Entering Gaussian System, Link 0=/u1/pgm/g98/g98 Initial command: /u1/pgm/g98/l1.exe /work1/user/g98scratch/d2_g98_0/Gau-22223.inp -scrdir=/work1/user/g98scratch/d2_g98_0/ Entering Link 1 = /u1/pgm/g98/l1.exe PID= 22224. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 98, Revision A.7, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998. ********************************************* Gaussian 98: x86-Linux-G98RevA.7 11-Apr-1999 1-Aug-2005 ********************************************* %mem = 20000000 ------------------------------- #p MP2/6-31+G(d,p) Opt units=au ------------------------------- 1/18=20,20=1,38=1/1,3; 2/9=110,17=6,18=5/2; 3/5=1,6=6,7=111,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4/2; 8/6=4,10=1,23=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=111,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4/2; 8/6=4,10=1,23=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; Leave Link 1 at Mon Aug 1 18:14:05 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) ------------------------- (HF)2 MP2/6-31+G(d,p) Opt ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F F 1 r1 H 1 r2 2 a1 H 2 r3 1 a2 3 180. 0 Variables: r1 5.174 r2 1.75 r3 1.744 a1 7.3 a2 112. Leave Link 101 at Mon Aug 1 18:14:05 2005, MaxMem= 20000000 cpu: 0.1 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,3) 0.9261 estimate D2E/DX2 ! ! R2 R(2,3) 1.8232 estimate D2E/DX2 ! ! R3 R(2,4) 0.9229 estimate D2E/DX2 ! ! A1 A(3,2,4) 115.7004 estimate D2E/DX2 ! ! A2 L(1,3,2,4,-1) 168.9996 estimate D2E/DX2 ! ! A3 L(1,3,2,4,-2) 180. estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 1 18:14:05 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.737963 3 1 0 0.117669 0.000000 0.918554 4 1 0 -0.855684 0.000000 3.083682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.737963 0.000000 3 H 0.926060 1.823210 0.000000 4 H 3.200202 0.922885 2.373857 0.000000 Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.036901 1.432195 0.000000 2 9 0 0.036901 -1.305768 0.000000 3 1 0 0.154570 0.513641 0.000000 4 1 0 -0.818783 -1.651487 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 714.6707576 6.7956323 6.7316230 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Mon Aug 1 18:14:05 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31+G(d,p) (6D, 7F) There are 36 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions 78 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.2819456769 Hartrees. Leave Link 301 at Mon Aug 1 18:14:05 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 36 12 NBsUse= 48 1.00D-04 NBFU= 36 12 Leave Link 302 at Mon Aug 1 18:14:06 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 18:14:06 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l401.exe) Projected INDO Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') 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') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Leave Link 401 at Mon Aug 1 18:14:06 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 1134318. IEnd= 12228 IEndB= 12228 NGot= 20000000 MDV= 19302259 LenX= 19302259 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.229808862602240D+03 DIIS: error= 2.42D-01 at cycle 1. T= 2750. Gap= 0.642 NK=0 IS= 1 IE= 48 NO(<0.9)= 0 NV(>0.1)= 0 10.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.51D-02 MaxDP=1.62D-01 Cycle 2 Pass 1 IDiag 1: E=-0.230251855356961D+03 Delta-E= -0.442992754722 DIIS: error= 6.80D-02 at cycle 2. Coeff:-0.141D+00-0.859D+00 T= 2585. Gap= 0.858 NK=0 IS= 1 IE= 48 NO(<0.9)= 0 NV(>0.1)= 0 10.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=4.69D-03 MaxDP=7.12D-02 Cycle 3 Pass 1 IDiag 1: E=-0.230322759517498D+03 Delta-E= -0.070904160537 DIIS: error= 2.69D-02 at cycle 3. Coeff: 0.238D-01-0.224D+00-0.800D+00 T= 2289. Gap= 0.788 NK=0 IS= 1 IE= 48 NO(<0.9)= 0 NV(>0.1)= 0 10.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.44D-03 MaxDP=2.30D-02 Cycle 4 Pass 1 IDiag 1: E=-0.230335241788664D+03 Delta-E= -0.012482271166 DIIS: error= 5.50D-03 at cycle 4. Coeff:-0.709D-02 0.134D+00 0.339D+00-0.147D+01 T= 1562. Gap= 0.780 NK=0 IS= 1 IE= 48 NO(<0.9)= 0 NV(>0.1)= 0 10.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=7.51D-04 MaxDP=9.84D-03 Cycle 5 Pass 1 IDiag 1: E=-0.230336417277826D+03 Delta-E= -0.001175489162 DIIS: error= 5.84D-04 at cycle 5. Coeff: 0.457D-03-0.229D-01-0.349D-01 0.304D+00-0.125D+01 RMSDP=9.63D-05 MaxDP=1.40D-03 Cycle 6 Pass 1 IDiag 1: E=-0.230336439639901D+03 Delta-E= -0.000022362075 DIIS: error= 9.14D-05 at cycle 6. Coeff: 0.186D-03-0.336D-02-0.608D-02 0.324D-01 0.739D-02-0.103D+01 RMSDP=1.08D-05 MaxDP=1.13D-04 Cycle 7 Pass 1 IDiag 1: E=-0.230336439913173D+03 Delta-E= -0.000000273272 DIIS: error= 1.81D-05 at cycle 7. Coeff:-0.204D-04 0.539D-03 0.791D-03-0.630D-02 0.948D-02 0.169D+00 Coeff:-0.117D+01 RMSDP=2.76D-06 MaxDP=3.43D-05 Cycle 8 Pass 1 IDiag 1: E=-0.230336439924095D+03 Delta-E= -0.000000010922 DIIS: error= 8.74D-06 at cycle 8. Coeff:-0.164D-04 0.359D-03 0.564D-03-0.370D-02 0.186D-02 0.113D+00 Coeff:-0.334D+00-0.778D+00 RMSDP=5.29D-07 MaxDP=8.09D-06 Cycle 9 Pass 1 IDiag 1: E=-0.230336439925030D+03 Delta-E= -0.000000000934 DIIS: error= 1.46D-06 at cycle 9. Coeff: 0.230D-05-0.470D-04-0.815D-04 0.608D-03-0.622D-03-0.199D-01 Coeff: 0.119D+00 0.233D-01-0.112D+01 RMSDP=1.94D-07 MaxDP=2.23D-06 Cycle 10 Pass 1 IDiag 1: E=-0.230336439925093D+03 Delta-E= -0.000000000063 DIIS: error= 2.85D-07 at cycle 10. Coeff:-0.287D-06 0.416D-05 0.958D-05-0.694D-04 0.743D-04 0.279D-02 Coeff:-0.220D-01 0.994D-02 0.268D+00-0.126D+01 RMSDP=2.77D-08 MaxDP=4.73D-07 Cycle 11 Pass 1 IDiag 1: E=-0.230336439925095D+03 Delta-E= -0.000000000002 DIIS: error= 5.83D-08 at cycle 11. Coeff:-0.227D-07 0.892D-06 0.921D-06-0.793D-05 0.225D-04-0.876D-04 Coeff: 0.158D-02-0.307D-02-0.321D-01 0.362D+00-0.133D+01 RMSDP=6.96D-09 MaxDP=1.13D-07 SCF Done: E(RHF) = -200.054494248 A.U. after 11 cycles Convg = 0.6957D-08 -V/T = 2.0033 S**2 = 0.0000 KE= 1.994002385138D+02 PE=-5.398885567694D+02 EE= 1.101518783305D+02 Leave Link 502 at Mon Aug 1 18:14:07 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 3 48 NBasis= 48 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 46 NOA= 8 NOB= 8 NVA= 38 NVB= 38 Leave Link 801 at Mon Aug 1 18:14:07 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 2 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 333 MDisk= 8 MDiskD= 8 W3Min= 23040 MinDsk= 93128 NBas6D= 48 NBas2D= 1248 NTT= 1176 LenExt= 17993220 MDV= 19993220 MDiskM= 5206 NBas2p= 1244 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 6 7 8 9 10 JobTyp=1 Pass 1: I= 3 to 10. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1218461212D-01 E2= -0.5225017048D-01 alpha-beta T2 = 0.6426608465D-01 E2= -0.2803746926D+00 beta-beta T2 = 0.1218461212D-01 E2= -0.5225017048D-01 The integrals were generated 1 times. ANorm= 0.1043376878D+01 E2 = -0.3848750336D+00 EUMP2 = -0.20043936928176D+03 Leave Link 906 at Mon Aug 1 18:14:08 2005, MaxMem= 20000000 cpu: 1.5 (Enter /u1/pgm/g98/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 20000000 Using IRadAn= 2. Store integrals in memory, NReq= 1132326. