476 0.30001 R4 -0.00160 -0.00129 -0.00129 0.31317 A1 0.00424 -0.01184 -0.01184 0.00424 0.20860 A2 0.00424 -0.01184 -0.01184 0.00424 -0.04140 A3 -0.01516 0.01635 0.01635 -0.01516 0.01975 A4 0.00723 -0.01148 -0.01148 0.00723 -0.03962 A5 0.00723 -0.01148 -0.01148 0.00723 -0.03962 A6 0.01020 0.00414 0.00414 0.01020 0.00711 A7 0.01596 0.00829 0.00829 0.01596 0.02197 D1 0.00598 0.00392 0.00392 0.00598 0.01011 D2 -0.00598 -0.00392 -0.00392 -0.00598 -0.01011 A2 A3 A4 A5 A6 A2 0.20860 A3 0.01975 0.20450 A4 -0.03962 0.02615 0.21253 A5 -0.03962 0.02615 -0.03747 0.21253 A6 0.00711 0.02062 0.00863 0.00863 0.01228 A7 0.02197 0.04599 0.02561 0.02561 0.01869 D1 0.01011 0.01922 0.01173 0.01173 0.00855 D2 -0.01011 -0.01922 -0.01173 -0.01173 -0.00855 A7 D1 D2 A7 0.05470 D1 0.02299 0.01571 D2 -0.02299 -0.01069 0.01571 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07156 0.09380 0.12207 0.24581 0.25000 Eigenvalues --- 0.29156 0.31476 0.31476 0.31925 RFO step: Lambda=-5.34810802D-08 EMin= 7.15626535D-02 Quartic linear search produced a step of -0.02359. Iteration 1 RMS(Cart)= 0.00055090 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000276 ClnCor: largest displacement from symmetrization is 1.07D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01234 0.00008 0.00005 0.00027 0.00033 3.01266 R2 3.16140 -0.00011 -0.00034 -0.00009 -0.00043 3.16097 R3 3.16140 -0.00011 -0.00034 -0.00009 -0.00043 3.16097 R4 3.01234 0.00008 0.00005 0.00027 0.00033 3.01266 A1 1.52435 0.00000 -0.00013 0.00002 -0.00011 1.52424 A2 1.52435 0.00000 -0.00013 0.00002 -0.00011 1.52424 A3 1.77781 0.00010 0.00082 -0.00007 0.00074 1.77855 A4 1.52435 0.00000 -0.00013 0.00002 -0.00011 1.52424 A5 1.52435 0.00000 -0.00013 0.00002 -0.00011 1.52424 A6 3.04869 0.00000 -0.00025 0.00004 -0.00022 3.04847 A7 3.02701 0.00000 -0.00042 0.00005 -0.00036 3.02665 D1 1.51351 0.00000 -0.00021 0.00003 -0.00018 1.51333 D2 -1.51351 0.00000 0.00021 -0.00003 0.00018 -1.51333 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.001153 0.001800 YES RMS Displacement 0.000552 0.001200 YES Predicted change in Energy=-1.135944D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5941 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.6729 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.6729 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.5941 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 87.3386 -DE/DX = 0.0 ! ! A2 A(2,1,4) 87.3386 -DE/DX = 0.0 ! ! A3 A(2,1,5) 101.8608 -DE/DX = 0.0001 ! ! A4 A(3,1,5) 87.3386 -DE/DX = 0.0 ! ! A5 A(4,1,5) 87.3386 -DE/DX = 0.0 ! ! A6 L(3,1,4,2,-1) 174.6773 -DE/DX = 0.0 ! ! A7 L(3,1,4,2,-2) 173.435 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 86.7175 -DE/DX = 0.0 ! ! D2 D(2,1,5,4) -86.7175 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.088310 -0.050986 2 9 0 0.000000 0.162968 1.523145 3 9 0 1.668394 0.018426 0.010638 4 9 0 -1.668394 0.018426 0.010638 5 9 0 0.000000 1.400566 -0.620438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.594061 0.000000 3 F 1.672940 2.256570 0.000000 4 F 1.672940 2.256570 3.336788 0.000000 5 F 1.594061 2.475197 2.256570 2.256570 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.390436 2 9 0 