Entering Gaussian System, Link 0=/u1/pgm/g98/g98 Initial command: /u1/pgm/g98/l1.exe /work1/user/g98scratch/d2_g98_2/Gau-31933.inp -scrdir=/work1/user/g98scratch/d2_g98_2/ Entering Link 1 = /u1/pgm/g98/l1.exe PID= 31934. 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 7-Aug-2005 ********************************************* %mem = 20000000 ----------------------------------------- #p MP2/6-31+G(d,p) Opt=Cartesian units=au ----------------------------------------- 1/10=7,18=10,20=1,38=1/1,3; 2/17=6,18=5,29=2/2; 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; 7/7=1,12=2,29=1/1,2,3,16; 1/10=7,18=10/3(1); 99/12=1/99; 2/29=1/2; 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; 7/7=1,12=2/1,2,3,16; 1/18=10/3(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2/1; 99/12=1/99; Leave Link 1 at Sun Aug 7 01:17:26 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 Sun Aug 7 01:17:26 2005, MaxMem= 20000000 cpu: 0.1 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 22 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Aug 7 01:17:26 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 F 2 2 F 1 2.737963( 1) 3 3 H 1 0.926060( 2) 2 7.300( 4) 4 4 H 2 0.922885( 3) 1 112.000( 5) 3 180.000( 6) 0 ------------------------------------------------------------------------ Z-Matrix 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 Interatomic angles: F2-F1-H3= 7.3 F1-F2-H4=112. 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 Sun Aug 7 01:17:26 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 Sun Aug 7 01:17:26 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 Sun Aug 7 01:17:27 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Aug 7 01:17:27 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 Sun Aug 7 01:17:28 2005, MaxMem= 20000000 cpu: 0.4 (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 Sun Aug 7 01:17:28 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 Sun Aug 7 01:17:28 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 Sun Aug 7 01:17:30 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 Sun Aug 7 01:17:30 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 Sun Aug 7 01:17:30 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 Sun Aug 7 01:17:31 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 Sun Aug 7 01:17:31 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 Sun Aug 7 01:17:32 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.45431822D-01-1.23240057D+00 1.22566924D-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 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.102465D-01 2 0.000000D+00 0.000000D+00 3 0.799867D-01 0.000000D+00 0.624394D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.552666D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 -0.223292D+00 0.000000D+00 7 -0.102465D-01 0.000000D+00 -0.799867D-01 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9 -0.799867D-01 0.000000D+00 -0.624394D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 -0.552666D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.223292D+00 0.000000D+00 6 7 8 9 10 6 0.902157D-01 7 0.000000D+00 0.102465D-01 8 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.799867D-01 0.000000D+00 0.624394D+00 10 0.223292D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.552666D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 -0.902157D-01 0.000000D+00 0.000000D+00 0.000000D+00 -0.223292D+00 11 12 11 0.000000D+00 12 0.000000D+00 0.902157D-01 Leave Link 716 at Sun Aug 7 01:17:32 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.01025 Y1 0.00000 0.00000 Z1 0.07999 0.00000 0.62439 X2 0.00000 0.00000 0.00000 0.55267 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.00000 0.00000 0.00000 -0.22329 0.00000 X3 -0.01025 0.00000 -0.07999 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -0.07999 0.00000 -0.62439 0.00000 0.00000 X4 0.00000 0.00000 0.00000 -0.55267 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.00000 0.00000 0.00000 0.22329 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.09022 X3 0.00000 0.01025 Y3 0.00000 0.00000 0.00000 Z3 0.00000 0.07999 0.00000 0.62439 X4 0.22329 0.00000 0.00000 0.00000 0.55267 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -0.09022 0.00000 0.00000 0.00000 -0.22329 Y4 Z4 Y4 0.00000 Z4 0.00000 0.09022 Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 1.03074 Eigenvalues --- 1.16279 RFO step: Lambda=-1.08129978D-03. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.328 TrRot= -0.025534 0.000000 -0.006737 0.000000 -0.000556 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.06973 -0.00106 0.00000 -0.01749 -0.04146 0.02827 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -2.70646 -0.00744 0.00000 -0.10455 -0.11126 -2.81771 X2 0.06973 0.00695 0.00000 -0.03411 -0.06107 0.00866 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 2.46754 -0.00265 0.00000 0.09079 0.08408 2.55162 X3 0.29210 0.00140 0.00000 0.16313 0.13820 0.43030 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -0.97064 0.00665 0.00000 -0.12398 -0.13046 -1.10111 X4 -1.54728 -0.00729 0.00000 -0.00831 -0.03567 -1.58294 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 3.12086 0.00344 0.00000 0.16525 0.15764 3.27850 Item Value Threshold Converged? Maximum Force 0.007443 0.000450 NO RMS Force 0.004311 0.000300 NO Maximum Displacement 0.157645 0.001800 NO RMS Displacement 0.085215 0.001200 NO Predicted change in Energy=-9.686315D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Aug 7 01:17:32 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 0.014959 0.000000 -1.491069 2 9 0 0.004584 0.000000 1.350259 3 1 0 0.227703 0.000000 -0.582680 4 1 0 -0.837658 0.000000 1.734909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.841347 0.000000 3 H 0.932969 1.945773 0.000000 4 H 3.336748 0.925920 2.550727 0.000000 Interatomic angles: F1-H3-F2=160.2345 F1-F2-H4=114.7553 F1-H3-H4=142.1314 H3-F2-H4=121.1305 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 0.031239 1.485440 0.000000 2 9 0 0.031239 -1.355907 0.000000 3 1 0 0.247298 0.577833 0.000000 4 1 0 -0.809593 -1.743630 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 705.3386540 6.2982477 6.2425059 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Sun Aug 7 01:17:32 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 29.4164265371 Hartrees. Leave Link 301 at Sun Aug 7 01:17:32 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 Sun Aug 7 01:17:32 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Aug 7 01:17:33 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 Sun Aug 7 01:17:33 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=-0.229468623484138D+03 DIIS: error= 7.99D-03 at cycle 1. T= 702. Gap= 0.779 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=7.91D-04 MaxDP=1.52D-02 Cycle 2 Pass 1 IDiag 1: E=-0.229470327455001D+03 Delta-E= -0.001703970863 DIIS: error= 1.76D-03 at cycle 2. Coeff: 0.208D+00-0.121D+01 T= 521. Gap= 0.782 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=2.66D-04 MaxDP=3.89D-03 Cycle 3 Pass 1 IDiag 1: E=-0.229470484944548D+03 Delta-E= -0.000157489548 DIIS: error= 4.36D-04 at cycle 3. Coeff:-0.514D-02 0.147D+00-0.114D+01 RMSDP=9.54D-05 MaxDP=1.84D-03 Cycle 4 Pass 1 IDiag 1: E=-0.229470498652976D+03 Delta-E= -0.000013708427 DIIS: error= 2.12D-04 at cycle 4. Coeff:-0.346D-01 0.237D+00-0.301D+00-0.902D+00 RMSDP=3.97D-05 MaxDP=7.44D-04 Cycle 5 Pass 1 IDiag 1: E=-0.229470500960126D+03 Delta-E= -0.000002307150 DIIS: error= 5.54D-05 at cycle 5. Coeff: 0.814D-02-0.634D-01 0.149D+00 0.195D+00-0.129D+01 RMSDP=9.66D-06 MaxDP=1.49D-04 Cycle 6 Pass 1 IDiag 1: E=-0.229470501095040D+03 Delta-E= -0.000000134914 DIIS: error= 8.23D-06 at cycle 6. Coeff: 0.602D-03-0.323D-02-0.266D-02 0.191D-01 0.140D+00-0.115D+01 RMSDP=1.30D-06 MaxDP=1.68D-05 Cycle 7 Pass 1 IDiag 1: E=-0.229470501098186D+03 Delta-E= -0.000000003146 DIIS: error= 1.50D-06 at cycle 7. Coeff:-0.261D-03 0.193D-02-0.403D-02-0.692D-02 0.250D-01 0.842D-01 Coeff:-0.110D+01 RMSDP=2.60D-07 MaxDP=4.37D-06 Cycle 8 Pass 1 IDiag 1: E=-0.229470501098265D+03 Delta-E= -0.000000000080 DIIS: error= 7.69D-07 at cycle 8. Coeff:-0.133D-03 0.883D-03-0.111D-02-0.377D-02-0.259D-02 0.113D+00 Coeff:-0.326D+00-0.780D+00 RMSDP=5.16D-08 MaxDP=8.57D-07 Cycle 9 Pass 1 IDiag 1: E=-0.229470501098275D+03 Delta-E= -0.000000000009 DIIS: error= 1.13D-07 at cycle 9. Coeff: 0.429D-04-0.299D-03 0.490D-03 0.116D-02-0.114D-02-0.287D-01 Coeff: 0.147D+00 0.142D+00-0.126D+01 RMSDP=2.70D-08 MaxDP=3.88D-07 Cycle 10 Pass 1 IDiag 1: E=-0.229470501098275D+03 Delta-E= -0.000000000001 DIIS: error= 2.16D-08 at cycle 10. Coeff:-0.885D-06 0.798D-05-0.232D-04-0.237D-04 0.271D-03-0.287D-03 Coeff:-0.960D-02 0.119D-01 0.213D+00-0.121D+01 RMSDP=5.81D-09 MaxDP=6.46D-08 SCF Done: E(RHF) = -200.054074561 A.U. after 10 cycles Convg = 0.5812D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993680587896D+02 PE=-5.381846474516D+02 EE= 1.093460875638D+02 Leave Link 502 at Sun Aug 7 01:17:33 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 Sun Aug 7 01:17:33 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 = 0.1221796443D-01 E2= -0.5224529749D-01 alpha-beta T2 = 0.6460649670D-01 E2= -0.2807385899D+00 beta-beta T2 = 0.1221796443D-01 E2= -0.5224529749D-01 The integrals were generated 1 times. ANorm= 0.1043571955D+01 E2 = -0.3852291849D+00 EUMP2 = -0.20043930374604D+03 Leave Link 906 at Sun Aug 7 01:17:35 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= 3.