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Mon Aug 1 18:14:08 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") 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') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -26.36100 -26.28730 -1.65257 -1.57852 -0.82053 Alpha occ. eigenvalues -- -0.75391 -0.69769 -0.68900 -0.62593 -0.62582 Alpha virt. eigenvalues -- 0.15162 0.23118 0.26734 0.26941 0.32061 Alpha virt. eigenvalues -- 0.32803 0.36073 0.38413 0.44913 0.49626 Alpha virt. eigenvalues -- 1.14472 1.36408 1.72190 1.72747 1.74823 Alpha virt. eigenvalues -- 1.77647 1.78216 1.81688 1.84851 1.85909 Alpha virt. eigenvalues -- 1.91976 1.92896 1.95387 2.02274 2.09255 Alpha virt. eigenvalues -- 2.15638 2.15643 2.23856 2.85058 2.93982 Alpha virt. eigenvalues -- 2.97754 3.04305 3.05389 3.11614 3.96352 Alpha virt. eigenvalues -- 4.21404 4.94367 4.98509 Condensed to atoms (all electrons): 1 2 3 4 1 F 9.233294 -0.005696 0.243893 0.000255 2 F -0.005696 9.187484 0.005091 0.253856 3 H 0.243893 0.005091 0.286744 -0.001571 4 H 0.000255 0.253856 -0.001571 0.300819 Total atomic charges: 1 1 F -0.471747 2 F -0.440736 3 H 0.465842 4 H 0.446641 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 F -0.005905 2 F 0.005905 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 158.4676 Charge= 0.0000 electrons Dipole moment (Debye): X= -1.70510029 Y= -3.22814420 Z= 0.00000000 Tot= 3.65079196 Quadrupole moment (Debye-Ang): XX= -9.21479728 YY= -12.31148260 ZZ= -11.42154912 XY= 3.50029771 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= -2.04786108 YYY= -12.09955240 ZZZ= 0.00000000 XYY= -6.44428643 XXY= -3.89027057 XXZ= 0.00000000 XZZ= -0.18080295 YZZ= -0.48135838 YYZ= 0.00000000 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -6.79057192 YYYY= -124.58061630 ZZZZ= -7.47001170 XXXY= 1.26534454 XXXZ= 0.00000000 YYYX= 8.41654460 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -18.06677058 XXZZ= -2.62159099 YYZZ= -23.54930805 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= -0.44382961 N-N= 3.028194567692D+01 E-N=-5.398885568374D+02 KE= 1.994002385138D+02 Symmetry A' KE= 1.868936734717D+02 Symmetry A" KE= 1.250656504210D+01 Leave Link 601 at Mon Aug 1 18:14:09 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Mon Aug 1 18:14:09 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 1 18:14:09 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon Aug 1 18:14:10 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.45431822D-01-1.23240057D+00 5.74980369D-34 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.001063444 0.000000000 -0.007442520 2 9 0.006951324 0.000000000 -0.002647009 3 1 0.001404601 0.000000000 0.006645511 4 1 -0.007292481 0.000000000 0.003444019 ------------------------------------------------------------------- Cartesian Forces: Max 0.007442520 RMS 0.004311099 Leave Link 716 at Mon Aug 1 18:14:10 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008051622 RMS 0.004522000 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.63464 R2 0.00000 0.05858 R3 0.00000 0.00000 0.64288 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.25000 Eigenvalues --- 0.05858 0.16000 0.25000 0.25000 0.63464 Eigenvalues --- 0.64288 RFO step: Lambda=-2.05375073D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01204520 RMS(Int)= 0.00001547 Iteration 2 RMS(Cart)= 0.00001723 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.75000 0.00752 0.00000 0.01184 0.01184 1.76184 R2 3.44537 0.00082 0.00000 0.01390 0.01390 3.45927 R3 1.74400 0.00805 0.00000 0.01252 0.01252 1.75652 A1 2.01935 0.00080 0.00000 0.00502 0.00502 2.02438 A2 2.94960 -0.00019 0.00000 -0.00076 -0.00076 2.94884 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008052 0.000450 NO RMS Force 0.004522 0.000300 NO Maximum Displacement 0.018673 0.001800 NO RMS Displacement 0.012054 0.001200 NO Predicted change in Energy=-1.026346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 1 18:14:10 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.038177 0.000000 -1.442045 2 9 0 0.037468 0.000000 1.309386 3 1 0 0.156765 0.000000 -0.517291 4 1 0 -0.822822 0.000000 1.661368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.751430 0.000000 3 H 0.932326 1.830568 0.000000 4 H 3.220635 0.929511 2.388754 0.000000 Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.037069 1.439561 0.000000 2 9 0 0.037069 -1.311869 0.000000 3 1 0 0.155895 0.514839 0.000000 4 1 0 -0.823130 -1.664073 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 707.2022257 6.7279359 6.6645331 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Mon Aug 1 18:14:10 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31+G(d,p) (6D, 7F) There are 36 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions 78 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.1126395426 Hartrees. Leave Link 301 at Mon Aug 1 18:14:10 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 36 12 NBsUse= 48 1.00D-04 NBFU= 36 12 Leave Link 302 at Mon Aug 1 18:14:11 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 18:14:11 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") 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') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Leave Link 401 at Mon Aug 1 18:14:11 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 1134318. IEnd= 12228 IEndB= 12228 NGot= 20000000 MDV= 19302259 LenX= 19302259 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.230166489677372D+03 DIIS: error= 8.69D-04 at cycle 1. RMSDP=1.22D-04 MaxDP=1.40D-03 Cycle 2 Pass 1 IDiag 1: E=-0.230166522438238D+03 Delta-E= -0.000032760866 DIIS: error= 2.11D-04 at cycle 2. Coeff: 0.581D-01-0.106D+01 RMSDP=2.44D-05 MaxDP=2.67D-04 Cycle 3 Pass 1 IDiag 1: E=-0.230166524104401D+03 Delta-E= -0.000001666163 DIIS: error= 1.47D-04 at cycle 3. Coeff: 0.549D-01-0.303D+00-0.751D+00 RMSDP=7.82D-06 MaxDP=1.29D-04 Cycle 4 Pass 1 IDiag 1: E=-0.230166524446384D+03 Delta-E= -0.000000341983 DIIS: error= 2.23D-05 at cycle 4. Coeff:-0.927D-02 0.110D+00 0.567D-01-0.116D+01 RMSDP=3.78D-06 MaxDP=5.01D-05 Cycle 5 Pass 1 IDiag 1: E=-0.230166524483028D+03 Delta-E= -0.000000036643 DIIS: error= 6.42D-06 at cycle 5. Coeff:-0.156D-02-0.821D-03 0.372D-01 0.224D+00-0.126D+01 RMSDP=1.21D-06 MaxDP=1.92D-05 Cycle 6 Pass 1 IDiag 1: E=-0.230166524485734D+03 Delta-E= -0.000000002706 DIIS: error= 1.23D-06 at cycle 6. Coeff: 0.843D-03-0.426D-02-0.121D-01-0.245D-01 0.386D+00-0.135D+01 RMSDP=2.48D-07 MaxDP=3.56D-06 Cycle 7 Pass 1 IDiag 1: E=-0.230166524485826D+03 Delta-E= -0.000000000092 DIIS: error= 1.99D-07 at cycle 7. Coeff:-0.189D-03 0.104D-02 0.266D-02 0.302D-02-0.836D-01 0.376D+00 Coeff:-0.130D+01 RMSDP=3.96D-08 MaxDP=4.66D-07 Cycle 8 Pass 1 IDiag 1: E=-0.230166524485828D+03 Delta-E= -0.000000000002 DIIS: error= 6.51D-08 at cycle 8. Coeff:-0.709D-04 0.370D-03 0.997D-03 0.173D-02-0.315D-01 0.120D+00 Coeff:-0.180D+00-0.912D+00 RMSDP=6.84D-09 MaxDP=9.58D-08 SCF Done: E(RHF) = -200.053884943 A.U. after 8 cycles Convg = 0.6839D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993724095780D+02 PE=-5.395464569835D+02 EE= 1.100075229197D+02 Leave Link 502 at Mon Aug 1 18:14:11 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 3 48 NBasis= 48 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 46 NOA= 8 NOB= 8 NVA= 38 NVB= 38 Leave Link 801 at Mon Aug 1 18:14:11 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 2 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 335 MDisk= 8 MDiskD= 8 W3Min= 23040 MinDsk= 93128 NBas6D= 48 NBas2D= 1248 NTT= 1176 LenExt= 17993220 MDV= 19993220 MDiskM= 5206 NBas2p= 1236 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 6 7 8 9 10 JobTyp=1 Pass 1: I= 3 to 10. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1223805882D-01 E2= -0.5234135101D-01 alpha-beta T2 = 0.6461128039D-01 E2= -0.2809119955D+00 beta-beta T2 = 0.1223805882D-01 E2= -0.5234135101D-01 The integrals were generated 1 times. ANorm= 0.1043593502D+01 E2 = -0.3855946975D+00 EUMP2 = -0.20043947964073D+03 Leave Link 906 at Mon Aug 1 18:14:13 2005, MaxMem= 20000000 cpu: 1.4 (Enter /u1/pgm/g98/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 20000000 Using IRadAn= 2. Store integrals in memory, NReq= 1132326. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.08D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Mon Aug 1 18:14:13 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Mon Aug 1 18:14:14 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 1 18:14:14 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon Aug 1 18:14:14 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.47901316D-01-1.24249696D+00-4.80081022D-33 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000141283 0.000000000 -0.000212762 2 9 -0.000149600 0.000000000 -0.000003090 3 1 0.000426007 0.000000000 -0.000256368 4 1 -0.000135124 0.000000000 0.000472220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472220 RMS 0.000219103 Leave Link 716 at Mon Aug 1 18:14:15 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000677824 RMS 0.000383142 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.08D+00 RLast= 2.27D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.64127 R2 -0.01704 0.05593 R3 0.00483 -0.01835 0.64565 A1 -0.02452 -0.00297 -0.02630 0.15694 A2 0.00730 0.00077 0.00782 0.00075 0.24982 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.25000 Eigenvalues --- 0.05466 0.15453 0.24958 0.25000 0.63824 Eigenvalues --- 0.65260 RFO step: Lambda=-7.25043171D-06. Quartic linear search produced a step of 0.09169. Iteration 1 RMS(Cart)= 0.00589669 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.76184 0.00023 0.00109 -0.00027 0.00082 1.76266 R2 3.45927 0.00049 0.00127 0.00848 0.00975 3.46902 R3 1.75652 0.00030 0.00115 -0.00018 0.00097 1.75749 A1 2.02438 0.00068 0.00046 0.00436 0.00483 2.02920 A2 2.94884 -0.00020 -0.00007 -0.00083 -0.00090 2.94794 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000678 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.009768 0.001800 NO RMS Displacement 0.005896 0.001200 NO Predicted change in Energy=-4.417058D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 1 18:14:15 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.038505 0.000000 -1.443250 2 9 0 0.035309 0.000000 1.313651 3 1 0 0.156960 0.000000 -0.518042 4 1 0 -0.824136 0.000000 1.669030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.756903 0.000000 3 H 0.932760 1.835728 0.000000 4 H 3.229618 0.930022 2.397047 0.000000 Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.036975 1.442524 0.000000 2 9 0 0.036975 -1.314379 0.000000 3 1 0 0.156503 0.517454 0.000000 4 1 0 -0.822058 -1.670754 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 709.0230223 6.7000731 6.6373519 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Mon Aug 1 18:14:15 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31+G(d,p) (6D, 7F) There are 36 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions 78 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.0643326938 Hartrees. Leave Link 301 at Mon Aug 1 18:14:15 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 36 12 NBsUse= 48 1.00D-04 NBFU= 36 12 Leave Link 302 at Mon Aug 1 18:14:15 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 18:14:16 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") 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') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Leave Link 401 at Mon Aug 1 18:14:16 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 1134318. IEnd= 12228 IEndB= 12228 NGot= 20000000 MDV= 19302259 LenX= 19302259 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.230118177034752D+03 DIIS: error= 2.82D-04 at cycle 1. RMSDP=3.19D-05 MaxDP=5.89D-04 Cycle 2 Pass 1 IDiag 1: E=-0.230118179962184D+03 Delta-E= -0.000002927432 DIIS: error= 7.64D-05 at cycle 2. Coeff: 0.196D+00-0.120D+01 RMSDP=1.08D-05 MaxDP=1.53D-04 Cycle 3 Pass 1 IDiag 1: E=-0.230118180227126D+03 Delta-E= -0.000000264942 DIIS: error= 2.44D-05 at cycle 3. Coeff: 0.338D-01-0.798D-01-0.954D+00 RMSDP=3.40D-06 MaxDP=6.34D-05 Cycle 4 Pass 1 IDiag 1: E=-0.230118180251569D+03 Delta-E= -0.000000024444 DIIS: error= 1.34D-05 at cycle 4. Coeff:-0.345D-01 0.242D+00-0.145D+00-0.106D+01 RMSDP=2.20D-06 MaxDP=4.19D-05 Cycle 5 Pass 1 IDiag 1: E=-0.230118180257871D+03 Delta-E= -0.000000006302 DIIS: error= 2.37D-06 at cycle 5. Coeff: 0.574D-02-0.493D-01 0.868D-01 0.224D+00-0.127D+01 RMSDP=4.16D-07 MaxDP=7.35D-06 Cycle 6 Pass 1 IDiag 1: E=-0.230118180258142D+03 Delta-E= -0.000000000270 DIIS: error= 4.97D-07 at cycle 6. Coeff: 0.124D-02-0.763D-02 0.358D-03 0.344D-01 0.126D+00-0.115D+01 RMSDP=6.91D-08 MaxDP=9.33D-07 Cycle 7 Pass 1 IDiag 1: E=-0.230118180258150D+03 Delta-E= -0.000000000009 DIIS: error= 1.29D-07 at cycle 7. Coeff:-0.294D-05 0.474D-03-0.273D-02-0.225D-02 0.593D-01-0.182D+00 Coeff:-0.872D+00 RMSDP=1.01D-08 MaxDP=1.35D-07 Cycle 8 Pass 1 IDiag 1: E=-0.230118180258151D+03 Delta-E= 0.000000000000 DIIS: error= 4.51D-08 at cycle 8. Coeff:-0.191D-03 0.124D-02-0.584D-03-0.581D-02-0.919D-02 0.145D+00 Coeff:-0.139D+00-0.992D+00 RMSDP=4.52D-09 MaxDP=5.96D-08 SCF Done: E(RHF) = -200.053847564 A.U. after 8 cycles Convg = 0.4522D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993698306539D+02 PE=-5.394506042647D+02 EE= 1.099625933527D+02 Leave Link 502 at Mon Aug 1 18:14:16 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 3 48 NBasis= 48 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 46 NOA= 8 NOB= 8 NVA= 38 NVB= 38 Leave Link 801 at Mon Aug 1 18:14:16 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 2 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 335 MDisk= 8 MDiskD= 8 W3Min= 23040 MinDsk= 93128 NBas6D= 48 NBas2D= 1248 NTT= 1176 LenExt= 17993220 MDV= 19993220 MDiskM= 5206 NBas2p= 1236 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 6 7 8 9 10 JobTyp=1 Pass 1: I= 3 to 10. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1224173369D-01 E2= -0.5234466392D-01 alpha-beta T2 = 0.6464073485D-01 E2= -0.2809501287D+00 beta-beta T2 = 0.1224173369D-01 E2= -0.5234466392D-01 The integrals were generated 1 times. ANorm= 0.1043611136D+01 E2 = -0.3856394566D+00 EUMP2 = -0.20043948702094D+03 Leave Link 906 at Mon Aug 1 18:14:17 2005, MaxMem= 20000000 cpu: 1.4 (Enter /u1/pgm/g98/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 20000000 Using IRadAn= 2. Store integrals in memory, NReq= 1132326. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Mon Aug 1 18:14:18 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Mon Aug 1 18:14:18 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 1 18:14:18 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon Aug 1 18:14:19 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.46221336D-01-1.24511931D+00 1.93933822D-33 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000057584 0.000000000 0.000378728 2 9 -0.000675625 0.000000000 0.000150203 3 1 0.000310748 0.000000000 -0.000729903 4 1 0.000422462 0.000000000 0.000200971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729903 RMS 0.000350472 Leave Link 716 at Mon Aug 1 18:14:19 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000610113 RMS 0.000359510 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 1.67D+00 RLast= 1.10D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.80980 R2 -0.00572 0.03348 R3 0.17678 -0.01041 0.82052 A1 -0.03530 -0.03774 -0.04259 0.10768 A2 0.01220 0.01122 0.01439 0.01528 0.24556 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.25000 Eigenvalues --- 0.01529 0.12018 0.24726 0.25000 0.63835 Eigenvalues --- 0.99596 RFO step: Lambda=-7.35640542D-06. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01728750 RMS(Int)= 0.00005895 Iteration 2 RMS(Cart)= 0.00004315 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.76266 -0.00037 0.00164 -0.00133 0.00031 1.76297 R2 3.46902 0.00037 0.01950 0.00874 0.02824 3.49727 R3 1.75749 -0.00031 0.00193 -0.00114 0.00079 1.75827 A1 2.02920 0.00061 0.00965 0.00643 0.01608 2.04528 A2 2.94794 -0.00019 -0.00180 -0.00128 -0.00308 2.94486 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000610 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.029048 0.001800 NO RMS Displacement 0.017275 0.001200 NO Predicted change in Energy=-8.856630D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 1 18:14:19 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.041937 0.000000 -1.452577 2 9 0 0.030392 0.000000 1.319007 3 1 0 0.159848 0.000000 -0.527133 4 1 0 -0.824968 0.000000 1.685171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.771608 0.000000 3 H 0.932925 1.850674 0.000000 4 H 3.255301 0.930439 2.421601 0.000000 Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.036603 1.450538 0.000000 2 9 0 0.036603 -1.321071 0.000000 3 1 0 0.158368 0.525593 0.000000 4 1 0 -0.817224 -1.690794 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 717.3150774 6.6253067 6.5646737 