0.000000 1.237599 -0.614242 3 9 0 1.668394 0.000000 0.267188 4 9 0 -1.668394 0.000000 0.267188 5 9 0 0.000000 -1.237599 -0.614242 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3081225 3.9580657 3.0822677 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.19361 -24.77413 -24.77413 -24.70205 -24.70205 Alpha occ. eigenvalues -- -8.21388 -6.17950 -6.17809 -6.17186 -1.32230 Alpha occ. eigenvalues -- -1.26054 -1.19425 -1.17960 -0.78969 -0.61599 Alpha occ. eigenvalues -- -0.59428 -0.57951 -0.50828 -0.49121 -0.47588 Alpha occ. eigenvalues -- -0.47357 -0.42566 -0.41703 -0.40569 -0.39771 Alpha occ. eigenvalues -- -0.34276 Alpha virt. eigenvalues -- -0.07957 -0.00754 0.05847 0.25361 0.29953 Alpha virt. eigenvalues -- 0.30255 0.30587 0.54169 0.56889 0.57814 Alpha virt. eigenvalues -- 0.80871 0.84283 1.07949 1.09466 1.10541 Alpha virt. eigenvalues -- 1.12452 1.12681 1.17964 1.18756 1.19769 Alpha virt. eigenvalues -- 1.29241 1.30485 1.34372 1.41905 1.44848 Alpha virt. eigenvalues -- 1.45643 1.73039 1.73340 1.73735 1.74121 Alpha virt. eigenvalues -- 1.76686 1.79790 1.80432 1.83037 1.84581 Alpha virt. eigenvalues -- 1.85302 1.96393 1.97165 1.98569 1.99007 Alpha virt. eigenvalues -- 1.99564 2.03628 2.04259 2.14817 2.37843 Alpha virt. eigenvalues -- 2.42502 2.72839 2.80243 3.77368 3.89128 Alpha virt. eigenvalues -- 4.08397 4.37789 4.90174 Condensed to atoms (all electrons): 1 2 3 4 5 1 S 14.120372 0.182429 0.097543 0.097543 0.182429 2 F 0.182429 9.155774 -0.024271 -0.024271 -0.011368 3 F 0.097543 -0.024271 9.331402 0.001148 -0.024271 4 F 0.097543 -0.024271 0.001148 9.331402 -0.024271 5 F 0.182429 -0.011368 -0.024271 -0.024271 9.155774 Mulliken charges: 1 1 S 1.319684 2 F -0.278292 3 F -0.381550 4 F -0.381550 5 F -0.278292 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.319684 2 F -0.278292 3 F -0.381550 4 F -0.381550 5 F -0.278292 Electronic spatial extent (au): = 387.1192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8844 Tot= 0.8844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2691 YY= -30.7769 ZZ= -30.0540 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9024 YY= 1.5898 ZZ= 2.3126 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.2150 XYY= 0.0000 XXY= 0.0000 XXZ= -3.0247 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0909 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.6964 YYYY= -106.1968 ZZZZ= -57.4082 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.0255 XXZZ= -40.4065 YYZZ= -26.2464 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.928482190894D+02 E-N=-2.482219989409D+03 KE= 7.933115694456D+02 Symmetry A1 KE= 5.090202795865D+02 Symmetry A2 KE= 1.280171806500D+01 Symmetry B1 KE= 1.355073075331D+02 Symmetry B2 KE= 1.359822642610D+02 B after Tr= 0.000000 0.020767 0.011990 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: S F,1,B1 F,1,B2,2,A1 F,1,B3,2,A2,3,D1,0 F,1,B4,2,A3,3,D2,0 Variables: B1=1.59406081 B2=1.67293997 B3=1.67293997 B4=1.59406081 A1=87.33864644 A2=87.33864644 A3=101.86082333 D1=-173.43499256 D2=-86.71749628 1\1\GINC-COMPUTE-0-11\FOpt\RB3LYP\6-31G(d)\F4S1\BESSELMAN\22-Apr-2017\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\F4S\\0,1\S,0.,-0.0883 102109,-0.050985924\F,0.,0.1629678783,1.5231453251\F,1.6683938192,0.01 8426148,0.0106383415\F,-1.6683938192,0.018426148,0.0106383415\F,0.,1.4 005664843,-0.6204383399\\Version=EM64L-G09RevD.01\State=1-A1\HF=-797.4 595215\RMSD=4.460e-09\RMSF=5.217e-05\Dipole=0.,-0.3013378,-0.1739775\Q uadrupole=-2.9013496,1.5850277,1.3163219,0.,0.,0.232706\PG=C02V [C2(S1 ),SGV(F2),SGV'(F2)]\\@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 1 minutes 20.