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Sun Aug 7 01:17:35 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 Sun Aug 7 01:17:36 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 Sun Aug 7 01:17:36 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 Sun Aug 7 01:17:36 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-5.50068314D-01-1.22706696D+00-2.40264226D-34 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.001111442 0.000000000 0.002196826 2 9 0.004136348 0.000000000 -0.002015160 3 1 -0.001732376 0.000000000 -0.001255344 4 1 -0.003515415 0.000000000 0.001073678 ------------------------------------------------------------------- Cartesian Forces: Max 0.004136348 RMS 0.001943355 Leave Link 716 at Sun Aug 7 01:17:36 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 1 Trust test=-6.77D+00 RLast= 3.07D-01 DXMaxT set to 1.50D-01 The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.01026 Y1 0.00000 0.00000 Z1 0.08100 0.00000 0.63212 X2 0.00020 0.00000 0.00054 0.55258 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -0.00094 0.00000 -0.00383 -0.22311 0.00000 X3 -0.01203 0.00000 -0.08839 0.00010 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -0.07881 0.00000 -0.62273 -0.00086 0.00000 X4 -0.00005 0.00000 0.00053 -0.55251 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -0.00167 0.00000 -0.00723 0.22352 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.09055 X3 0.00174 0.01563 Y3 0.00000 0.00000 0.00000 Z3 0.00257 0.08344 0.00000 0.61739 X4 0.22260 -0.00124 0.00000 0.00104 0.55259 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -0.08921 0.00386 0.00000 0.00404 -0.22449 Y4 Z4 Y4 0.00000 Z4 0.00000 0.09273 Eigenvalues --- -0.00025 0.00000 0.00000 0.00876 1.03762 Eigenvalues --- 1.16204 RFO step: Lambda=-5.45035375D-04. Quartic linear search produced a step of -0.57523. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.120 TrRot= 0.040171 0.000000 -0.003858 0.000000 -0.008732 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.06928 0.00111 0.00026 0.03331 0.09807 0.16735 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -2.80684 0.00220 0.05774 -0.03799 0.01690 -2.78994 X2 0.04968 0.00414 0.01154 -0.00878 0.02092 0.07060 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 2.56249 -0.00202 -0.05462 0.01295 -0.04516 2.51733 X3 0.47131 -0.00173 -0.10309 -0.09726 -0.15109 0.32022 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -1.09023 -0.00126 0.06879 -0.02101 0.04634 -1.04390 X4 -1.54193 -0.00352 -0.00308 0.02366 0.03210 -1.50983 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 3.28937 0.00107 -0.09694 0.09613 -0.01807 3.27130 Item Value Threshold Converged? Maximum Force 0.004136 0.000450 NO RMS Force 0.001943 0.000300 NO Maximum Displacement 0.151089 0.001800 NO RMS Displacement 0.056798 0.001200 NO Predicted change in Energy=-5.959509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Aug 7 01:17:36 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 0.088560 0.000000 -1.476374 2 9 0 0.037358 0.000000 1.332114 3 1 0 0.169453 0.000000 -0.552407 4 1 0 -0.798969 0.000000 1.731099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.808955 0.000000 3 H 0.927502 1.889144 0.000000 4 H 3.328001 0.926624 2.480371 0.000000 Interatomic angles: F1-H3-F2=170.9869 F1-F2-H4=116.5488 F1-H3-H4=152.015 H3-F2-H4=119.5139 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 0.036560 1.471303 0.000000 2 9 0 0.036560 -1.337652 0.000000 3 1 0 0.134282 0.548963 0.000000 4 1 0 -0.792356 -1.751816 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 768.0835443 6.4376483 6.3841400 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Sun Aug 7 01:17:36 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 29.6995763274 Hartrees. Leave Link 301 at Sun Aug 7 01:17:36 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 Sun Aug 7 01:17:37 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Aug 7 01:17:37 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 Sun Aug 7 01:17:37 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=-0.229751661382429D+03 DIIS: error= 9.75D-03 at cycle 1. T= 822. Gap= 0.778 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=9.05D-04 MaxDP=1.85D-02 Cycle 2 Pass 1 IDiag 1: E=-0.229753745529911D+03 Delta-E= -0.002084147482 DIIS: error= 2.14D-03 at cycle 2. Coeff: 0.216D+00-0.122D+01 T= 641. Gap= 0.778 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=3.23D-04 MaxDP=5.06D-03 Cycle 3 Pass 1 IDiag 1: E=-0.229753942575363D+03 Delta-E= -0.000197045453 DIIS: error= 5.38D-04 at cycle 3. Coeff:-0.236D-01 0.250D+00-0.123D+01 RMSDP=1.16D-04 MaxDP=2.38D-03 Cycle 4 Pass 1 IDiag 1: E=-0.229753959101238D+03 Delta-E= -0.000016525874 DIIS: error= 2.67D-04 at cycle 4. Coeff:-0.344D-01 0.228D+00-0.347D+00-0.846D+00 RMSDP=3.66D-05 MaxDP=7.56D-04 Cycle 5 Pass 1 IDiag 1: E=-0.229753961211483D+03 Delta-E= -0.000002110245 DIIS: error= 6.82D-05 at cycle 5. Coeff: 0.848D-02-0.636D-01 0.173D+00 0.155D+00-0.127D+01 RMSDP=9.97D-06 MaxDP=1.73D-04 Cycle 6 Pass 1 IDiag 1: E=-0.229753961373213D+03 Delta-E= -0.000000161730 DIIS: error= 1.01D-05 at cycle 6. Coeff: 0.105D-02-0.658D-02 0.518D-02 0.290D-01 0.817D-01-0.111D+01 RMSDP=1.48D-06 MaxDP=1.95D-05 Cycle 7 Pass 1 IDiag 1: E=-0.229753961376534D+03 Delta-E= -0.000000003321 DIIS: error= 2.15D-06 at cycle 7. Coeff:-0.114D-03 0.993D-03-0.412D-02-0.103D-02 0.417D-01-0.115D+00 Coeff:-0.922D+00 RMSDP=2.88D-07 MaxDP=5.07D-06 Cycle 8 Pass 1 IDiag 1: E=-0.229753961376620D+03 Delta-E= -0.000000000086 DIIS: error= 9.37D-07 at cycle 8. Coeff:-0.155D-03 0.104D-02-0.167D-02-0.376D-02 0.364D-03 0.107D+00 Coeff:-0.223D+00-0.879D+00 RMSDP=9.04D-08 MaxDP=1.59D-06 Cycle 9 Pass 1 IDiag 1: E=-0.229753961376632D+03 Delta-E= -0.000000000012 DIIS: error= 8.33D-08 at cycle 9. Coeff: 0.554D-04-0.376D-03 0.648D-03 0.131D-02-0.893D-03-0.360D-01 Coeff: 0.103D+00 0.317D+00-0.138D+01 RMSDP=2.36D-08 MaxDP=3.99D-07 Cycle 10 Pass 1 IDiag 1: E=-0.229753961376633D+03 Delta-E= -0.000000000001 DIIS: error= 1.75D-08 at cycle 10. Coeff:-0.740D-05 0.510D-04-0.987D-04-0.156D-03 0.293D-03 0.381D-02 Coeff:-0.154D-01-0.373D-01 0.342D+00-0.129D+01 RMSDP=4.93D-09 MaxDP=7.79D-08 SCF Done: E(RHF) = -200.054385049 A.U. after 10 cycles Convg = 0.4929D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993817432488D+02 PE=-5.387350017228D+02 EE= 1.095992970974D+02 Leave Link 502 at Sun Aug 7 01:17:38 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 Sun Aug 7 01:17:38 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 = 0.1220338014D-01 E2= -0.5224426050D-01 alpha-beta T2 = 0.6446135822D-01 E2= -0.2805849061D+00 beta-beta T2 = 0.1220338014D-01 E2= -0.5224426050D-01 The integrals were generated 1 times. ANorm= 0.1043488437D+01 E2 = -0.3850734271D+00 EUMP2 = -0.20043945847631D+03 Leave Link 906 at Sun Aug 7 01:17:39 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= 3.