Entering Gaussian System, Link 0=/u1/pgm/g98/g98 Initial command: /u1/pgm/g98/l1.exe /work1/user/g98scratch/hf2_opt_ccsdt/Gau-13157.inp -scrdir=/work1/user/g98scratch/hf2_opt_ccsdt/ Entering Link 1 = /u1/pgm/g98/l1.exe PID= 13158. 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 27-Jul-2005 ********************************************* %mem = 20000000 ------------------------------- #p CCSD(T)/cc-pVDZ opt units=au ------------------------------- 1/20=1,29=20000,38=1/1,14; 2/17=6,18=5/2; 3/5=16,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4/2; 8/6=7,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=2,8=2,9=2,10=2/1; 1//14(1); 99//99; 2//2; 3/5=16,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4/2; 8/6=7,9=120000,10=1/1,4; 9/5=7,14=2/13; 1//14(-6); 2//2; 6/7=2,8=2,9=2,10=2/1; 99//99; Leave Link 1 at Wed Jul 27 18:41:32 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) ------------------------- (HF)2 CCSD(T)/cc-pVDZ 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 Wed Jul 27 18:41:32 2005, MaxMem= 20000000 cpu: 0.1 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH INITIALIZATION PASS ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 2.738 estimate D2E/DX2 ! ! r2 0.9261 estimate D2E/DX2 ! ! r3 0.9229 estimate D2E/DX2 ! ! a1 7.3 estimate D2E/DX2 ! ! a2 112. estimate D2E/DX2 ! ------------------------------------------------------------------------ *************************************************** ** O P T I M I Z A T I O N P A R A M E T E R S ** ** MAXIMUM NO. OF ITERATIONS : 25 ** ** MAXIMUM ALLOWED STEP LENGTH : 0.300000 ** *************************************************** NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:41:32 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 Wed Jul 27 18:41:32 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.2819456769 Hartrees. Leave Link 301 at Wed Jul 27 18:41:32 2005, MaxMem= 20000000 cpu: 0.1 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:41:33 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:41:33 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") Leave Link 401 at Wed Jul 27 18:41:34 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.229794014848709D+03 DIIS: error= 2.48D-01 at cycle 1. T= 2762. Gap= 0.619 NK=0 IS= 1 IE= 38 NO(<0.9)= 0 NV(>0.1)= 0 10.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.59D-02 MaxDP=2.02D-01 Cycle 2 Pass 1 IDiag 1: E=-0.230231747385923D+03 Delta-E= -0.437732537214 DIIS: error= 7.41D-02 at cycle 2. Coeff:-0.168D+00-0.832D+00 T= 2603. Gap= 0.843 NK=0 IS= 1 IE= 38 NO(<0.9)= 0 NV(>0.1)= 0 10.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=6.76D-03 MaxDP=7.72D-02 Cycle 3 Pass 1 IDiag 1: E=-0.230318718868810D+03 Delta-E= -0.086971482887 DIIS: error= 2.54D-02 at cycle 3. Coeff: 0.191D-01-0.199D+00-0.820D+00 T= 2306. Gap= 0.770 NK=0 IS= 1 IE= 38 NO(<0.9)= 0 NV(>0.1)= 0 10.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.70D-03 MaxDP=2.21D-02 Cycle 4 Pass 1 IDiag 1: E=-0.230328868867894D+03 Delta-E= -0.010149999083 DIIS: error= 3.80D-03 at cycle 4. Coeff:-0.444D-02 0.101D+00 0.372D+00-0.147D+01 T= 1578. Gap= 0.755 NK=0 IS= 1 IE= 38 NO(<0.9)= 0 NV(>0.1)= 0 10.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=7.59D-04 MaxDP=7.57D-03 Cycle 5 Pass 1 IDiag 1: E=-0.230329699028923D+03 Delta-E= -0.000830161029 DIIS: error= 6.84D-04 at cycle 5. Coeff:-0.664D-03-0.198D-03 0.123D-01 0.819D-01-0.109D+01 RMSDP=9.56D-05 MaxDP=1.29D-03 Cycle 6 Pass 1 IDiag 1: E=-0.230329713234559D+03 Delta-E= -0.000014205636 DIIS: error= 2.26D-04 at cycle 6. Coeff: 0.105D-03-0.540D-02-0.155D-01 0.910D-01-0.224D+00-0.846D+00 RMSDP=1.70D-05 MaxDP=2.45D-04 Cycle 7 Pass 1 IDiag 1: E=-0.230329713874444D+03 Delta-E= -0.000000639885 DIIS: error= 5.46D-05 at cycle 7. Coeff: 0.656D-04-0.107D-02-0.349D-02 0.129D-01 0.163D-01-0.162D+00 Coeff:-0.862D+00 RMSDP=3.02D-06 MaxDP=5.46D-05 Cycle 8 Pass 1 IDiag 1: E=-0.230329713901023D+03 Delta-E= -0.000000026579 DIIS: error= 6.40D-06 at cycle 8. Coeff:-0.192D-04 0.341D-03 0.107D-02-0.435D-02-0.362D-02 0.623D-01 Coeff: 0.266D+00-0.132D+01 RMSDP=7.97D-07 MaxDP=1.12D-05 Cycle 9 Pass 1 IDiag 1: E=-0.230329713901987D+03 Delta-E= -0.000000000964 DIIS: error= 1.12D-06 at cycle 9. Coeff: 0.105D-05-0.103D-04-0.466D-04 0.151D-03 0.612D-03-0.468D-02 Coeff:-0.227D-01 0.215D+00-0.119D+01 RMSDP=1.10D-07 MaxDP=1.68D-06 Cycle 10 Pass 1 IDiag 1: E=-0.230329713902005D+03 Delta-E= -0.000000000018 DIIS: error= 6.41D-08 at cycle 10. Coeff:-0.576D-07-0.103D-05 0.659D-06 0.922D-05-0.840D-04 0.321D-03 Coeff: 0.182D-02-0.290D-01 0.235D+00-0.121D+01 RMSDP=1.09D-08 MaxDP=9.76D-08 Cycle 11 Pass 1 IDiag 1: E=-0.230329713902005D+03 Delta-E= 0.000000000000 DIIS: error= 1.36D-08 at cycle 11. Coeff:-0.118D-07 0.396D-06 0.827D-06-0.473D-05 0.629D-05 0.220D-04 Coeff: 0.691D-04 0.163D-02-0.225D-01 0.209D+00-0.119D+01 RMSDP=1.58D-09 MaxDP=2.04D-08 SCF Done: E(RHF) = -200.047768225 A.U. after 11 cycles Convg = 0.1580D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000216946959D+02 PE=-5.409613166457D+02 EE= 1.106099080478D+02 Leave Link 502 at Wed Jul 27 18:41:34 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:41:34 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1062686253D-01 E2= -0.5400969059D-01 alpha-beta T2 = 0.5891418224D-01 E2= -0.2974904455D+00 beta-beta T2 = 0.1062686253D-01 E2= -0.5400969059D-01 ANorm= 0.1039311266D+01 E2= -0.4055098267D+00 EUMP2= -0.20045327805175D+03 Leave Link 804 at Wed Jul 27 18:41:35 2005, MaxMem= 20000000 cpu: 0.8 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20370930D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.0946404D-02 The Euclidean norm of the A-vectors is 7.9280246D-02 The Euclidean norm of the A-vectors is 3.2727553D-01 RLE energy= -0.4085262728 E3= -0.51187889D-02 EUMP3= -0.20045839684D+03 E4(DQ)= -0.30349831D-02 UMP4(DQ)= -0.20046143182D+03 E4(SDQ)= -0.45426051D-02 UMP4(SDQ)= -0.20046293945D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40850402D+00 E(CORR)= -0.20045627224D+03 NORM(A)= 0.10399228D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4717824D-03 The Euclidean norm of the A-vectors is 1.1666940D-02 The Euclidean norm of the A-vectors is 8.8648566D-02 RLE energy= -0.4148912316 DE(CORR)= -0.41386764D+00 E(CORR)= -0.20046163587D+03 NORM(A)= 0.10419211D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.3065068D-03 The Euclidean norm of the A-vectors is 5.7590775D-03 The Euclidean norm of the A-vectors is 2.4928934D-02 RLE energy= -0.4152757709 DE(CORR)= -0.41490890D+00 E(CORR)= -0.20046267712D+03 NORM(A)= 0.10422521D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7325731D-04 The Euclidean norm of the A-vectors is 9.5019664D-04 The Euclidean norm of the A-vectors is 5.5475524D-03 RLE energy= -0.4153063365 DE(CORR)= -0.41528419D+00 E(CORR)= -0.20046305241D+03 NORM(A)= 0.10423098D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.3760795D-04 The Euclidean norm of the A-vectors is 2.5668031D-04 The Euclidean norm of the A-vectors is 1.2838077D-03 RLE energy= -0.4153073593 DE(CORR)= -0.41530559D+00 E(CORR)= -0.20046307381D+03 NORM(A)= 0.10423174D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.1200596D-05 The Euclidean norm of the A-vectors is 8.3374083D-05 The Euclidean norm of the A-vectors is 4.6356242D-04 RLE energy= -0.4153056435 DE(CORR)= -0.41530702D+00 E(CORR)= -0.20046307524D+03 NORM(A)= 0.10423184D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4887225D-05 The Euclidean norm of the A-vectors is 2.9046325D-05 The Euclidean norm of the A-vectors is 1.6748857D-04 RLE energy= -0.4153063582 DE(CORR)= -0.41530698D+00 E(CORR)= -0.20046307520D+03 NORM(A)= 0.10423190D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 5.0852612D-06 The Euclidean norm of the A-vectors is 9.1928285D-06 The Euclidean norm of the A-vectors is 5.7649130D-05 RLE energy= -0.4153066941 DE(CORR)= -0.41530676D+00 E(CORR)= -0.20046307498D+03 NORM(A)= 0.10423192D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.8493596D-06 The Euclidean norm of the A-vectors is 3.4598629D-06 The Euclidean norm of the A-vectors is 2.0689193D-05 RLE energy= -0.4153068050 DE(CORR)= -0.41530683D+00 E(CORR)= -0.20046307506D+03 NORM(A)= 0.10423193D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 7.6745324D-07 The Euclidean norm of the A-vectors is 1.4096266D-06 The Euclidean norm of the A-vectors is 7.2074323D-06 RLE energy= -0.4153069092 DE(CORR)= -0.41530689D+00 E(CORR)= -0.20046307511D+03 NORM(A)= 0.10423194D+01 Largest amplitude= 3.70D-02 Time for triples= 1.16 seconds. T4(CCSD)= -0.43837247D-02 T5(CCSD)= 0.28367447D-03 CCSD(T)= -0.20046717516D+03 Leave Link 913 at Wed Jul 27 18:41:39 2005, MaxMem= 20000000 cpu: 3.9 (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -26.33164 -26.24981 -1.63461 -1.55514 -0.80181 Alpha occ. eigenvalues -- -0.73224 -0.68031 -0.66817 -0.60313 -0.60304 Alpha virt. eigenvalues -- 0.15048 0.29228 0.77120 0.80865 1.31938 Alpha virt. eigenvalues -- 1.34171 1.42248 1.43846 1.43860 1.46408 Alpha virt. eigenvalues -- 1.54371 1.61668 1.68137 1.69642 2.05510 Alpha virt. eigenvalues -- 2.28314 2.44631 2.77881 3.94998 3.96981 Alpha virt. eigenvalues -- 4.02951 4.02951 4.21904 4.22223 4.30107 Alpha virt. eigenvalues -- 4.30610 5.01123 5.07962 Condensed to atoms (all electrons): 1 2 3 4 1 F 8.945959 -0.003865 0.339426 0.000748 2 F -0.003865 8.885688 0.026801 0.328078 3 H 0.339426 0.026801 0.382044 -0.002073 4 H 0.000748 0.328078 -0.002073 0.408082 Total atomic charges: 1 1 F -0.282267 2 F -0.236701 3 H 0.253802 4 H 0.265166 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 F -0.028464 2 F 0.028464 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 157.2197 Charge= 0.0000 electrons Dipole moment (Debye): X= -1.63757506 Y= -3.10327650 Z= 0.00000000 Tot= 3.50884271 Quadrupole moment (Debye-Ang): XX= -8.74489789 YY= -11.71853031 ZZ= -10.80589737 XY= 3.29955877 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= -1.90456097 YYY= -11.27612584 ZZZ= 0.00000000 XYY= -6.04336904 XXY= -3.53474573 XXZ= 0.00000000 XZZ= -0.13498621 YZZ= -0.30561633 YYZ= 0.00000000 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -5.45020720 YYYY= -117.62933081 ZZZZ= -5.82560818 XXXY= 1.04827651 XXXZ= 0.00000000 YYYX= 7.65326344 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -16.68950599 XXZZ= -2.13649020 YYZZ= -21.85629623 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= -0.52449722 N-N= 3.028194567692D+01 E-N=-5.409613166481D+02 KE= 2.000216946959D+02 Symmetry A' KE= 1.874055146686D+02 Symmetry A" KE= 1.261618002737D+01 Leave Link 601 at Wed Jul 27 18:41:39 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 0 VARIABLE 1 STEP 1 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:41:39 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 2.738199( 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 2.738199 3 1 0 0.117669 0.000000 0.918554 4 1 0 -0.855684 0.000000 3.083918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.738199 0.000000 3 H 0.926060 1.823446 0.000000 4 H 3.200429 0.922885 2.374072 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 1.432313 0.000000 2 9 0 0.036901 -1.305886 0.000000 3 1 0 0.154570 0.513759 0.000000 4 1 0 -0.818783 -1.651605 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 714.6701262 6.7944648 6.7304772 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:41:39 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.2801346460 Hartrees. Leave Link 301 at Wed Jul 27 18:41:39 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:41:40 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:41:40 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') Leave Link 401 at Wed Jul 27 18:41:40 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230327903049158D+03 DIIS: error= 2.79D-06 at cycle 1. RMSDP=5.46D-07 MaxDP=7.62D-06 Cycle 2 Pass 1 IDiag 1: E=-0.230327903049584D+03 Delta-E= -0.000000000426 DIIS: error= 6.55D-07 at cycle 2. Coeff: 0.596D-01-0.106D+01 RMSDP=1.34D-07 MaxDP=1.39D-06 Cycle 3 Pass 1 IDiag 1: E=-0.230327903049611D+03 Delta-E= -0.000000000027 DIIS: error= 4.60D-07 at cycle 3. Coeff: 0.548D-01-0.236D+00-0.819D+00 RMSDP=3.80D-08 MaxDP=4.41D-07 Cycle 4 Pass 1 IDiag 1: E=-0.230327903049614D+03 Delta-E= -0.000000000004 DIIS: error= 1.24D-07 at cycle 4. Coeff:-0.121D-01 0.134D+00 0.515D-01-0.117D+01 RMSDP=1.83D-08 MaxDP=2.19D-07 Cycle 5 Pass 1 IDiag 1: E=-0.230327903049615D+03 Delta-E= -0.000000000001 DIIS: error= 2.34D-08 at cycle 5. Coeff:-0.197D-02-0.198D-02 0.372D-01 0.150D+00-0.118D+01 RMSDP=3.67D-09 MaxDP=4.77D-08 SCF Done: E(RHF) = -200.047768404 A.U. after 5 cycles Convg = 0.3667D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000216693485D+02 PE=-5.409577121418D+02 EE= 1.106081397437D+02 Leave Link 502 at Wed Jul 27 18:41:40 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:41:40 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1062682879D-01 E2= -0.5400947528D-01 alpha-beta T2 = 0.5891429504D-01 E2= -0.2974901919D+00 beta-beta T2 = 0.1062682879D-01 E2= -0.5400947528D-01 ANorm= 0.1039311288D+01 E2= -0.4055091424D+00 EUMP2= -0.20045327754604D+03 Leave Link 804 at Wed Jul 27 18:41:41 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20370357D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.0946102D-02 The Euclidean norm of the A-vectors is 7.9276459D-02 The Euclidean norm of the A-vectors is 3.2726138D-01 RLE energy= -0.4085257993 E3= -0.51189386D-02 EUMP3= -0.20045839648D+03 E4(DQ)= -0.30350623D-02 UMP4(DQ)= -0.20046143155D+03 E4(SDQ)= -0.45426382D-02 UMP4(SDQ)= -0.20046293912D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40850354D+00 E(CORR)= -0.20045627195D+03 NORM(A)= 0.10399229D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4717921D-03 The Euclidean norm of the A-vectors is 1.1666286D-02 The Euclidean norm of the A-vectors is 8.8644721D-02 RLE energy= -0.4148907541 DE(CORR)= -0.41386713D+00 E(CORR)= -0.20046163554D+03 NORM(A)= 0.10419212D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.3065096D-03 The Euclidean norm of the A-vectors is 5.7588679D-03 The Euclidean norm of the A-vectors is 2.4928164D-02 RLE energy= -0.4152752957 DE(CORR)= -0.41490843D+00 E(CORR)= -0.20046267683D+03 NORM(A)= 0.10422522D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7326820D-04 The Euclidean norm of the A-vectors is 9.5017139D-04 The Euclidean norm of the A-vectors is 5.5474220D-03 RLE energy= -0.4153058612 DE(CORR)= -0.41528371D+00 E(CORR)= -0.20046305212D+03 NORM(A)= 0.10423099D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.3761093D-04 The Euclidean norm of the A-vectors is 2.5667798D-04 The Euclidean norm of the A-vectors is 1.2837884D-03 RLE energy= -0.4153068842 DE(CORR)= -0.41530511D+00 E(CORR)= -0.20046307352D+03 NORM(A)= 0.10423175D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.1203899D-05 The Euclidean norm of the A-vectors is 8.3372431D-05 The Euclidean norm of the A-vectors is 4.6352875D-04 RLE energy= -0.4153051682 DE(CORR)= -0.41530654D+00 E(CORR)= -0.20046307495D+03 NORM(A)= 0.10423185D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4887619D-05 The Euclidean norm of the A-vectors is 2.9046142D-05 The Euclidean norm of the A-vectors is 1.6747558D-04 RLE energy= -0.4153058830 DE(CORR)= -0.41530650D+00 E(CORR)= -0.20046307491D+03 NORM(A)= 0.10423191D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 5.0855530D-06 The Euclidean norm of the A-vectors is 9.1927669D-06 The Euclidean norm of the A-vectors is 5.7645193D-05 RLE energy= -0.4153062189 DE(CORR)= -0.41530628D+00 E(CORR)= -0.20046307469D+03 NORM(A)= 0.10423194D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.8495389D-06 The Euclidean norm of the A-vectors is 3.4598911D-06 The Euclidean norm of the A-vectors is 2.0691305D-05 RLE energy= -0.4153063298 DE(CORR)= -0.41530636D+00 E(CORR)= -0.20046307476D+03 NORM(A)= 0.10423194D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 7.6763461D-07 The Euclidean norm of the A-vectors is 1.4097971D-06 The Euclidean norm of the A-vectors is 7.2084298D-06 RLE energy= -0.4153064340 DE(CORR)= -0.41530641D+00 E(CORR)= -0.20046307482D+03 NORM(A)= 0.10423195D+01 Largest amplitude= 3.70D-02 Time for triples= 1.15 seconds. T4(CCSD)= -0.43836007D-02 T5(CCSD)= 0.28366923D-03 CCSD(T)= -0.20046717475D+03 Leave Link 913 at Wed Jul 27 18:41:45 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 0 VARIABLE 1 STEP 2 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:41:45 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 2.737727( 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 2.737727 3 1 0 0.117669 0.000000 0.918554 4 1 0 -0.855684 0.000000 3.083446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.737727 0.000000 3 H 0.926060 1.822975 0.000000 4 H 3.199974 0.922885 2.373642 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 1.432077 0.000000 2 9 0 0.036901 -1.305650 0.000000 3 1 0 0.154570 0.513523 0.000000 4 1 0 -0.818783 -1.651369 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 714.6713891 6.7968002 6.7327690 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:41:45 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.2837570446 Hartrees. Leave Link 301 at Wed Jul 27 18:41:45 2005, MaxMem= 20000000 cpu: 0.1 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:41:46 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:41:46 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') Leave Link 401 at Wed Jul 27 18:41:46 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230331525086458D+03 DIIS: error= 5.59D-06 at cycle 1. RMSDP=1.09D-06 MaxDP=1.52D-05 Cycle 2 Pass 1 IDiag 1: E=-0.230331525088164D+03 Delta-E= -0.000000001706 DIIS: error= 1.31D-06 at cycle 2. Coeff: 0.597D-01-0.106D+01 RMSDP=2.68D-07 MaxDP=2.79D-06 Cycle 3 Pass 1 IDiag 1: E=-0.230331525088270D+03 Delta-E= -0.000000000106 DIIS: error= 9.19D-07 at cycle 3. Coeff: 0.548D-01-0.236D+00-0.818D+00 RMSDP=7.60D-08 MaxDP=8.81D-07 Cycle 4 Pass 1 IDiag 1: E=-0.230331525088284D+03 Delta-E= -0.000000000014 DIIS: error= 2.47D-07 at cycle 4. Coeff:-0.121D-01 0.134D+00 0.515D-01-0.117D+01 RMSDP=3.65D-08 MaxDP=4.38D-07 Cycle 5 Pass 1 IDiag 1: E=-0.230331525088286D+03 Delta-E= -0.000000000002 DIIS: error= 4.68D-08 at cycle 5. Coeff:-0.197D-02-0.197D-02 0.371D-01 0.150D+00-0.118D+01 RMSDP=7.33D-09 MaxDP=9.55D-08 SCF Done: E(RHF) = -200.047768044 A.U. after 5 cycles Convg = 0.7325D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000217200491D+02 PE=-5.409649217877D+02 EE= 1.106116766503D+02 Leave Link 502 at Wed Jul 27 18:41:46 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:41:46 