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 11:17:26 2017. 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-13362/110080/Gau-26185.chk" --- F4S --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.,-0.0883102109,-0.050985924 F,0,0.,0.1629678783,1.5231453251 F,0,1.6683938192,0.018426148,0.0106383415 F,0,-1.6683938192,0.018426148,0.0106383415 F,0,0.,1.4005664843,-0.6204383399 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5941 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6729 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.6729 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5941 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 87.3386 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 87.3386 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 101.8608 calculate D2E/DX2 analytically ! ! A4 A(3,1,5) 87.3386 calculate D2E/DX2 analytically ! ! A5 A(4,1,5) 87.3386 calculate D2E/DX2 analytically ! ! A6 L(3,1,4,2,-1) 174.6773 calculate D2E/DX2 analytically ! ! A7 L(3,1,4,2,-2) 173.435 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,3) 86.7175 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,4) -86.7175 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 16 0 0.000000 -0.088310 -0.050986 2 9 0 0.000000 0.162968 1.523145 3 9 0 1.668394 0.018426 0.010638 4 9 0 -1.668394 0.018426 0.010638 5 9 0 0.000000 1.400566 -0.620438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.594061 0.000000 3 F 1.672940 2.256570 0.000000 4 F 1.672940 2.256570 3.336788 0.000000 5 F 1.594061 2.475197 2.256570 2.256570 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.390436 2 9 0 0.000000 1.237599 -0.614242 3 9 0 1.668394 0.000000 0.267188 4 9 0 -1.668394 0.000000 0.267188 5 9 0 0.000000 -1.237599 -0.614242 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3081225 3.9580657 3.0822677 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.8482190894 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 79 RedAO= T EigKep= 3.75D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110080/Gau-26185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=6314827. 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) = -797.459521458 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 79 NOA= 26 NOB= 26 NVA= 53 NVB= 53 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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=6277963. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.15D-14 8.33D-09 XBig12= 2.36D+01 3.33D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.15D-14 8.33D-09 XBig12= 4.79D+00 5.45D-01. 12 vectors produced by pass 2 Test12= 1.15D-14 8.33D-09 XBig12= 1.22D-01 1.55D-01. 12 vectors produced by pass 3 Test12= 1.15D-14 8.33D-09 XBig12= 2.09D-03 1.71D-02. 