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Sun Aug 7 01:17:39 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 Sun Aug 7 01:17:40 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 Sun Aug 7 01:17:40 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 Sun Aug 7 01:17:41 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.37481936D-01-1.28006916D+00-5.46668789D-34 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000606487 0.000000000 -0.004392024 2 9 0.002696182 0.000000000 -0.002054679 3 1 0.000736400 0.000000000 0.004961081 4 1 -0.002826095 0.000000000 0.001485623 ------------------------------------------------------------------- Cartesian Forces: Max 0.004961081 RMS 0.002354027 Leave Link 716 at Sun Aug 7 01:17:41 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 1 3 Trust test= 1.50D+00 RLast= 2.10D-01 DXMaxT set to 2.12D-01 The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.01138 Y1 0.00000 0.00000 Z1 0.08256 0.00000 0.63435 X2 0.00186 0.00000 -0.00120 0.54959 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -0.00100 0.00000 -0.00509 -0.22249 0.00000 X3 -0.01476 0.00000 -0.09437 -0.00332 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -0.08033 0.00000 -0.62150 -0.00007 0.00000 X4 -0.00189 0.00000 0.00131 -0.55168 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -0.00114 0.00000 -0.00832 0.22664 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.09051 X3 0.00125 0.01982 Y3 0.00000 0.00000 0.00000 Z3 0.00365 0.09038 0.00000 0.61368 X4 0.22164 0.00175 0.00000 0.00228 0.55339 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -0.08881 0.00256 0.00000 0.00352 -0.22798 Y4 Z4 Y4 0.00000 Z4 0.00000 0.09441 Eigenvalues --- -0.00206 0.00000 0.00414 0.00946 1.03444 Eigenvalues --- 1.16700 RFO step: Lambda=-2.27076759D-03. Quartic linear search produced a step of -0.07791. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.067 TrRot= -0.000564 0.000000 -0.028440 0.000000 -0.010471 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.11976 -0.00061 -0.00390 0.02573 0.05000 0.16976 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -2.77864 -0.00439 0.00562 0.02802 0.00684 -2.77180 X2 0.02300 0.00270 0.00364 -0.03693 -0.05929 -0.03629 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 2.52864 -0.00205 -0.00476 -0.09427 -0.12771 2.40093 X3 0.27262 0.00074 0.00152 -0.03363 -0.02231 0.25031 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -1.03259 0.00496 0.00483 0.03650 0.01546 -1.01713 X4 -1.55743 -0.00283 0.00079 0.06723 0.03160 -1.52583 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 3.28261 0.00149 -0.01260 0.16223 0.10541 3.38802 Item Value Threshold Converged? Maximum Force 0.004961 0.000450 NO RMS Force 0.002354 0.000300 NO Maximum Displacement 0.127708 0.001800 NO RMS Displacement 0.054174 0.001200 NO Predicted change in Energy=-3.078478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Aug 7 01:17:41 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 0.089831 0.000000 -1.466773 2 9 0 -0.019203 0.000000 1.270516 3 1 0 0.132458 0.000000 -0.538241 4 1 0 -0.807433 0.000000 1.792861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.739460 0.000000 3 H 0.929510 1.815104 0.000000 4 H 3.380872 0.945596 2.513450 0.000000 Interatomic angles: F1-H3-F2=172.5786 F1-F2-H4=125.8127 F1-H3-H4=155.4124 H3-F2-H4=128.3246 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 0.034363 1.443700 0.000000 2 9 0 0.034363 -1.295760 0.000000 3 1 0 0.113913 0.517600 0.000000 4 1 0 -0.732453 -1.849063 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 907.3243376 6.7215487 6.6721209 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Sun Aug 7 01:17:41 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 30.0501136653 Hartrees. Leave Link 301 at Sun Aug 7 01:17:41 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 Sun Aug 7 01:17:41 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Aug 7 01:17:42 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 Sun Aug 7 01:17:42 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=-0.230099377170389D+03 DIIS: error= 1.08D-02 at cycle 1. T= 882. Gap= 0.771 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=1.06D-03 MaxDP=1.81D-02 Cycle 2 Pass 1 IDiag 1: E=-0.230102614690334D+03 Delta-E= -0.003237519945 DIIS: error= 2.72D-03 at cycle 2. Coeff: 0.199D+00-0.120D+01 T= 710. Gap= 0.769 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=3.67D-04 MaxDP=4.73D-03 Cycle 3 Pass 1 IDiag 1: E=-0.230102914686041D+03 Delta-E= -0.000299995707 DIIS: error= 1.21D-03 at cycle 3. Coeff: 0.417D-01-0.119D+00-0.923D+00 T= 410. Gap= 0.770 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=1.13D-04 MaxDP=1.94D-03 Cycle 4 Pass 1 IDiag 1: E=-0.230102943700124D+03 Delta-E= -0.000029014082 DIIS: error= 6.05D-04 at cycle 4. Coeff:-0.410D-01 0.265D+00-0.111D+00-0.111D+01 RMSDP=8.23D-05 MaxDP=1.38D-03 Cycle 5 Pass 1 IDiag 1: E=-0.230102951986413D+03 Delta-E= -0.000008286290 DIIS: error= 1.01D-04 at cycle 5. Coeff: 0.123D-01-0.862D-01 0.922D-01 0.382D+00-0.140D+01 RMSDP=1.57D-05 MaxDP=2.35D-04 Cycle 6 Pass 1 IDiag 1: E=-0.230102952327447D+03 Delta-E= -0.000000341033 DIIS: error= 1.24D-05 at cycle 6. Coeff: 0.250D-02-0.169D-01 0.116D-01 0.726D-01-0.127D+00-0.943D+00 RMSDP=1.46D-06 MaxDP=2.05D-05 Cycle 7 Pass 1 IDiag 1: E=-0.230102952331577D+03 Delta-E= -0.000000004130 DIIS: error= 4.95D-06 at cycle 7. Coeff:-0.312D-03 0.235D-02-0.417D-02-0.110D-01 0.744D-01-0.232D+00 Coeff:-0.829D+00 RMSDP=4.83D-07 MaxDP=5.81D-06 Cycle 8 Pass 1 IDiag 1: E=-0.230102952331961D+03 Delta-E= -0.000000000384 DIIS: error= 6.14D-07 at cycle 8. Coeff:-0.148D-03 0.100D-02-0.590D-03-0.446D-02 0.556D-02 0.738D-01 Coeff: 0.252D-01-0.110D+01 RMSDP=1.52D-07 MaxDP=2.32D-06 Cycle 9 Pass 1 IDiag 1: E=-0.230102952331979D+03 Delta-E= -0.000000000018 DIIS: error= 1.09D-07 at cycle 9. Coeff: 0.363D-04-0.251D-03 0.185D-03 0.110D-02-0.218D-02-0.146D-01 Coeff: 0.455D-02 0.272D+00-0.126D+01 RMSDP=1.98D-08 MaxDP=2.71D-07 Cycle 10 Pass 1 IDiag 1: E=-0.230102952331979D+03 Delta-E= -0.000000000001 DIIS: error= 2.24D-08 at cycle 10. Coeff:-0.303D-05 0.213D-04-0.193D-04-0.920D-04 0.283D-03 0.778D-03 Coeff:-0.178D-02-0.233D-01 0.294D+00-0.127D+01 RMSDP=5.03D-09 MaxDP=7.54D-08 SCF Done: E(RHF) = -200.052838667 A.U. after 10 cycles Convg = 0.5030D-08 -V/T = 2.0035 S**2 = 0.0000 KE= 1.993475258783D+02 PE=-5.394503295816D+02 EE= 1.099998513713D+02 Leave Link 502 at Sun Aug 7 01:17:42 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 Sun Aug 7 01:17:42 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 = 0.1228743739D-01 E2= -0.5243132869D-01 alpha-beta T2 = 0.6491186774D-01 E2= -0.2813734160D+00 beta-beta T2 = 0.1228743739D-01 E2= -0.5243132869D-01 The integrals were generated 1 times. ANorm= 0.1043784816D+01 E2 = -0.3862360734D+00 EUMP2 = -0.20043907474014D+03 Leave Link 906 at Sun Aug 7 01:17:44 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= 4.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Sun Aug 7 01:17:44 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 Sun Aug 7 01:17:45 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 Sun Aug 7 01:17:45 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 Sun Aug 7 01:17:45 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.01311163D-01-1.41935731D+00-1.65001571D-32 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000039264 0.000000000 -0.003209566 2 9 -0.013684637 0.000000000 0.011487145 3 1 -0.000497148 0.000000000 0.002132510 4 1 0.014142522 0.000000000 -0.010410089 ------------------------------------------------------------------- Cartesian Forces: Max 0.014142522 RMS 0.007318369 Leave Link 716 at Sun Aug 7 01:17:45 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 1 4 3 Trust test=-1.25D+01 RLast= 2.11D-01 DXMaxT set to 1.06D-01 The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.01102 Y1 0.00000 0.00000 Z1 0.08164 0.00000 0.63264 X2 0.01128 0.00000 0.00754 0.53131 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -0.00814 0.00000 -0.01157 -0.22613 0.00000 X3 -0.01500 0.00000 -0.09614 -0.00879 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -0.07923 0.00000 -0.62013 0.00748 0.00000 X4 -0.01171 0.00000 -0.00807 -0.53703 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.00469 0.00000 -0.00538 0.24434 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.11313 X3 0.00254 0.02065 Y3 0.00000 0.00000 0.00000 Z3 -0.00834 0.09404 0.00000 0.61734 X4 0.22889 0.00668 0.00000 -0.00583 0.54243 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -0.12090 0.00178 0.00000 0.01825 -0.24992 Y4 Z4 Y4 0.00000 Z4 0.00000 0.13422 Eigenvalues --- 0.00000 0.00381 0.00891 0.03140 1.05679 Eigenvalues --- 1.17137 RFO step: Lambda=-5.99758958D-05. Quartic linear search produced a step of -0.76245. TrRot= 0.008757 0.000000 0.036611 0.000000 -0.000647 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.17347 0.00004 -0.04095 0.00537 -0.02505 0.14842 