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1062689630D-01 E2= -0.5400990604D-01 alpha-beta T2 = 0.5891406956D-01 E2= -0.2974906996D+00 beta-beta T2 = 0.1062689630D-01 E2= -0.5400990604D-01 ANorm= 0.1039311244D+01 E2= -0.4055105117D+00 EUMP2= -0.20045327855539D+03 Leave Link 804 at Wed Jul 27 18:41:47 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20371504D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.0946706D-02 The Euclidean norm of the A-vectors is 7.9284032D-02 The Euclidean norm of the A-vectors is 3.2728967D-01 RLE energy= -0.4085267470 E3= -0.51186393D-02 EUMP3= -0.20045839719D+03 E4(DQ)= -0.30349038D-02 UMP4(DQ)= -0.20046143210D+03 E4(SDQ)= -0.45425719D-02 UMP4(SDQ)= -0.20046293977D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40850450D+00 E(CORR)= -0.20045627254D+03 NORM(A)= 0.10399228D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4717727D-03 The Euclidean norm of the A-vectors is 1.1667594D-02 The Euclidean norm of the A-vectors is 8.8652410D-02 RLE energy= -0.4148917100 DE(CORR)= -0.41386815D+00 E(CORR)= -0.20046163619D+03 NORM(A)= 0.10419210D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.3065040D-03 The Euclidean norm of the A-vectors is 5.7592871D-03 The Euclidean norm of the A-vectors is 2.4929703D-02 RLE energy= -0.4152762471 DE(CORR)= -0.41490937D+00 E(CORR)= -0.20046267742D+03 NORM(A)= 0.10422520D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7324642D-04 The Euclidean norm of the A-vectors is 9.5022191D-04 The Euclidean norm of the A-vectors is 5.5476829D-03 RLE energy= -0.4153068125 DE(CORR)= -0.41528467D+00 E(CORR)= -0.20046305271D+03 NORM(A)= 0.10423097D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.3760497D-04 The Euclidean norm of the A-vectors is 2.5668265D-04 The Euclidean norm of the A-vectors is 1.2838271D-03 RLE energy= -0.4153078354 DE(CORR)= -0.41530606D+00 E(CORR)= -0.20046307411D+03 NORM(A)= 0.10423173D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.1197296D-05 The Euclidean norm of the A-vectors is 8.3375741D-05 The Euclidean norm of the A-vectors is 4.6359615D-04 RLE energy= -0.4153061196 DE(CORR)= -0.41530750D+00 E(CORR)= -0.20046307554D+03 NORM(A)= 0.10423183D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4886834D-05 The Euclidean norm of the A-vectors is 2.9046511D-05 The Euclidean norm of the A-vectors is 1.6750159D-04 RLE energy= -0.4153068342 DE(CORR)= -0.41530745D+00 E(CORR)= -0.20046307550D+03 NORM(A)= 0.10423189D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 5.0849694D-06 The Euclidean norm of the A-vectors is 9.1928902D-06 The Euclidean norm of the A-vectors is 5.7653069D-05 RLE energy= -0.4153071701 DE(CORR)= -0.41530723D+00 E(CORR)= -0.20046307528D+03 NORM(A)= 0.10423191D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.8491808D-06 The Euclidean norm of the A-vectors is 3.4598357D-06 The Euclidean norm of the A-vectors is 2.0687072D-05 RLE energy= -0.4153072811 DE(CORR)= -0.41530731D+00 E(CORR)= -0.20046307535D+03 NORM(A)= 0.10423192D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 7.6727625D-07 The Euclidean norm of the A-vectors is 1.4094597D-06 The Euclidean norm of the A-vectors is 7.2064412D-06 RLE energy= -0.4153073853 DE(CORR)= -0.41530736D+00 E(CORR)= -0.20046307541D+03 NORM(A)= 0.10423193D+01 Largest amplitude= 3.70D-02 Time for triples= 1.17 seconds. T4(CCSD)= -0.43838488D-02 T5(CCSD)= 0.28367971D-03 CCSD(T)= -0.20046717558D+03 Leave Link 913 at Wed Jul 27 18:41:51 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 0 VARIABLE 2 STEP 1 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:41:51 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 0.926296( 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 0.117699 0.000000 0.918788 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 0.926296 1.822979 0.000000 4 H 3.200202 0.922885 2.373656 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 0.036899 1.432207 0.000000 2 9 0 0.036899 -1.305756 0.000000 3 1 0 0.154599 0.513419 0.000000 4 1 0 -0.818785 -1.651475 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 714.6618135 6.7956532 6.7316426 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:41:51 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.2809870881 Hartrees. Leave Link 301 at Wed Jul 27 18:41:51 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:41:51 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:41:52 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') Leave Link 401 at Wed Jul 27 18:41:52 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230328744366801D+03 DIIS: error= 2.93D-05 at cycle 1. RMSDP=4.69D-06 MaxDP=8.13D-05 Cycle 2 Pass 1 IDiag 1: E=-0.230328744389895D+03 Delta-E= -0.000000023093 DIIS: error= 6.19D-06 at cycle 2. Coeff: 0.447D-01-0.104D+01 RMSDP=8.79D-07 MaxDP=1.28D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230328744391005D+03 Delta-E= -0.000000001110 DIIS: error= 3.92D-06 at cycle 3. Coeff: 0.468D-01-0.166D+00-0.880D+00 RMSDP=2.57D-07 MaxDP=4.11D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230328744391131D+03 Delta-E= -0.000000000126 DIIS: error= 9.33D-07 at cycle 4. Coeff: 0.533D-02 0.400D-01-0.175D+00-0.870D+00 RMSDP=7.50D-08 MaxDP=9.55D-07 Cycle 5 Pass 1 IDiag 1: E=-0.230328744391142D+03 Delta-E= -0.000000000012 DIIS: error= 2.00D-07 at cycle 5. Coeff:-0.289D-02 0.293D-02 0.672D-01 0.197D+00-0.126D+01 RMSDP=2.84D-08 MaxDP=4.00D-07 Cycle 6 Pass 1 IDiag 1: E=-0.230328744391143D+03 Delta-E= -0.000000000001 DIIS: error= 2.81D-08 at cycle 6. Coeff: 0.378D-03-0.131D-02-0.933D-02-0.111D-01 0.234D+00-0.121D+01 RMSDP=3.79D-09 MaxDP=5.72D-08 SCF Done: E(RHF) = -200.047757303 A.U. after 6 cycles Convg = 0.3792D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000212341576D+02 PE=-5.409592334294D+02 EE= 1.106092548806D+02 Leave Link 502 at Wed Jul 27 18:41:52 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:41:52 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1062751329D-01 E2= -0.5401085764D-01 alpha-beta T2 = 0.5891912591D-01 E2= -0.2974985379D+00 beta-beta T2 = 0.1062751329D-01 E2= -0.5401085764D-01 ANorm= 0.1039314270D+01 E2= -0.4055202531D+00 EUMP2= -0.20045327755617D+03 Leave Link 804 at Wed Jul 27 18:41:53 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20373353D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.0950863D-02 The Euclidean norm of the A-vectors is 7.9297703D-02 The Euclidean norm of the A-vectors is 3.2733704D-01 RLE energy= -0.4085343453 E3= -0.51167341D-02 EUMP3= -0.20045839429D+03 E4(DQ)= -0.30355524D-02 UMP4(DQ)= -0.20046142984D+03 E4(SDQ)= -0.45436814D-02 UMP4(SDQ)= -0.20046293797D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40851213D+00 E(CORR)= -0.20045626943D+03 NORM(A)= 0.10399256D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4723972D-03 The Euclidean norm of the A-vectors is 1.1669862D-02 The Euclidean norm of the A-vectors is 8.8669910D-02 RLE energy= -0.4149005874 DE(CORR)= -0.41387682D+00 E(CORR)= -0.20046163413D+03 NORM(A)= 0.10419246D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.3073610D-03 The Euclidean norm of the A-vectors is 5.7610496D-03 The Euclidean norm of the A-vectors is 2.4936946D-02 RLE energy= -0.4152852478 DE(CORR)= -0.41491823D+00 E(CORR)= -0.20046267554D+03 NORM(A)= 0.10422557D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7341296D-04 The Euclidean norm of the A-vectors is 9.5064602D-04 The Euclidean norm of the A-vectors is 5.5499657D-03 RLE energy= -0.4153158297 DE(CORR)= -0.41529367D+00 E(CORR)= -0.20046305097D+03 NORM(A)= 0.10423135D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.3766433D-04 The Euclidean norm of the A-vectors is 2.5680700D-04 The Euclidean norm of the A-vectors is 1.2845288D-03 RLE energy= -0.4153168539 DE(CORR)= -0.41531508D+00 E(CORR)= -0.20046307238D+03 NORM(A)= 0.10423211D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.1226399D-05 The Euclidean norm of the A-vectors is 8.3424692D-05 The Euclidean norm of the A-vectors is 4.6385886D-04 RLE energy= -0.4153151370 DE(CORR)= -0.41531651D+00 E(CORR)= -0.20046307382D+03 NORM(A)= 0.10423221D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4892228D-05 The Euclidean norm of the A-vectors is 2.9062332D-05 The Euclidean norm of the A-vectors is 1.6758916D-04 RLE energy= -0.4153158521 DE(CORR)= -0.41531647D+00 E(CORR)= -0.20046307377D+03 NORM(A)= 0.10423227D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 5.0858781D-06 The Euclidean norm of the A-vectors is 9.1967200D-06 The Euclidean norm of the A-vectors is 5.7681643D-05 RLE energy= -0.4153161883 DE(CORR)= -0.41531625D+00 E(CORR)= -0.20046307355D+03 NORM(A)= 0.10423229D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.8494261D-06 The Euclidean norm of the A-vectors is 3.4607824D-06 The Euclidean norm of the A-vectors is 2.0696600D-05 RLE energy= -0.4153162993 DE(CORR)= -0.41531633D+00 E(CORR)= -0.20046307363D+03 NORM(A)= 0.10423230D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 7.6729433D-07 The Euclidean norm of the A-vectors is 1.4096290D-06 The Euclidean norm of the A-vectors is 7.2083432D-06 RLE energy= -0.4153164035 DE(CORR)= -0.41531638D+00 E(CORR)= -0.20046307368D+03 NORM(A)= 0.10423230D+01 Largest amplitude= 3.70D-02 Time for triples= 1.15 seconds. T4(CCSD)= -0.43844264D-02 T5(CCSD)= 0.28374989D-03 CCSD(T)= -0.20046717436D+03 Leave Link 913 at Wed Jul 27 18:41:56 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 0 VARIABLE 2 STEP 2 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:41:56 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 0.925824( 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 0.117640 0.000000 0.918320 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 0.925824 1.823442 0.000000 4 H 3.200202 0.922885 2.374058 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 0.036902 1.432183 0.000000 2 9 0 0.036902 -1.305780 0.000000 3 1 0 0.154542 0.513863 0.000000 4 1 0 -0.818782 -1.651498 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 714.6796995 6.7956115 6.7316033 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:41:56 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.2829050178 Hartrees. Leave Link 301 at Wed Jul 27 18:41:57 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:41:57 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:41:57 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') Leave Link 401 at Wed Jul 27 18:41:58 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230330683948454D+03 DIIS: error= 6.17D-05 at cycle 1. RMSDP=9.63D-06 MaxDP=1.66D-04 Cycle 2 Pass 1 IDiag 1: E=-0.230330684042847D+03 Delta-E= -0.000000094392 DIIS: error= 1.16D-05 at cycle 2. Coeff: 0.452D-01-0.105D+01 RMSDP=1.73D-06 MaxDP=2.67D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230330684047031D+03 Delta-E= -0.000000004184 DIIS: error= 7.26D-06 at cycle 3. Coeff: 0.455D-01-0.172D+00-0.874D+00 RMSDP=4.85D-07 MaxDP=7.39D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230330684047487D+03 Delta-E= -0.000000000456 DIIS: error= 1.72D-06 at cycle 4. Coeff: 0.563D-02 0.335D-01-0.181D+00-0.858D+00 RMSDP=1.35D-07 MaxDP=1.61D-06 Cycle 5 Pass 1 IDiag 1: E=-0.230330684047526D+03 Delta-E= -0.000000000040 DIIS: error= 3.18D-07 at cycle 5. Coeff:-0.247D-02 0.306D-02 0.605D-01 0.181D+00-0.124D+01 RMSDP=4.82D-08 MaxDP=6.92D-07 Cycle 6 Pass 1 IDiag 1: E=-0.230330684047529D+03 Delta-E= -0.000000000003 DIIS: error= 5.43D-08 at cycle 6. Coeff: 0.260D-03-0.106D-02-0.695D-02-0.451D-02 0.196D+00-0.118D+01 RMSDP=7.12D-09 MaxDP=1.03D-07 SCF Done: E(RHF) = -200.047779030 A.U. after 6 cycles Convg = 0.7116D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000221560953D+02 PE=-5.409634015251D+02 EE= 1.106105613823D+02 Leave Link 502 at Wed Jul 27 18:41:58 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:41:58 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1062621158D-01 E2= -0.5400852311D-01 alpha-beta T2 = 0.5890923912D-01 E2= -0.2974823515D+00 beta-beta T2 = 0.1062621158D-01 E2= -0.5400852311D-01 ANorm= 0.1039308261D+01 E2= -0.4054993977D+00 EUMP2= -0.20045327842748D+03 Leave Link 804 at Wed Jul 27 18:41:58 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20368510D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.0941947D-02 The Euclidean norm of the A-vectors is 7.9262791D-02 The Euclidean norm of the A-vectors is 3.2721402D-01 RLE energy= -0.4085181975 E3= -0.51208437D-02 EUMP3= -0.20045839927D+03 E4(DQ)= -0.30344136D-02 UMP4(DQ)= -0.20046143368D+03 E4(SDQ)= -0.45415290D-02 UMP4(SDQ)= -0.20046294080D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40849591D+00 E(CORR)= -0.20045627494D+03 NORM(A)= 0.10399200D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4711682D-03 The Euclidean norm of the A-vectors is 1.1664020D-02 The Euclidean norm of the A-vectors is 8.8627234D-02 RLE energy= -0.4148818735 DE(CORR)= -0.41385846D+00 E(CORR)= -0.20046163749D+03 NORM(A)= 0.10419177D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.3056536D-03 The Euclidean norm of the A-vectors is 5.7571069D-03 The Euclidean norm of the A-vectors is 2.4920926D-02 RLE energy= -0.4152662918 DE(CORR)= -0.41489956D+00 E(CORR)= -0.20046267859D+03 NORM(A)= 0.10422484D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7310194D-04 The Euclidean norm of the A-vectors is 9.4974790D-04 The Euclidean norm of the A-vectors is 5.5451417D-03 RLE energy= -0.4152968410 DE(CORR)= -0.41527470D+00 E(CORR)= -0.20046305373D+03 NORM(A)= 0.10423061D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.3755168D-04 The Euclidean norm of the A-vectors is 2.5655381D-04 The Euclidean norm of the A-vectors is 1.2830873D-03 RLE energy= -0.4152978625 DE(CORR)= -0.41529609D+00 E(CORR)= -0.20046307512D+03 NORM(A)= 0.10423137D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.1174849D-05 The Euclidean norm of the A-vectors is 8.3323560D-05 The Euclidean norm of the A-vectors is 4.6326638D-04 RLE energy= -0.4152961477 DE(CORR)= -0.41529752D+00 E(CORR)= -0.20046307655D+03 NORM(A)= 0.10423147D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4882232D-05 The Euclidean norm of the A-vectors is 2.9030349D-05 The Euclidean norm of the A-vectors is 1.6738817D-04 RLE energy= -0.4152968620 DE(CORR)= -0.41529748D+00 E(CORR)= -0.20046307651D+03 NORM(A)= 0.10423153D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 5.0846442D-06 The Euclidean norm of the A-vectors is 9.1889417D-06 The Euclidean norm of the A-vectors is 5.7616671D-05 RLE energy= -0.4152971976 DE(CORR)= -0.41529726D+00 E(CORR)= -0.20046307629D+03 NORM(A)= 0.10423156D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.8492916D-06 The Euclidean norm of the A-vectors is 3.4589427D-06 The Euclidean norm of the A-vectors is 2.0681806D-05 RLE energy= -0.4152973085 DE(CORR)= -0.41529734D+00 E(CORR)= -0.20046307637D+03 NORM(A)= 0.10423157D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 7.6761569D-07 The Euclidean norm of the A-vectors is 1.4096280D-06 The Euclidean norm of the A-vectors is 7.2065093D-06 RLE energy= -0.4152974127 DE(CORR)= -0.41529739D+00 E(CORR)= -0.20046307642D+03 NORM(A)= 0.10423157D+01 Largest amplitude= 3.70D-02 Time for triples= 1.14 seconds. T4(CCSD)= -0.43830234D-02 T5(CCSD)= 0.28359911D-03 CCSD(T)= -0.20046717584D+03 Leave Link 913 at Wed Jul 27 18:42:02 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 0 VARIABLE 3 STEP 1 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:42:02 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 0.923121( 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 -0.855903 0.000000 3.083770 --------------------------------------------------------------------- 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 3.200345 0.923121 2.374027 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 0.036912 1.432200 0.000000 2 9 0 0.036912 -1.305763 0.000000 3 1 0 0.154581 0.513646 0.000000 4 1 0 -0.818991 -1.651571 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 714.3165478 6.7956033 6.7315630 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:42:02 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.2805447746 Hartrees. Leave Link 301 at Wed Jul 27 18:42:02 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:42:03 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:42:03 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') Leave Link 401 at Wed Jul 27 18:42:03 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230328303227140D+03 DIIS: error= 3.13D-05 at cycle 1. RMSDP=6.84D-06 MaxDP=8.77D-05 Cycle 2 Pass 1 IDiag 1: E=-0.230328303274867D+03 Delta-E= -0.000000047727 DIIS: error= 5.87D-06 at cycle 2. Coeff: 0.545D-01-0.105D+01 RMSDP=1.18D-06 MaxDP=1.41D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230328303276814D+03 Delta-E= -0.000000001947 DIIS: error= 3.56D-06 at cycle 3. Coeff: 0.405D-01-0.150D+00-0.891D+00 RMSDP=3.11D-07 MaxDP=3.68D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230328303277000D+03 Delta-E= -0.000000000186 DIIS: error= 9.40D-07 at cycle 4. Coeff: 0.481D-02 0.342D-01-0.199D+00-0.840D+00 RMSDP=8.78D-08 MaxDP=8.10D-07 Cycle 5 Pass 1 IDiag 1: E=-0.230328303277019D+03 Delta-E= -0.000000000019 DIIS: error= 1.67D-07 at cycle 5. Coeff:-0.249D-02 0.197D-02 0.734D-01 0.209D+00-0.128D+01 RMSDP=3.67D-08 MaxDP=3.79D-07 Cycle 6 Pass 1 IDiag 1: E=-0.230328303277021D+03 Delta-E= -0.000000000002 DIIS: error= 3.09D-08 at cycle 6. Coeff: 0.740D-03-0.129D-02-0.222D-01-0.456D-01 0.456D+00-0.139D+01 RMSDP=6.52D-09 MaxDP=6.64D-08 SCF Done: E(RHF) = -200.047758502 A.U. after 6 cycles Convg = 0.6523D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000212097946D+02 PE=-5.409585192462D+02 EE= 1.106090061746D+02 Leave Link 502 at Wed Jul 27 18:42:04 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:42:04 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1062749749D-01 E2= -0.5401066850D-01 alpha-beta T2 = 0.5891949171D-01 E2= -0.2974986223D+00 beta-beta T2 = 0.1062749749D-01 E2= -0.5401066850D-01 ANorm= 0.1039314431D+01 E2= -0.4055199593D+00 EUMP2= -0.20045327846177D+03 Leave Link 804 at Wed Jul 27 18:42:04 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20372653D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.0950908D-02 The Euclidean norm of the A-vectors is 7.9294875D-02 The Euclidean norm of the A-vectors is 3.2732814D-01 RLE energy= -0.4085342712 E3= -0.51168818D-02 EUMP3= -0.20045839534D+03 E4(DQ)= -0.30357057D-02 UMP4(DQ)= -0.20046143105D+03 E4(SDQ)= -0.45438312D-02 UMP4(SDQ)= -0.20046293917D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40851205D+00 E(CORR)= -0.20045627055D+03 NORM(A)= 0.10399259D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4725097D-03 