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Mon Aug 1 18:14:19 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31+G(d,p) (6D, 7F) There are 36 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions 78 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.9438131340 Hartrees. Leave Link 301 at Mon Aug 1 18:14:19 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 36 12 NBsUse= 48 1.00D-04 NBFU= 36 12 Leave Link 302 at Mon Aug 1 18:14:20 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 18:14:20 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") 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') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Leave Link 401 at Mon Aug 1 18:14:20 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 1134318. IEnd= 12228 IEndB= 12228 NGot= 20000000 MDV= 19302259 LenX= 19302259 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.229997634501663D+03 DIIS: error= 9.18D-04 at cycle 1. RMSDP=1.01D-04 MaxDP=2.04D-03 Cycle 2 Pass 1 IDiag 1: E=-0.229997664813502D+03 Delta-E= -0.000030311839 DIIS: error= 2.54D-04 at cycle 2. Coeff: 0.211D+00-0.121D+01 RMSDP=3.55D-05 MaxDP=5.25D-04 Cycle 3 Pass 1 IDiag 1: E=-0.229997667643013D+03 Delta-E= -0.000002829511 DIIS: error= 5.77D-05 at cycle 3. Coeff:-0.266D-01 0.271D+00-0.124D+01 RMSDP=1.36D-05 MaxDP=2.63D-04 Cycle 4 Pass 1 IDiag 1: E=-0.229997667899721D+03 Delta-E= -0.000000256707 DIIS: error= 4.38D-05 at cycle 4. Coeff:-0.345D-01 0.236D+00-0.354D+00-0.847D+00 RMSDP=4.39D-06 MaxDP=8.02D-05 Cycle 5 Pass 1 IDiag 1: E=-0.229997667932901D+03 Delta-E= -0.000000033181 DIIS: error= 8.87D-06 at cycle 5. Coeff: 0.874D-02-0.681D-01 0.181D+00 0.148D+00-0.127D+01 RMSDP=1.33D-06 MaxDP=2.27D-05 Cycle 6 Pass 1 IDiag 1: E=-0.229997667935608D+03 Delta-E= -0.000000002706 DIIS: error= 1.29D-06 at cycle 6. Coeff: 0.896D-03-0.527D-02 0.354D-02 0.276D-01 0.989D-01-0.113D+01 RMSDP=1.81D-07 MaxDP=2.41D-06 Cycle 7 Pass 1 IDiag 1: E=-0.229997667935671D+03 Delta-E= -0.000000000063 DIIS: error= 3.51D-07 at cycle 7. Coeff:-0.183D-03 0.165D-02-0.578D-02-0.155D-02 0.543D-01-0.148D+00 Coeff:-0.901D+00 RMSDP=3.22D-08 MaxDP=4.20D-07 Cycle 8 Pass 1 IDiag 1: E=-0.229997667935673D+03 Delta-E= -0.000000000002 DIIS: error= 1.31D-07 at cycle 8. Coeff:-0.163D-03 0.107D-02-0.184D-02-0.413D-02-0.182D-02 0.120D+00 Coeff:-0.178D+00-0.935D+00 RMSDP=1.25D-08 MaxDP=1.79D-07 Cycle 9 Pass 1 IDiag 1: E=-0.229997667935673D+03 Delta-E= 0.000000000000 DIIS: error= 1.93D-08 at cycle 9. Coeff: 0.528D-04-0.361D-03 0.713D-03 0.124D-02-0.125D-02-0.311D-01 Coeff: 0.853D-01 0.287D+00-0.134D+01 RMSDP=3.76D-09 MaxDP=6.23D-08 SCF Done: E(RHF) = -200.053854802 A.U. after 9 cycles Convg = 0.3760D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993668757800D+02 PE=-5.392129298814D+02 EE= 1.098483861658D+02 Leave Link 502 at Mon Aug 1 18:14:20 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 3 48 NBasis= 48 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 46 NOA= 8 NOB= 8 NVA= 38 NVB= 38 Leave Link 801 at Mon Aug 1 18:14:20 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 2 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 335 MDisk= 8 MDiskD= 8 W3Min= 23040 MinDsk= 93128 NBas6D= 48 NBas2D= 1248 NTT= 1176 LenExt= 17993220 MDV= 19993220 MDiskM= 5206 NBas2p= 1236 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 6 7 8 9 10 JobTyp=1 Pass 1: I= 3 to 10. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1224331552D-01 E2= -0.5233826114D-01 alpha-beta T2 = 0.6466847827D-01 E2= -0.2809697287D+00 beta-beta T2 = 0.1224331552D-01 E2= -0.5233826114D-01 The integrals were generated 1 times. ANorm= 0.1043625943D+01 E2 = -0.3856462510D+00 EUMP2 = -0.20043950105270D+03 Leave Link 906 at Mon Aug 1 18:14:22 2005, MaxMem= 20000000 cpu: 1.5 (Enter /u1/pgm/g98/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 20000000 Using IRadAn= 2. Store integrals in memory, NReq= 1132326. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.23D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Mon Aug 1 18:14:22 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Mon Aug 1 18:14:23 2005, MaxMem= 20000000 cpu: 0.7 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 1 18:14:23 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon Aug 1 18:14:23 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.39692110D-01-1.25269073D+00-1.73645523D-33 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000038633 0.000000000 0.000880296 2 9 -0.001075850 0.000000000 0.000203668 3 1 0.000117542 0.000000000 -0.000938922 4 1 0.000919675 0.000000000 -0.000145042 ------------------------------------------------------------------- Cartesian Forces: Max 0.001075850 RMS 0.000558090 Leave Link 716 at Mon Aug 1 18:14:23 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000902544 RMS 0.000542920 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 Trust test= 1.58D+00 RLast= 3.27D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.70436 R2 0.01483 0.03591 R3 0.07319 0.01117 0.71914 A1 -0.01080 -0.04290 -0.01843 0.09321 A2 0.00427 0.01304 0.00660 0.01990 0.24408 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.25000 Eigenvalues --- 0.01102 0.11402 0.24687 0.25000 0.63824 Eigenvalues --- 0.78656 RFO step: Lambda=-4.74346080D-06. Quartic linear search produced a step of 0.66546. Iteration 1 RMS(Cart)= 0.01374204 RMS(Int)= 0.00004746 Iteration 2 RMS(Cart)= 0.00003732 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.76297 -0.00088 0.00021 -0.00156 -0.00135 1.76162 R2 3.49727 0.00007 0.01879 0.00290 0.02169 3.51896 R3 1.75827 -0.00090 0.00052 -0.00158 -0.00105 1.75722 A1 2.04528 0.00040 0.01070 0.00392 0.01462 2.05990 A2 2.94486 -0.00013 -0.00205 -0.00078 -0.00283 2.94202 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000903 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.023413 0.001800 NO RMS Displacement 0.013726 0.001200 NO Predicted change in Energy=-5.151361D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 1 18:14:23 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.045398 0.000000 -1.457738 2 9 0 0.026281 0.000000 1.324203 3 1 0 0.162747 0.000000 -0.532944 4 1 0 -0.824385 0.000000 1.699765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.782006 0.000000 3 H 0.932210 1.862154 0.000000 4 H 3.275110 0.929882 2.441192 0.000000 Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.036218 1.456271 0.000000 2 9 0 0.036218 -1.325735 0.000000 3 1 0 0.159920 0.532306 0.000000 4 1 0 -0.811847 -1.707134 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 726.7047655 6.5724368 6.5135274 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Mon Aug 1 18:14:23 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31+G(d,p) (6D, 7F) There are 36 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions 78 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.8665283333 Hartrees. Leave Link 301 at Mon Aug 1 18:14:24 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 36 12 NBsUse= 48 1.00D-04 NBFU= 36 12 Leave Link 302 at Mon Aug 1 18:14:24 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 18:14:24 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") 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') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Leave Link 401 at Mon Aug 1 18:14:24 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 1134318. IEnd= 12228 IEndB= 12228 NGot= 20000000 MDV= 19302259 LenX= 19302259 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.229920454609325D+03 DIIS: error= 8.70D-04 at cycle 1. RMSDP=9.16D-05 MaxDP=1.91D-03 Cycle 2 Pass 1 IDiag 1: E=-0.229920479489428D+03 Delta-E= -0.000024880104 DIIS: error= 2.31D-04 at cycle 2. Coeff: 0.211D+00-0.121D+01 RMSDP=3.21D-05 MaxDP=4.83D-04 Cycle 3 Pass 1 IDiag 1: E=-0.229920481800455D+03 Delta-E= -0.000002311026 DIIS: error= 5.14D-05 at cycle 3. Coeff:-0.378D-01 0.337D+00-0.130D+01 RMSDP=1.28D-05 MaxDP=2.43D-04 Cycle 4 Pass 1 IDiag 1: E=-0.229920482012372D+03 Delta-E= -0.000000211917 DIIS: error= 2.54D-05 at cycle 4. Coeff:-0.325D-01 0.221D+00-0.355D+00-0.834D+00 RMSDP=3.50D-06 MaxDP=6.46D-05 Cycle 5 Pass 1 IDiag 1: E=-0.229920482034477D+03 Delta-E= -0.000000022105 DIIS: error= 6.27D-06 at cycle 5. Coeff: 0.828D-02-0.651D-01 0.193D+00 0.911D-01-0.123D+01 RMSDP=1.21D-06 MaxDP=2.06D-05 Cycle 6 Pass 1 IDiag 1: E=-0.229920482036733D+03 Delta-E= -0.000000002256 DIIS: error= 1.33D-06 at cycle 6. Coeff: 0.778D-03-0.435D-02-0.456D-04 0.317D-01 0.117D+00-0.115D+01 RMSDP=1.67D-07 MaxDP=2.51D-06 Cycle 7 Pass 1 IDiag 1: E=-0.229920482036785D+03 Delta-E= -0.000000000053 DIIS: error= 2.78D-07 at cycle 7. Coeff:-0.182D-03 0.151D-02-0.531D-02-0.579D-03 0.383D-01-0.690D-01 Coeff:-0.965D+00 RMSDP=2.90D-08 MaxDP=3.98D-07 Cycle 8 Pass 1 IDiag 1: E=-0.229920482036786D+03 Delta-E= -0.000000000001 DIIS: error= 1.08D-07 at cycle 8. Coeff:-0.141D-03 0.920D-03-0.151D-02-0.392D-02-0.386D-02 0.118D+00 Coeff:-0.245D+00-0.864D+00 RMSDP=9.63D-09 MaxDP=1.45D-07 SCF Done: E(RHF) = -200.053953704 A.U. after 8 cycles Convg = 0.9633D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993682185764D+02 PE=-5.390619215676D+02 EE= 1.097732209544D+02 Leave Link 502 at Mon Aug 1 18:14:25 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 3 48 NBasis= 48 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 46 NOA= 8 NOB= 8 NVA= 38 NVB= 38 Leave Link 801 at Mon Aug 1 18:14:25 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 2 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 335 MDisk= 8 MDiskD= 8 W3Min= 23040 MinDsk= 93128 NBas6D= 48 NBas2D= 1248 NTT= 1176 LenExt= 17993220 MDV= 19993220 MDiskM= 5206 NBas2p= 1236 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 6 7 8 9 10 JobTyp=1 Pass 1: I= 3 to 10. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1223728600D-01 E2= -0.5232060033D-01 alpha-beta T2 = 0.6464352963D-01 E2= -0.2809119394D+00 beta-beta T2 = 0.1223728600D-01 E2= -0.5232060033D-01 The integrals were generated 1 times. ANorm= 0.1043608213D+01 E2 = -0.3855531401D+00 EUMP2 = -0.20043950684362D+03 Leave Link 906 at Mon Aug 1 18:14:26 2005, MaxMem= 20000000 cpu: 1.5 (Enter /u1/pgm/g98/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 20000000 Using IRadAn= 2. Store integrals in memory, NReq= 1132326. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Mon Aug 1 18:14:27 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Mon Aug 1 18:14:27 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 1 18:14:27 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon Aug 1 18:14:28 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.33053256D-01-1.25889116D+00 9.37539704D-33 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000002120 0.000000000 0.000328743 2 9 -0.000465795 0.000000000 -0.000095710 3 1 0.000073497 0.000000000 -0.000202997 4 1 0.000390177 0.000000000 -0.000030036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465795 RMS 0.000210941 Leave Link 716 at Mon Aug 1 18:14:28 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000369068 RMS 0.000228827 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 Trust test= 1.12D+00 RLast= 2.64D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.63077 R2 0.00707 0.04053 R3 -0.00347 0.00431 0.63960 A1 0.00934 -0.04370 0.00273 0.08227 A2 -0.00271 0.01309 -0.00076 0.02328 0.24303 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.25000 Eigenvalues --- 0.01034 0.10864 0.24657 0.25000 0.62984 Eigenvalues --- 0.64081 RFO step: Lambda=-7.93999371D-07. Quartic linear search produced a step of 0.22498. Iteration 1 RMS(Cart)= 0.00249748 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.76162 -0.00033 -0.00030 -0.00031 -0.00061 1.76101 R2 3.51896 -0.00012 0.00488 -0.00284 0.00205 3.52101 R3 1.75722 -0.00037 -0.00024 -0.00038 -0.00061 1.75661 A1 2.05990 0.00023 0.00329 0.00091 0.00420 2.06410 A2 2.94202 -0.00007 -0.00064 -0.00017 -0.00081 2.94122 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000229 0.000300 YES Maximum Displacement 0.004571 0.001800 NO RMS Displacement 0.002496 0.001200 NO Predicted change in Energy=-6.023983D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 1 18:14:28 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.046773 0.000000 -1.456906 2 9 0 0.025838 0.000000 1.325682 3 1 0 0.164016 0.000000 -0.532424 4 1 0 -0.823280 0.000000 1.703934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.782667 0.000000 3 H 0.931887 1.863236 0.000000 4 H 3.278399 0.929557 2.444596 0.000000 Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.036103 1.456744 0.000000 2 9 0 0.036103 -1.325923 0.000000 3 1 0 0.160297 0.533169 0.000000 4 1 0 -0.810146 -1.710553 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 729.7255972 6.5683269 6.5097322 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Mon Aug 1 18:14:28 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31+G(d,p) (6D, 7F) There are 36 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions 78 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.8631819692 Hartrees. Leave Link 301 at Mon Aug 1 18:14:28 2005, MaxMem= 20000000 cpu: 0.1 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 36 12 NBsUse= 48 1.00D-04 NBFU= 36 12 Leave Link 302 at Mon Aug 1 18:14:29 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 18:14:29 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") 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') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Leave Link 401 at Mon Aug 1 18:14:29 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 1134318. IEnd= 12228 IEndB= 12228 NGot= 20000000 MDV= 19302259 LenX= 19302259 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.229917174785742D+03 DIIS: error= 2.50D-04 at cycle 1. RMSDP=2.59D-05 MaxDP=5.50D-04 Cycle 2 Pass 1 IDiag 1: E=-0.229917176746961D+03 Delta-E= -0.000001961219 DIIS: error= 6.57D-05 at cycle 2. Coeff: 0.209D+00-0.121D+01 RMSDP=8.99D-06 MaxDP=1.37D-04 Cycle 3 Pass 1 IDiag 1: E=-0.229917176929540D+03 Delta-E= -0.000000182579 DIIS: error= 1.77D-05 at cycle 3. Coeff: 0.652D-02 0.758D-01-0.108D+01 RMSDP=3.06D-06 MaxDP=5.60D-05 Cycle 4 Pass 1 IDiag 1: E=-0.229917176945782D+03 Delta-E= -0.000000016242 DIIS: error= 9.29D-06 at cycle 4. Coeff:-0.372D-01 0.248D+00-0.258D+00-0.953D+00 RMSDP=1.56D-06 MaxDP=3.00D-05 Cycle 5 Pass 1 IDiag 1: E=-0.229917176949120D+03 Delta-E= -0.000000003338 DIIS: error= 2.08D-06 at cycle 5. Coeff: 0.993D-02-0.737D-01 0.146D+00 0.255D+00-0.134D+01 RMSDP=3.58D-07 MaxDP=6.01D-06 Cycle 6 Pass 1 IDiag 1: E=-0.229917176949303D+03 Delta-E= -0.000000000183 DIIS: error= 2.76D-07 at cycle 6. Coeff: 0.626D-03-0.354D-02-0.156D-02 0.162D-01 0.114D+00-0.113D+01 RMSDP=3.94D-08 MaxDP=5.37D-07 Cycle 7 Pass 1 IDiag 1: E=-0.229917176949306D+03 Delta-E= -0.000000000003 DIIS: error= 5.49D-08 at cycle 7. Coeff:-0.249D-03 0.186D-02-0.380D-02-0.654D-02 0.345D-01-0.986D-02 Coeff:-0.102D+01 RMSDP=8.27D-09 MaxDP=1.21D-07 SCF Done: E(RHF) = -200.053994980 A.U. after 7 cycles Convg = 0.8274D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993694348482D+02 PE=-5.390562234266D+02 EE= 1.097696116291D+02 Leave Link 502 at Mon Aug 1 18:14:29 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 3 48 NBasis= 48 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 46 NOA= 8 NOB= 8 NVA= 38 NVB= 38 Leave Link 801 at Mon Aug 1 18:14:29 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 2 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 335 MDisk= 8 MDiskD= 8 W3Min= 23040 MinDsk= 93128 NBas6D= 48 NBas2D= 1248 NTT= 1176 LenExt= 17993220 MDV= 19993220 MDiskM= 5206 NBas2p= 1236 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 6 7 8 9 10 JobTyp=1 Pass 1: I= 3 to 10. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1223444724D-01 E2= -0.5231481354D-01 alpha-beta T2 = 0.6462663987D-01 E2= -0.2808831022D+00 beta-beta T2 = 0.1223444724D-01 E2= -0.5231481354D-01 The integrals were generated 1 times. ANorm= 0.1043597401D+01 E2 = -0.3855127293D+00 EUMP2 = -0.20043950770935D+03 Leave Link 906 at Mon Aug 1 18:14:31 2005, MaxMem= 20000000 cpu: 1.5 (Enter /u1/pgm/g98/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 20000000 Using IRadAn= 2. Store integrals in memory, NReq= 1132326. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.14D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Mon Aug 1 18:14:31 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Mon Aug 1 18:14:32 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 1 18:14:32 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon Aug 1 18:14:32 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.31129206D-01-1.26097575D+00 2.70682108D-33 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000025280 0.000000000 -0.000002890 2 9 -0.000112320 0.000000000 -0.000215572 3 1 0.000078466 0.000000000 0.000134170 4 1 0.000059134 0.000000000 0.000084292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215572 RMS 0.000088739 Leave Link 716 at Mon Aug 1 18:14:32 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000177521 RMS 0.000091247 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 Trust test= 1.44D+00 RLast= 4.82D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.71317 R2 -0.03695 0.03411 R3 0.07411 -0.04346 0.71133 A1 0.05122 -0.02530 0.05069 0.04582 A2 -0.01024 0.00697 -0.00996 0.03371 0.24023 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.25000 Eigenvalues --- 0.01074 0.05171 0.24593 0.25000 0.63817 Eigenvalues --- 0.79810 RFO step: Lambda=-5.97083606D-07. Quartic linear search produced a step of 0.75325. Iteration 1 RMS(Cart)= 0.00207594 RMS(Int)= 0.00000504 Iteration 2 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.76101 0.00001 -0.00046 0.00011 -0.00035 1.76066 R2 3.52101 -0.00013 0.00154 -0.00264 -0.00110 3.51991 R3 1.75661 -0.00002 -0.00046 0.00007 -0.00040 1.75621 A1 2.06410 0.00018 0.00316 0.00143 0.00459 2.06869 A2 2.94122 -0.00004 -0.00061 -0.00021 -0.00082 2.94040 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.003618 0.001800 NO RMS Displacement 0.002074 0.001200 NO Predicted change in Energy=-4.876525D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 1 18:14:32 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.047485 0.000000 -1.456717 2 9 0 0.024930 0.000000 1.324993 3 1 0 0.164666 0.000000 -0.532412 4 1 0 -0.822581 0.000000 1.706324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.781802 0.000000 3 H 0.931703 1.862655 0.000000 4 H 3.280525 0.929347 2.446752 0.000000 Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.035986 1.456477 0.000000 2 9 0 0.035986 -1.325325 0.000000 3 1 0 0.160658 0.533152 0.000000 4 1 0 -0.808405 -1.713515 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 732.8536627 6.5713092 6.5129096 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Mon Aug 1 18:14:32 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31+G(d,p) (6D, 7F) There are 36 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions 78 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.8698052689 Hartrees. Leave Link 301 at Mon Aug 1 18:14:32 2005, MaxMem= 20000000 cpu: 0.1 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 36 12 NBsUse= 48 1.00D-04 NBFU= 36 12 Leave Link 302 at Mon Aug 1 18:14:33 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 18:14:33 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") 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') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Leave Link 401 at Mon Aug 1 18:14:33 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 1134318. IEnd= 12228 IEndB= 12228 NGot= 20000000 MDV= 19302259 LenX= 19302259 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.229923823274961D+03 DIIS: error= 2.61D-04 at cycle 1. RMSDP=2.75D-05 MaxDP=5.83D-04 Cycle 2 Pass 1 IDiag 1: E=-0.229923825486065D+03 Delta-E= -0.000002211104 DIIS: error= 7.16D-05 at cycle 2. Coeff: 0.217D+00-0.122D+01 RMSDP=9.69D-06 MaxDP=1.47D-04 Cycle 3 Pass 1 IDiag 1: E=-0.229923825695705D+03 Delta-E= -0.000000209641 DIIS: error= 1.89D-05 at cycle 3. Coeff:-0.202D-01 0.219D+00-0.120D+01 RMSDP=3.56D-06 MaxDP=6.61D-05 Cycle 4 Pass 1 IDiag 1: E=-0.229923825714419D+03 Delta-E= -0.000000018713 DIIS: error= 1.08D-05 at cycle 4. Coeff:-0.394D-01 0.255D+00-0.342D+00-0.874D+00 RMSDP=1.38D-06 MaxDP=2.65D-05 Cycle 5 Pass 1 IDiag 1: E=-0.229923825717325D+03 Delta-E= -0.000000002906 DIIS: error= 2.28D-06 at cycle 5. Coeff: 0.150D-01-0.104D+00 0.211D+00 0.293D+00-0.142D+01 RMSDP=3.76D-07 MaxDP=6.07D-06 Cycle 6 Pass 1 IDiag 1: E=-0.229923825717514D+03 Delta-E= -0.000000000190 DIIS: error= 1.57D-07 at cycle 6. Coeff:-0.158D-02 0.113D-01-0.263D-01-0.295D-01 0.220D+00-0.117D+01 RMSDP=3.36D-08 MaxDP=4.04D-07 Cycle 7 Pass 1 IDiag 1: E=-0.229923825717516D+03 Delta-E= -0.000000000001 DIIS: error= 2.43D-08 at cycle 7. Coeff:-0.311D-03 0.213D-02-0.409D-02-0.646D-02 0.218D-01 0.127D+00 Coeff:-0.114D+01 RMSDP=6.68D-09 MaxDP=1.12D-07 SCF Done: E(RHF) = -200.054020449 A.U. after 7 cycles Convg = 0.6682D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993703117521D+02 PE=-5.390703377242D+02 EE= 1.097762002547D+02 Leave Link 502 at Mon Aug 1 18:14:34 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 3 48 NBasis= 48 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 46 NOA= 8 NOB= 8 NVA= 38 NVB= 38 Leave Link 801 at Mon Aug 1 18:14:34 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 2 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 335 MDisk= 8 MDiskD= 8 W3Min= 23040 MinDsk= 93128 NBas6D= 48 NBas2D= 1248 NTT= 1176 LenExt= 17993220 MDV= 19993220 MDiskM= 5206 NBas2p= 1236 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 6 7 8 9 10 JobTyp=1 Pass 1: I= 3 to 10. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1223269926D-01 E2= -0.5231188469D-01 alpha-beta T2 = 0.6461464357D-01 E2= -0.2808642410D+00 beta-beta T2 = 0.1223269926D-01 E2= -0.5231188469D-01 The integrals were generated 1 times. ANorm= 0.1043589978D+01 E2 = -0.3854880103D+00 EUMP2 = -0.20043950845894D+03 Leave Link 906 at Mon Aug 1 18:14:35 2005, MaxMem= 20000000 cpu: 1.5 (Enter /u1/pgm/g98/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 20000000 Using IRadAn= 2. Store integrals in memory, NReq= 1132326. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Mon Aug 1 18:14:35 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Mon Aug 1 18:14:36 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 1 18:14:36 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon Aug 1 18:14:37 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.29228628D-01-1.26386116D+00 7.81384593D-33 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000032253 0.000000000 -0.000212697 2 9 0.000132199 0.000000000 -0.000252408 3 1 0.000060289 0.000000000 0.000319686 4 1 -0.000160235 0.000000000 0.000145419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319686 RMS 0.000152786 Leave Link 716 at Mon Aug 1 18:14:37 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000215064 RMS 0.000137487 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 Trust test= 1.54D+00 RLast= 4.82D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.82731 R2 -0.02703 0.01732 R3 0.19703 -0.03648 0.84296 A1 0.02891 -0.00553 0.03111 0.02330 A2 0.00677 0.00220 0.00706 0.03725 0.24090 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.25000 Eigenvalues --- 0.01135 0.01938 0.24678 0.25000 0.63800 Eigenvalues --- 1.03627 RFO step: Lambda=-5.87082612D-07. Quartic linear search produced a step of 1.06541. Iteration 1 RMS(Cart)= 0.00253705 RMS(Int)= 0.00000841 Iteration 2 RMS(Cart)= 0.00000708 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.76066 0.00022 -0.00037 0.00032 -0.00005 1.76062 R2 3.51991 -0.00010 -0.00117 -0.00333 -0.00450 3.51540 R3 1.75621 0.00021 -0.00042 0.00028 -0.00015 1.75607 A1 2.06869 0.00012 0.00489 0.00091 0.00580 2.07449 A2 2.94040 -0.00001 -0.00087 -0.00002 -0.00089 2.93951 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.004296 0.001800 NO RMS Displacement 0.002536 0.001200 NO Predicted change in