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -2.72345 -0.00321 -0.04208 0.01177 0.00639 -2.71706 X2 -0.03257 -0.01368 0.04237 0.00582 0.05533 0.02276 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 2.44928 0.01149 0.06051 -0.01265 0.08448 2.53376 X3 0.25402 -0.00050 0.01418 -0.03762 -0.01404 0.23999 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -0.96878 0.00213 -0.04865 0.02587 0.01398 -0.95480 X4 -1.52211 0.01414 -0.02693 0.00406 -0.01625 -1.53836 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 3.43636 -0.01041 -0.11723 -0.02323 -0.10485 3.33151 Item Value Threshold Converged? Maximum Force 0.014143 0.000450 NO RMS Force 0.007318 0.000300 NO Maximum Displacement 0.104853 0.001800 NO RMS Displacement 0.043318 0.001200 NO Predicted change in Energy=-6.794258D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Aug 7 01:17:45 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 0.078542 0.000000 -1.437806 2 9 0 0.012042 0.000000 1.340806 3 1 0 0.126997 0.000000 -0.505258 4 1 0 -0.814064 0.000000 1.762960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.779408 0.000000 3 H 0.933806 1.849640 0.000000 4 H 3.322897 0.927720 2.455689 0.000000 Interatomic angles: F1-H3-F2=173.4624 F1-F2-H4=118.4387 F1-H3-H4=154.4926 H3-F2-H4=120.6309 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 0.037251 1.458350 0.000000 2 9 0 0.037251 -1.321058 0.000000 3 1 0 0.108003 0.527229 0.000000 4 1 0 -0.778518 -1.762856 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 800.0839887 6.5670236 6.5135608 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Sun Aug 7 01:17:45 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 29.8792453250 Hartrees. Leave Link 301 at Sun Aug 7 01:17:45 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 Sun Aug 7 01:17:46 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Aug 7 01:17:46 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 Sun Aug 7 01:17:46 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=-0.229930979404117D+03 DIIS: error= 8.76D-03 at cycle 1. T= 758. Gap= 0.773 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=8.31D-04 MaxDP=1.39D-02 Cycle 2 Pass 1 IDiag 1: E=-0.229932988368949D+03 Delta-E= -0.002008964832 DIIS: error= 2.12D-03 at cycle 2. Coeff: 0.208D+00-0.121D+01 T= 583. Gap= 0.775 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=2.83D-04 MaxDP=3.82D-03 Cycle 3 Pass 1 IDiag 1: E=-0.229933173917143D+03 Delta-E= -0.000185548195 DIIS: error= 4.80D-04 at cycle 3. Coeff:-0.364D-01 0.330D+00-0.129D+01 RMSDP=1.14D-04 MaxDP=2.11D-03 Cycle 4 Pass 1 IDiag 1: E=-0.229933191452644D+03 Delta-E= -0.000017535501 DIIS: error= 2.62D-04 at cycle 4. Coeff:-0.283D-01 0.196D+00-0.295D+00-0.872D+00 RMSDP=3.21D-05 MaxDP=5.66D-04 Cycle 5 Pass 1 IDiag 1: E=-0.229933193240982D+03 Delta-E= -0.000001788338 DIIS: error= 8.08D-05 at cycle 5. Coeff: 0.394D-02-0.373D-01 0.163D+00-0.273D-01-0.110D+01 RMSDP=1.10D-05 MaxDP=1.94D-04 Cycle 6 Pass 1 IDiag 1: E=-0.229933193435781D+03 Delta-E= -0.000000194799 DIIS: error= 1.54D-05 at cycle 6. Coeff: 0.129D-02-0.785D-02-0.162D-03 0.588D-01 0.126D+00-0.118D+01 RMSDP=1.85D-06 MaxDP=2.91D-05 Cycle 7 Pass 1 IDiag 1: E=-0.229933193441959D+03 Delta-E= -0.000000006177 DIIS: error= 1.17D-06 at cycle 7. Coeff:-0.389D-03 0.255D-02-0.232D-02-0.153D-01-0.171D-01 0.311D+00 Coeff:-0.128D+01 RMSDP=3.42D-07 MaxDP=5.60D-06 Cycle 8 Pass 1 IDiag 1: E=-0.229933193442027D+03 Delta-E= -0.000000000068 DIIS: error= 2.44D-07 at cycle 8. Coeff:-0.256D-04 0.160D-03-0.889D-04-0.105D-02-0.200D-02 0.205D-01 Coeff:-0.140D-01-0.100D+01 RMSDP=2.63D-08 MaxDP=2.88D-07 Cycle 9 Pass 1 IDiag 1: E=-0.229933193442028D+03 Delta-E= -0.000000000001 DIIS: error= 8.61D-08 at cycle 9. Coeff: 0.314D-04-0.208D-03 0.193D-03 0.125D-02 0.125D-02-0.258D-01 Coeff: 0.122D+00-0.232D+00-0.866D+00 RMSDP=1.05D-08 MaxDP=1.57D-07 Cycle 10 Pass 1 IDiag 1: E=-0.229933193442028D+03 Delta-E= 0.000000000000 DIIS: error= 1.98D-08 at cycle 10. Coeff: 0.517D-06-0.241D-05-0.474D-05 0.336D-04 0.161D-03-0.700D-03 Coeff:-0.518D-02 0.112D+00 0.632D-01-0.117D+01 RMSDP=4.83D-09 MaxDP=6.61D-08 SCF Done: E(RHF) = -200.053948117 A.U. after 10 cycles Convg = 0.4831D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993703829631D+02 PE=-5.390893828306D+02 EE= 1.097858064255D+02 Leave Link 502 at Sun Aug 7 01:17:47 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 Sun Aug 7 01:17:47 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 = 0.1223602719D-01 E2= -0.5232276306D-01 alpha-beta T2 = 0.6461920258D-01 E2= -0.2808877400D+00 beta-beta T2 = 0.1223602719D-01 E2= -0.5232276306D-01 The integrals were generated 1 times. ANorm= 0.1043595351D+01 E2 = -0.3855332662D+00 EUMP2 = -0.20043948138317D+03 Leave Link 906 at Sun Aug 7 01:17:48 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= 4.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Sun Aug 7 01:17:48 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 Sun Aug 7 01:17:49 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 Sun Aug 7 01:17:49 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 Sun Aug 7 01:17:50 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.49441260D-01-1.32198175D+00 1.16668666D-33 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000216249 0.000000000 0.002077395 2 9 0.001622229 0.000000000 -0.000987692 3 1 0.000405454 0.000000000 -0.002072850 4 1 -0.001811434 0.000000000 0.000983148 ------------------------------------------------------------------- Cartesian Forces: Max 0.002077395 RMS 0.001178928 Leave Link 716 at Sun Aug 7 01:17:50 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 1 4 3 5 Trust test= 3.37D+00 RLast= 7.72D-02 DXMaxT set to 1.50D-01 The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.01012 Y1 0.00000 0.00000 Z1 0.07656 0.00000 0.62475 X2 0.01458 0.00000 0.01473 0.52317 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -0.00773 0.00000 -0.00883 -0.23007 0.00000 X3 -0.01605 0.00000 -0.08324 -0.00039 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -0.07616 0.00000 -0.62492 0.00685 0.00000 X4 -0.01506 0.00000 -0.01304 -0.52887 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.00205 0.00000 -0.00757 0.25898 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.12026 X3 -0.00844 0.02422 Y3 0.00000 0.00000 0.00000 Z3 -0.01207 0.08211 0.00000 0.63215 X4 0.23212 -0.00173 0.00000 -0.00722 0.53420 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -0.13301 0.01321 0.00000 0.01732 -0.26390 Y4 Z4 Y4 0.00000 Z4 0.00000 0.14852 Eigenvalues --- 0.00000 0.00352 0.01272 0.03580 1.05640 Eigenvalues --- 1.17251 RFO step: Lambda=-5.57706937D-05. Quartic linear search produced a step of -0.30825. TrRot= -0.013978 0.000000 0.007440 0.000000 0.005750 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.13631 -0.00022 -0.00510 -0.02238 -0.05713 0.07918 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -2.75341 0.00208 -0.00778 0.03628 0.03536 -2.71804 X2 0.01064 0.00162 0.00381 0.00540 0.00950 0.02014 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 2.49741 -0.00099 0.00963 -0.02556 -0.00865 2.48876 X3 0.22788 0.00041 0.01379 0.06616 0.06035 0.28822 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -0.99115 -0.00207 -0.01277 0.02575 0.01867 -0.97248 X4 -1.55047 -0.00181 -0.00215 -0.01520 -0.01271 -1.56318 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 3.29516 0.00098 -0.00387 -0.05791 -0.04538 3.24978 Item Value Threshold Converged? Maximum Force 0.002077 0.000450 NO RMS Force 0.001179 0.000300 NO Maximum Displacement 0.060347 0.001800 NO RMS Displacement 0.030126 0.001200 NO Predicted change in Energy=-2.984377D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Aug 7 01:17:50 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 0.041899 0.000000 -1.438327 2 9 0 0.010658 0.000000 1.316993 3 1 0 0.152521 0.000000 -0.514616 4 1 0 -0.827199 0.000000 1.719712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.755497 0.000000 3 H 0.930312 1.837095 0.000000 4 H 3.275445 0.929616 2.439687 0.000000 Interatomic angles: F1-H3-F2=168.7419 F1-F2-H4=116.321 F1-H3-H4=149.4941 H3-F2-H4=120.1003 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 0.035607 1.444478 0.000000 2 9 0 0.035607 -1.311019 0.000000 3 1 0 0.156696 0.522081 0.000000 4 1 0 -0.797630 -1.723211 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 754.1194913 6.6893872 6.6305710 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Sun Aug 7 