The Euclidean norm of the A-vectors is 1.1668874D-02 The Euclidean norm of the A-vectors is 8.8666534D-02 RLE energy= -0.4149006070 DE(CORR)= -0.41387679D+00 E(CORR)= -0.20046163529D+03 NORM(A)= 0.10419249D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.3075419D-03 The Euclidean norm of the A-vectors is 5.7610304D-03 The Euclidean norm of the A-vectors is 2.4936763D-02 RLE energy= -0.4152852911 DE(CORR)= -0.41491826D+00 E(CORR)= -0.20046267676D+03 NORM(A)= 0.10422561D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7347345D-04 The Euclidean norm of the A-vectors is 9.5060226D-04 The Euclidean norm of the A-vectors is 5.5496756D-03 RLE energy= -0.4153158750 DE(CORR)= -0.41529371D+00 E(CORR)= -0.20046305222D+03 NORM(A)= 0.10423138D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.3771400D-04 The Euclidean norm of the A-vectors is 2.5684679D-04 The Euclidean norm of the A-vectors is 1.2845551D-03 RLE energy= -0.4153168995 DE(CORR)= -0.41531513D+00 E(CORR)= -0.20046307363D+03 NORM(A)= 0.10423214D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.1244547D-05 The Euclidean norm of the A-vectors is 8.3445797D-05 The Euclidean norm of the A-vectors is 4.6393147D-04 RLE energy= -0.4153151818 DE(CORR)= -0.41531656D+00 E(CORR)= -0.20046307506D+03 NORM(A)= 0.10423225D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4901220D-05 The Euclidean norm of the A-vectors is 2.9074197D-05 The Euclidean norm of the A-vectors is 1.6766023D-04 RLE energy= -0.4153158973 DE(CORR)= -0.41531652D+00 E(CORR)= -0.20046307502D+03 NORM(A)= 0.10423231D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 5.0906082D-06 The Euclidean norm of the A-vectors is 9.2021909D-06 The Euclidean norm of the A-vectors is 5.7713041D-05 RLE energy= -0.4153162336 DE(CORR)= -0.41531630D+00 E(CORR)= -0.20046307480D+03 NORM(A)= 0.10423233D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.8522458D-06 The Euclidean norm of the A-vectors is 3.4643631D-06 The Euclidean norm of the A-vectors is 2.0715546D-05 RLE energy= -0.4153163446 DE(CORR)= -0.41531637D+00 E(CORR)= -0.20046307488D+03 NORM(A)= 0.10423234D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 7.6898061D-07 The Euclidean norm of the A-vectors is 1.4120835D-06 The Euclidean norm of the A-vectors is 7.2192028D-06 RLE energy= -0.4153164490 DE(CORR)= -0.41531643D+00 E(CORR)= -0.20046307493D+03 NORM(A)= 0.10423234D+01 Largest amplitude= 3.70D-02 Time for triples= 1.14 seconds. T4(CCSD)= -0.43843145D-02 T5(CCSD)= 0.28375681D-03 CCSD(T)= -0.20046717549D+03 Leave Link 913 at Wed Jul 27 18:42:08 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 0 VARIABLE 3 STEP 2 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:42:08 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 0.922649( 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 -0.855466 0.000000 3.083594 --------------------------------------------------------------------- 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 3.200058 0.922649 2.373687 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 0.036890 1.432191 0.000000 2 9 0 0.036890 -1.305772 0.000000 3 1 0 0.154559 0.513637 0.000000 4 1 0 -0.818576 -1.651403 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 715.0252310 6.7956614 6.7316829 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:42:08 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.2833472551 Hartrees. Leave Link 301 at Wed Jul 27 18:42:08 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:42:09 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:42:10 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') Leave Link 401 at Wed Jul 27 18:42:10 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230331124983279D+03 DIIS: error= 5.35D-05 at cycle 1. RMSDP=9.56D-06 MaxDP=1.70D-04 Cycle 2 Pass 1 IDiag 1: E=-0.230331125076600D+03 Delta-E= -0.000000093322 DIIS: error= 1.20D-05 at cycle 2. Coeff: 0.456D-01-0.105D+01 RMSDP=1.65D-06 MaxDP=2.56D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230331125080681D+03 Delta-E= -0.000000004081 DIIS: error= 7.23D-06 at cycle 3. Coeff: 0.432D-01-0.164D+00-0.879D+00 RMSDP=4.69D-07 MaxDP=7.67D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230331125081142D+03 Delta-E= -0.000000000460 DIIS: error= 1.97D-06 at cycle 4. Coeff: 0.566D-02 0.370D-01-0.192D+00-0.851D+00 RMSDP=1.37D-07 MaxDP=1.75D-06 Cycle 5 Pass 1 IDiag 1: E=-0.230331125081191D+03 Delta-E= -0.000000000050 DIIS: error= 3.96D-07 at cycle 5. Coeff:-0.302D-02 0.253D-02 0.796D-01 0.225D+00-0.130D+01 RMSDP=5.90D-08 MaxDP=7.76D-07 Cycle 6 Pass 1 IDiag 1: E=-0.230331125081196D+03 Delta-E= -0.000000000005 DIIS: error= 5.80D-08 at cycle 6. Coeff: 0.537D-03-0.133D-02-0.145D-01-0.271D-01 0.308D+00-0.127D+01 RMSDP=8.93D-09 MaxDP=1.26D-07 SCF Done: E(RHF) = -200.047777826 A.U. after 6 cycles Convg = 0.8931D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000221806541D+02 PE=-5.409641154364D+02 EE= 1.106108097011D+02 Leave Link 502 at Wed Jul 27 18:42:11 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:42:11 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1062622732D-01 E2= -0.5400871198D-01 alpha-beta T2 = 0.5890887373D-01 E2= -0.2974822669D+00 beta-beta T2 = 0.1062622732D-01 E2= -0.5400871198D-01 ANorm= 0.1039308101D+01 E2= -0.4054996908D+00 EUMP2= -0.20045327751689D+03 Leave Link 804 at Wed Jul 27 18:42:11 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20369210D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.0941903D-02 The Euclidean norm of the A-vectors is 7.9265629D-02 The Euclidean norm of the A-vectors is 3.2722297D-01 RLE energy= -0.4085182712 E3= -0.51206964D-02 EUMP3= -0.20045839821D+03 E4(DQ)= -0.30342604D-02 UMP4(DQ)= -0.20046143247D+03 E4(SDQ)= -0.45413793D-02 UMP4(SDQ)= -0.20046293959D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40849599D+00 E(CORR)= -0.20045627381D+03 NORM(A)= 0.10399198D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4710558D-03 The Euclidean norm of the A-vectors is 1.1665008D-02 The Euclidean norm of the A-vectors is 8.8630617D-02 RLE energy= -0.4148818537 DE(CORR)= -0.41385849D+00 E(CORR)= -0.20046163631D+03 NORM(A)= 0.10419173D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.3054731D-03 The Euclidean norm of the A-vectors is 5.7571272D-03 The Euclidean norm of the A-vectors is 2.4921115D-02 RLE energy= -0.4152662485 DE(CORR)= -0.41489954D+00 E(CORR)= -0.20046267736D+03 NORM(A)= 0.10422481D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7304149D-04 The Euclidean norm of the A-vectors is 9.4979151D-04 The Euclidean norm of the A-vectors is 5.5454322D-03 RLE energy= -0.4152967956 DE(CORR)= -0.41527466D+00 E(CORR)= -0.20046305249D+03 NORM(A)= 0.10423057D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.3750208D-04 The Euclidean norm of the A-vectors is 2.5651410D-04 The Euclidean norm of the A-vectors is 1.2830614D-03 RLE energy= -0.4152978169 DE(CORR)= -0.41529605D+00 E(CORR)= -0.20046307387D+03 NORM(A)= 0.10423133D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.1156699D-05 The Euclidean norm of the A-vectors is 8.3302461D-05 The Euclidean norm of the A-vectors is 4.6319389D-04 RLE energy= -0.4152961029 DE(CORR)= -0.41529748D+00 E(CORR)= -0.20046307530D+03 NORM(A)= 0.10423143D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4873246D-05 The Euclidean norm of the A-vectors is 2.9018492D-05 The Euclidean norm of the A-vectors is 1.6731720D-04 RLE energy= -0.4152968167 DE(CORR)= -0.41529744D+00 E(CORR)= -0.20046307526D+03 NORM(A)= 0.10423149D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 5.0799245D-06 The Euclidean norm of the A-vectors is 9.1834816D-06 The Euclidean norm of the A-vectors is 5.7585326D-05 RLE energy= -0.4152971523 DE(CORR)= -0.41529722D+00 E(CORR)= -0.20046307504D+03 NORM(A)= 0.10423152D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.8464789D-06 The Euclidean norm of the A-vectors is 3.4553710D-06 The Euclidean norm of the A-vectors is 2.0662911D-05 RLE energy= -0.4152972631 DE(CORR)= -0.41529729D+00 E(CORR)= -0.20046307512D+03 NORM(A)= 0.10423153D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 7.6593616D-07 The Euclidean norm of the A-vectors is 1.4071823D-06 The Euclidean norm of the A-vectors is 7.1956807D-06 RLE energy= -0.4152973672 DE(CORR)= -0.41529735D+00 E(CORR)= -0.20046307517D+03 NORM(A)= 0.10423153D+01 Largest amplitude= 3.70D-02 Time for triples= 1.17 seconds. T4(CCSD)= -0.43831352D-02 T5(CCSD)= 0.28359221D-03 CCSD(T)= -0.20046717471D+03 Leave Link 913 at Wed Jul 27 18:42:15 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 0 VARIABLE 4 STEP 1 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:42:15 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 7.326( 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 0.118079 0.000000 0.918501 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 1.823289 0.000000 4 H 3.200202 0.922885 2.374073 0.000000 Interatomic angles: F2-F1-H3= 7.3255 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 0.036880 1.432193 0.000000 2 9 0 0.036880 -1.305771 0.000000 3 1 0 0.154959 0.513691 0.000000 4 1 0 -0.818804 -1.651489 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 714.5655630 6.7956269 6.7316083 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:42:15 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.2818124187 Hartrees. Leave Link 301 at Wed Jul 27 18:42:15 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:42:16 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:42:16 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') Leave Link 401 at Wed Jul 27 18:42:16 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230329581088327D+03 DIIS: error= 3.50D-05 at cycle 1. RMSDP=7.02D-06 MaxDP=8.93D-05 Cycle 2 Pass 1 IDiag 1: E=-0.230329581142683D+03 Delta-E= -0.000000054356 DIIS: error= 8.88D-06 at cycle 2. Coeff: 0.136D+00-0.114D+01 RMSDP=1.72D-06 MaxDP=2.64D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230329581146393D+03 Delta-E= -0.000000003710 DIIS: error= 3.91D-06 at cycle 3. Coeff: 0.482D-01-0.135D+00-0.913D+00 RMSDP=4.32D-07 MaxDP=5.44D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230329581146761D+03 Delta-E= -0.000000000368 DIIS: error= 1.28D-06 at cycle 4. Coeff:-0.818D-02 0.988D-01-0.105D+00-0.986D+00 RMSDP=1.97D-07 MaxDP=2.13D-06 Cycle 5 Pass 1 IDiag 1: E=-0.230329581146834D+03 Delta-E= -0.000000000073 DIIS: error= 4.77D-07 at cycle 5. Coeff:-0.509D-02 0.914D-02 0.126D+00 0.930D-01-0.122D+01 RMSDP=9.27D-08 MaxDP=1.13D-06 Cycle 6 Pass 1 IDiag 1: E=-0.230329581146844D+03 Delta-E= -0.000000000010 DIIS: error= 8.34D-08 at cycle 6. Coeff: 0.129D-02-0.472D-02-0.249D-01 0.661D-02 0.302D+00-0.128D+01 RMSDP=1.46D-08 MaxDP=2.15D-07 Cycle 7 Pass 1 IDiag 1: E=-0.230329581146844D+03 Delta-E= 0.000000000000 DIIS: error= 1.39D-08 at cycle 7. Coeff: 0.342D-03-0.112D-02-0.683D-02-0.110D-02 0.814D-01-0.244D+00 Coeff:-0.828D+00 RMSDP=1.30D-09 MaxDP=1.43D-08 SCF Done: E(RHF) = -200.047768728 A.U. after 7 cycles Convg = 0.1304D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000216925873D+02 PE=-5.409611304757D+02 EE= 1.106098567416D+02 Leave Link 502 at Wed Jul 27 18:42:16 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:42:16 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1062681873D-01 E2= -0.5400956152D-01 alpha-beta T2 = 0.5891400824D-01 E2= -0.2974899646D+00 beta-beta T2 = 0.1062681873D-01 E2= -0.5400956152D-01 ANorm= 0.1039311140D+01 E2= -0.4055090877D+00 EUMP2= -0.20045327781586D+03 Leave Link 804 at Wed Jul 27 18:42:17 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20370570D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.0945767D-02 The Euclidean norm of the A-vectors is 7.9279237D-02 The Euclidean norm of the A-vectors is 3.2727325D-01 RLE energy= -0.4085257138 E3= -0.51189260D-02 EUMP3= -0.20045839674D+03 E4(DQ)= -0.30349918D-02 UMP4(DQ)= -0.20046143173D+03 E4(SDQ)= -0.45425520D-02 UMP4(SDQ)= -0.20046293929D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40850346D+00 E(CORR)= -0.20045627219D+03 NORM(A)= 0.10399227D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4718363D-03 The Euclidean norm of the A-vectors is 1.1666832D-02 The Euclidean norm of the A-vectors is 8.8648328D-02 RLE energy= -0.4148906099 DE(CORR)= -0.41386700D+00 E(CORR)= -0.20046163573D+03 NORM(A)= 0.10419210D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.3064186D-03 The Euclidean norm of the A-vectors is 5.7589193D-03 The Euclidean norm of the A-vectors is 2.4928489D-02 RLE energy= -0.4152751430 DE(CORR)= -0.41490828D+00 E(CORR)= -0.20046267701D+03 NORM(A)= 0.10422519D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7329480D-04 The Euclidean norm of the A-vectors is 9.5025113D-04 The Euclidean norm of the A-vectors is 5.5477482D-03 RLE energy= -0.4153057077 DE(CORR)= -0.41528356D+00 E(CORR)= -0.20046305229D+03 NORM(A)= 0.10423097D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.3762347D-04 The Euclidean norm of the A-vectors is 2.5670677D-04 The Euclidean norm of the A-vectors is 1.2839345D-03 RLE energy= -0.4153067306 DE(CORR)= -0.41530496D+00 E(CORR)= -0.20046307369D+03 NORM(A)= 0.10423173D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.1209450D-05 The Euclidean norm of the A-vectors is 8.3391876D-05 The Euclidean norm of the A-vectors is 4.6364989D-04 RLE energy= -0.4153050146 DE(CORR)= -0.41530639D+00 E(CORR)= -0.20046307512D+03 NORM(A)= 0.10423183D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4890149D-05 The Euclidean norm of the A-vectors is 2.9052132D-05 The Euclidean norm of the A-vectors is 1.6752049D-04 RLE energy= -0.4153057293 DE(CORR)= -0.41530635D+00 E(CORR)= -0.20046307508D+03 NORM(A)= 0.10423189D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 5.0862833D-06 The Euclidean norm of the A-vectors is 9.1946798D-06 The Euclidean norm of the A-vectors is 5.7658023D-05 RLE energy= -0.4153060653 DE(CORR)= -0.41530613D+00 E(CORR)= -0.20046307486D+03 NORM(A)= 0.10423191D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.8499303D-06 The Euclidean norm of the A-vectors is 3.4607748D-06 The Euclidean norm of the A-vectors is 2.0692715D-05 RLE energy= -0.4153061763 DE(CORR)= -0.41530620D+00 E(CORR)= -0.20046307493D+03 NORM(A)= 0.10423192D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 7.6765697D-07 The Euclidean norm of the A-vectors is 1.4100437D-06 The Euclidean norm of the A-vectors is 7.2093551D-06 RLE energy= -0.4153062805 DE(CORR)= -0.41530626D+00 E(CORR)= -0.20046307499D+03 NORM(A)= 0.10423192D+01 Largest amplitude= 3.70D-02 Time for triples= 1.16 seconds. T4(CCSD)= -0.43836290D-02 T5(CCSD)= 0.28366122D-03 CCSD(T)= -0.20046717495D+03 Leave Link 913 at Wed Jul 27 18:42:21 2005, MaxMem= 20000000 cpu: 3.9 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 0 VARIABLE 4 STEP 2 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:42:21 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 7.274( 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 0.117260 0.000000 0.918606 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 1.823132 0.000000 4 H 3.200202 0.922885 2.373641 0.000000 Interatomic angles: F2-F1-H3= 7.2745 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 0.036921 1.432198 0.000000 2 9 0 0.036921 -1.305765 0.000000 3 1 0 0.154181 0.513592 0.000000 4 1 0 -0.818763 -1.651484 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 714.7756605 6.7956378 6.7316376 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:42:21 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.2820785415 Hartrees. Leave Link 301 at Wed Jul 27 18:42:21 2005, MaxMem= 20000000 cpu: 0.1 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:42:22 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:42:22 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') Leave Link 401 at Wed Jul 27 18:42:22 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230329846120269D+03 DIIS: error= 6.99D-05 at cycle 1. RMSDP=1.02D-05 MaxDP=1.79D-04 Cycle 2 Pass 1 IDiag 1: E=-0.230329846244640D+03 Delta-E= -0.000000124371 DIIS: error= 1.77D-05 at cycle 2. Coeff: 0.261D+00-0.126D+01 RMSDP=3.28D-06 MaxDP=5.85D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230329846256111D+03 Delta-E= -0.000000011471 DIIS: error= 3.83D-06 at cycle 3. Coeff:-0.984D-01 0.550D+00-0.145D+01 RMSDP=7.88D-07 MaxDP=9.76D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230329846256932D+03 Delta-E= -0.000000000821 DIIS: error= 1.03D-06 at cycle 4. Coeff: 0.126D-02-0.122D-01 0.201D+00-0.119D+01 RMSDP=1.80D-07 MaxDP=2.38D-06 Cycle 5 Pass 1 IDiag 1: E=-0.230329846256968D+03 Delta-E= -0.000000000036 DIIS: error= 3.03D-07 at cycle 5. Coeff: 0.108D-01-0.616D-01 0.200D+00-0.292D+00-0.858D+00 RMSDP=3.93D-08 MaxDP=5.27D-07 Cycle 6 Pass 1 IDiag 1: E=-0.230329846256970D+03 Delta-E= -0.000000000002 DIIS: error= 3.10D-08 at cycle 6. Coeff: 0.590D-04-0.433D-03-0.691D-02 0.464D-01-0.115D-01-0.103D+01 RMSDP=4.65D-09 MaxDP=5.43D-08 SCF Done: E(RHF) = -200.047767715 A.U. after 6 cycles Convg = 0.4649D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000216969897D+02 PE=-5.409615012205D+02 EE= 1.106099579739D+02 Leave Link 502 at Wed Jul 27 18:42:22 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:42:22 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1062690629D-01 E2= -0.5400981943D-01 alpha-beta T2 = 0.5891435657D-01 E2= -0.2974909263D+00 beta-beta T2 = 0.1062690629D-01 E2= -0.5400981943D-01 ANorm= 0.1039311392D+01 E2= -0.4055105652D+00 EUMP2= -0.20045327828066D+03 Leave Link 804 at Wed Jul 27 18:42:23 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20371291D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.0947041D-02 The Euclidean norm of the A-vectors is 7.9281253D-02 The Euclidean norm of the A-vectors is 3.2727780D-01 RLE energy= -0.4085268315 E3= -0.51186522D-02 EUMP3= -0.20045839693D+03 E4(DQ)= -0.30349744D-02 UMP4(DQ)= -0.20046143191D+03 E4(SDQ)= -0.45426582D-02 UMP4(SDQ)= -0.20046293959D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40850458D+00 E(CORR)= -0.20045627230D+03 NORM(A)= 0.10399229D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4717286D-03 The Euclidean norm of the A-vectors is 1.1667048D-02 The Euclidean norm of the A-vectors is 8.8648802D-02 RLE energy= -0.4148918532 DE(CORR)= -0.41386828D+00 E(CORR)= -0.20046163600D+03 NORM(A)= 0.10419212D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.3065952D-03 The Euclidean norm of the A-vectors is 5.7592358D-03 The Euclidean norm of the A-vectors is 2.4929379D-02 RLE energy= -0.4152763988 DE(CORR)= -0.41490952D+00 E(CORR)= -0.20046267723D+03 NORM(A)= 