Energy=-5.721268D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 1 18:14:37 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.048193 0.000000 -1.455881 2 9 0 0.023922 0.000000 1.323300 3 1 0 0.165291 0.000000 -0.531592 4 1 0 -0.821669 0.000000 1.708681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.779287 0.000000 3 H 0.931678 1.860271 0.000000 4 H 3.281937 0.929270 2.448043 0.000000 Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.035851 1.455443 0.000000 2 9 0 0.035851 -1.323844 0.000000 3 1 0 0.161017 0.532211 0.000000 4 1 0 -0.806342 -1.716595 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 736.6128290 6.5817827 6.5234940 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Mon Aug 1 18:14:37 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31+G(d,p) (6D, 7F) There are 36 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions 78 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.8868525317 Hartrees. Leave Link 301 at Mon Aug 1 18:14:37 2005, MaxMem= 20000000 cpu: 0.1 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 36 12 NBsUse= 48 1.00D-04 NBFU= 36 12 Leave Link 302 at Mon Aug 1 18:14:37 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 18:14:38 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") 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') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Leave Link 401 at Mon Aug 1 18:14:38 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 1134318. IEnd= 12228 IEndB= 12228 NGot= 20000000 MDV= 19302259 LenX= 19302259 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.229940877141097D+03 DIIS: error= 3.16D-04 at cycle 1. RMSDP=3.47D-05 MaxDP=7.18D-04 Cycle 2 Pass 1 IDiag 1: E=-0.229940880615236D+03 Delta-E= -0.000003474139 DIIS: error= 9.06D-05 at cycle 2. Coeff: 0.220D+00-0.122D+01 RMSDP=1.22D-05 MaxDP=1.83D-04 Cycle 3 Pass 1 IDiag 1: E=-0.229940880943257D+03 Delta-E= -0.000000328021 DIIS: error= 2.20D-05 at cycle 3. Coeff:-0.537D-01 0.403D+00-0.135D+01 RMSDP=4.96D-06 MaxDP=9.30D-05 Cycle 4 Pass 1 IDiag 1: E=-0.229940880973411D+03 Delta-E= -0.000000030155 DIIS: error= 1.30D-05 at cycle 4. Coeff:-0.371D-01 0.240D+00-0.395D+00-0.808D+00 RMSDP=1.22D-06 MaxDP=2.33D-05 Cycle 5 Pass 1 IDiag 1: E=-0.229940880976205D+03 Delta-E= -0.000000002793 DIIS: error= 3.20D-06 at cycle 5. Coeff: 0.154D-01-0.106D+00 0.259D+00 0.196D+00-0.136D+01 RMSDP=4.60D-07 MaxDP=7.41D-06 Cycle 6 Pass 1 IDiag 1: E=-0.229940880976489D+03 Delta-E= -0.000000000284 DIIS: error= 1.89D-07 at cycle 6. Coeff:-0.175D-02 0.123D-01-0.336D-01-0.184D-01 0.212D+00-0.117D+01 RMSDP=4.42D-08 MaxDP=6.23D-07 Cycle 7 Pass 1 IDiag 1: E=-0.229940880976491D+03 Delta-E= -0.000000000002 DIIS: error= 6.76D-08 at cycle 7. Coeff:-0.928D-03 0.645D-02-0.165D-01-0.111D-01 0.938D-01-0.226D+00 Coeff:-0.845D+00 RMSDP=7.00D-09 MaxDP=1.08D-07 SCF Done: E(RHF) = -200.054028445 A.U. after 7 cycles Convg = 0.7001D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993707854374D+02 PE=-5.391052843551D+02 EE= 1.097936179412D+02 Leave Link 502 at Mon Aug 1 18:14:38 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 3 48 NBasis= 48 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 46 NOA= 8 NOB= 8 NVA= 38 NVB= 38 Leave Link 801 at Mon Aug 1 18:14:38 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 2 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 335 MDisk= 8 MDiskD= 8 W3Min= 23040 MinDsk= 93128 NBas6D= 48 NBas2D= 1248 NTT= 1176 LenExt= 17993220 MDV= 19993220 MDiskM= 5206 NBas2p= 1236 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 6 7 8 9 10 JobTyp=1 Pass 1: I= 3 to 10. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1223218206D-01 E2= -0.5231212020D-01 alpha-beta T2 = 0.6460821576D-01 E2= -0.2808565102D+00 beta-beta T2 = 0.1223218206D-01 E2= -0.5231212020D-01 The integrals were generated 1 times. ANorm= 0.1043586403D+01 E2 = -0.3854807506D+00 EUMP2 = -0.20043950919540D+03 Leave Link 906 at Mon Aug 1 18:14:40 2005, MaxMem= 20000000 cpu: 1.5 (Enter /u1/pgm/g98/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 20000000 Using IRadAn= 2. Store integrals in memory, NReq= 1132326. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 2.87D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Mon Aug 1 18:14:40 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Mon Aug 1 18:14:41 2005, MaxMem= 20000000 cpu: 0.7 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 1 18:14:41 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon Aug 1 18:14:41 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.27082904D-01-1.26816324D+00-1.01519547D-34 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000012930 0.000000000 -0.000279225 2 9 0.000254437 0.000000000 -0.000186271 3 1 0.000008752 0.000000000 0.000327917 4 1 -0.000250259 0.000000000 0.000137579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327917 RMS 0.000174817 Leave Link 716 at Mon Aug 1 18:14:41 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000284781 RMS 0.000165366 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 3 4 5 6 7 8 Trust test= 1.29D+00 RLast= 7.40D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.86566 R2 0.00694 0.01065 R3 0.24387 -0.00195 0.89884 A1 0.01094 -0.00056 0.01303 0.01896 A2 0.02071 0.00501 0.02238 0.03390 0.24495 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.25000 Eigenvalues --- 0.01003 0.01429 0.24881 0.25000 0.63789 Eigenvalues --- 1.12804 RFO step: Lambda=-2.64136842D-07. Quartic linear search produced a step of 0.43872. Iteration 1 RMS(Cart)= 0.00152949 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.76062 0.00028 -0.00002 0.00030 0.00028 1.76090 R2 3.51540 -0.00005 -0.00198 -0.00261 -0.00459 3.51081 R3 1.75607 0.00028 -0.00006 0.00027 0.00021 1.75627 A1 2.07449 0.00004 0.00254 -0.00107 0.00147 2.07597 A2 2.93951 0.00004 -0.00039 0.00040 0.00001 2.93951 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000165 0.000300 YES Maximum Displacement 0.002791 0.001800 NO RMS Displacement 0.001530 0.001200 NO Predicted change in Energy=-2.063433D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 1 18:14:41 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.048536 0.000000 -1.454276 2 9 0 0.024147 0.000000 1.322630 3 1 0 0.165542 0.000000 -0.529825 4 1 0 -0.821019 0.000000 1.709208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.777013 0.000000 3 H 0.931826 1.857843 0.000000 4 H 3.280817 0.929381 2.446747 0.000000 Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.035831 1.454375 0.000000 2 9 0 0.035831 -1.322638 0.000000 3 1 0 0.160951 0.530987 0.000000 4 1 0 -0.805907 -1.716624 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 737.4519674 6.5921664 6.5337604 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Mon Aug 1 18:14:41 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31+G(d,p) (6D, 7F) There are 36 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions 78 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.9020090672 Hartrees. Leave Link 301 at Mon Aug 1 18:14:41 2005, MaxMem= 20000000 cpu: 0.1 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 36 12 NBsUse= 48 1.00D-04 NBFU= 36 12 Leave Link 302 at Mon Aug 1 18:14:42 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 18:14:42 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") 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') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Leave Link 401 at Mon Aug 1 18:14:42 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 1134318. IEnd= 12228 IEndB= 12228 NGot= 20000000 MDV= 19302259 LenX= 19302259 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.229956021325230D+03 DIIS: error= 8.24D-05 at cycle 1. RMSDP=1.03D-05 MaxDP=1.72D-04 Cycle 2 Pass 1 IDiag 1: E=-0.229956021605594D+03 Delta-E= -0.000000280364 DIIS: error= 2.37D-05 at cycle 2. Coeff: 0.190D+00-0.119D+01 RMSDP=3.30D-06 MaxDP=4.40D-05 Cycle 3 Pass 1 IDiag 1: E=-0.229956021628060D+03 Delta-E= -0.000000022466 DIIS: error= 5.60D-06 at cycle 3. Coeff:-0.750D-02 