01:17:50 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 30.0615125655 Hartrees. Leave Link 301 at Sun Aug 7 01:17:50 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 Sun Aug 7 01:17:50 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Aug 7 01:17:51 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 Sun Aug 7 01:17:51 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=-0.230114993749706D+03 DIIS: error= 4.33D-03 at cycle 1. T= 335. Gap= 0.776 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=4.61D-04 MaxDP=8.08D-03 Cycle 2 Pass 1 IDiag 1: E=-0.230115519208656D+03 Delta-E= -0.000525458950 DIIS: error= 9.16D-04 at cycle 2. Coeff: 0.220D+00-0.122D+01 RMSDP=1.66D-04 MaxDP=2.31D-03 Cycle 3 Pass 1 IDiag 1: E=-0.230115568903064D+03 Delta-E= -0.000049694408 DIIS: error= 2.17D-04 at cycle 3. Coeff:-0.609D-01 0.451D+00-0.139D+01 RMSDP=6.49D-05 MaxDP=1.16D-03 Cycle 4 Pass 1 IDiag 1: E=-0.230115573176331D+03 Delta-E= -0.000004273268 DIIS: error= 1.05D-04 at cycle 4. Coeff:-0.286D-01 0.188D+00-0.324D+00-0.835D+00 RMSDP=1.17D-05 MaxDP=2.02D-04 Cycle 5 Pass 1 IDiag 1: E=-0.230115573446795D+03 Delta-E= -0.000000270463 DIIS: error= 2.73D-05 at cycle 5. Coeff: 0.982D-02-0.722D-01 0.218D+00 0.135D-01-0.117D+01 RMSDP=4.51D-06 MaxDP=5.99D-05 Cycle 6 Pass 1 IDiag 1: E=-0.230115573484337D+03 Delta-E= -0.000000037542 DIIS: error= 3.75D-06 at cycle 6. Coeff: 0.991D-03-0.617D-02 0.711D-02 0.410D-01 0.476D-01-0.109D+01 RMSDP=7.20D-07 MaxDP=8.11D-06 Cycle 7 Pass 1 IDiag 1: E=-0.230115573485129D+03 Delta-E= -0.000000000792 DIIS: error= 9.72D-07 at cycle 7. Coeff:-0.268D-03 0.194D-02-0.571D-02-0.183D-02 0.276D-01 0.383D-01 Coeff:-0.106D+01 RMSDP=1.64D-07 MaxDP=2.92D-06 Cycle 8 Pass 1 IDiag 1: E=-0.230115573485149D+03 Delta-E= -0.000000000020 DIIS: error= 4.17D-07 at cycle 8. Coeff:-0.175D-03 0.118D-02-0.251D-02-0.411D-02 0.496D-02 0.105D+00 Coeff:-0.320D+00-0.784D+00 RMSDP=3.35D-08 MaxDP=5.50D-07 Cycle 9 Pass 1 IDiag 1: E=-0.230115573485152D+03 Delta-E= -0.000000000003 DIIS: error= 6.23D-08 at cycle 9. Coeff: 0.817D-04-0.557D-03 0.127D-02 0.169D-02-0.347D-02-0.433D-01 Coeff: 0.185D+00 0.299D+00-0.144D+01 RMSDP=1.59D-08 MaxDP=2.42D-07 Cycle 10 Pass 1 IDiag 1: E=-0.230115573485152D+03 Delta-E= 0.000000000000 DIIS: error= 1.02D-08 at cycle 10. Coeff:-0.133D-04 0.911D-04-0.213D-03-0.267D-03 0.678D-03 0.667D-02 Coeff:-0.336D-01-0.414D-01 0.369D+00-0.130D+01 RMSDP=2.94D-09 MaxDP=5.11D-08 SCF Done: E(RHF) = -200.054060920 A.U. after 10 cycles Convg = 0.2939D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993755071134D+02 PE=-5.394575250527D+02 EE= 1.099664444541D+02 Leave Link 502 at Sun Aug 7 01:17:51 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 Sun Aug 7 01:17:51 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 = 0.1222799326D-01 E2= -0.5231724107D-01 alpha-beta T2 = 0.6455362080D-01 E2= -0.2808000323D+00 beta-beta T2 = 0.1222799326D-01 E2= -0.5231724107D-01 The integrals were generated 1 times. ANorm= 0.1043556231D+01 E2 = -0.3854345145D+00 EUMP2 = -0.20043949543411D+03 Leave Link 906 at Sun Aug 7 01:17:53 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= 3.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Sun Aug 7 01:17:53 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 Sun Aug 7 01:17:53 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 Sun Aug 7 01:17:54 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 Sun Aug 7 01:17:54 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.23567848D-01-1.28936198D+00-1.38859589D-30 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000147591 0.000000000 -0.002219127 2 9 0.000073061 0.000000000 0.000645876 3 1 0.000054483 0.000000000 0.001737664 4 1 0.000020047 0.000000000 -0.000164413 ------------------------------------------------------------------- Cartesian Forces: Max 0.002219127 RMS 0.000837590 Leave Link 716 at Sun Aug 7 01:17:54 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 1 4 3 5 6 Trust test= 4.71D-01 RLast= 1.13D-01 DXMaxT set to 1.50D-01 The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.01018 Y1 0.00000 0.00000 Z1 0.07318 0.00000 0.63831 X2 0.01530 0.00000 0.02020 0.52216 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -0.00673 0.00000 -0.01963 -0.23355 0.00000 X3 -0.01577 0.00000 -0.08067 -0.00360 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -0.07336 0.00000 -0.62501 0.00595 0.00000 X4 -0.01536 0.00000 -0.01607 -0.52771 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.00272 0.00000 -0.01228 0.25706 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.12796 X3 -0.00698 0.02042 Y3 0.00000 0.00000 0.00000 Z3 -0.00787 0.07964 0.00000 0.61688 X4 0.23465 0.00022 0.00000 -0.01044 0.53161 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -0.13068 0.00832 0.00000 0.02625 -0.26046 Y4 Z4 Y4 0.00000 Z4 0.00000 0.14206 Eigenvalues --- 0.00000 0.00554 0.01003 0.03315 1.05345 Eigenvalues --- 1.17083 RFO step: Lambda=-1.33275986D-05. Quartic linear search produced a step of -0.39439. TrRot= 0.005936 0.000000 -0.003488 0.000000 0.000180 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.09823 -0.00015 0.01502 -0.00151 0.01895 0.11718 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -2.72873 -0.00222 -0.00973 -0.01533 -0.02857 -2.75730 X2 0.03920 0.00007 -0.01126 -0.00147 -0.00634 0.03285 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 2.47807 0.00065 0.00763 0.01689 0.02102 2.49909 X3 0.30728 0.00005 -0.03132 0.01375 -0.01181 0.29547 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -0.98317 0.00174 -0.00315 -0.01750 -0.02419 -1.00735 X4 -1.54412 0.00002 -0.00250 -0.00482 -0.00080 -1.54493 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 3.23910 -0.00016 0.02211 0.01284 0.03174 3.27084 Item Value Threshold Converged? Maximum Force 0.002219 0.000450 NO RMS Force 0.000838 0.000300 NO Maximum Displacement 0.031738 0.001800 NO RMS Displacement 0.016808 0.001200 NO Predicted change in Energy=-1.454174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Aug 7 01:17:54 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 0.062011 0.000000 -1.459102 2 9 0 0.017384 0.000000 1.322462 3 1 0 0.156358 0.000000 -0.533069 4 1 0 -0.817540 0.000000 1.730853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.781922 0.000000 3 H 0.930827 1.860728 0.000000 4 H 3.308990 0.929452 2.464511 0.000000 Interatomic angles: F1-H3-F2=169.8993 F1-F2-H4=116.984 F1-H3-H4=150.9061 H3-F2-H4=120.3481 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 0.035954 1.458267 0.000000 2 9 0 0.035954 -1.323654 0.000000 3 1 0 0.145144 0.533867 0.000000 4 1 0 -0.792312 -1.745386 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 766.6319015 6.5607082 6.5050391 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Sun Aug 7 01:17:54 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 29.8619735708 Hartrees. Leave Link 301 at Sun Aug 7 01:17:54 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 Sun Aug 7 01:17:55 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Aug 7 01:17:55 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 Sun Aug 7 01:17:55 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=-0.229915999801270D+03 DIIS: error= 1.02D-03 at cycle 1. RMSDP=1.32D-04 MaxDP=1.90D-03 Cycle 2 Pass 1 IDiag 1: E=-0.229916041160024D+03 Delta-E= -0.000041358754 DIIS: error= 2.21D-04 at cycle 2. Coeff: 0.203D+00-0.120D+01 RMSDP=4.56D-05 MaxDP=5.76D-04 Cycle 3 Pass 1 IDiag 1: E=-0.229916044949905D+03 Delta-E= -0.000003789881 DIIS: error= 6.70D-05 at cycle 3. Coeff: 0.864D-02 0.689D-01-0.108D+01 RMSDP=1.46D-05 MaxDP=2.23D-04 Cycle 4 Pass 1 IDiag 1: E=-0.229916045277236D+03 Delta-E= -0.000000327331 DIIS: error= 4.50D-05 at cycle 4. Coeff:-0.320D-01 0.227D+00-0.255D+00-0.940D+00 RMSDP=6.80D-06 MaxDP=1.08D-04 Cycle 5 Pass 1 IDiag 1: E=-0.229916045341279D+03 Delta-E= -0.000000064043 DIIS: error= 7.99D-06 at cycle 5. Coeff: 0.484D-02-0.437D-01 0.121D+00 0.156D+00-0.124D+01 RMSDP=1.47D-06 MaxDP=1.97D-05 Cycle 6 Pass 1 IDiag 1: E=-0.229916045345055D+03 Delta-E= -0.000000003776 DIIS: error= 1.54D-06 at cycle 6. Coeff: 0.117D-02-0.695D-02-0.259D-03 0.319D-01 0.164D+00-0.119D+01 RMSDP=2.76D-07 MaxDP=2.90D-06 Cycle 7 Pass 1 IDiag 1: E=-0.229916045345185D+03 Delta-E= -0.000000000130 DIIS: error= 2.91D-07 at cycle 7. Coeff:-0.120D-03 0.106D-02-0.279D-02-0.403D-02 0.265D-01 0.807D-02 Coeff:-0.103D+01 RMSDP=4.26D-08 MaxDP=6.04D-07 Cycle 8 Pass 1 IDiag 1: E=-0.229916045345187D+03 Delta-E= -0.000000000002 DIIS: error= 1.47D-07 at cycle 8. Coeff:-0.157D-03 0.103D-02-0.784D-03-0.456D-02-0.101D-01 0.130D+00 Coeff:-0.293D+00-0.822D+00 RMSDP=1.13D-08 MaxDP=1.65D-07 Cycle 9 Pass 1 IDiag 1: E=-0.229916045345187D+03 Delta-E= 0.000000000000 DIIS: error= 3.22D-08 at cycle 9. Coeff: 0.491D-04-0.335D-03 0.362D-03 0.145D-02 0.129D-02-0.367D-01 Coeff: 0.144D+00 0.228D+00-0.134D+01 RMSDP=4.93D-09 MaxDP=6.36D-08 SCF Done: E(RHF) = -200.054071774 A.U. after 9 cycles Convg = 0.4928D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993719682118D+02 PE=-5.390588203782D+02 EE= 1.097708068211D+02 Leave Link 502 at Sun Aug 7 01:17:56 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 Sun Aug 7 01:17:56 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 = 0.1222912719D-01 E2= -0.5230529133D-01 alpha-beta T2 = 0.6458984491D-01 E2= -0.2808241148D+00 beta-beta T2 = 0.1222912719D-01 E2= -0.5230529133D-01 The integrals were generated 1 times. ANorm= 0.1043574674D+01 E2 = -0.3854346975D+00 EUMP2 = -0.20043950647187D+03 Leave Link 906 at Sun Aug 7 01:17:57 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= 2.