0.10422522D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7321984D-04 The Euclidean norm of the A-vectors is 9.5014216D-04 The Euclidean norm of the A-vectors is 5.5473568D-03 RLE energy= -0.4153069652 DE(CORR)= -0.41528482D+00 E(CORR)= -0.20046305253D+03 NORM(A)= 0.10423099D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.3759244D-04 The Euclidean norm of the A-vectors is 2.5665386D-04 The Euclidean norm of the A-vectors is 1.2836809D-03 RLE energy= -0.4153079880 DE(CORR)= -0.41530622D+00 E(CORR)= -0.20046307393D+03 NORM(A)= 0.10423175D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.1191751D-05 The Euclidean norm of the A-vectors is 8.3356288D-05 The Euclidean norm of the A-vectors is 4.6347490D-04 RLE energy= -0.4153062723 DE(CORR)= -0.41530765D+00 E(CORR)= -0.20046307536D+03 NORM(A)= 0.10423185D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4884301D-05 The Euclidean norm of the A-vectors is 2.9040518D-05 The Euclidean norm of the A-vectors is 1.6745662D-04 RLE energy= -0.4153069870 DE(CORR)= -0.41530761D+00 E(CORR)= -0.20046307532D+03 NORM(A)= 0.10423191D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 5.0842394D-06 The Euclidean norm of the A-vectors is 9.1909772D-06 The Euclidean norm of the A-vectors is 5.7640226D-05 RLE energy= -0.4153073228 DE(CORR)= -0.41530739D+00 E(CORR)= -0.20046307510D+03 NORM(A)= 0.10423194D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.8487874D-06 The Euclidean norm of the A-vectors is 3.4589489D-06 The Euclidean norm of the A-vectors is 2.0685684D-05 RLE energy= -0.4153074337 DE(CORR)= -0.41530746D+00 E(CORR)= -0.20046307518D+03 NORM(A)= 0.10423194D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 7.6725380D-07 The Euclidean norm of the A-vectors is 1.4092134D-06 The Euclidean norm of the A-vectors is 7.2055043D-06 RLE energy= -0.4153075379 DE(CORR)= -0.41530752D+00 E(CORR)= -0.20046307523D+03 NORM(A)= 0.10423195D+01 Largest amplitude= 3.70D-02 Time for triples= 1.15 seconds. T4(CCSD)= -0.43838203D-02 T5(CCSD)= 0.28368772D-03 CCSD(T)= -0.20046717536D+03 Leave Link 913 at Wed Jul 27 18:42:27 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 0 VARIABLE 5 STEP 1 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:42:27 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) 1 112.026( 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 -0.855530 0.000000 3.084063 --------------------------------------------------------------------- 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 3.200528 0.922885 2.374141 0.000000 Interatomic angles: F2-F1-H3= 7.3 F1-F2-H4=112.0255 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 0.036893 1.432214 0.000000 2 9 0 0.036893 -1.305749 0.000000 3 1 0 0.154563 0.513660 0.000000 4 1 0 -0.818637 -1.651849 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 714.9354939 6.7955140 6.7315303 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:42:27 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.2817672986 Hartrees. Leave Link 301 at Wed Jul 27 18:42:27 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:42:27 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:42:28 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') Leave Link 401 at Wed Jul 27 18:42:28 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230329535691064D+03 DIIS: error= 3.50D-05 at cycle 1. RMSDP=7.01D-06 MaxDP=8.91D-05 Cycle 2 Pass 1 IDiag 1: E=-0.230329535752336D+03 Delta-E= -0.000000061271 DIIS: error= 8.87D-06 at cycle 2. Coeff: 0.256D+00-0.126D+01 RMSDP=2.22D-06 MaxDP=2.90D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230329535757868D+03 Delta-E= -0.000000005532 DIIS: error= 1.98D-06 at cycle 3. Coeff:-0.816D-01 0.475D+00-0.139D+01 RMSDP=5.39D-07 MaxDP=4.87D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230329535758278D+03 Delta-E= -0.000000000411 DIIS: error= 1.04D-06 at cycle 4. Coeff:-0.292D-01 0.158D+00-0.199D+00-0.930D+00 RMSDP=1.33D-07 MaxDP=1.35D-06 Cycle 5 Pass 1 IDiag 1: E=-0.230329535758305D+03 Delta-E= -0.000000000027 DIIS: error= 3.66D-07 at cycle 5. Coeff: 0.117D-01-0.674D-01 0.211D+00-0.693D-01-0.109D+01 RMSDP=5.20D-08 MaxDP=5.07D-07 Cycle 6 Pass 1 IDiag 1: E=-0.230329535758308D+03 Delta-E= -0.000000000003 DIIS: error= 3.26D-08 at cycle 6. Coeff: 0.247D-03-0.156D-02-0.400D-02 0.227D-01 0.507D-01-0.107D+01 RMSDP=3.81D-09 MaxDP=4.58D-08 SCF Done: E(RHF) = -200.047768460 A.U. after 6 cycles Convg = 0.3811D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000216959080D+02 PE=-5.409610447219D+02 EE= 1.106098130556D+02 Leave Link 502 at Wed Jul 27 18:42:28 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:42:28 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1062681413D-01 E2= -0.5400959184D-01 alpha-beta T2 = 0.5891395076D-01 E2= -0.2974899887D+00 beta-beta T2 = 0.1062681413D-01 E2= -0.5400959184D-01 ANorm= 0.1039311108D+01 E2= -0.4055091724D+00 EUMP2= -0.20045327763206D+03 Leave Link 804 at Wed Jul 27 18:42:29 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20370662D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.0945253D-02 The Euclidean norm of the A-vectors is 7.9279407D-02 The Euclidean norm of the A-vectors is 3.2727498D-01 RLE energy= -0.4085258235 E3= -0.51189582D-02 EUMP3= -0.20045839659D+03 E4(DQ)= -0.30349716D-02 UMP4(DQ)= -0.20046143156D+03 E4(SDQ)= -0.45425073D-02 UMP4(SDQ)= -0.20046293910D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40850357D+00 E(CORR)= -0.20045627203D+03 NORM(A)= 0.10399227D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4718005D-03 The Euclidean norm of the A-vectors is 1.1666685D-02 The Euclidean norm of the A-vectors is 8.8647784D-02 RLE energy= -0.4148906959 DE(CORR)= -0.41386708D+00 E(CORR)= -0.20046163554D+03 NORM(A)= 0.10419210D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.3062371D-03 The Euclidean norm of the A-vectors is 5.7586838D-03 The Euclidean norm of the A-vectors is 2.4927795D-02 RLE energy= -0.4152752199 DE(CORR)= -0.41490837D+00 E(CORR)= -0.20046267683D+03 NORM(A)= 0.10422519D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7326460D-04 The Euclidean norm of the A-vectors is 9.5011622D-04 The Euclidean norm of the A-vectors is 5.5470674D-03 RLE energy= -0.4153057837 DE(CORR)= -0.41528364D+00 E(CORR)= -0.20046305210D+03 NORM(A)= 0.10423096D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.3760362D-04 The Euclidean norm of the A-vectors is 2.5666721D-04 The Euclidean norm of the A-vectors is 1.2837082D-03 RLE energy= -0.4153068064 DE(CORR)= -0.41530504D+00 E(CORR)= -0.20046307349D+03 NORM(A)= 0.10423172D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.1203375D-05 The Euclidean norm of the A-vectors is 8.3374712D-05 The Euclidean norm of the A-vectors is 4.6355033D-04 RLE energy= -0.4153050906 DE(CORR)= -0.41530647D+00 E(CORR)= -0.20046307493D+03 NORM(A)= 0.10423182D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4889004D-05 The Euclidean norm of the A-vectors is 2.9049119D-05 The Euclidean norm of the A-vectors is 1.6750724D-04 RLE energy= -0.4153058053 DE(CORR)= -0.41530642D+00 E(CORR)= -0.20046307488D+03 NORM(A)= 0.10423188D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 5.0861209D-06 The Euclidean norm of the A-vectors is 9.1938031D-06 The Euclidean norm of the A-vectors is 5.7656560D-05 RLE energy= -0.4153061412 DE(CORR)= -0.41530620D+00 E(CORR)= -0.20046307466D+03 NORM(A)= 0.10423190D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.8498837D-06 The Euclidean norm of the A-vectors is 3.4605969D-06 The Euclidean norm of the A-vectors is 2.0692763D-05 RLE energy= -0.4153062522 DE(CORR)= -0.41530628D+00 E(CORR)= -0.20046307474D+03 NORM(A)= 0.10423191D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 7.6772637D-07 The Euclidean norm of the A-vectors is 1.4100845D-06 The Euclidean norm of the A-vectors is 7.2094327D-06 RLE energy= -0.4153063564 DE(CORR)= -0.41530633D+00 E(CORR)= -0.20046307479D+03 NORM(A)= 0.10423192D+01 Largest amplitude= 3.70D-02 Time for triples= 1.16 seconds. T4(CCSD)= -0.43836394D-02 T5(CCSD)= 0.28365298D-03 CCSD(T)= -0.20046717478D+03 Leave Link 913 at Wed Jul 27 18:42:32 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 0 VARIABLE 5 STEP 2 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:42:32 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) 1 111.974( 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 -0.855838 0.000000 3.083301 --------------------------------------------------------------------- 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 3.199875 0.922885 2.373572 0.000000 Interatomic angles: F2-F1-H3= 7.3 F1-F2-H4=111.9745 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 0.036908 1.432176 0.000000 2 9 0 0.036908 -1.305787 0.000000 3 1 0 0.154578 0.513622 0.000000 4 1 0 -0.818930 -1.651125 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 714.4064405 6.7957507 6.7317156 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:42:32 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.2821241443 Hartrees. Leave Link 301 at Wed Jul 27 18:42:33 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:42:33 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:42:33 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') Leave Link 401 at Wed Jul 27 18:42:33 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230329891995407D+03 DIIS: error= 5.95D-05 at cycle 1. RMSDP=9.94D-06 MaxDP=1.66D-04 Cycle 2 Pass 1 IDiag 1: E=-0.230329892120854D+03 Delta-E= -0.000000125446 DIIS: error= 1.78D-05 at cycle 2. Coeff: 0.256D+00-0.126D+01 RMSDP=3.10D-06 MaxDP=5.34D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230329892131678D+03 Delta-E= -0.000000010825 DIIS: error= 3.15D-06 at cycle 3. Coeff:-0.689D-01 0.403D+00-0.133D+01 RMSDP=6.96D-07 MaxDP=8.18D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230329892132436D+03 Delta-E= -0.000000000757 DIIS: error= 1.88D-06 at cycle 4. Coeff:-0.344D-01 0.184D+00-0.236D+00-0.913D+00 RMSDP=2.08D-07 MaxDP=2.54D-06 Cycle 5 Pass 1 IDiag 1: E=-0.230329892132507D+03 Delta-E= -0.000000000071 DIIS: error= 5.99D-07 at cycle 5. Coeff: 0.108D-01-0.616D-01 0.206D+00-0.729D-02-0.115D+01 RMSDP=8.68D-08 MaxDP=1.15D-06 Cycle 6 Pass 1 IDiag 1: E=-0.230329892132515D+03 Delta-E= -0.000000000008 DIIS: error= 4.91D-08 at cycle 6. Coeff: 0.781D-03-0.458D-02 0.135D-02 0.261D-01 0.333D-01-0.106D+01 RMSDP=6.68D-09 MaxDP=8.10D-08 SCF Done: E(RHF) = -200.047767988 A.U. after 6 cycles Convg = 0.6681D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000216934630D+02 PE=-5.409615886865D+02 EE= 1.106100030910D+02 Leave Link 502 at Wed Jul 27 18:42:34 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:42:34 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1062691097D-01 E2= -0.5400978943D-01 alpha-beta T2 = 0.5891441398D-01 E2= -0.2974909028D+00 beta-beta T2 = 0.1062691097D-01 E2= -0.5400978943D-01 ANorm= 0.1039311424D+01 E2= -0.4055104816D+00 EUMP2= -0.20045327846988D+03 Leave Link 804 at Wed Jul 27 18:42:34 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20371199D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.0947555D-02 The Euclidean norm of the A-vectors is 7.9281085D-02 The Euclidean norm of the A-vectors is 3.2727608D-01 RLE energy= -0.4085267226 E3= -0.51186196D-02 EUMP3= -0.20045839709D+03 E4(DQ)= -0.30349946D-02 UMP4(DQ)= -0.20046143208D+03 E4(SDQ)= -0.45427029D-02 UMP4(SDQ)= -0.20046293979D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40850447D+00 E(CORR)= -0.20045627246D+03 NORM(A)= 0.10399230D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4717643D-03 The Euclidean norm of the A-vectors is 1.1667195D-02 The Euclidean norm of the A-vectors is 8.8649348D-02 RLE energy= -0.4148917680 DE(CORR)= -0.41386820D+00 E(CORR)= -0.20046163619D+03 NORM(A)= 0.10419213D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.3067766D-03 The Euclidean norm of the A-vectors is 5.7594714D-03 The Euclidean norm of the A-vectors is 2.4930074D-02 RLE energy= -0.4152763227 DE(CORR)= -0.41490943D+00 E(CORR)= -0.20046267742D+03 NORM(A)= 0.10422523D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7325002D-04 The Euclidean norm of the A-vectors is 9.5027712D-04 The Euclidean norm of the A-vectors is 5.5480378D-03 RLE energy= -0.4153068899 DE(CORR)= -0.41528474D+00 E(CORR)= -0.20046305273D+03 NORM(A)= 0.10423100D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.3761229D-04 The Euclidean norm of the A-vectors is 2.5669342D-04 The Euclidean norm of the A-vectors is 1.2839072D-03 RLE energy= -0.4153079130 DE(CORR)= -0.41530614D+00 E(CORR)= -0.20046307413D+03 NORM(A)= 0.10423176D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.1197818D-05 The Euclidean norm of the A-vectors is 8.3373460D-05 The Euclidean norm of the A-vectors is 4.6357457D-04 RLE energy= -0.4153061971 DE(CORR)= -0.41530757D+00 E(CORR)= -0.20046307556D+03 NORM(A)= 0.10423186D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4885447D-05 The Euclidean norm of the A-vectors is 2.9043533D-05 The Euclidean norm of the A-vectors is 1.6746993D-04 RLE energy= -0.4153069117 DE(CORR)= -0.41530753D+00 E(CORR)= -0.20046307552D+03 NORM(A)= 0.10423192D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 5.0844015D-06 The Euclidean norm of the A-vectors is 9.1918545D-06 The Euclidean norm of the A-vectors is 5.7641709D-05 RLE energy= -0.4153072476 DE(CORR)= -0.41530731D+00 E(CORR)= -0.20046307530D+03 NORM(A)= 0.10423194D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.8488345D-06 The Euclidean norm of the A-vectors is 3.4591281D-06 The Euclidean norm of the A-vectors is 2.0685632D-05 RLE energy= -0.4153073586 DE(CORR)= -0.41530739D+00 E(CORR)= -0.20046307538D+03 NORM(A)= 0.10423195D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 7.6718504D-07 The Euclidean norm of the A-vectors is 1.4091734D-06 The Euclidean norm of the A-vectors is 7.2054164D-06 RLE energy= -0.4153074628 DE(CORR)= -0.41530744D+00 E(CORR)= -0.20046307543D+03 NORM(A)= 0.10423196D+01 Largest amplitude= 3.70D-02 Time for triples= 1.16 seconds. T4(CCSD)= -0.43838100D-02 T5(CCSD)= 0.28369597D-03 CCSD(T)= -0.20046717554D+03 Leave Link 913 at Wed Jul 27 18:42:38 2005, MaxMem= 20000000 cpu: 3.9 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH GRADIENT ESTIMATION COMPLETE ITERATION 1 HESSIAN EIGENVECTORS AND EIGENVALUES 1 2 3 4 5 EIGENVALUES -- 0.00735 0.00983 0.03340 0.60073 0.62317 1 r1 0.00000 1.00000 0.00000 0.00000 0.00000 2 r2 0.00000 0.00000 0.00000 1.00000 0.00000 3 r3 0.00000 0.00000 0.00000 0.00000 1.00000 4 a1 0.00000 0.00000 1.00000 0.00000 0.00000 5 a2 1.00000 0.00000 0.00000 0.00000 0.00000 MINIMUM SEARCH. TAKING SIMPLE RFO STEP SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL MODES VALUE TAKEN LAMDA= -0.00019543 STEP TAKEN. STEPSIZE IS 0.147182 CURRENT PARAMETER VALUES (INTERNAL COORDINATES) I X GRADIENT DISPLACEMENT NEWX 1 5.174000 0.000930 -0.092774 5.081226 2 1.750000 0.001665 -0.002770 1.747230 3 1.744000 -0.000867 0.001391 1.745391 4 0.127409 0.000460 -0.013681 0.113728 5 1.954769 0.000856 -0.113396 1.841373 ITEM VALUE THRESHOLD CONVERGED? MAXIMUM FORCE 0.001665 0.000450 NO RMS FORCE 0.001033 0.000300 NO MAXIMUM DISPLACEMENT 0.113396 0.001800 NO RMS DISPLACEMENT 0.065822 0.001200 NO PREDICTED CHANGE IN ENERGY -0.000098 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:42:38 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 2.688869( 1) 3 3 H 1 0.924594( 2) 2 6.516( 4) 4 4 H 2 0.923621( 3) 1 105.503( 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 2.688869 3 1 0 0.104925 0.000000 0.918621 4 1 0 -0.890017 0.000000 2.935741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.688869 0.000000 3 H 0.924594 1.773355 0.000000 4 H 3.067687 0.923621 2.249152 0.000000 Interatomic angles: F2-F1-H3= 6.5161 F1-F2-H4=105.5029 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 0.039255 1.402709 0.000000 2 9 0 0.039255 -1.286160 0.000000 3 1 0 0.144180 0.484088 0.000000 4 1 0 -0.850763 -1.533032 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 661.4579837 7.0772007 7.0022805 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:42:38 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7219077269 Hartrees. Leave Link 301 at Wed Jul 27 18:42:38 2005, MaxMem= 20000000 cpu: 0.1 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:42:39 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:42:39 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') Leave Link 401 at Wed Jul 27 18:42:39 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230767188280982D+03 DIIS: error= 7.45D-03 at cycle 1. T= 661. Gap= 0.754 NK=0 IS= 1 IE= 38 NO(<0.9)= 0 NV(>0.1)= 0 10.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.26D-03 MaxDP=2.15D-02 Cycle 2 Pass 1 IDiag 1: E=-0.230769236172927D+03 Delta-E= -0.002047891945 DIIS: error= 2.24D-03 at cycle 2. Coeff: 0.250D+00-0.125D+01 T= 501. Gap= 0.753 NK=0 IS= 1 IE= 38 NO(<0.9)= 0 NV(>0.1)= 0 10.