12 vectors produced by pass 4 Test12= 1.15D-14 8.33D-09 XBig12= 1.41D-05 1.19D-03. 12 vectors produced by pass 5 Test12= 1.15D-14 8.33D-09 XBig12= 7.58D-08 7.08D-05. 9 vectors produced by pass 6 Test12= 1.15D-14 8.33D-09 XBig12= 1.58D-10 2.80D-06. 3 vectors produced by pass 7 Test12= 1.15D-14 8.33D-09 XBig12= 3.11D-13 1.05D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 84 with 12 vectors. Isotropic polarizability for W= 0.000000 22.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.19361 -24.77413 -24.77413 -24.70205 -24.70205 Alpha occ. eigenvalues -- -8.21388 -6.17950 -6.17809 -6.17186 -1.32230 Alpha occ. eigenvalues -- -1.26054 -1.19425 -1.17960 -0.78969 -0.61599 Alpha occ. eigenvalues -- -0.59428 -0.57951 -0.50828 -0.49121 -0.47588 Alpha occ. eigenvalues -- -0.47357 -0.42566 -0.41703 -0.40569 -0.39771 Alpha occ. eigenvalues -- -0.34276 Alpha virt. eigenvalues -- -0.07957 -0.00754 0.05847 0.25361 0.29953 Alpha virt. eigenvalues -- 0.30255 0.30587 0.54169 0.56889 0.57814 Alpha virt. eigenvalues -- 0.80871 0.84283 1.07949 1.09466 1.10541 Alpha virt. eigenvalues -- 1.12452 1.12681 1.17964 1.18756 1.19769 Alpha virt. eigenvalues -- 1.29241 1.30485 1.34372 1.41905 1.44848 Alpha virt. eigenvalues -- 1.45643 1.73039 1.73340 1.73735 1.74121 Alpha virt. eigenvalues -- 1.76686 1.79790 1.80432 1.83037 1.84581 Alpha virt. eigenvalues -- 1.85302 1.96393 1.97165 1.98569 1.99007 Alpha virt. eigenvalues -- 1.99564 2.03628 2.04259 2.14817 2.37843 Alpha virt. eigenvalues -- 2.42502 2.72839 2.80243 3.77368 3.89128 Alpha virt. eigenvalues -- 4.08397 4.37789 4.90174 Condensed to atoms (all electrons): 1 2 3 4 5 1 S 14.120372 0.182429 0.097543 0.097543 0.182429 2 F 0.182429 9.155774 -0.024271 -0.024271 -0.011368 3 F 0.097543 -0.024271 9.331402 0.001148 -0.024271 4 F 0.097543 -0.024271 0.001148 9.331402 -0.024271 5 F 0.182429 -0.011368 -0.024271 -0.024271 9.155774 Mulliken charges: 1 1 S 1.319685 2 F -0.278292 3 F -0.381550 4 F -0.381550 5 F -0.278292 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.319685 2 F -0.278292 3 F -0.381550 4 F -0.381550 5 F -0.278292 APT charges: 1 1 S 2.215780 2 F -0.478000 3 F -0.629891 4 F -0.629891 5 F -0.478000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 2.215780 2 F -0.478000 3 F -0.629891 4 F -0.629891 5 F -0.478000 Electronic spatial extent (au): = 387.1192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8844 Tot= 0.8844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2691 YY= -30.7769 ZZ= -30.0540 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9024 YY= 1.5898 ZZ= 2.3126 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.2150 XYY= 0.0000 XXY= 0.0000 XXZ= -3.0247 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0909 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.6964 YYYY= -106.1968 ZZZZ= -57.4082 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.0255 XXZZ= -40.4065 YYZZ= -26.2464 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.928482190894D+02 E-N=-2.482219988789D+03 KE= 7.933115693299D+02 Symmetry A1 KE= 5.090202795249D+02 Symmetry A2 KE= 1.280171805673D+01 Symmetry B1 KE= 1.355073075418D+02 Symmetry B2 KE= 1.359822642064D+02 