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Sun Aug 7 01:17:57 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 Sun Aug 7 01:17:58 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 Sun Aug 7 01:17:58 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 Sun Aug 7 01:17:59 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.28371983D-01-1.29442193D+00-1.17301383D-31 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000151025 0.000000000 -0.001132059 2 9 0.000064005 0.000000000 0.000003175 3 1 0.000125527 0.000000000 0.001195710 4 1 -0.000038507 0.000000000 -0.000066826 ------------------------------------------------------------------- Cartesian Forces: Max 0.001195710 RMS 0.000479574 Leave Link 716 at Sun Aug 7 01:17:59 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 1 4 3 5 6 7 Trust test= 7.59D-01 RLast= 5.94D-02 DXMaxT set to 1.78D-01 The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.00992 Y1 0.00000 0.00000 Z1 0.07157 0.00000 0.63261 X2 0.01618 0.00000 0.02261 0.52008 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -0.00661 0.00000 -0.01788 -0.23469 0.00000 X3 -0.01560 0.00000 -0.07575 -0.00240 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -0.07220 0.00000 -0.62482 0.00464 0.00000 X4 -0.01627 0.00000 -0.01963 -0.52513 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.00287 0.00000 -0.00875 0.25858 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.13015 X3 -0.00840 0.01929 Y3 0.00000 0.00000 0.00000 Z3 -0.00927 0.07278 0.00000 0.62054 X4 0.23602 -0.00180 0.00000 -0.00922 0.52809 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -0.13262 0.00894 0.00000 0.02089 -0.26217 Y4 Z4 Y4 0.00000 Z4 0.00000 0.14352 Eigenvalues --- 0.00000 0.00537 0.01166 0.03144 1.04803 Eigenvalues --- 1.17221 RFO step: Lambda=-4.12464142D-06. Quartic linear search produced a step of -0.11899. TrRot= -0.001032 0.000000 0.001413 0.000000 0.000835 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.11214 -0.00015 -0.00165 -0.00232 -0.00730 0.10484 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -2.75428 -0.00113 0.00304 0.00264 0.00701 -2.74727 X2 0.02781 0.00006 0.00135 0.00230 0.00471 0.03252 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 2.50211 0.00000 -0.00286 -0.00007 -0.00155 2.50057 X3 0.29043 0.00013 0.00200 0.00370 0.00384 0.29427 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -1.00433 0.00120 0.00252 0.00433 0.00801 -0.99632 X4 -1.54997 -0.00004 0.00070 -0.00363 -0.00125 -1.55122 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 3.27386 -0.00007 -0.00414 -0.01205 -0.01347 3.26038 Item Value Threshold Converged? Maximum Force 0.001196 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.013474 0.001800 NO RMS Displacement 0.005694 0.001200 NO Predicted change in Energy=-2.131440D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Aug 7 01:17:59 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 0.055478 0.000000 -1.453795 2 9 0 0.017207 0.000000 1.323243 3 1 0 0.155722 0.000000 -0.527230 4 1 0 -0.820868 0.000000 1.725321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.777302 0.000000 3 H 0.931973 1.855650 0.000000 4 H 3.297690 0.929535 2.455140 0.000000 Interatomic angles: F1-H3-F2=169.5444 F1-F2-H4=116.4195 F1-H3-H4=150.3862 H3-F2-H4=119.9108 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 0.035973 1.455585 0.000000 2 9 0 0.035973 -1.321717 0.000000 3 1 0 0.148975 0.530489 0.000000 4 1 0 -0.796482 -1.735305 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 757.7651749 6.5850040 6.5282731 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Sun Aug 7 01:17:59 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 29.8936098656 Hartrees. Leave Link 301 at Sun Aug 7 01:17:59 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 Sun Aug 7 01:17:59 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Aug 7 01:18:00 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 Sun Aug 7 01:18:00 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=-0.229947591444051D+03 DIIS: error= 6.08D-04 at cycle 1. RMSDP=7.18D-05 MaxDP=1.31D-03 Cycle 2 Pass 1 IDiag 1: E=-0.229947605572555D+03 Delta-E= -0.000014128504 DIIS: error= 1.64D-04 at cycle 2. Coeff: 0.211D+00-0.121D+01 RMSDP=2.52D-05 MaxDP=3.34D-04 Cycle 3 Pass 1 IDiag 1: E=-0.229947606863682D+03 Delta-E= -0.000001291128 DIIS: error= 3.63D-05 at cycle 3. Coeff:-0.251D-02 0.124D+00-0.112D+01 RMSDP=8.51D-06 MaxDP=1.47D-04 Cycle 4 Pass 1 IDiag 1: E=-0.229947606973217D+03 Delta-E= -0.000000109535 DIIS: error= 2.26D-05 at cycle 4. Coeff:-0.364D-01 0.243D+00-0.304D+00-0.903D+00 RMSDP=3.74D-06 MaxDP=6.44D-05 Cycle 5 Pass 1 IDiag 1: E=-0.229947606993803D+03 Delta-E= -0.000000020586 DIIS: error= 5.04D-06 at cycle 5. Coeff: 0.104D-01-0.771D-01 0.170D+00 0.247D+00-0.135D+01 RMSDP=9.55D-07 MaxDP=1.49D-05 Cycle 6 Pass 1 IDiag 1: E=-0.229947606995178D+03 Delta-E= -0.000000001375 DIIS: error= 9.61D-07 at cycle 6. Coeff: 0.786D-03-0.474D-02 0.122D-02 0.205D-01 0.922D-01-0.111D+01 RMSDP=1.17D-07 MaxDP=1.71D-06 Cycle 7 Pass 1 IDiag 1: E=-0.229947606995200D+03 Delta-E= -0.000000000022 DIIS: error= 2.28D-07 at cycle 7. Coeff:-0.190D-03 0.157D-02-0.504D-02-0.420D-02 0.558D-01-0.182D+00 Coeff:-0.866D+00 RMSDP=2.20D-08 MaxDP=2.82D-07 Cycle 8 Pass 1 IDiag 1: E=-0.229947606995201D+03 Delta-E= -0.000000000001 DIIS: error= 7.52D-08 at cycle 8. Coeff:-0.123D-03 0.825D-03-0.109D-02-0.316D-02-0.107D-02 0.990D-01 Coeff:-0.159D+00-0.936D+00 RMSDP=8.17D-09 MaxDP=1.16D-07 SCF Done: E(RHF) = -200.053997130 A.U. after 8 cycles Convg = 0.8168D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993700215601D+02 PE=-5.391202026021D+02 EE= 1.098025740468D+02 Leave Link 502 at Sun Aug 7 01:18:00 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 Sun Aug 7 01:18:00 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 = 0.1223454270D-01 E2= -0.5231808025D-01 alpha-beta T2 = 0.6461746435D-01 E2= -0.2808757823D+00 beta-beta T2 = 0.1223454270D-01 E2= -0.5231808025D-01 The integrals were generated 1 times. ANorm= 0.1043593096D+01 E2 = -0.3855119428D+00 EUMP2 = -0.20043950907239D+03 Leave Link 906 at Sun Aug 7 01:18:01 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= 3.