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=3.92D-04 MaxDP=6.92D-03 Cycle 3 Pass 1 IDiag 1: E=-0.230769411865551D+03 Delta-E= -0.000175692623 DIIS: error= 4.20D-04 at cycle 3. Coeff:-0.195D-01 0.170D+00-0.115D+01 RMSDP=8.02D-05 MaxDP=9.68D-04 Cycle 4 Pass 1 IDiag 1: E=-0.230769423731860D+03 Delta-E= -0.000011866309 DIIS: error= 2.70D-04 at cycle 4. Coeff:-0.429D-01 0.233D+00-0.253D+00-0.937D+00 RMSDP=3.62D-05 MaxDP=4.05D-04 Cycle 5 Pass 1 IDiag 1: E=-0.230769425840842D+03 Delta-E= -0.000002108982 DIIS: error= 5.62D-05 at cycle 5. Coeff: 0.117D-01-0.679D-01 0.170D+00 0.190D+00-0.130D+01 RMSDP=1.23D-05 MaxDP=1.73D-04 Cycle 6 Pass 1 IDiag 1: E=-0.230769425984385D+03 Delta-E= -0.000000143544 DIIS: error= 5.16D-06 at cycle 6. Coeff: 0.481D-03-0.273D-02-0.226D-02 0.127D-01 0.653D-01-0.107D+01 RMSDP=8.52D-07 MaxDP=1.09D-05 Cycle 7 Pass 1 IDiag 1: E=-0.230769425985396D+03 Delta-E= -0.000000001011 DIIS: error= 1.02D-06 at cycle 7. Coeff:-0.339D-03 0.199D-02-0.442D-02-0.613D-02 0.348D-01 0.515D-01 Coeff:-0.108D+01 RMSDP=1.54D-07 MaxDP=1.73D-06 Cycle 8 Pass 1 IDiag 1: E=-0.230769425985435D+03 Delta-E= -0.000000000039 DIIS: error= 4.72D-07 at cycle 8. Coeff:-0.966D-04 0.571D-03-0.827D-03-0.205D-02 0.466D-02 0.694D-01 Coeff:-0.272D+00-0.800D+00 RMSDP=3.80D-08 MaxDP=4.22D-07 Cycle 9 Pass 1 IDiag 1: E=-0.230769425985439D+03 Delta-E= -0.000000000004 DIIS: error= 1.02D-07 at cycle 9. Coeff: 0.522D-04-0.309D-03 0.570D-03 0.981D-03-0.409D-02-0.214D-01 Coeff: 0.159D+00 0.187D+00-0.132D+01 RMSDP=1.98D-08 MaxDP=2.07D-07 Cycle 10 Pass 1 IDiag 1: E=-0.230769425985440D+03 Delta-E= 0.000000000000 DIIS: error= 2.11D-08 at cycle 10. Coeff:-0.671D-05 0.394D-04-0.854D-04-0.105D-03 0.654D-03 0.111D-02 Coeff:-0.198D-01-0.675D-02 0.276D+00-0.125D+01 RMSDP=3.79D-09 MaxDP=4.39D-08 SCF Done: E(RHF) = -200.047518259 A.U. after 10 cycles Convg = 0.3795D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000289866552D+02 PE=-5.418127672880D+02 EE= 1.110143546473D+02 Leave Link 502 at Wed Jul 27 18:42:40 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:42:40 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064707540D-01 E2= -0.5408498541D-01 alpha-beta T2 = 0.5894438443D-01 E2= -0.2976653931D+00 beta-beta T2 = 0.1064707540D-01 E2= -0.5408498541D-01 ANorm= 0.1039345244D+01 E2= -0.4058353639D+00 EUMP2= -0.20045335362243D+03 Leave Link 804 at Wed Jul 27 18:42:40 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20577447D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1320933D-02 The Euclidean norm of the A-vectors is 8.0161050D-02 The Euclidean norm of the A-vectors is 3.2982112D-01 RLE energy= -0.4087526725 E3= -0.50435825D-02 EUMP3= -0.20045839720D+03 E4(DQ)= -0.30186388D-02 UMP4(DQ)= -0.20046141584D+03 E4(SDQ)= -0.45601583D-02 UMP4(SDQ)= -0.20046295736D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40873187D+00 E(CORR)= -0.20045625013D+03 NORM(A)= 0.10399398D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4618076D-03 The Euclidean norm of the A-vectors is 1.1854696D-02 The Euclidean norm of the A-vectors is 8.9483292D-02 RLE energy= -0.4151403971 DE(CORR)= -0.41413048D+00 E(CORR)= -0.20046164874D+03 NORM(A)= 0.10419414D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.3778001D-03 The Euclidean norm of the A-vectors is 5.8998249D-03 The Euclidean norm of the A-vectors is 2.5346082D-02 RLE energy= -0.4155284548 DE(CORR)= -0.41515558D+00 E(CORR)= -0.20046267383D+03 NORM(A)= 0.10422763D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.6721568D-04 The Euclidean norm of the A-vectors is 9.7264354D-04 The Euclidean norm of the A-vectors is 5.6874555D-03 RLE energy= -0.4155594233 DE(CORR)= -0.41553696D+00 E(CORR)= -0.20046305522D+03 NORM(A)= 0.10423347D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.3799009D-04 The Euclidean norm of the A-vectors is 2.5976993D-04 The Euclidean norm of the A-vectors is 1.3089244D-03 RLE energy= -0.4155604860 DE(CORR)= -0.41555867D+00 E(CORR)= -0.20046307693D+03 NORM(A)= 0.10423424D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 3.9264191D-05 The Euclidean norm of the A-vectors is 8.2923734D-05 The Euclidean norm of the A-vectors is 4.7137907D-04 RLE energy= -0.4155587948 DE(CORR)= -0.41556012D+00 E(CORR)= -0.20046307838D+03 NORM(A)= 0.10423434D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4220487D-05 The Euclidean norm of the A-vectors is 2.8140020D-05 The Euclidean norm of the A-vectors is 1.6452795D-04 RLE energy= -0.4155594667 DE(CORR)= -0.41556008D+00 E(CORR)= -0.20046307834D+03 NORM(A)= 0.10423440D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.7160351D-06 The Euclidean norm of the A-vectors is 8.8494330D-06 The Euclidean norm of the A-vectors is 5.5971886D-05 RLE energy= -0.4155598112 DE(CORR)= -0.41555987D+00 E(CORR)= -0.20046307813D+03 NORM(A)= 0.10423443D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.6107039D-06 The Euclidean norm of the A-vectors is 3.1994494D-06 The Euclidean norm of the A-vectors is 1.9047351D-05 RLE energy= -0.4155599136 DE(CORR)= -0.41555994D+00 E(CORR)= -0.20046307820D+03 NORM(A)= 0.10423443D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.2803753D-07 The Euclidean norm of the A-vectors is 1.2043307D-06 The Euclidean norm of the A-vectors is 6.2740386D-06 RLE energy= -0.4155600105 DE(CORR)= -0.41555999D+00 E(CORR)= -0.20046307825D+03 NORM(A)= 0.10423444D+01 Largest amplitude= 4.03D-02 Time for triples= 1.16 seconds. T4(CCSD)= -0.44353139D-02 T5(CCSD)= 0.29079934D-03 CCSD(T)= -0.20046722277D+03 Leave Link 913 at Wed Jul 27 18:42:44 2005, MaxMem= 20000000 cpu: 3.9 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 1 VARIABLE 1 STEP 1 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:42:44 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 2.689101( 1) 3 3 H 1 0.924594( 2) 2 6.516( 4) 4 4 H 2 0.923621( 3) 1 105.503( 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 2.689101 3 1 0 0.104925 0.000000 0.918621 4 1 0 -0.890017 0.000000 2.935973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.689101 0.000000 3 H 0.924594 1.773587 0.000000 4 H 3.067910 0.923621 2.249360 0.000000 Interatomic angles: F2-F1-H3= 6.5161 F1-F2-H4=105.5029 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 0.039255 1.402825 0.000000 2 9 0 0.039255 -1.286276 0.000000 3 1 0 0.144180 0.484204 0.000000 4 1 0 -0.850763 -1.533148 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 661.4576235 7.0759782 7.0010838 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:42:44 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7200456263 Hartrees. Leave Link 301 at Wed Jul 27 18:42:44 2005, MaxMem= 20000000 cpu: 0.1 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:42:45 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:42:45 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') Leave Link 401 at Wed Jul 27 18:42:45 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230767564723703D+03 DIIS: error= 3.17D-06 at cycle 1. RMSDP=5.76D-07 MaxDP=8.03D-06 Cycle 2 Pass 1 IDiag 1: E=-0.230767564724197D+03 Delta-E= -0.000000000494 DIIS: error= 7.10D-07 at cycle 2. Coeff: 0.711D-01-0.107D+01 RMSDP=1.48D-07 MaxDP=1.60D-06 Cycle 3 Pass 1 IDiag 1: E=-0.230767564724229D+03 Delta-E= -0.000000000032 DIIS: error= 4.91D-07 at cycle 3. Coeff: 0.586D-01-0.227D+00-0.832D+00 RMSDP=4.19D-08 MaxDP=4.79D-07 Cycle 4 Pass 1 IDiag 1: E=-0.230767564724233D+03 Delta-E= -0.000000000004 DIIS: error= 1.44D-07 at cycle 4. Coeff:-0.121D-01 0.131D+00 0.249D-01-0.114D+01 RMSDP=1.94D-08 MaxDP=2.34D-07 Cycle 5 Pass 1 IDiag 1: E=-0.230767564724234D+03 Delta-E= -0.000000000001 DIIS: error= 2.54D-08 at cycle 5. Coeff:-0.231D-02-0.238D-02 0.441D-01 0.154D+00-0.119D+01 RMSDP=4.22D-09 MaxDP=5.23D-08 SCF Done: E(RHF) = -200.047519098 A.U. after 5 cycles Convg = 0.4217D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000289546419D+02 PE=-5.418090580121D+02 EE= 1.110125386459D+02 Leave Link 502 at Wed Jul 27 18:42:45 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:42:45 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064703829D-01 E2= -0.5408474105D-01 alpha-beta T2 = 0.5894450706D-01 E2= -0.2976650841D+00 beta-beta T2 = 0.1064703829D-01 E2= -0.5408474105D-01 ANorm= 0.1039345267D+01 E2= -0.4058345662D+00 EUMP2= -0.20045335366405D+03 Leave Link 804 at Wed Jul 27 18:42:46 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20576776D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1320650D-02 The Euclidean norm of the A-vectors is 8.0157704D-02 The Euclidean norm of the A-vectors is 3.2980893D-01 RLE energy= -0.4087521091 E3= -0.50437457D-02 EUMP3= -0.20045839741D+03 E4(DQ)= -0.30187298D-02 UMP4(DQ)= -0.20046141614D+03 E4(SDQ)= -0.45602010D-02 UMP4(SDQ)= -0.20046295761D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40873130D+00 E(CORR)= -0.20045625040D+03 NORM(A)= 0.10399399D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4618206D-03 The Euclidean norm of the A-vectors is 1.1854091D-02 The Euclidean norm of the A-vectors is 8.9480015D-02 RLE energy= -0.4151398307 DE(CORR)= -0.41412988D+00 E(CORR)= -0.20046164898D+03 NORM(A)= 0.10419415D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.3778131D-03 The Euclidean norm of the A-vectors is 5.8996561D-03 The Euclidean norm of the A-vectors is 2.5345529D-02 RLE energy= -0.4155278914 DE(CORR)= -0.41515502D+00 E(CORR)= -0.20046267411D+03 NORM(A)= 0.10422764D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.6722863D-04 The Euclidean norm of the A-vectors is 9.7262614D-04 The Euclidean norm of the A-vectors is 5.6873628D-03 RLE energy= -0.4155588601 DE(CORR)= -0.41553640D+00 E(CORR)= -0.20046305550D+03 NORM(A)= 0.10423348D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.3799193D-04 The Euclidean norm of the A-vectors is 2.5976711D-04 The Euclidean norm of the A-vectors is 1.3089036D-03 RLE energy= -0.4155599228 DE(CORR)= -0.41555811D+00 E(CORR)= -0.20046307721D+03 NORM(A)= 0.10423425D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 3.9268113D-05 The Euclidean norm of the A-vectors is 8.2922160D-05 The Euclidean norm of the A-vectors is 4.7134489D-04 RLE energy= -0.4155582315 DE(CORR)= -0.41555956D+00 E(CORR)= -0.20046307866D+03 NORM(A)= 0.10423436D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4220810D-05 The Euclidean norm of the A-vectors is 2.8139810D-05 The Euclidean norm of the A-vectors is 1.6451544D-04 RLE energy= -0.4155589036 DE(CORR)= -0.41555952D+00 E(CORR)= -0.20046307862D+03 NORM(A)= 0.10423441D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.7165031D-06 The Euclidean norm of the A-vectors is 8.8495302D-06 The Euclidean norm of the A-vectors is 5.5970095D-05 RLE energy= -0.4155592480 DE(CORR)= -0.41555931D+00 E(CORR)= -0.20046307841D+03 NORM(A)= 0.10423444D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.6110796D-06 The Euclidean norm of the A-vectors is 3.1996498D-06 The Euclidean norm of the A-vectors is 1.9049926D-05 RLE energy= -0.4155593504 DE(CORR)= -0.41555938D+00 E(CORR)= -0.20046307847D+03 NORM(A)= 0.10423445D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.2830508D-07 The Euclidean norm of the A-vectors is 1.2046469D-06 The Euclidean norm of the A-vectors is 6.2754442D-06 RLE energy= -0.4155594473 DE(CORR)= -0.41555943D+00 E(CORR)= -0.20046307853D+03 NORM(A)= 0.10423445D+01 Largest amplitude= 4.03D-02 Time for triples= 1.17 seconds. T4(CCSD)= -0.44351763D-02 T5(CCSD)= 0.29079430D-03 CCSD(T)= -0.20046722291D+03 Leave Link 913 at Wed Jul 27 18:42:50 2005, MaxMem= 20000000 cpu: 3.9 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 1 VARIABLE 2 STEP 1 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:42:50 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 2.688869( 1) 3 3 H 1 0.924830( 2) 2 6.516( 4) 4 4 H 2 0.923621( 3) 1 105.503( 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 2.688869 3 1 0 0.104952 0.000000 0.918855 4 1 0 -0.890017 0.000000 2.935741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.688869 0.000000 3 H 0.924830 1.773123 0.000000 4 H 3.067687 0.923621 2.248953 0.000000 Interatomic angles: F2-F1-H3= 6.5161 F1-F2-H4=105.5029 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 0.039253 1.402721 0.000000 2 9 0 0.039253 -1.286148 0.000000 3 1 0 0.144205 0.483866 0.000000 4 1 0 -0.850764 -1.533020 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 661.4516377 7.0772220 7.0023007 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:42:50 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7209679408 Hartrees. Leave Link 301 at Wed Jul 27 18:42:50 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:42:51 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:42:51 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') Leave Link 401 at Wed Jul 27 18:42:51 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230768475868102D+03 DIIS: error= 3.31D-05 at cycle 1. RMSDP=5.04D-06 MaxDP=8.56D-05 Cycle 2 Pass 1 IDiag 1: E=-0.230768475893558D+03 Delta-E= -0.000000025456 DIIS: error= 6.15D-06 at cycle 2. Coeff: 0.469D-01-0.105D+01 RMSDP=8.87D-07 MaxDP=1.42D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230768475894628D+03 Delta-E= -0.000000001070 DIIS: error= 3.30D-06 at cycle 3. Coeff: 0.456D-01-0.183D+00-0.863D+00 RMSDP=2.39D-07 MaxDP=3.20D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230768475894741D+03 Delta-E= -0.000000000113 DIIS: error= 7.80D-07 at cycle 4. Coeff: 0.552D-02 0.287D-01-0.176D+00-0.858D+00 RMSDP=6.25D-08 MaxDP=6.98D-07 Cycle 5 Pass 1 IDiag 1: E=-0.230768475894749D+03 Delta-E= -0.000000000008 DIIS: error= 9.78D-08 at cycle 5. Coeff:-0.213D-02 0.326D-02 0.530D-01 0.150D+00-0.120D+01 RMSDP=1.95D-08 MaxDP=2.61D-07 Cycle 6 Pass 1 IDiag 1: E=-0.230768475894750D+03 Delta-E= 0.000000000000 DIIS: error= 3.66D-08 at cycle 6. Coeff: 0.609D-04-0.683D-03-0.202D-02 0.769D-02 0.992D-01-0.110D+01 RMSDP=3.28D-09 MaxDP=5.21D-08 SCF Done: E(RHF) = -200.047507954 A.U. after 6 cycles Convg = 0.3284D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000285285528D+02 PE=-5.418107188721D+02 EE= 1.110137144245D+02 Leave Link 502 at Wed Jul 27 18:42:51 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:42:51 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064773727D-01 E2= -0.5408620126D-01 alpha-beta T2 = 0.5894928895D-01 E2= -0.2976735391D+00 beta-beta T2 = 0.1064773727D-01 E2= -0.5408620126D-01 ANorm= 0.1039348240D+01 E2= -0.4058459417D+00 EUMP2= -0.20045335389557D+03 Leave Link 804 at Wed Jul 27 18:42:52 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20579986D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1325363D-02 The Euclidean norm of the A-vectors is 8.0177164D-02 The Euclidean norm of the A-vectors is 3.2987646D-01 RLE energy= -0.4087608222 E3= -0.50414654D-02 EUMP3= -0.20045839536D+03 E4(DQ)= -0.30191883D-02 UMP4(DQ)= -0.20046141455D+03 E4(SDQ)= -0.45612199D-02 UMP4(SDQ)= -0.20046295658D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40874006D+00 E(CORR)= -0.20045624801D+03 NORM(A)= 0.10399425D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4623926D-03 The Euclidean norm of the A-vectors is 1.1857500D-02 The Euclidean norm of the A-vectors is 8.9502925D-02 RLE energy= -0.4151498153 DE(CORR)= -0.41413974D+00 E(CORR)= -0.20046164769D+03 NORM(A)= 0.10419448D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.3786253D-03 The Euclidean norm of the A-vectors is 5.9017118D-03 The Euclidean norm of the A-vectors is 2.5353535D-02 RLE energy= -0.4155379912 DE(CORR)= -0.41516497D+00 E(CORR)= -0.20046267292D+03 NORM(A)= 0.10422799D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.6736208D-04 The Euclidean norm of the A-vectors is 9.7308232D-04 The Euclidean norm of the A-vectors is 5.6897833D-03 RLE energy= -0.4155689755 DE(CORR)= -0.41554650D+00 E(CORR)= -0.20046305446D+03 NORM(A)= 0.10423383D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.3804164D-04 The Euclidean norm of the A-vectors is 2.5989085D-04 The Euclidean norm of the A-vectors is 1.3096227D-03 RLE energy= -0.4155700395 DE(CORR)= -0.41556823D+00 E(CORR)= -0.20046307618D+03 NORM(A)= 0.10423460D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 3.9287710D-05 The Euclidean norm of the A-vectors is 8.2971835D-05 The Euclidean norm of the A-vectors is 4.7166101D-04 RLE energy= -0.4155683474 DE(CORR)= -0.41556967D+00 E(CORR)= -0.20046307763D+03 NORM(A)= 0.10423470D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4225636D-05 The Euclidean norm of the A-vectors is 2.8155496D-05 The Euclidean norm of the A-vectors is 1.6462309D-04 RLE energy= -0.4155690196 DE(CORR)= -0.41556964D+00 E(CORR)= -0.20046307759D+03 NORM(A)= 0.10423476D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.7165450D-06 The Euclidean norm of the A-vectors is 8.8533572D-06 The Euclidean norm of the A-vectors is 5.6003352D-05 RLE energy= -0.4155693643 DE(CORR)= -0.41556942D+00 E(CORR)= -0.20046307738D+03 NORM(A)= 0.10423479D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.6106630D-06 The Euclidean norm of the A-vectors is 3.2003775D-06 The Euclidean norm of the A-vectors is 1.9054394D-05 RLE energy= -0.4155694668 DE(CORR)= -0.41556949D+00 E(CORR)= -0.20046307745D+03 NORM(A)= 0.10423479D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.2772078D-07 The Euclidean norm of the A-vectors is 1.2041308D-06 The Euclidean norm of the A-vectors is 6.2742629D-06 RLE energy= -0.4155695638 DE(CORR)= -0.41556955D+00 E(CORR)= -0.20046307750D+03 NORM(A)= 0.10423480D+01 Largest amplitude= 4.03D-02 Time for triples= 1.15 seconds. T4(CCSD)= -0.44360410D-02 T5(CCSD)= 0.29087555D-03 CCSD(T)= -0.20046722266D+03 Leave Link 913 at Wed Jul 27 18:42:56 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 1 VARIABLE 3 STEP 1 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:42:56 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 2.688869( 1) 3 3 H 1 0.924594( 2) 2 6.516( 4) 4 4 H 2 0.923857( 3) 1 105.503( 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 2.688869 3 1 0 0.104925 0.000000 0.918621 4 1 0 -0.890244 0.000000 2.935804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.688869 0.000000 3 H 0.924594 1.773355 0.000000 4 H 3.067814 0.923857 2.249309 0.000000 Interatomic angles: F2-F1-H3= 6.5161 F1-F2-H4=105.5029 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 0.039266 1.402712 0.000000 2 9 0 0.039266 -1.286157 0.000000 3 1 0 0.144191 0.484091 0.000000 4 1 0 -0.850978 -1.533092 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 661.1276350 7.0771793 7.0022225 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:42:56 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7205106524 Hartrees. Leave Link 301 at Wed Jul 27 18:42:56 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:42:56 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:42:57 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') Leave Link 401 at Wed Jul 27 18:42:57 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230768019040790D+03 DIIS: error= 3.10D-05 at cycle 1. RMSDP=6.75D-06 MaxDP=8.26D-05 Cycle 2 Pass 1 IDiag 1: E=-0.230768019087124D+03 Delta-E= -0.000000046333 DIIS: error= 6.78D-06 at cycle 2. Coeff: 0.358D-01-0.104D+01 RMSDP=1.22D-06 MaxDP=1.28D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230768019089326D+03 Delta-E= -0.000000002202 DIIS: error= 4.57D-06 at cycle 3. Coeff: 0.480D-01-0.183D+00-0.865D+00 RMSDP=3.64D-07 MaxDP=4.77D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230768019089602D+03 Delta-E= -0.000000000277 DIIS: error= 1.18D-06 at cycle 4. Coeff: 0.633D-02 0.369D-01-0.171D+00-0.872D+00 RMSDP=1.04D-07 MaxDP=1.13D-06 Cycle 5 Pass 1 IDiag 1: E=-0.230768019089628D+03 Delta-E= -0.000000000025 DIIS: error= 2.68D-07 at cycle 5. Coeff:-0.299D-02 0.301D-02 0.674D-01 0.205D+00-0.127D+01 RMSDP=3.90D-08 MaxDP=4.94D-07 Cycle 6 Pass 1 IDiag 1: E=-0.230768019089630D+03 Delta-E= -0.000000000002 DIIS: error= 4.65D-08 at cycle 6. Coeff: 0.632D-03-0.158D-02-0.150D-01-0.310D-01 0.351D+00-0.130D+01 RMSDP=6.07D-09 MaxDP=8.14D-08 SCF Done: E(RHF) = -200.047508437 A.U. after 6 cycles Convg = 0.6069D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000285031447D+02 PE=-5.418099787562D+02 EE= 1.110134565219D+02 Leave Link 502 at Wed Jul 27 18:42:57 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:42:57 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064771673D-01 E2= -0.5408597220D-01 alpha-beta T2 = 0.5894972132D-01 E2= -0.2976736001D+00 beta-beta T2 = 0.1064771673D-01 E2= -0.5408597220D-01 ANorm= 0.1039348428D+01 E2= -0.4058455445D+00 EUMP2= -0.20045335398180D+03 Leave Link 804 at Wed Jul 27 18:42:58 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20579195D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1325535D-02 The Euclidean norm of the A-vectors is 8.0175882D-02 The Euclidean norm of the A-vectors is 3.2987423D-01 RLE energy= -0.4087606839 E3= -0.50416436D-02 EUMP3= -0.20045839563D+03 E4(DQ)= -0.30193670D-02 UMP4(DQ)= -0.20046141499D+03 E4(SDQ)= -0.45614040D-02 UMP4(SDQ)= -0.20046295703D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40873991D+00 E(CORR)= -0.20045624835D+03 NORM(A)= 0.10399428D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4625291D-03 The Euclidean norm of the A-vectors is 1.1856674D-02 The Euclidean norm of the A-vectors is 8.9501436D-02 RLE energy= -0.4151497984 DE(CORR)= -0.41413966D+00 E(CORR)= -0.20046164810D+03 NORM(A)= 0.10419452D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.3788538D-03 The Euclidean norm of the A-vectors is 5.9018163D-03 The Euclidean norm of the A-vectors is 2.5354029D-02 RLE energy= -0.4155380039 DE(CORR)= -0.41516496D+00 E(CORR)= -0.20046267340D+03 NORM(A)= 0.10422803D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.6743222D-04 The Euclidean norm of the A-vectors is 9.7305335D-04 The Euclidean norm of the A-vectors is 5.6895992D-03 RLE energy= -0.4155689910 DE(CORR)= -0.41554652D+00 E(CORR)= -0.20046305495D+03 NORM(A)= 0.10423388D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.3809123D-04 The Euclidean norm of the A-vectors is 2.5993431D-04 The Euclidean norm of the A-vectors is 1.3096757D-03 RLE energy= -0.4155700554 DE(CORR)= -0.41556824D+00 E(CORR)= -0.20046307668D+03 NORM(A)= 0.10423465D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 3.9308252D-05 The Euclidean norm of the A-vectors is 8.2994991D-05 The Euclidean norm of the A-vectors is 4.7174780D-04 RLE energy= -0.4155683623 DE(CORR)= -0.41556969D+00 E(CORR)= -0.20046307813D+03 NORM(A)= 0.10423475D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4233999D-05 The Euclidean norm of the A-vectors is 2.8166297D-05 The Euclidean norm of the A-vectors is 1.6469093D-04 RLE energy= -0.4155690351 DE(CORR)= -0.41556965D+00 E(CORR)= -0.20046307809D+03 NORM(A)= 0.10423481D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.7207827D-06 The Euclidean norm of the A-vectors is 8.8580274D-06 The Euclidean norm of the A-vectors is 5.6032152D-05 RLE energy= -0.4155693799 DE(CORR)= -0.41556944D+00 E(CORR)= -0.20046307788D+03 NORM(A)= 0.10423483D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.6131899D-06 The Euclidean norm of the A-vectors is 3.2033546D-06 The Euclidean norm of the A-vectors is 1.9070576D-05 RLE energy= -0.4155694824 DE(CORR)= -0.41556951D+00 E(CORR)= -0.20046307794D+03 NORM(A)= 0.10423484D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.2932229D-07 The Euclidean norm of the A-vectors is 1.2064230D-06 The Euclidean norm of the A-vectors is 6.2841681D-06 RLE energy= -0.4155695795 DE(CORR)= -0.41556956D+00 E(CORR)= -0.20046307800D+03 NORM(A)= 0.10423485D+01 Largest amplitude= 4.03D-02 Time for triples= 1.16 seconds. T4(CCSD)= -0.44359158D-02 T5(CCSD)= 0.29088557D-03 CCSD(T)= -0.20046722303D+03 Leave Link 913 at Wed Jul 27 18:43:01 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 1 VARIABLE 4 STEP 1 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:43:02 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 2.688869( 1) 3 3 H 1 0.924594( 2) 2 6.541( 4) 4 4 H 2 0.923621( 3) 1 105.503( 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 2.688869 3 1 0 0.105330 0.000000 0.918575 4 1 0 -0.890017 0.000000 2.935741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.688869 0.000000 3 H 0.924594 1.773425 0.000000 4 H 3.067687 0.923621 2.249372 0.000000 Interatomic angles: F2-F1-H3= 6.5413 F1-F2-H4=105.5029 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 0.039234 1.402707 0.000000 2 9 0 0.039234 -1.286162 0.000000 3 1 0 0.144564 0.484132 0.000000 4 1 0 -0.850783 -1.533034 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 661.3766848 7.0771957 7.0022665 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:43:02 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7217784209 Hartrees. Leave Link 301 at Wed Jul 27 18:43:02 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:43:02 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:43:03 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') Leave Link 401 at Wed Jul 27 18:43:03 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230769298263388D+03 DIIS: error= 3.46D-05 at cycle 1. RMSDP=6.94D-06 MaxDP=8.87D-05 Cycle 2 Pass 1 IDiag 1: E=-0.230769298317103D+03 Delta-E= -0.000000053715 DIIS: error= 8.72D-06 at cycle 2. Coeff: 0.141D+00-0.114D+01 RMSDP=1.73D-06 MaxDP=2.61D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230769298320884D+03 Delta-E= -0.000000003781 DIIS: error= 4.16D-06 at cycle 3. Coeff: 0.520D-01-0.155D+00-0.897D+00 RMSDP=4.32D-07 MaxDP=5.26D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230769298321253D+03 Delta-E= -0.000000000370 DIIS: error= 1.34D-06 at cycle 4. Coeff:-0.806D-02 0.966D-01-0.101D+00-0.988D+00 RMSDP=1.95D-07 MaxDP=2.10D-06 Cycle 5 Pass 1 IDiag 1: E=-0.230769298321324D+03 Delta-E= -0.000000000071 DIIS: error= 4.63D-07 at cycle 5. Coeff:-0.499D-02 0.911D-02 0.118D+00 0.105D+00-0.123D+01 RMSDP=8.84D-08 MaxDP=1.07D-06 Cycle 6 Pass 1 IDiag 1: E=-0.230769298321333D+03 Delta-E= -0.000000000009 DIIS: error= 8.02D-08 at cycle 6. Coeff: 0.119D-02-0.503D-02-0.193D-01 0.540D-02 0.277D+00-0.126D+01 RMSDP=1.40D-08 MaxDP=1.98D-07 Cycle 7 Pass 1 IDiag 1: E=-0.230769298321333D+03 Delta-E= 0.000000000000 DIIS: error= 1.94D-08 at cycle 7. Coeff: 0.408D-03-0.150D-02-0.704D-02-0.208D-02 0.967D-01-0.295D+00 Coeff:-0.792D+00 RMSDP=1.55D-09 MaxDP=1.92D-08 SCF Done: E(RHF) = -200.047519900 A.U. after 7 cycles Convg = 0.1547D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000289821645D+02 PE=-5.418125884994D+02 EE= 1.110143080135D+02 Leave Link 502 at Wed Jul 27 18:43:03 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:43:03 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064702716D-01 E2= -0.5408484732D-01 alpha-beta T2 = 0.5894417738D-01 E2= -0.2976648420D+00 beta-beta T2 = 0.1064702716D-01 E2= -0.5408484732D-01 ANorm= 0.1039345098D+01 E2= -0.4058345367D+00 EUMP2= -0.20045335443708D+03 Leave Link 804 at Wed Jul 27 18:43:03 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20577023D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1320310D-02 The Euclidean norm of the A-vectors is 8.0160581D-02 The Euclidean norm of the A-vectors is 3.2982087D-01 RLE energy= -0.4087520291 E3= -0.50437164D-02 EUMP3= -0.20045839815D+03 E4(DQ)= -0.30186486D-02 UMP4(DQ)= -0.20046141680D+03 E4(SDQ)= -0.45601020D-02 UMP4(SDQ)= -0.20046295826D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40873123D+00 E(CORR)= -0.20045625113D+03 NORM(A)= 0.10399397D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4618642D-03 The Euclidean norm of the A-vectors is 1.1854680D-02 The Euclidean norm of the A-vectors is 8.9483743D-02 RLE energy= -0.4151396824 DE(CORR)= -0.41412974D+00 E(CORR)= -0.20046164964D+03 NORM(A)= 0.10419413D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.3777223D-03 The Euclidean norm of the A-vectors is 5.8997077D-03 The Euclidean norm of the A-vectors is 2.5345828D-02 RLE energy= -0.4155277337 DE(CORR)= -0.41515487D+00 E(CORR)= -0.20046267477D+03 NORM(A)= 0.10422762D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.6725483D-04 The Euclidean norm of the A-vectors is 9.7270884D-04 The Euclidean norm of the A-vectors is 5.6877135D-03 RLE energy= -0.4155587014 DE(CORR)= -0.41553624D+00 E(CORR)= -0.20046305614D+03 NORM(A)= 0.10423346D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.3800823D-04 The Euclidean norm of the A-vectors is 2.5979878D-04 The Euclidean norm of the A-vectors is 1.3090663D-03 RLE energy= -0.4155597641 DE(CORR)= -0.41555795D+00 E(CORR)= -0.20046307785D+03 NORM(A)= 0.10423423D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 3.9273711D-05 The Euclidean norm of the A-vectors is 8.2941672D-05 The Euclidean norm of the A-vectors is 4.7146879D-04 RLE energy= -0.4155580728 DE(CORR)= -0.41555940D+00 E(CORR)= -0.20046307930D+03 NORM(A)= 0.10423433D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4223935D-05 The Euclidean norm of the A-vectors is 2.8146451D-05 The Euclidean norm of the A-vectors is 1.6456074D-04 RLE energy= -0.4155587447 DE(CORR)= -0.41555936D+00 E(CORR)= -0.20046307926D+03 NORM(A)= 0.10423439D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.7174051D-06 The Euclidean norm of the A-vectors is 8.8516762D-06 The Euclidean norm of the A-vectors is 5.5981998D-05 RLE energy= -0.4155590893 DE(CORR)= -0.41555915D+00 E(CORR)= -0.20046307905D+03 NORM(A)= 0.10423441D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.6114722D-06 The Euclidean norm of the A-vectors is 3.2005604D-06 The Euclidean norm of the A-vectors is 1.9051882D-05 RLE energy= -0.4155591918 DE(CORR)= -0.41555922D+00 E(CORR)= -0.20046307912D+03 NORM(A)= 0.10423442D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.2837370D-07 The Euclidean norm of the A-vectors is 1.2049127D-06 The Euclidean norm of the A-vectors is 6.2766703D-06 RLE energy= -0.4155592887 DE(CORR)= -0.41555927D+00 E(CORR)= -0.20046307917D+03 NORM(A)= 0.10423442D+01 Largest amplitude= 4.03D-02 Time for triples= 1.15 seconds. T4(CCSD)= -0.44352078D-02 T5(CCSD)= 0.29078547D-03 CCSD(T)= -0.20046722359D+03 Leave Link 913 at Wed Jul 27 18:43:07 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 1 VARIABLE 5 STEP 1 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:43:07 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 2.688869( 1) 3 3 H 1 0.924594( 2) 2 6.516( 4) 4 4 H 2 0.923621( 3) 1 105.527( 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 2.688869 3 1 0 0.104925 0.000000 0.918621 4 1 0 -0.889911 0.000000 2.936122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.688869 0.000000 3 H 0.924594 1.773355 0.000000 4 H 3.068022 0.923621 2.249447 0.000000 Interatomic angles: F2-F1-H3= 6.5161 F1-F2-H4=105.5274 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 0.039249 1.402728 0.000000 2 9 0 0.039249 -1.286141 0.000000 3 1 0 0.144175 0.484107 0.000000 4 1 0 -0.850662 -1.533394 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 661.6242311 7.0770810 7.0021820 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:43:07 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7217077254 Hartrees. Leave Link 301 at Wed Jul 27 18:43:07 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:43:08 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:43:08 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') Leave Link 401 at Wed Jul 27 18:43:08 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230769226850009D+03 DIIS: error= 3.46D-05 at cycle 1. RMSDP=7.10D-06 MaxDP=8.89D-05 Cycle 2 Pass 1 IDiag 1: E=-0.230769226910695D+03 Delta-E= -0.000000060686 DIIS: error= 8.81D-06 at cycle 2. Coeff: 0.262D+00-0.126D+01 RMSDP=2.24D-06 MaxDP=2.91D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230769226916032D+03 Delta-E= -0.000000005337 DIIS: error= 1.82D-06 at cycle 3. Coeff:-0.774D-01 0.438D+00-0.136D+01 RMSDP=4.81D-07 MaxDP=4.36D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230769226916377D+03 Delta-E= -0.000000000345 DIIS: error= 8.27D-07 at cycle 4. Coeff:-0.289D-01 0.151D+00-0.184D+00-0.938D+00 RMSDP=1.28D-07 MaxDP=1.12D-06 Cycle 5 Pass 1 IDiag 1: E=-0.230769226916404D+03 Delta-E= -0.000000000026 DIIS: error= 2.91D-07 at cycle 5. Coeff: 0.106D-01-0.597D-01 0.209D+00-0.712D-01-0.109D+01 RMSDP=5.44D-08 MaxDP=5.38D-07 Cycle 6 Pass 1 IDiag 1: E=-0.230769226916407D+03 Delta-E= -0.000000000003 DIIS: error= 2.75D-08 at cycle 6. Coeff: 0.700D-03-0.402D-02-0.752D-04 0.341D-01 0.232D-01-0.105D+01 RMSDP=4.77D-09 MaxDP=5.23D-08 SCF Done: E(RHF) = -200.047519191 A.U. after 6 cycles Convg = 0.4768D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000289866538D+02 PE=-5.418124650179D+02 EE= 1.110142514478D+02 Leave Link 502 at Wed Jul 27 18:43:09 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:43:09 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064701987D-01 E2= -0.5408487308D-01 alpha-beta T2 = 0.5894412953D-01 E2= -0.2976648851D+00 beta-beta T2 = 0.1064701987D-01 E2= -0.5408487308D-01 ANorm= 0.1039345067D+01 E2= -0.4058346312D+00 EUMP2= -0.20045335382226D+03 Leave Link 804 at Wed Jul 27 18:43:09 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20577144D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1319718D-02 The Euclidean norm of the A-vectors is 8.0160570D-02 The Euclidean norm of the A-vectors is 3.2982200D-01 RLE energy= -0.4087521582 E3= -0.50437608D-02 EUMP3= -0.20045839758D+03 E4(DQ)= -0.30186274D-02 UMP4(DQ)= -0.20046141621D+03 E4(SDQ)= -0.45600514D-02 UMP4(SDQ)= -0.20046295763D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40873135D+00 E(CORR)= -0.20045625054D+03 NORM(A)= 0.10399396D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4618235D-03 The Euclidean norm of the A-vectors is 1.1854444D-02 The Euclidean norm of the A-vectors is 8.9482790D-02 RLE energy= -0.4151397877 DE(CORR)= -0.41412984D+00 E(CORR)= -0.20046164903D+03 NORM(A)= 0.10419412D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.3775124D-03 The Euclidean norm of the A-vectors is 5.8994268D-03 The Euclidean norm of the A-vectors is 2.5344968D-02 RLE energy= -0.4155278287 DE(CORR)= -0.41515497D+00 E(CORR)= -0.20046267416D+03 NORM(A)= 0.10422761D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.6722439D-04 The Euclidean norm of the A-vectors is 9.7255915D-04 The Euclidean norm of the A-vectors is 5.6869221D-03 RLE energy= -0.4155587955 DE(CORR)= -0.41553634D+00 E(CORR)= -0.20046305553D+03 NORM(A)= 0.10423345D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.3798291D-04 The Euclidean norm of the A-vectors is 2.5975419D-04 The Euclidean norm of the A-vectors is 1.3088125D-03 RLE energy= -0.4155598580 DE(CORR)= -0.41555805D+00 E(CORR)= -0.20046307724D+03 NORM(A)= 0.10423422D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 3.9267993D-05 The Euclidean norm of the A-vectors is 8.2923949D-05 The Euclidean norm of the A-vectors is 4.7135822D-04 RLE energy= -0.4155581668 DE(CORR)= -0.41555949D+00 E(CORR)= -0.20046307868D+03 NORM(A)= 0.10423432D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4222421D-05 The Euclidean norm of the A-vectors is 2.8142636D-05 The Euclidean norm of the A-vectors is 1.6454331D-04 RLE energy= -0.4155588388 DE(CORR)= -0.41555946D+00 E(CORR)= -0.20046307865D+03 NORM(A)= 0.10423438D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.7171501D-06 The Euclidean norm of the A-vectors is 8.8505020D-06 The Euclidean norm of the A-vectors is 5.5979195D-05 RLE energy= -0.4155591832 DE(CORR)= -0.41555924D+00 E(CORR)= -0.20046307843D+03 NORM(A)= 0.10423440D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.6114659D-06 The Euclidean norm of the A-vectors is 3.2003102D-06 The Euclidean norm of the A-vectors is 1.9051615D-05 RLE energy= -0.4155592857 DE(CORR)= -0.41555931D+00 E(CORR)= -0.20046307850D+03 NORM(A)= 0.10423441D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.2846717D-07 The Euclidean norm of the A-vectors is 1.2049994D-06 The Euclidean norm of the A-vectors is 6.2768994D-06 RLE energy= -0.4155593826 DE(CORR)= -0.41555936D+00 E(CORR)= -0.20046307856D+03 NORM(A)= 0.10423442D+01 Largest amplitude= 4.03D-02 Time for triples= 1.14 seconds. T4(CCSD)= -0.44352167D-02 T5(CCSD)= 0.29077582D-03 CCSD(T)= -0.20046722300D+03 Leave Link 913 at Wed Jul 27 18:43:13 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH GRADIENT ESTIMATION COMPLETE Hessian updated using Powell update ITERATION 2 HESSIAN EIGENVECTORS AND EIGENVALUES 1 2 3 4 5 EIGENVALUES -- 0.00608 0.00896 0.04118 0.60070 0.62312 1 r1 0.40577 0.87779 0.25459 -0.00072 0.00514 2 r2 0.00108 0.00025 0.00017 0.99999 0.00424 3 r3 -0.00698 -0.00150 -0.00390 -0.00423 0.99996 4 a1 -0.38464 -0.08868 0.91880 0.00028 0.00076 5 a2 0.82907 -0.47077 0.30164 -0.00085 0.00625 MINIMUM SEARCH. TAKING SIMPLE RFO STEP SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL MODES VALUE TAKEN LAMDA= -0.00010131 STEP TAKEN. STEPSIZE IS 0.055706 CURRENT PARAMETER VALUES (INTERNAL COORDINATES) I X GRADIENT DISPLACEMENT NEWX 1 5.081226 -0.000329 -0.010597 5.070629 2 1.747230 0.000092 -0.000176 1.747054 3 1.745391 -0.000730 0.001186 1.746577 4 0.113728 -0.001888 0.054660 0.168387 5 1.841373 -0.000540 0.001342 1.842715 ITEM VALUE THRESHOLD CONVERGED? MAXIMUM FORCE 0.001888 0.000450 NO RMS FORCE 0.000949 0.000300 NO MAXIMUM DISPLACEMENT 0.054660 0.001800 NO RMS DISPLACEMENT 0.024913 0.001200 NO PREDICTED CHANGE IN ENERGY -0.000051 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:43:13 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 2.683262( 1) 3 3 H 1 0.924501( 2) 2 9.648( 4) 4 4 H 2 0.924249( 3) 1 105.580( 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 2.683262 3 1 0 0.154940 0.000000 0.911425 4 1 0 -0.890289 0.000000 2.931496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.683262 0.000000 3 H 0.924501 1.778598 0.000000 4 H 3.063704 0.924249 2.274465 0.000000 Interatomic angles: F2-F1-H3= 9.6479 F1-F2-H4=105.5798 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 0.036767 1.399614 0.000000 2 9 0 0.036767 -1.283648 0.000000 3 1 0 0.191707 0.488188 0.000000 4 1 0 -0.853522 -1.531882 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 649.1975077 7.1056167 7.0286861 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:43:13 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7437230208 Hartrees. Leave Link 301 at Wed Jul 27 18:43:13 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:43:14 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:43:14 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') Leave Link 401 at Wed Jul 27 18:43:14 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230790836846558D+03 DIIS: error= 4.25D-03 at cycle 1. T= 323. Gap= 0.754 NK=0 IS= 1 IE= 38 NO(<0.9)= 0 NV(>0.1)= 0 10.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=6.31D-04 MaxDP=1.10D-02 Cycle 2 Pass 1 IDiag 1: E=-0.230791305779475D+03 Delta-E= -0.000468932917 DIIS: error= 1.08D-03 at cycle 2. Coeff: 0.260D+00-0.126D+01 T= 152. Gap= 0.754 NK=0 IS= 1 IE= 38 NO(<0.9)= 0 NV(>0.1)= 0 10.