Exact polarizability: 27.667 0.000 22.010 0.000 0.000 17.255 Approx polarizability: 46.024 0.000 36.405 0.000 0.000 24.832 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 --- -6.2535 -0.0028 0.0013 0.0032 8.9752 11.0197 Low frequencies --- 188.8537 330.3594 435.4532 Diagonal vibrational polarizability: 21.2612425 7.9659648 6.5337113 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 B2 A2 Frequencies -- 188.8537 330.3560 435.4531 Red. masses -- 19.0022 20.7749 18.9984 Frc consts -- 0.3993 1.3358 2.1225 IR Inten -- 0.5069 9.8420 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.02 0.00 0.37 0.00 0.00 0.00 0.00 2 9 0.00 0.36 0.42 0.00 0.27 -0.16 0.57 0.00 0.00 3 9 -0.05 0.00 -0.44 0.00 -0.58 0.00 0.00 0.42 0.00 4 9 0.05 0.00 -0.44 0.00 -0.58 0.00 0.00 -0.42 0.00 5 9 0.00 -0.36 0.42 0.00 0.27 0.16 -0.57 0.00 0.00 4 5 6 A1 B1 A1 Frequencies -- 487.0193 495.7706 584.1988 Red. masses -- 21.2002 19.4849 19.0573 Frc consts -- 2.9627 2.8217 3.8321 IR Inten -- 20.6322 1.9589 2.6161 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.41 -0.19 0.00 0.00 0.00 0.00 -0.07 2 9 0.00 -0.51 0.03 0.52 0.00 0.00 0.00 -0.13 0.12 3 9 -0.11 0.00 -0.37 -0.36 0.00 -0.29 0.68 0.00 -0.07 4 9 0.11 0.00 -0.37 -0.36 0.00 0.29 -0.68 0.00 -0.07 5 9 0.00 0.51 0.03 0.52 0.00 0.00 0.00 0.13 0.12 7 8 9 B1 B2 A1 Frequencies -- 806.8280 852.5203 867.7730 Red. masses -- 25.1514 23.0169 23.1256 Frc consts -- 9.6466 9.8561 10.2602 IR Inten -- 509.1130 149.5936 100.8479 Atom AN X Y Z X Y Z X Y Z 1 16 0.69 0.00 0.00 0.00 0.56 0.00 0.00 0.00 0.56 2 9 -0.08 0.00 0.00 0.00 -0.46 0.37 0.00 0.38 -0.40 3 9 -0.50 0.00 0.09 0.00 -0.01 0.00 0.19 0.00 -0.08 4 9 -0.50 0.00 -0.09 0.00 -0.01 0.00 -0.19 0.00 -0.08 5 9 -0.08 0.00 0.00 0.00 -0.46 -0.37 0.00 -0.38 -0.40 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 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 Molecular mass: 107.96568 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 286.09800 455.96545 585.52384 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.30274 0.18996 0.14793 Rotational constants (GHZ): 6.30812 3.95807 3.08227 Zero-point vibrational energy 30198.4 (Joules/Mol) 7.21758 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.72 475.31 626.52 700.71 713.30 (Kelvin) 840.53 1160.84 1226.59 1248.53 Zero-point correction= 0.011502 (Hartree/Particle) Thermal correction to Energy= 0.016405 Thermal correction to Enthalpy= 0.017349 Thermal correction to Gibbs Free Energy= -0.016439 Sum of electronic and zero-point Energies= -797.448020 Sum of electronic and thermal Energies= -797.443117 Sum of electronic and thermal Enthalpies= -797.442172 Sum of electronic and thermal Free Energies= -797.475960 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 10.294 16.182 71.112 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.947 Rotational 0.889 2.981 24.461 Vibrational 8.517 10.220 6.705 Vibration 1 0.633 1.855 2.239 Vibration 2 0.713 1.615 1.258 Vibration 3 0.796 1.393 0.841 Vibration 4 0.843 1.279 0.691 Vibration 5 0.851 1.259 0.669 Vibration 6 0.941 1.066 0.478 Q Log10(Q) Ln(Q) Total Bot 0.364165D+08 7.561298 17.410532 Total V=0 0.710913D+13 12.851817 29.592402 Vib (Bot) 0.166956D-04 -4.777398 -11.000366 Vib (Bot) 1 0.106020D+01 0.025390 0.058462 Vib (Bot) 2 0.565467D+00 -0.247593 -0.570104 Vib (Bot) 3 0.398424D+00 -0.399654 -0.920238 Vib (Bot) 4 0.341335D+00 -0.466819 -1.074891 Vib (Bot) 5 0.332753D+00 -0.477878 -1.100355 Vib (Bot) 6 0.259742D+00 -0.585458 -1.348067 Vib (V=0) 0.325927D+01 0.513121 1.181504 Vib (V=0) 1 0.167219D+01 0.223286 0.514135 Vib (V=0) 2 0.125482D+01 0.098581 0.226992 Vib (V=0) 3 0.113933D+01 0.056649 0.130440 Vib (V=0) 4 0.110540D+01 0.043520 0.100208 Vib (V=0) 5 0.110060D+01 0.041631 0.095859 Vib (V=0) 6 0.106344D+01 0.026713 0.061510 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.440944D+08 7.644384 17.601844 Rotational 0.494666D+05 4.694312 10.809053 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 -0.000029231 -0.000016876 2 9 0.000000000 -0.000019219 0.000081275 3 9 -0.000113214 -0.000006164 -0.000003559 4 9 0.000113214 -0.000006164 -0.000003559 5 9 0.000000000 0.000060777 -0.000057282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113214 RMS 0.000052170 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113431 RMS 0.000059984 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. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.32140 R2 0.02102 0.24000 R3 0.02102 0.02160 0.24000 R4 0.01026 0.02102 0.02102 0.32140 A1 0.01060 0.00774 -0.01107 -0.00105 0.07063 A2 0.01060 -0.01107 0.00774 -0.00105 -0.03716 A3 0.00404 -0.00136 -0.00136 0.00595 0.02114 A4 -0.00062 0.01845 -0.02316 0.01420 -0.02716 A5 -0.00062 -0.02316 0.01845 0.01420 0.02660 A6 0.02121 -0.00333 -0.00333 -0.00210 0.03347 A7 0.00277 -0.00537 -0.00537 0.02793 0.00407 D1 0.01048 0.01194 -0.01619 0.00160 0.06526 D2 -0.01048 0.01619 -0.01194 -0.00160 0.03360 A2 A3 A4 A5 A6 A2 0.07063 A3 0.02114 0.21593 A4 0.02660 0.03771 0.23349 A5 -0.02716 0.03771 -0.17142 0.23349 A6 0.03347 0.04229 -0.00057 -0.00057 0.06694 A7 0.00407 0.06089 0.05899 0.05899 0.00814 D1 -0.03360 0.01702 0.01973 -0.01151 0.03166 D2 -0.06526 -0.01702 0.01151 -0.01973 -0.03166 A7 D1 D2 A7 0.11535 D1 0.01316 0.07000 D2 -0.01316 0.03784 0.07000 ITU= 0 Eigenvalues --- 0.09052 0.12975 0.17233 0.23749 0.24373 Eigenvalues --- 0.29505 0.31818 0.35930 0.42289 Angle between quadratic step and forces= 27.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051063 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 6.45D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01234 0.00008 0.00000 0.00032 0.00032 3.01266 R2 3.16140 -0.00011 0.00000 -0.00050 -0.00050 3.16090 R3 3.16140 -0.00011 0.00000 -0.00050 -0.00050 3.16090 R4 3.01234 0.00008 0.00000 0.00032 0.00032 3.01266 A1 1.52435 0.00000 0.00000 -0.00011 -0.00011 1.52424 A2 1.52435 0.00000 0.00000 -0.00011 -0.00011 1.52424 A3 1.77781 0.00010 0.00000 0.00064 0.00064 1.77845 A4 1.52435 0.00000 0.00000 -0.00011 -0.00011 1.52424 A5 1.52435 0.00000 0.00000 -0.00011 -0.00011 1.52424 A6 3.04869 0.00000 0.00000 -0.00022 -0.00022 3.04848 A7 3.02701 0.00000 0.00000 -0.00034 -0.00034 3.02667 D1 1.51351 0.00000 0.00000 -0.00017 -0.00017 1.51333 D2 -1.51351 0.00000 0.00000 0.00017 0.00017 -1.51333 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.001030 0.001800 YES RMS Displacement 0.000511 