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Sun Aug 7 01:18:02 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 Sun Aug 7 01:18:02 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 Sun Aug 7 01:18:02 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 Sun Aug 7 01:18:03 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.28953203D-01-1.28923376D+00 5.17556990D-32 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000012920 0.000000000 0.000027276 2 9 0.000000410 0.000000000 0.000084415 3 1 -0.000004761 0.000000000 -0.000044055 4 1 0.000017271 0.000000000 -0.000067636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084415 RMS 0.000035206 Leave Link 716 at Sun Aug 7 01:18:03 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 1 4 3 5 6 7 8 Trust test= 1.22D+00 RLast= 2.03D-02 DXMaxT set to 1.78D-01 The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.00970 Y1 0.00000 0.00000 Z1 0.07118 0.00000 0.62832 X2 0.01603 0.00000 0.02509 0.52017 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -0.00549 0.00000 -0.01785 -0.23705 0.00000 X3 -0.01556 0.00000 -0.07695 -0.00140 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -0.07230 0.00000 -0.62188 0.00438 0.00000 X4 -0.01638 0.00000 -0.02401 -0.52376 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.00230 0.00000 -0.00531 0.25731 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.13370 X3 -0.01041 0.01877 Y3 0.00000 0.00000 0.00000 Z3 -0.01210 0.07465 0.00000 0.61973 X4 0.23740 -0.00303 0.00000 -0.00728 0.52529 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -0.13276 0.00995 0.00000 0.01984 -0.26047 Y4 Z4 Y4 0.00000 Z4 0.00000 0.14071 Eigenvalues --- 0.00000 0.00372 0.01108 0.03279 1.04060 Eigenvalues --- 1.17120 RFO step: Lambda=-5.72204590D-07. Quartic linear search produced a step of 0.17025. TrRot= -0.000788 0.000000 0.001256 0.000000 0.000509 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.10588 -0.00001 -0.00107 -0.00169 -0.00494 0.10094 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -2.74946 0.00003 0.00082 0.00022 0.00225 -2.74721 X2 0.03355 0.00000 0.00098 0.00097 0.00243 0.03599 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 2.49838 0.00008 -0.00063 0.00183 0.00243 2.50081 X3 0.29531 0.00000 0.00083 0.00465 0.00418 0.29949 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -0.99850 -0.00004 0.00099 -0.00077 0.00132 -0.99718 X4 -1.55018 0.00002 -0.00004 -0.00251 -0.00168 -1.55186 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 3.25820 -0.00007 -0.00267 -0.00538 -0.00600 3.25220 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.006000 0.001800 NO RMS Displacement 0.002877 0.001200 NO Predicted change in Energy=-2.810821D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Aug 7 01:18:03 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 0.053413 0.000000 -1.453761 2 9 0 0.019045 0.000000 1.323372 3 1 0 0.158485 0.000000 -0.527686 4 1 0 -0.821208 0.000000 1.720990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.777346 0.000000 3 H 0.932017 1.856303 0.000000 4 H 3.293024 0.929583 2.452823 0.000000 Interatomic angles: F1-H3-F2=169.2189 F1-F2-H4=116.0331 F1-H3-H4=149.9853 H3-F2-H4=119.6321 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 0.035937 1.455308 0.000000 2 9 0 0.035937 -1.322039 0.000000 3 1 0 0.152461 0.530603 0.000000 4 1 0 -0.799331 -1.730024 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 751.6028431 6.5864652 6.5292479 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Sun Aug 7 01:18:03 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 29.8942072739 Hartrees. Leave Link 301 at Sun Aug 7 01:18:03 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 Sun Aug 7 01:18:04 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Aug 7 01:18:04 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 Sun Aug 7 01:18:04 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=-0.229948191362211D+03 DIIS: error= 4.11D-04 at cycle 1. RMSDP=5.09D-05 MaxDP=8.92D-04 Cycle 2 Pass 1 IDiag 1: E=-0.229948198418794D+03 Delta-E= -0.000007056583 DIIS: error= 1.13D-04 at cycle 2. Coeff: 0.222D+00-0.122D+01 RMSDP=1.84D-05 MaxDP=2.29D-04 Cycle 3 Pass 1 IDiag 1: E=-0.229948199079001D+03 Delta-E= -0.000000660207 DIIS: error= 2.41D-05 at cycle 3. Coeff:-0.907D-01 0.608D+00-0.152D+01 RMSDP=7.94D-06 MaxDP=1.32D-04 Cycle 4 Pass 1 IDiag 1: E=-0.229948199138382D+03 Delta-E= -0.000000059381 DIIS: error= 5.86D-06 at cycle 4. Coeff: 0.311D-01-0.216D+00 0.651D+00-0.147D+01 RMSDP=1.28D-06 MaxDP=2.01D-05 Cycle 5 Pass 1 IDiag 1: E=-0.229948199140468D+03 Delta-E= -0.000000002086 DIIS: error= 1.90D-06 at cycle 5. Coeff: 0.109D-01-0.750D-01 0.212D+00-0.338D+00-0.810D+00 RMSDP=1.18D-07 MaxDP=2.28D-06 Cycle 6 Pass 1 IDiag 1: E=-0.229948199140508D+03 Delta-E= -0.000000000040 DIIS: error= 4.27D-07 at cycle 6. Coeff:-0.224D-02 0.156D-01-0.488D-01 0.125D+00-0.906D-01-0.999D+00 RMSDP=5.93D-08 MaxDP=6.74D-07 Cycle 7 Pass 1 IDiag 1: E=-0.229948199140511D+03 Delta-E= -0.000000000003 DIIS: error= 4.05D-08 at cycle 7. Coeff:-0.283D-03 0.195D-02-0.535D-02 0.599D-02 0.353D-01 0.459D-01 Coeff:-0.108D+01 RMSDP=9.73D-09 MaxDP=1.38D-07 SCF Done: E(RHF) = -200.053991867 A.U. after 7 cycles Convg = 0.9732D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993697927466D+02 PE=-5.391209294754D+02 EE= 1.098029375883D+02 Leave Link 502 at Sun Aug 7 01:18:04 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 Sun Aug 7 01:18:04 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 = 0.1223492558D-01 E2= -0.5231862582D-01 alpha-beta T2 = 0.6462068504D-01 E2= -0.2808804287D+00 beta-beta T2 = 0.1223492558D-01 E2= -0.5231862582D-01 The integrals were generated 1 times. ANorm= 0.1043595006D+01 E2 = -0.3855176803D+00 EUMP2 = -0.20043950954696D+03 Leave Link 906 at Sun Aug 7 01:18:06 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= 3.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Sun Aug 7 01:18:06 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 Sun Aug 7 01:18:07 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 Sun Aug 7 01:18:07 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 Sun Aug 7 01:18:07 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.28426960D-01-1.28380688D+00-3.48192300D-33 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000006188 0.000000000 0.000070228 2 9 -0.000047847 0.000000000 0.000079714 3 1 -0.000023025 0.000000000 -0.000078866 4 1 0.000064683 0.000000000 -0.000071076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079714 RMS 0.000049665 Leave Link 716 at Sun Aug 7 01:18:07 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 1 4 3 5 6 7 8 9 Trust test= 1.69D+00 RLast= 1.08D-02 DXMaxT set to 1.78D-01 The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.01004 Y1 0.00000 0.00000 Z1 0.07171 0.00000 0.62552 X2 0.01367 0.00000 0.02492 0.52393 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -0.00328 0.00000 -0.01674 -0.23807 0.00000 X3 -0.01628 0.00000 -0.07991 0.00213 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -0.07299 0.00000 -0.61889 0.00286 0.00000 X4 -0.01451 0.00000 -0.02618 -0.52537 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.00102 0.00000 -0.00268 0.25366 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.13226 X3 -0.01355 0.01973 Y3 0.00000 0.00000 0.00000 Z3 -0.01201 0.07786 0.00000 0.61703 X4 0.23733 -0.00618 0.00000 -0.00391 0.52482 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -0.12851 0.01167 0.00000 0.01647 -0.25598 Y4 Z4 Y4 0.00000 Z4 0.00000 0.13348 Eigenvalues --- 0.00000 0.00224 0.01037 0.03172 1.03142 Eigenvalues --- 1.17002 RFO step: Lambda=-1.19209290D-07. Quartic linear search produced a step of 1.09035. TrRot= -0.000729 0.000000 0.002064 0.000000 -0.000092 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.10194 0.00001 -0.00429 0.00047 -0.00430 0.09764 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -2.74908 0.00007 0.00041 0.00012 0.00260 -2.74648 X2 0.03699 -0.00005 0.00375 0.00016 0.00295 0.03994 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 2.49894 0.00008 0.00061 -0.00012 0.00256 2.50150 X3 0.30050 -0.00002 0.00566 -0.00221 0.00281 0.30331 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -0.99905 -0.00008 -0.00060 0.00027 0.00176 -0.99729 X4 -1.55086 0.00006 -0.00074 0.00030 -0.00146 -1.55232 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 3.25033 -0.00007 -0.00858 -0.00026 -0.00692 3.24341 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.006920 0.001800 NO RMS Displacement 0.002908 0.001200 NO Predicted change in Energy=-2.333702D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Aug 7 01:18:08 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 0.051669 0.000000 -1.453375 2 9 0 0.021137 0.000000 1.323736 3 1 0 0.160502 0.000000 -0.527744 4 1 0 -0.821452 0.000000 1.716338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.777279 0.000000 3 H 0.932007 1.856718 0.000000 4 H 3.287769 0.929566 2.449518 0.000000 Interatomic angles: F1-H3-F2=168.9894 F1-F2-H4=115.6129 F1-H3-H4=149.6611 H3-F2-H4=119.2877 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 0.035961 1.454951 0.000000 2 9 0 0.035961 -1.322329 0.000000 3 1 0 0.154963 0.530572 0.000000 4 1 0 -0.802261 -1.724170 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 745.5233416 6.5886195 6.5309022 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Sun Aug 7 01:18:08 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 29.8967552540 Hartrees. Leave Link 301 at Sun Aug 7 01:18:08 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 