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.01D-04 MaxDP=3.57D-03 Cycle 3 Pass 1 IDiag 1: E=-0.230791348774857D+03 Delta-E= -0.000042995381 DIIS: error= 2.26D-04 at cycle 3. Coeff:-0.920D-01 0.522D+00-0.143D+01 RMSDP=4.74D-05 MaxDP=5.85D-04 Cycle 4 Pass 1 IDiag 1: E=-0.230791351762691D+03 Delta-E= -0.000002987835 DIIS: error= 6.25D-05 at cycle 4. Coeff:-0.102D-01 0.510D-01 0.437D-01-0.108D+01 RMSDP=1.05D-05 MaxDP=1.33D-04 Cycle 5 Pass 1 IDiag 1: E=-0.230791351904137D+03 Delta-E= -0.000000141446 DIIS: error= 2.10D-05 at cycle 5. Coeff: 0.105D-01-0.608D-01 0.204D+00-0.244D+00-0.910D+00 RMSDP=3.12D-06 MaxDP=4.28D-05 Cycle 6 Pass 1 IDiag 1: E=-0.230791351916201D+03 Delta-E= -0.000000012064 DIIS: error= 2.11D-06 at cycle 6. Coeff: 0.343D-03-0.197D-02-0.290D-02 0.406D-01 0.207D-02-0.104D+01 RMSDP=3.18D-07 MaxDP=4.01D-06 Cycle 7 Pass 1 IDiag 1: E=-0.230791351916338D+03 Delta-E= -0.000000000136 DIIS: error= 3.53D-07 at cycle 7. Coeff:-0.269D-03 0.158D-02-0.420D-02 0.140D-02 0.224D-01 0.104D+00 Coeff:-0.113D+01 RMSDP=4.92D-08 MaxDP=4.79D-07 Cycle 8 Pass 1 IDiag 1: E=-0.230791351916341D+03 Delta-E= -0.000000000003 DIIS: error= 1.04D-07 at cycle 8. Coeff:-0.733D-04 0.433D-03-0.988D-03-0.462D-03 0.571D-02 0.448D-01 Coeff:-0.280D+00-0.770D+00 RMSDP=7.90D-09 MaxDP=9.70D-08 SCF Done: E(RHF) = -200.047628896 A.U. after 8 cycles Convg = 0.7904D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000280437018D+02 PE=-5.418675840450D+02 EE= 1.110481884268D+02 Leave Link 502 at Wed Jul 27 18:43:14 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:43:14 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064304951D-01 E2= -0.5407370951D-01 alpha-beta T2 = 0.5892905307D-01 E2= -0.2976203029D+00 beta-beta T2 = 0.1064304951D-01 E2= -0.5407370951D-01 ANorm= 0.1039333994D+01 E2= -0.4057677219D+00 EUMP2= -0.20045339661753D+03 Leave Link 804 at Wed Jul 27 18:43:15 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20540941D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1257513D-02 The Euclidean norm of the A-vectors is 8.0202235D-02 The Euclidean norm of the A-vectors is 3.3017326D-01 RLE energy= -0.4086999249 E3= -0.50540806D-02 EUMP3= -0.20045845070D+03 E4(DQ)= -0.30199723D-02 UMP4(DQ)= -0.20046147067D+03 E4(SDQ)= -0.45551877D-02 UMP4(SDQ)= -0.20046300589D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40867891D+00 E(CORR)= -0.20045630780D+03 NORM(A)= 0.10399308D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4706367D-03 The Euclidean norm of the A-vectors is 1.1868042D-02 The Euclidean norm of the A-vectors is 8.9652946D-02 RLE energy= -0.4150820847 DE(CORR)= -0.41406989D+00 E(CORR)= -0.20046169879D+03 NORM(A)= 0.10419314D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.3704210D-03 The Euclidean norm of the A-vectors is 5.8932871D-03 The Euclidean norm of the A-vectors is 2.5346374D-02 RLE energy= -0.4154696570 DE(CORR)= -0.41509777D+00 E(CORR)= -0.20046272666D+03 NORM(A)= 0.10422660D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7261500D-04 The Euclidean norm of the A-vectors is 9.8207337D-04 The Euclidean norm of the A-vectors is 5.7268399D-03 RLE energy= -0.4155005567 DE(CORR)= -0.41547813D+00 E(CORR)= -0.20046310703D+03 NORM(A)= 0.10423244D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4059550D-04 The Euclidean norm of the A-vectors is 2.6391143D-04 The Euclidean norm of the A-vectors is 1.3290837D-03 RLE energy= -0.4155016279 DE(CORR)= -0.41549981D+00 E(CORR)= -0.20046312871D+03 NORM(A)= 0.10423321D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0549604D-05 The Euclidean norm of the A-vectors is 8.5388190D-05 The Euclidean norm of the A-vectors is 4.8400374D-04 RLE energy= -0.4154999159 DE(CORR)= -0.41550126D+00 E(CORR)= -0.20046313016D+03 NORM(A)= 0.10423332D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4686874D-05 The Euclidean norm of the A-vectors is 2.9026307D-05 The Euclidean norm of the A-vectors is 1.6922892D-04 RLE energy= -0.4155005889 DE(CORR)= -0.41550123D+00 E(CORR)= -0.20046313012D+03 NORM(A)= 0.10423338D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.8940352D-06 The Euclidean norm of the A-vectors is 9.1566264D-06 The Euclidean norm of the A-vectors is 5.7429927D-05 RLE energy= -0.4155009478 DE(CORR)= -0.41550101D+00 E(CORR)= -0.20046312991D+03 NORM(A)= 0.10423340D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.7087221D-06 The Euclidean norm of the A-vectors is 3.3476180D-06 The Euclidean norm of the A-vectors is 1.9647014D-05 RLE energy= -0.4155010528 DE(CORR)= -0.41550108D+00 E(CORR)= -0.20046312997D+03 NORM(A)= 0.10423341D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.6885899D-07 The Euclidean norm of the A-vectors is 1.2775330D-06 The Euclidean norm of the A-vectors is 6.6025322D-06 RLE energy= -0.4155011523 DE(CORR)= -0.41550113D+00 E(CORR)= -0.20046313003D+03 NORM(A)= 0.10423341D+01 Largest amplitude= 3.92D-02 Time for triples= 1.15 seconds. T4(CCSD)= -0.44256564D-02 T5(CCSD)= 0.28935413D-03 CCSD(T)= -0.20046726633D+03 Leave Link 913 at Wed Jul 27 18:43:19 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 2 VARIABLE 1 STEP 1 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:43:19 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 2.683493( 1) 3 3 H 1 0.924501( 2) 2 9.648( 4) 4 4 H 2 0.924249( 3) 1 105.580( 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 2.683493 3 1 0 0.154940 0.000000 0.911425 4 1 0 -0.890289 0.000000 2.931728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.683493 0.000000 3 H 0.924501 1.778829 0.000000 4 H 3.063926 0.924249 2.274670 0.000000 Interatomic angles: F2-F1-H3= 9.6479 F1-F2-H4=105.5798 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 0.036767 1.399730 0.000000 2 9 0 0.036767 -1.283764 0.000000 3 1 0 0.191707 0.488304 0.000000 4 1 0 -0.853522 -1.531998 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 649.1972794 7.1043890 7.0274848 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:43:19 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7418616043 Hartrees. Leave Link 301 at Wed Jul 27 18:43:19 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:43:20 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:43:20 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') Leave Link 401 at Wed Jul 27 18:43:20 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230789491333445D+03 DIIS: error= 3.03D-06 at cycle 1. RMSDP=5.72D-07 MaxDP=7.92D-06 Cycle 2 Pass 1 IDiag 1: E=-0.230789491333928D+03 Delta-E= -0.000000000482 DIIS: error= 6.75D-07 at cycle 2. Coeff: 0.710D-01-0.107D+01 RMSDP=1.47D-07 MaxDP=1.56D-06 Cycle 3 Pass 1 IDiag 1: E=-0.230789491333959D+03 Delta-E= -0.000000000031 DIIS: error= 4.81D-07 at cycle 3. Coeff: 0.578D-01-0.226D+00-0.831D+00 RMSDP=4.13D-08 MaxDP=4.71D-07 Cycle 4 Pass 1 IDiag 1: E=-0.230789491333963D+03 Delta-E= -0.000000000004 DIIS: error= 1.38D-07 at cycle 4. Coeff:-0.123D-01 0.133D+00 0.275D-01-0.115D+01 RMSDP=1.95D-08 MaxDP=2.33D-07 Cycle 5 Pass 1 IDiag 1: E=-0.230789491333964D+03 Delta-E= -0.000000000001 DIIS: error= 2.51D-08 at cycle 5. Coeff:-0.230D-02-0.218D-02 0.442D-01 0.151D+00-0.119D+01 RMSDP=4.25D-09 MaxDP=5.23D-08 SCF Done: E(RHF) = -200.047629730 A.U. after 5 cycles Convg = 0.4251D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000280125325D+02 PE=-5.418638710703D+02 EE= 1.110463672038D+02 Leave Link 502 at Wed Jul 27 18:43:20 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:43:20 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064301376D-01 E2= -0.5407347125D-01 alpha-beta T2 = 0.5892918035D-01 E2= -0.2976200164D+00 beta-beta T2 = 0.1064301376D-01 E2= -0.5407347125D-01 ANorm= 0.1039334021D+01 E2= -0.4057669589D+00 EUMP2= -0.20045339668851D+03 Leave Link 804 at Wed Jul 27 18:43:21 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20540291D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1257228D-02 The Euclidean norm of the A-vectors is 8.0198801D-02 The Euclidean norm of the A-vectors is 3.3016068D-01 RLE energy= -0.4086993897 E3= -0.50542396D-02 EUMP3= -0.20045845093D+03 E4(DQ)= -0.30200618D-02 UMP4(DQ)= -0.20046147099D+03 E4(SDQ)= -0.45552301D-02 UMP4(SDQ)= -0.20046300616D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40867837D+00 E(CORR)= -0.20045630810D+03 NORM(A)= 0.10399309D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4706469D-03 The Euclidean norm of the A-vectors is 1.1867425D-02 The Euclidean norm of the A-vectors is 8.9649540D-02 RLE energy= -0.4150815478 DE(CORR)= -0.41406933D+00 E(CORR)= -0.20046169906D+03 NORM(A)= 0.10419315D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.3704281D-03 The Euclidean norm of the A-vectors is 5.8931062D-03 The Euclidean norm of the A-vectors is 2.5345762D-02 RLE energy= -0.4154691230 DE(CORR)= -0.41509724D+00 E(CORR)= -0.20046272696D+03 NORM(A)= 0.10422661D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7262606D-04 The Euclidean norm of the A-vectors is 9.8205106D-04 The Euclidean norm of the A-vectors is 5.7267205D-03 RLE energy= -0.4155000229 DE(CORR)= -0.41547760D+00 E(CORR)= -0.20046310733D+03 NORM(A)= 0.10423245D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4059548D-04 The Euclidean norm of the A-vectors is 2.6390619D-04 The Euclidean norm of the A-vectors is 1.3290518D-03 RLE energy= -0.4155010940 DE(CORR)= -0.41549928D+00 E(CORR)= -0.20046312901D+03 NORM(A)= 0.10423323D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0552854D-05 The Euclidean norm of the A-vectors is 8.5385620D-05 The Euclidean norm of the A-vectors is 4.8396471D-04 RLE energy= -0.4154993820 DE(CORR)= -0.41550073D+00 E(CORR)= -0.20046313046D+03 NORM(A)= 0.10423333D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4686969D-05 The Euclidean norm of the A-vectors is 2.9025685D-05 The Euclidean norm of the A-vectors is 1.6921538D-04 RLE energy= -0.4155000550 DE(CORR)= -0.41550069D+00 E(CORR)= -0.20046313042D+03 NORM(A)= 0.10423339D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.8944045D-06 The Euclidean norm of the A-vectors is 9.1565858D-06 The Euclidean norm of the A-vectors is 5.7428007D-05 RLE energy= -0.4155004139 DE(CORR)= -0.41550048D+00 E(CORR)= -0.20046313021D+03 NORM(A)= 0.10423341D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.7090495D-06 The Euclidean norm of the A-vectors is 3.3477638D-06 The Euclidean norm of the A-vectors is 1.9649260D-05 RLE energy= -0.4155005189 DE(CORR)= -0.41550054D+00 E(CORR)= -0.20046313027D+03 NORM(A)= 0.10423342D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.6909638D-07 The Euclidean norm of the A-vectors is 1.2778077D-06 The Euclidean norm of the A-vectors is 6.6037426D-06 RLE energy= -0.4155006184 DE(CORR)= -0.41550060D+00 E(CORR)= -0.20046313033D+03 NORM(A)= 0.10423342D+01 Largest amplitude= 3.92D-02 Time for triples= 1.14 seconds. T4(CCSD)= -0.44255227D-02 T5(CCSD)= 0.28934913D-03 CCSD(T)= -0.20046726650D+03 Leave Link 913 at Wed Jul 27 18:43:25 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 2 VARIABLE 2 STEP 1 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:43:25 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 2.683262( 1) 3 3 H 1 0.924737( 2) 2 9.648( 4) 4 4 H 2 0.924249( 3) 1 105.580( 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 2.683262 3 1 0 0.154979 0.000000 0.911658 4 1 0 -0.890289 0.000000 2.931496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.683262 0.000000 3 H 0.924737 1.778370 0.000000 4 H 3.063704 0.924249 2.274276 0.000000 Interatomic angles: F2-F1-H3= 9.6479 F1-F2-H4=105.5798 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 0.036766 1.399625 0.000000 2 9 0 0.036766 -1.283636 0.000000 3 1 0 0.191744 0.487968 0.000000 4 1 0 -0.853524 -1.531871 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 649.1853011 7.1056383 7.0287058 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:43:25 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7427732498 Hartrees. Leave Link 301 at Wed Jul 27 18:43:25 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:43:25 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:43:26 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') Leave Link 401 at Wed Jul 27 18:43:26 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230790391869203D+03 DIIS: error= 3.27D-05 at cycle 1. RMSDP=5.04D-06 MaxDP=8.56D-05 Cycle 2 Pass 1 IDiag 1: E=-0.230790391894586D+03 Delta-E= -0.000000025383 DIIS: error= 6.07D-06 at cycle 2. Coeff: 0.464D-01-0.105D+01 RMSDP=8.84D-07 MaxDP=1.42D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230790391895650D+03 Delta-E= -0.000000001063 DIIS: error= 3.28D-06 at cycle 3. Coeff: 0.454D-01-0.182D+00-0.864D+00 RMSDP=2.39D-07 MaxDP=3.18D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230790391895762D+03 Delta-E= -0.000000000112 DIIS: error= 7.84D-07 at cycle 4. Coeff: 0.556D-02 0.287D-01-0.178D+00-0.857D+00 RMSDP=6.24D-08 MaxDP=6.92D-07 Cycle 5 Pass 1 IDiag 1: E=-0.230790391895771D+03 Delta-E= -0.000000000009 DIIS: error= 9.42D-08 at cycle 5. Coeff:-0.212D-02 0.322D-02 0.531D-01 0.151D+00-0.121D+01 RMSDP=1.96D-08 MaxDP=2.58D-07 Cycle 6 Pass 1 IDiag 1: E=-0.230790391895771D+03 Delta-E= 0.000000000000 DIIS: error= 3.51D-08 at cycle 6. Coeff: 0.758D-04-0.703D-03-0.241D-02 0.670D-02 0.108D+00-0.111D+01 RMSDP=3.35D-09 MaxDP=5.01D-08 SCF Done: E(RHF) = -200.047618646 A.U. after 6 cycles Convg = 0.3353D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000275855847D+02 PE=-5.418655187760D+02 EE= 1.110475412955D+02 Leave Link 502 at Wed Jul 27 18:43:26 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:43:26 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064370738D-01 E2= -0.5407491225D-01 alpha-beta T2 = 0.5893394227D-01 E2= -0.2976283998D+00 beta-beta T2 = 0.1064370738D-01 E2= -0.5407491225D-01 ANorm= 0.1039336980D+01 E2= -0.4057782243D+00 EUMP2= -0.20045339687025D+03 Leave Link 804 at Wed Jul 27 18:43:27 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20543429D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1261925D-02 The Euclidean norm of the A-vectors is 8.0218263D-02 The Euclidean norm of the A-vectors is 3.3022821D-01 RLE energy= -0.4087080182 E3= -0.50519770D-02 EUMP3= -0.20045844885D+03 E4(DQ)= -0.30205247D-02 UMP4(DQ)= -0.20046146937D+03 E4(SDQ)= -0.45562481D-02 UMP4(SDQ)= -0.20046300510D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40868704D+00 E(CORR)= -0.20045630568D+03 NORM(A)= 0.10399335D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4712336D-03 The Euclidean norm of the A-vectors is 1.1870830D-02 The Euclidean norm of the A-vectors is 8.9672521D-02 RLE energy= -0.4150914428 DE(CORR)= -0.41407909D+00 E(CORR)= -0.20046169774D+03 NORM(A)= 0.10419348D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.3712530D-03 The Euclidean norm of the A-vectors is 5.8951728D-03 The Euclidean norm of the A-vectors is 2.5353850D-02 RLE energy= -0.4154791337 DE(CORR)= -0.41510710D+00 E(CORR)= -0.20046272575D+03 NORM(A)= 0.10422695D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7276743D-04 The Euclidean norm of the A-vectors is 9.8252057D-04 The Euclidean norm of the A-vectors is 5.7291956D-03 RLE energy= -0.4155100491 DE(CORR)= -0.41548761D+00 E(CORR)= -0.20046310626D+03 NORM(A)= 0.10423280D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4065110D-04 The Euclidean norm of the A-vectors is 2.6403778D-04 The Euclidean norm of the A-vectors is 1.3298005D-03 RLE energy= -0.4155111217 DE(CORR)= -0.41550930D+00 E(CORR)= -0.20046312795D+03 NORM(A)= 0.10423357D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0574615D-05 The Euclidean norm of the A-vectors is 8.5438566D-05 The Euclidean norm of the A-vectors is 4.8429613D-04 RLE energy= -0.4155094087 DE(CORR)= -0.41551075D+00 E(CORR)= -0.20046312940D+03 NORM(A)= 0.10423368D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4692627D-05 The Euclidean norm of the A-vectors is 2.9042660D-05 The Euclidean norm of the A-vectors is 1.6932723D-04 RLE energy= -0.4155100820 DE(CORR)= -0.41551072D+00 E(CORR)= -0.20046312937D+03 NORM(A)= 0.10423374D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.8948174D-06 The Euclidean norm of the A-vectors is 9.1609214D-06 The Euclidean norm of the A-vectors is 5.7462798D-05 RLE energy= -0.4155104412 DE(CORR)= -0.41551050D+00 E(CORR)= -0.20046312915D+03 NORM(A)= 0.10423376D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.7089003D-06 The Euclidean norm of the A-vectors is 3.3487764D-06 The Euclidean norm of the A-vectors is 1.9655098D-05 RLE energy= -0.4155105462 DE(CORR)= -0.41551057D+00 E(CORR)= -0.20046312922D+03 NORM(A)= 0.10423377D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.6869858D-07 The Euclidean norm of the A-vectors is 1.2775264D-06 The Euclidean norm of the A-vectors is 6.6034909D-06 RLE energy= -0.4155106458 DE(CORR)= -0.41551063D+00 E(CORR)= -0.20046312927D+03 NORM(A)= 0.10423377D+01 Largest amplitude= 3.91D-02 Time for triples= 1.15 seconds. T4(CCSD)= -0.44263736D-02 T5(CCSD)= 0.28942971D-03 CCSD(T)= -0.20046726622D+03 Leave Link 913 at Wed Jul 27 18:43:30 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH FORWARD-DIFFERENCES NOT ACCURATE ENOUGH FOR VARIABLE 2 SWITCHING TO CENTRAL-DIFFERENCES NUMERICALLY ESTIMATING GRADIENTS ITERATION 2 VARIABLE 2 STEP 2 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:43:30 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 2.683262( 1) 3 3 H 1 0.924266( 2) 2 9.648( 4) 4 4 H 2 0.924249( 3) 1 105.580( 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 2.683262 3 1 0 0.154900 0.000000 0.911193 4 1 0 -0.890289 0.000000 2.931496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.683262 0.000000 3 H 0.924266 1.778826 0.000000 4 H 3.063704 0.924249 2.274653 0.000000 Interatomic angles: F2-F1-H3= 9.6479 F1-F2-H4=105.5798 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 0.036769 1.399602 0.000000 2 9 0 0.036769 -1.283659 0.000000 3 1 0 0.191669 0.488409 0.000000 4 1 0 -0.853520 -1.531894 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 649.2097115 7.1055951 7.0286664 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:43:30 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7446735477 Hartrees. Leave Link 301 at Wed Jul 27 18:43:31 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:43:31 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:43:31 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') Leave Link 401 at Wed Jul 27 18:43:31 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230792312474671D+03 DIIS: error= 6.22D-05 at cycle 1. RMSDP=9.70D-06 MaxDP=1.67D-04 Cycle 2 Pass 1 IDiag 1: E=-0.230792312569847D+03 Delta-E= -0.000000095177 DIIS: error= 1.16D-05 at cycle 2. Coeff: 0.450D-01-0.104D+01 RMSDP=1.74D-06 