0.160D+00-0.115D+01 RMSDP=1.16D-06 MaxDP=2.07D-05 Cycle 4 Pass 1 IDiag 1: E=-0.229956021630134D+03 Delta-E= -0.000000002074 DIIS: error= 3.20D-06 at cycle 4. Coeff:-0.281D-01 0.207D+00-0.284D+00-0.895D+00 RMSDP=4.65D-07 MaxDP=8.75D-06 Cycle 5 Pass 1 IDiag 1: E=-0.229956021630492D+03 Delta-E= -0.000000000358 DIIS: error= 9.49D-07 at cycle 5. Coeff: 0.261D-02-0.299D-01 0.152D+00 0.594D-01-0.118D+01 RMSDP=1.56D-07 MaxDP=2.87D-06 Cycle 6 Pass 1 IDiag 1: E=-0.229956021630525D+03 Delta-E= -0.000000000033 DIIS: error= 1.27D-07 at cycle 6. Coeff: 0.976D-03-0.572D-02-0.928D-02 0.340D-01 0.186D+00-0.121D+01 RMSDP=2.18D-08 MaxDP=2.61D-07 Cycle 7 Pass 1 IDiag 1: E=-0.229956021630526D+03 Delta-E= -0.000000000001 DIIS: error= 1.87D-08 at cycle 7. Coeff:-0.135D-03 0.972D-03-0.822D-03-0.457D-02-0.755D-02 0.151D+00 Coeff:-0.114D+01 RMSDP=3.58D-09 MaxDP=5.61D-08 SCF Done: E(RHF) = -200.054012563 A.U. after 7 cycles Convg = 0.3581D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993705173202D+02 PE=-5.391356008761D+02 EE= 1.098090619254D+02 Leave Link 502 at Mon Aug 1 18:14:43 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 3 48 NBasis= 48 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 46 NOA= 8 NOB= 8 NVA= 38 NVB= 38 Leave Link 801 at Mon Aug 1 18:14:43 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 2 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 335 MDisk= 8 MDiskD= 8 W3Min= 23040 MinDsk= 93128 NBas6D= 48 NBas2D= 1248 NTT= 1176 LenExt= 17993220 MDV= 19993220 MDiskM= 5206 NBas2p= 1236 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 6 7 8 9 10 JobTyp=1 Pass 1: I= 3 to 10. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1223329451D-01 E2= -0.5231541857D-01 alpha-beta T2 = 0.6461224628D-01 E2= -0.2808660545D+00 beta-beta T2 = 0.1223329451D-01 E2= -0.5231541857D-01 The integrals were generated 1 times. ANorm= 0.1043589400D+01 E2 = -0.3854968917D+00 EUMP2 = -0.20043950945501D+03 Leave Link 906 at Mon Aug 1 18:14:44 2005, MaxMem= 20000000 cpu: 1.4 (Enter /u1/pgm/g98/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 20000000 Using IRadAn= 2. Store integrals in memory, NReq= 1132326. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 2.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Mon Aug 1 18:14:44 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Mon Aug 1 18:14:45 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 1 18:14:45 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon Aug 1 18:14:46 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.26812089D-01-1.26992480D+00 6.53288619D-33 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000012503 0.000000000 -0.000158650 2 9 0.000158881 0.000000000 -0.000076857 3 1 -0.000025144 0.000000000 0.000160393 4 1 -0.000146239 0.000000000 0.000075114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160393 RMS 0.000095683 Leave Link 716 at Mon Aug 1 18:14:46 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000164232 RMS 0.000095458 Search for a local minimum. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 3 4 5 6 7 8 9 Trust test= 1.26D+00 RLast= 4.83D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.74575 R2 0.02654 0.01296 R3 0.12117 0.01923 0.77352 A1 0.00659 0.00116 0.00878 0.01755 A2 -0.00050 0.01366 0.00175 0.02907 0.24734 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.25000 Eigenvalues --- 0.01066 0.01406 0.25000 0.25171 0.63776 Eigenvalues --- 0.88292 RFO step: Lambda=-4.76280722D-08. Quartic linear search produced a step of 0.40663. Iteration 1 RMS(Cart)= 0.00049698 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.76090 0.00016 0.00011 0.00011 0.00023 1.76112 R2 3.51081 0.00000 -0.00187 0.00033 -0.00153 3.50928 R3 1.75627 0.00016 0.00009 0.00013 0.00021 1.75649 A1 2.07597 0.00001 0.00060 -0.00036 0.00024 2.07621 A2 2.93951 0.00006 0.00000 0.00028 0.00029 2.93980 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.000831 0.001800 YES RMS Displacement 0.000497 0.001200 YES Predicted change in Energy=-4.923010D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,3) 0.9318 -DE/DX = 0.0002 ! ! R2 R(2,3) 1.8578 -DE/DX = 0. ! ! R3 R(2,4) 0.9294 -DE/DX = 0.0002 ! ! A1 A(3,2,4) 118.9442 -DE/DX = 0. ! ! A2 L(1,3,2,4,-1) 168.4217 -DE/DX = 0.0001 ! ! A3 L(1,3,2,4,-2) 180. -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 1 18:14:46 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.048603 0.000000 -1.454004 2 9 0 0.024213 0.000000 1.322902 3 1 0 0.165608 0.000000 -0.529553 4 1 0 -0.820952 0.000000 1.709480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.777013 0.000000 3 H 0.931826 1.857843 0.000000 4 H 3.280817 0.929381 2.446747 0.000000 Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.035831 1.454375 0.000000 2 9 0 0.035831 -1.322638 0.000000 3 1 0 0.160951 0.530987 0.000000 4 1 0 -0.805907 -1.716624 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 737.4519674 6.5921664 6.5337604 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Mon Aug 1 18:14:46 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") 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') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -26.35953 -26.28779 -1.64847 -1.57665 -0.81677 Alpha occ. eigenvalues -- -0.74954 -0.69547 -0.68828 -0.62553 -0.62545 Alpha virt. eigenvalues -- 0.15097 0.22874 0.26748 0.26958 0.32057 Alpha virt. eigenvalues -- 0.32547 0.36028 0.38567 0.44384 0.49154 Alpha virt. eigenvalues -- 1.13913 1.35501 1.72216 1.73040 1.75072 Alpha virt. eigenvalues -- 1.77731 1.78118 1.81851 1.85011 1.85856 Alpha virt. eigenvalues -- 1.92192 1.92994 1.95282 2.02463 2.09389 Alpha virt. eigenvalues -- 2.15702 2.15703 2.23321 2.83701 2.92900 Alpha virt. eigenvalues -- 2.97012 3.01899 3.04385 3.08841 3.95567 Alpha virt. eigenvalues -- 4.19513 4.92727 4.96574 Condensed to atoms (all electrons): 1 2 3 4 1 F 9.233364 -0.005120 0.242481 0.000295 2 F -0.005120 9.192639 0.004615 0.251692 3 H 0.242481 0.004615 0.288445 -0.001372 4 H 0.000295 0.251692 -0.001372 0.300369 Total atomic charges: 1 1 F -0.471020 2 F -0.443826 3 H 0.465830 4 H 0.449017 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 F -0.005190 2 F 0.005190 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 162.5574 Charge= 0.0000 electrons Dipole moment (Debye): X= -1.65712097 Y= -3.33280953 Z= 0.00000000 Tot= 3.72205176 Quadrupole moment (Debye-Ang): XX= -9.29477500 YY= -11.98893806 ZZ= -11.43718321 XY= 3.60501274 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= -1.95766812 YYY= -13.51833265 ZZZ= 0.00000000 XYY= -6.86666894 XXY= -3.89751492 XXZ= 0.00000000 XZZ= -0.17405246 YZZ= -0.48233676 YYZ= 0.00000000 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -6.89379240 YYYY= -126.10324455 ZZZZ= -7.49118694 XXXY= 1.21115035 XXXZ= 0.00000000 YYYX= 9.48501011 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -18.50676654 XXZZ= -2.62711924 YYZZ= -24.23583311 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= -0.45828689 N-N= 2.990200906718D+01 E-N=-5.391356014686D+02 KE= 1.993705173202D+02 Symmetry A' KE= 1.868642655015D+02 Symmetry A" KE= 1.250625181867D+01 Leave Link 601 at Mon Aug 1 18:14:46 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l9999.exe) Final structure in terms of initial Z-matrix: F F,1,r1 H,1,r2,2,a1 H,2,r3,1,a2,3,180.,0 Variables: r1=2.77701307 r2=0.93182623 r3=0.92938061 a1=7.71665842 a2=115.08254928 1\1\GINC-\FOpt\RMP2-FC\6-31+G(d,p)\F2H2\USER\01-Aug-2005\0\\#P MP2/6-31+G(D,P) OPT UNITS=AU\\(HF)2 MP2/6-31+G(d,p) Opt\\0,1\F,0.0486 025721,0.,-1.4540044662\F,0.0242134292,0.,1.3229015006\H,0.1656084017, 0.,-0.5295534085\H,-0.8209524135,0.,1.7094800982\\Version=x86-Linux-G9 8RevA.7\State=1-A'\HF=-200.0540126\MP2=-200.4395095\RMSD=3.581e-09\RMS F=9.568e-05\Dipole=-0.637941,0.,1.2643708\PG=CS [SG(F2H2)]\\@ RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 0 hours 0 minutes 41.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 98. 31.458u 9.880s 0:41.41 99.8% 0+0k 0+0io 44024pf+0w Files used were: ¹ç·× 0