Sun Aug 7 01:18:08 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Aug 7 01:18:09 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 Sun Aug 7 01:18:09 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=-0.229950738988965D+03 DIIS: error= 4.41D-04 at cycle 1. RMSDP=5.05D-05 MaxDP=9.64D-04 Cycle 2 Pass 1 IDiag 1: E=-0.229950746134220D+03 Delta-E= -0.000007145255 DIIS: error= 1.23D-04 at cycle 2. Coeff: 0.222D+00-0.122D+01 RMSDP=1.82D-05 MaxDP=2.48D-04 Cycle 3 Pass 1 IDiag 1: E=-0.229950746803507D+03 Delta-E= -0.000000669287 DIIS: error= 2.62D-05 at cycle 3. Coeff:-0.919D-01 0.616D+00-0.152D+01 RMSDP=7.98D-06 MaxDP=1.44D-04 Cycle 4 Pass 1 IDiag 1: E=-0.229950746864743D+03 Delta-E= -0.000000061236 DIIS: error= 5.74D-06 at cycle 4. Coeff: 0.339D-01-0.235D+00 0.691D+00-0.149D+01 RMSDP=1.31D-06 MaxDP=2.22D-05 Cycle 5 Pass 1 IDiag 1: E=-0.229950746866877D+03 Delta-E= -0.000000002134 DIIS: error= 1.31D-06 at cycle 5. Coeff: 0.107D-01-0.733D-01 0.206D+00-0.333D+00-0.809D+00 RMSDP=1.07D-07 MaxDP=1.68D-06 Cycle 6 Pass 1 IDiag 1: E=-0.229950746866909D+03 Delta-E= -0.000000000032 DIIS: error= 3.13D-07 at cycle 6. Coeff:-0.296D-02 0.206D-01-0.619D-01 0.145D+00-0.890D-01-0.101D+01 RMSDP=5.77D-08 MaxDP=6.80D-07 Cycle 7 Pass 1 IDiag 1: E=-0.229950746866912D+03 Delta-E= -0.000000000003 DIIS: error= 3.13D-08 at cycle 7. Coeff:-0.236D-03 0.162D-02-0.450D-02 0.551D-02 0.298D-01 0.275D-01 Coeff:-0.106D+01 RMSDP=7.80D-09 MaxDP=1.12D-07 SCF Done: E(RHF) = -200.053991613 A.U. after 7 cycles Convg = 0.7800D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993698263743D+02 PE=-5.391253324249D+02 EE= 1.098047591836D+02 Leave Link 502 at Sun Aug 7 01:18:09 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 Sun Aug 7 01:18:09 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 = 0.1223488234D-01 E2= -0.5231855691D-01 alpha-beta T2 = 0.6462101497D-01 E2= -0.2808810621D+00 beta-beta T2 = 0.1223488234D-01 E2= -0.5231855691D-01 The integrals were generated 1 times. ANorm= 0.1043595122D+01 E2 = -0.3855181759D+00 EUMP2 = -0.20043950978881D+03 Leave Link 906 at Sun Aug 7 01:18:10 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= 2.58D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Sun Aug 7 01:18:11 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 Sun Aug 7 01:18:11 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 Sun Aug 7 01:18:11 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 Sun Aug 7 01:18:12 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.28865615D-01-1.27807818D+00 5.29194172D-32 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000006499 0.000000000 0.000049752 2 9 -0.000043283 0.000000000 0.000030292 3 1 -0.000010184 0.000000000 -0.000050639 4 1 0.000046968 0.000000000 -0.000029405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050639 RMS 0.000030341 Leave Link 716 at Sun Aug 7 01:18:12 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 1 4 3 5 6 7 8 9 10 Trust test= 1.04D+00 RLast= 1.09D-02 DXMaxT set to 1.78D-01 The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.01080 Y1 0.00000 0.00000 Z1 0.07333 0.00000 0.62558 X2 0.01116 0.00000 0.02223 0.52819 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -0.00183 0.00000 -0.01605 -0.23716 0.00000 X3 -0.01726 0.00000 -0.08340 0.00409 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -0.07410 0.00000 -0.61627 0.00114 0.00000 X4 -0.01244 0.00000 -0.02571 -0.52837 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.00051 0.00000 0.00030 0.24951 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.12811 X3 -0.01445 0.02099 Y3 0.00000 0.00000 0.00000 Z3 -0.00951 0.08101 0.00000 0.61209 X4 0.23617 -0.00782 0.00000 -0.00041 0.52658 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -0.12318 0.01157 0.00000 0.01113 -0.25165 Y4 Z4 Y4 0.00000 Z4 0.00000 0.12681 Eigenvalues --- 0.00000 0.00184 0.00995 0.02954 1.02325 Eigenvalues --- 1.16921 RFO step: Lambda=-1.19209290D-08. Quartic linear search produced a step of 0.19145. TrRot= -0.000068 0.000000 0.000373 0.000000 -0.000029 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.09818 0.00001 -0.00072 0.00009 -0.00062 0.09756 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -2.74854 0.00005 0.00010 -0.00001 0.00047 -2.74808 X2 0.04048 -0.00004 0.00067 -0.00005 0.00047 0.04096 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 2.49943 0.00003 0.00009 -0.00005 0.00042 2.49985 X3 0.30384 -0.00001 0.00064 -0.00028 0.00032 0.30417 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -0.99936 -0.00005 -0.00006 -0.00004 0.00028 -0.99907 X4 -1.55178 0.00005 -0.00018 0.00016 -0.00018 -1.55196 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 3.24135 -0.00003 -0.00172 0.00022 -0.00117 3.24018 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001169 0.001800 YES RMS Displacement 0.000464 0.001200 YES Predicted change in Energy=-9.575571D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Aug 7 01:18:12 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 0.051954 0.000000 -1.454467 2 9 0 0.021421 0.000000 1.322644 3 1 0 0.160787 0.000000 -0.528836 4 1 0 -0.821168 0.000000 1.715246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.777279 0.000000 3 H 0.932007 1.856718 0.000000 4 H 3.287769 0.929566 2.449518 0.000000 Interatomic angles: F1-H3-F2=168.9894 F1-F2-H4=115.6129 F1-H3-H4=149.6611 H3-F2-H4=119.2877 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 0.035961 1.454951 0.000000 2 9 0 0.035961 -1.322329 0.000000 3 1 0 0.154963 0.530572 0.000000 4 1 0 -0.802261 -1.724170 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 745.5233416 6.5886195 6.5309022 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Sun Aug 7 01:18:12 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 -- -26.35963 -26.28765 -1.64851 -1.57645 -0.81690 Alpha occ. eigenvalues -- -0.74930 -0.69555 -0.68833 -0.62537 -0.62529 Alpha virt. eigenvalues -- 0.15081 0.22874 0.26741 0.26958 0.32062 Alpha virt. eigenvalues -- 0.32516 0.36032 0.38635 0.44373 0.49140 Alpha virt. eigenvalues -- 1.13900 1.35556 1.72205 1.73033 1.75110 Alpha virt. eigenvalues -- 1.77765 1.78129 1.81869 1.84989 1.85830 Alpha virt. eigenvalues -- 1.92239 1.93016 1.95251 2.02549 2.09378 Alpha virt. eigenvalues -- 2.15717 2.15718 2.23304 2.83649 2.92866 Alpha virt. eigenvalues -- 2.96977 3.02089 3.04380 3.08642 3.95532 Alpha virt. eigenvalues -- 4.19577 4.92812 4.96683 Condensed to atoms (all electrons): 1 2 3 4 1 F 9.233691 -0.005178 0.242411 0.000304 2 F -0.005178 9.192790 0.004629 0.251623 3 H 0.242411 0.004629 0.288333 -0.001362 4 H 0.000304 0.251623 -0.001362 0.300331 Total atomic charges: 1 1 F -0.471229 2 F -0.443863 3 H 0.465988 4 H 0.449104 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 F -0.005240 2 F 0.005240 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 162.6203 Charge= 0.0000 electrons Dipole moment (Debye): X= -1.66268557 Y= -3.35439697 Z= 0.00000000 Tot= 3.74386196 Quadrupole moment (Debye-Ang): XX= -9.31918853 YY= -11.92569722 ZZ= -11.43748707 XY= 3.60419554 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= -1.94072477 YYY= -13.71510309 ZZZ= 0.00000000 XYY= -6.89784788 XXY= -3.88591849 XXZ= 0.00000000 XZZ= -0.17452681 YZZ= -0.48496327 YYZ= 0.00000000 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -6.91150854 YYYY= -125.75131704 ZZZZ= -7.49148865 XXXY= 1.19360356 XXXZ= 0.00000000 YYYX= 9.62127185 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -18.52479672 XXZZ= -2.62600648 YYZZ= -24.24843600 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= -0.45656987 N-N= 2.989675525403D+01 E-N=-5.391253323329D+02 KE= 1.993698263743D+02 Symmetry A' KE= 1.868635797701D+02 Symmetry A" KE= 1.250624660426D+01 Leave Link 601 at Sun Aug 7 01:18:12 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l9999.exe) 1\1\GINC-\FOpt\RMP2-FC\6-31+G(d,p)\F2H2\USER\07-Aug-2005\0\\#P MP2/6-31+G(D,P) OPT=CARTESIAN UNITS=AU\\(HF)2 MP2/6-31+G(d,p) Opt\\0, 1\F,0.0519541818,0.,-1.4544672953\F,0.0214214487,0.,1.3226439748\H,0.1 607870674,0.,-0.5288361745\H,-0.8211677425,0.,1.7152460594\\Version=x8 6-Linux-G98RevA.7\State=1-A'\HF=-200.0539916\MP2=-200.4395098\RMSD=7.8 00e-09\RMSF=3.034e-05\Dipole=-0.6428785,0.,1.2710873\PG=CS [SG(F2H2)]\ \@ HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 0 minutes 46.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 98. 35.279u 10.857s 0:46.18 99.8% 0+0k 0+0io 48603pf+0w Files used were: ¹ç·× 0