0.001200 YES Predicted change in Energy=-1.129781D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5941 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.6729 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.6729 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.5941 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 87.3386 -DE/DX = 0.0 ! ! A2 A(2,1,4) 87.3386 -DE/DX = 0.0 ! ! A3 A(2,1,5) 101.8608 -DE/DX = 0.0001 ! ! A4 A(3,1,5) 87.3386 -DE/DX = 0.0 ! ! A5 A(4,1,5) 87.3386 -DE/DX = 0.0 ! ! A6 L(3,1,4,2,-1) 174.6773 -DE/DX = 0.0 ! ! A7 L(3,1,4,2,-2) 173.435 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 86.7175 -DE/DX = 0.0 ! ! D2 D(2,1,5,4) -86.7175 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-11\Freq\RB3LYP\6-31G(d)\F4S1\BESSELMAN\22-Apr-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\F4S\\0,1\S,0.,-0.0883102109,-0.050985924\F,0.,0.1629678783,1.523145 3251\F,1.6683938192,0.018426148,0.0106383415\F,-1.6683938192,0.0184261 48,0.0106383415\F,0.,1.4005664843,-0.6204383399\\Version=EM64L-G09RevD .01\State=1-A1\HF=-797.4595215\RMSD=1.080e-09\RMSF=5.217e-05\ZeroPoint =0.011502\Thermal=0.0164049\Dipole=0.,-0.3013379,-0.1739775\DipoleDeri v=3.253856,0.,0.,0.,1.6737041,-0.0399039,0.,-0.0399039,1.7197811,-0.33 69473,0.,0.,0.,-0.2131262,-0.2192503,0.,-0.0007165,-0.8839252,-1.28998 07,-0.0116996,-0.0067548,-0.2105792,-0.324552,-0.0427928,-0.121578,-0. 0427928,-0.2751392,-1.2899807,0.0116997,0.0067548,0.2105792,-0.324552, -0.0427928,0.121578,-0.0427928,-0.2751392,-0.3369473,0.,0.,0.,-0.81147 39,0.3447397,0.,0.1262059,-0.2855776\Polar=27.6668744,0.,18.4440198,0. ,-2.058962,20.8215044\PG=C02V [C2(S1),SGV(F2),SGV'(F2)]\NImag=0\\0.492 97237,0.,0.45952202,0.,0.03086100,0.42388681,-0.06210558,0.,0.,0.09306 084,0.,-0.06035301,-0.07836713,0.,0.03114237,0.,-0.04435700,-0.2799037 7,0.,0.04411863,0.31483667,-0.18438060,-0.04161908,-0.02402879,-0.0179 9648,0.00291169,0.02147109,0.23994531,-0.04440833,-0.06050591,-0.01694 308,0.00800500,0.01020711,-0.00374911,0.00722300,0.04689700,-0.0256391 6,-0.01694308,-0.04094172,0.04227574,0.00615447,-0.01329790,0.00417020 ,-0.00074213,0.04775394,-0.18438060,0.04161908,0.02402878,-0.01799648, -0.00291169,-0.02147109,-0.01957175,-0.01143403,-0.00660144,0.23994531 ,0.04440833,-0.06050591,-0.01694308,-0.00800500,0.01020711,-0.00374911 ,0.01143403,0.00978190,0.00570322,-0.00722300,0.04689700,0.02563916,-0 .01694308,-0.04094172,-0.04227574,0.00615447,-0.01329790,0.00660144,0. 00570322,0.00319638,-0.00417020,-0.00074213,0.04775394,-0.06210558,0., 0.,0.00503771,0.,0.,-0.01799648,0.04061437,-0.01420534,-0.01799648,-0. 04061437,0.01420534,0.09306084,0.,-0.27815719,0.08139229,0.,0.00879643 ,0.00773659,0.02005036,-0.00638010,0.00582752,-0.02005036,-0.00638010, 0.00582752,0.,0.28212095,0.,0.04738217,-0.06209960,0.,0.02193956,-0.00 833710,-0.00821395,0.01573110,0.00328930,0.00821395,0.01573110,0.00328 930,0.,-0.10078393,0.06385809\\0.,0.00002923,0.00001688,0.,0.00001922, -0.00008127,0.00011321,0.00000616,0.00000356,-0.00011321,0.00000616,0. 00000356,0.,-0.00006078,0.00005728\\\@ ON A CLEAR DISK YOU CAN SEEK FOREVER. Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 11:17:30 2017.