MaxDP=2.70D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230792312574070D+03 Delta-E= -0.000000004223 DIIS: error= 7.17D-06 at cycle 3. Coeff: 0.459D-01-0.174D+00-0.872D+00 RMSDP=4.88D-07 MaxDP=7.22D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230792312574529D+03 Delta-E= -0.000000000459 DIIS: error= 1.70D-06 at cycle 4. Coeff: 0.571D-02 0.325D-01-0.180D+00-0.858D+00 RMSDP=1.34D-07 MaxDP=1.57D-06 Cycle 5 Pass 1 IDiag 1: E=-0.230792312574567D+03 Delta-E= -0.000000000038 DIIS: error= 2.88D-07 at cycle 5. Coeff:-0.240D-02 0.315D-02 0.582D-01 0.172D+00-0.123D+01 RMSDP=4.62D-08 MaxDP=6.61D-07 Cycle 6 Pass 1 IDiag 1: E=-0.230792312574570D+03 Delta-E= -0.000000000003 DIIS: error= 5.10D-08 at cycle 6. Coeff: 0.141D-03-0.902D-03-0.393D-02 0.396D-02 0.137D+00-0.114D+01 RMSDP=6.87D-09 MaxDP=9.18D-08 SCF Done: E(RHF) = -200.047639027 A.U. after 6 cycles Convg = 0.6867D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000285038872D+02 PE=-5.418696454738D+02 EE= 1.110488290121D+02 Leave Link 502 at Wed Jul 27 18:43:32 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:43:32 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064239135D-01 E2= -0.5407250621D-01 alpha-beta T2 = 0.5892416317D-01 E2= -0.2976122020D+00 beta-beta T2 = 0.1064239135D-01 E2= -0.5407250621D-01 ANorm= 0.1039331009D+01 E2= -0.4057572144D+00 EUMP2= -0.20045339624129D+03 Leave Link 804 at Wed Jul 27 18:43:32 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20538457D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1253106D-02 The Euclidean norm of the A-vectors is 8.0186206D-02 The Euclidean norm of the A-vectors is 3.3011830D-01 RLE energy= -0.4086918257 E3= -0.50561838D-02 EUMP3= -0.20045845243D+03 E4(DQ)= -0.30194196D-02 UMP4(DQ)= -0.20046147184D+03 E4(SDQ)= -0.45541275D-02 UMP4(SDQ)= -0.20046300655D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40867077D+00 E(CORR)= -0.20045630980D+03 NORM(A)= 0.10399280D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4700404D-03 The Euclidean norm of the A-vectors is 1.1865256D-02 The Euclidean norm of the A-vectors is 8.9633379D-02 RLE energy= -0.4150727209 DE(CORR)= -0.41406069D+00 E(CORR)= -0.20046169972D+03 NORM(A)= 0.10419281D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.3695902D-03 The Euclidean norm of the A-vectors is 5.8914031D-03 The Euclidean norm of the A-vectors is 2.5338902D-02 RLE energy= -0.4154601747 DE(CORR)= -0.41508843D+00 E(CORR)= -0.20046272745D+03 NORM(A)= 0.10422624D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7246287D-04 The Euclidean norm of the A-vectors is 9.8162677D-04 The Euclidean norm of the A-vectors is 5.7244866D-03 RLE energy= -0.4154910587 DE(CORR)= -0.41546864D+00 E(CORR)= -0.20046310767D+03 NORM(A)= 0.10423208D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4054000D-04 The Euclidean norm of the A-vectors is 2.6378526D-04 The Euclidean norm of the A-vectors is 1.3283678D-03 RLE energy= -0.4154921285 DE(CORR)= -0.41549031D+00 E(CORR)= -0.20046312934D+03 NORM(A)= 0.10423285D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0524663D-05 The Euclidean norm of the A-vectors is 8.5337909D-05 The Euclidean norm of the A-vectors is 4.8371173D-04 RLE energy= -0.4154904175 DE(CORR)= -0.41549176D+00 E(CORR)= -0.20046313079D+03 NORM(A)= 0.10423296D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4681145D-05 The Euclidean norm of the A-vectors is 2.9010000D-05 The Euclidean norm of the A-vectors is 1.6913084D-04 RLE energy= -0.4154910900 DE(CORR)= -0.41549173D+00 E(CORR)= -0.20046313075D+03 NORM(A)= 0.10423302D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.8932629D-06 The Euclidean norm of the A-vectors is 9.1523483D-06 The Euclidean norm of the A-vectors is 5.7397151D-05 RLE energy= -0.4154914487 DE(CORR)= -0.41549151D+00 E(CORR)= -0.20046313054D+03 NORM(A)= 0.10423304D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.7085526D-06 The Euclidean norm of the A-vectors is 3.3464721D-06 The Euclidean norm of the A-vectors is 1.9638945D-05 RLE energy= -0.4154915537 DE(CORR)= -0.41549158D+00 E(CORR)= -0.20046313061D+03 NORM(A)= 0.10423305D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.6902348D-07 The Euclidean norm of the A-vectors is 1.2775470D-06 The Euclidean norm of the A-vectors is 6.6015451D-06 RLE energy= -0.4154916531 DE(CORR)= -0.41549163D+00 E(CORR)= -0.20046313066D+03 NORM(A)= 0.10423305D+01 Largest amplitude= 3.92D-02 Time for triples= 1.14 seconds. T4(CCSD)= -0.44249397D-02 T5(CCSD)= 0.28927865D-03 CCSD(T)= -0.20046726632D+03 Leave Link 913 at Wed Jul 27 18:43:36 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 2 VARIABLE 3 STEP 1 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:43:36 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 2.683262( 1) 3 3 H 1 0.924501( 2) 2 9.648( 4) 4 4 H 2 0.924485( 3) 1 105.580( 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 2.683262 3 1 0 0.154940 0.000000 0.911425 4 1 0 -0.890517 0.000000 2.931559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.683262 0.000000 3 H 0.924501 1.778598 0.000000 4 H 3.063831 0.924485 2.274625 0.000000 Interatomic angles: F2-F1-H3= 9.6479 F1-F2-H4=105.5798 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 0.036779 1.399617 0.000000 2 9 0 0.036779 -1.283645 0.000000 3 1 0 0.191718 0.488192 0.000000 4 1 0 -0.853738 -1.531943 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 648.8789780 7.1055951 7.0286276 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:43:36 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7423267759 Hartrees. Leave Link 301 at Wed Jul 27 18:43:36 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:43:37 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:43:37 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') Leave Link 401 at Wed Jul 27 18:43:37 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230789945419905D+03 DIIS: error= 3.15D-05 at cycle 1. RMSDP=6.87D-06 MaxDP=8.76D-05 Cycle 2 Pass 1 IDiag 1: E=-0.230789945467824D+03 Delta-E= -0.000000047920 DIIS: error= 5.98D-06 at cycle 2. Coeff: 0.551D-01-0.106D+01 RMSDP=1.18D-06 MaxDP=1.43D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230789945469765D+03 Delta-E= -0.000000001941 DIIS: error= 3.50D-06 at cycle 3. Coeff: 0.403D-01-0.149D+00-0.892D+00 RMSDP=3.09D-07 MaxDP=3.58D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230789945469947D+03 Delta-E= -0.000000000182 DIIS: error= 9.31D-07 at cycle 4. Coeff: 0.490D-02 0.328D-01-0.201D+00-0.837D+00 RMSDP=8.60D-08 MaxDP=8.03D-07 Cycle 5 Pass 1 IDiag 1: E=-0.230789945469965D+03 Delta-E= -0.000000000018 DIIS: error= 1.81D-07 at cycle 5. Coeff:-0.243D-02 0.206D-02 0.720D-01 0.202D+00-0.127D+01 RMSDP=3.53D-08 MaxDP=3.66D-07 Cycle 6 Pass 1 IDiag 1: E=-0.230789945469967D+03 Delta-E= -0.000000000002 DIIS: error= 3.21D-08 at cycle 6. Coeff: 0.723D-03-0.129D-02-0.218D-01-0.436D-01 0.454D+00-0.139D+01 RMSDP=6.48D-09 MaxDP=6.61D-08 SCF Done: E(RHF) = -200.047618694 A.U. after 6 cycles Convg = 0.6476D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000275615123D+02 PE=-5.418647953295D+02 EE= 1.110472883472D+02 Leave Link 502 at Wed Jul 27 18:43:38 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:43:38 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064368792D-01 E2= -0.5407469228D-01 alpha-beta T2 = 0.5893437923D-01 E2= -0.2976284883D+00 beta-beta T2 = 0.1064368792D-01 E2= -0.5407469228D-01 ANorm= 0.1039337171D+01 E2= -0.4057778729D+00 EUMP2= -0.20045339656695D+03 Leave Link 804 at Wed Jul 27 18:43:38 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20542687D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1262078D-02 The Euclidean norm of the A-vectors is 8.0217192D-02 The Euclidean norm of the A-vectors is 3.3022707D-01 RLE energy= -0.4087079158 E3= -0.50521504D-02 EUMP3= -0.20045844872D+03 E4(DQ)= -0.30206980D-02 UMP4(DQ)= -0.20046146942D+03 E4(SDQ)= -0.45564271D-02 UMP4(SDQ)= -0.20046300514D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40868693D+00 E(CORR)= -0.20045630562D+03 NORM(A)= 0.10399338D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4713646D-03 The Euclidean norm of the A-vectors is 1.1870033D-02 The Euclidean norm of the A-vectors is 8.9671300D-02 RLE energy= -0.4150914620 DE(CORR)= -0.41407905D+00 E(CORR)= -0.20046169774D+03 NORM(A)= 0.10419352D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.3714669D-03 The Euclidean norm of the A-vectors is 5.8952780D-03 The Euclidean norm of the A-vectors is 2.5354359D-02 RLE energy= -0.4154791816 DE(CORR)= -0.41510713D+00 E(CORR)= -0.20046272582D+03 NORM(A)= 0.10422700D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7283236D-04 The Euclidean norm of the A-vectors is 9.8248649D-04 The Euclidean norm of the A-vectors is 5.7290108D-03 RLE energy= -0.4155100999 DE(CORR)= -0.41548766D+00 E(CORR)= -0.20046310635D+03 NORM(A)= 0.10423284D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4069788D-04 The Euclidean norm of the A-vectors is 2.6407792D-04 The Euclidean norm of the A-vectors is 1.3298479D-03 RLE energy= -0.4155111727 DE(CORR)= -0.41550935D+00 E(CORR)= -0.20046312805D+03 NORM(A)= 0.10423362D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0594018D-05 The Euclidean norm of the A-vectors is 8.5461285D-05 The Euclidean norm of the A-vectors is 4.8438503D-04 RLE energy= -0.4155094589 DE(CORR)= -0.41551080D+00 E(CORR)= -0.20046312950D+03 NORM(A)= 0.10423372D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4700555D-05 The Euclidean norm of the A-vectors is 2.9053031D-05 The Euclidean norm of the A-vectors is 1.6939571D-04 RLE energy= -0.4155101326 DE(CORR)= -0.41551077D+00 E(CORR)= -0.20046312946D+03 NORM(A)= 0.10423378D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.8988047D-06 The Euclidean norm of the A-vectors is 9.1653376D-06 The Euclidean norm of the A-vectors is 5.7490923D-05 RLE energy= -0.4155104919 DE(CORR)= -0.41551055D+00 E(CORR)= -0.20046312925D+03 NORM(A)= 0.10423381D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.7112400D-06 The Euclidean norm of the A-vectors is 3.3516437D-06 The Euclidean norm of the A-vectors is 1.9670614D-05 RLE energy= -0.4155105970 DE(CORR)= -0.41551062D+00 E(CORR)= -0.20046312932D+03 NORM(A)= 0.10423382D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.7014348D-07 The Euclidean norm of the A-vectors is 1.2796633D-06 The Euclidean norm of the A-vectors is 6.6128742D-06 RLE energy= -0.4155106967 DE(CORR)= -0.41551068D+00 E(CORR)= -0.20046312937D+03 NORM(A)= 0.10423382D+01 Largest amplitude= 3.92D-02 Time for triples= 1.14 seconds. T4(CCSD)= -0.44262554D-02 T5(CCSD)= 0.28943910D-03 CCSD(T)= -0.20046726619D+03 Leave Link 913 at Wed Jul 27 18:43:42 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 2 VARIABLE 4 STEP 1 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:43:42 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 2.683262( 1) 3 3 H 1 0.924501( 2) 2 9.674( 4) 4 4 H 2 0.924249( 3) 1 105.580( 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 2.683262 3 1 0 0.155360 0.000000 0.911354 4 1 0 -0.890289 0.000000 2.931496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.683262 0.000000 3 H 0.924501 1.778706 0.000000 4 H 3.063704 0.924249 2.274722 0.000000 Interatomic angles: F2-F1-H3= 9.6743 F1-F2-H4=105.5798 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 0.036746 1.399610 0.000000 2 9 0 0.036746 -1.283651 0.000000 3 1 0 0.192107 0.488256 0.000000 4 1 0 -0.853543 -1.531886 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 649.0819393 7.1056092 7.0286652 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:43:42 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7435340165 Hartrees. Leave Link 301 at Wed Jul 27 18:43:42 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:43:43 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:43:43 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') Leave Link 401 at Wed Jul 27 18:43:43 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230791163678622D+03 DIIS: error= 3.55D-05 at cycle 1. RMSDP=7.13D-06 MaxDP=9.23D-05 Cycle 2 Pass 1 IDiag 1: E=-0.230791163735520D+03 Delta-E= -0.000000056898 DIIS: error= 9.14D-06 at cycle 2. Coeff: 0.146D+00-0.115D+01 RMSDP=1.79D-06 MaxDP=2.73D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230791163739553D+03 Delta-E= -0.000000004033 DIIS: error= 4.06D-06 at cycle 3. Coeff: 0.506D-01-0.148D+00-0.903D+00 RMSDP=4.40D-07 MaxDP=5.38D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230791163739934D+03 Delta-E= -0.000000000382 DIIS: error= 1.37D-06 at cycle 4. Coeff:-0.892D-02 0.992D-01-0.100D+00-0.990D+00 RMSDP=2.01D-07 MaxDP=2.15D-06 Cycle 5 Pass 1 IDiag 1: E=-0.230791163740009D+03 Delta-E= -0.000000000075 DIIS: error= 4.62D-07 at cycle 5. Coeff:-0.498D-02 0.944D-02 0.121D+00 0.914D-01-0.122D+01 RMSDP=9.05D-08 MaxDP=1.10D-06 Cycle 6 Pass 1 IDiag 1: E=-0.230791163740018D+03 Delta-E= -0.000000000009 DIIS: error= 7.87D-08 at cycle 6. Coeff: 0.123D-02-0.520D-02-0.198D-01 0.867D-02 0.275D+00-0.126D+01 RMSDP=1.44D-08 MaxDP=2.02D-07 Cycle 7 Pass 1 IDiag 1: E=-0.230791163740019D+03 Delta-E= 0.000000000000 DIIS: error= 2.05D-08 at cycle 7. Coeff: 0.407D-03-0.152D-02-0.703D-02-0.945D-03 0.938D-01-0.292D+00 Coeff:-0.793D+00 RMSDP=1.53D-09 MaxDP=2.08D-08 SCF Done: E(RHF) = -200.047629723 A.U. after 7 cycles Convg = 0.1533D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000280384191D+02 PE=-5.418673079435D+02 EE= 1.110481057844D+02 Leave Link 502 at Wed Jul 27 18:43:43 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:43:43 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064299594D-01 E2= -0.5407353558D-01 alpha-beta T2 = 0.5892886935D-01 E2= -0.2976197120D+00 beta-beta T2 = 0.1064299594D-01 E2= -0.5407353558D-01 ANorm= 0.1039333855D+01 E2= -0.4057667832D+00 EUMP2= -0.20045339650664D+03 Leave Link 804 at Wed Jul 27 18:43:44 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20540455D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1256870D-02 The Euclidean norm of the A-vectors is 8.0201499D-02 The Euclidean norm of the A-vectors is 3.3017232D-01 RLE energy= -0.4086992078 E3= -0.50542457D-02 EUMP3= -0.20045845075D+03 E4(DQ)= -0.30199931D-02 UMP4(DQ)= -0.20046147075D+03 E4(SDQ)= -0.45551374D-02 UMP4(SDQ)= -0.20046300589D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40867819D+00 E(CORR)= -0.20045630791D+03 NORM(A)= 0.10399307D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4707016D-03 The Euclidean norm of the A-vectors is 1.1867978D-02 The Euclidean norm of the A-vectors is 8.9653308D-02 RLE energy= -0.4150812987 DE(CORR)= -0.41406909D+00 E(CORR)= -0.20046169881D+03 NORM(A)= 0.10419313D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.3703558D-03 The Euclidean norm of the A-vectors is 5.8931720D-03 The Euclidean norm of the A-vectors is 2.5346157D-02 RLE energy= -0.4154688657 DE(CORR)= -0.41509699D+00 E(CORR)= -0.20046272671D+03 NORM(A)= 0.10422659D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7266061D-04 The Euclidean norm of the A-vectors is 9.8214452D-04 The Euclidean norm of the A-vectors is 5.7271359D-03 RLE energy= -0.4154997646 DE(CORR)= -0.41547734D+00 E(CORR)= -0.20046310706D+03 NORM(A)= 0.10423242D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4061688D-04 The Euclidean norm of the A-vectors is 2.6394343D-04 The Euclidean norm of the A-vectors is 1.3292400D-03 RLE energy= -0.4155008358 DE(CORR)= -0.41549902D+00 E(CORR)= -0.20046312874D+03 NORM(A)= 0.10423320D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0560690D-05 The Euclidean norm of the A-vectors is 8.5407093D-05 The Euclidean norm of the A-vectors is 4.8409343D-04 RLE energy= -0.4154991237 DE(CORR)= -0.41550047D+00 E(CORR)= -0.20046313019D+03 NORM(A)= 0.10423330D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4690519D-05 The Euclidean norm of the A-vectors is 2.9033092D-05 The Euclidean norm of the A-vectors is 1.6926092D-04 RLE energy= -0.4154997966 DE(CORR)= -0.41550043D+00 E(CORR)= -0.20046313016D+03 NORM(A)= 0.10423336D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.8954988D-06 The Euclidean norm of the A-vectors is 9.1590471D-06 The Euclidean norm of the A-vectors is 5.7440333D-05 RLE energy= -0.4155001556 DE(CORR)= -0.41550022D+00 E(CORR)= -0.20046312994D+03 NORM(A)= 0.10423339D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.7095608D-06 The Euclidean norm of the A-vectors is 3.3488029D-06 The Euclidean norm of the A-vectors is 1.9652089D-05 RLE energy= -0.4155002607 DE(CORR)= -0.41550029D+00 E(CORR)= -0.20046313001D+03 NORM(A)= 0.10423340D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.6921494D-07 The Euclidean norm of the A-vectors is 1.2781424D-06 The Euclidean norm of the A-vectors is 6.6052467D-06 RLE energy= -0.4155003602 DE(CORR)= -0.41550034D+00 E(CORR)= -0.20046313006D+03 NORM(A)= 0.10423340D+01 Largest amplitude= 3.91D-02 Time for triples= 1.16 seconds. T4(CCSD)= -0.44255324D-02 T5(CCSD)= 0.28934016D-03 CCSD(T)= -0.20046726626D+03 Leave Link 913 at Wed Jul 27 18:43:48 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 2 VARIABLE 5 STEP 1 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:43:48 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 2.683262( 1) 3 3 H 1 0.924501( 2) 2 9.648( 4) 4 4 H 2 0.924249( 3) 1 105.604( 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 2.683262 3 1 0 0.154940 0.000000 0.911425 4 1 0 -0.890183 0.000000 2.931878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.683262 0.000000 3 H 0.924501 1.778598 0.000000 4 H 3.064039 0.924249 2.274755 0.000000 Interatomic angles: F2-F1-H3= 9.6479 F1-F2-H4=105.6043 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 0.036762 1.399633 0.000000 2 9 0 0.036762 -1.283629 0.000000 3 1 0 0.191702 0.488207 0.000000 4 1 0 -0.853421 -1.532245 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 649.3589446 7.1054961 7.0285871 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:43:48 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7435237919 Hartrees. Leave Link 301 at Wed Jul 27 18:43:48 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:43:48 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:43:49 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') Leave Link 401 at Wed Jul 27 18:43:49 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230791153113718D+03 DIIS: error= 3.56D-05 at cycle 1. RMSDP=7.28D-06 MaxDP=9.26D-05 Cycle 2 Pass 1 IDiag 1: E=-0.230791153177504D+03 Delta-E= -0.000000063786 DIIS: error= 9.15D-06 at cycle 2. Coeff: 0.262D+00-0.126D+01 RMSDP=2.30D-06 MaxDP=3.03D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230791153183112D+03 Delta-E= -0.000000005608 DIIS: error= 1.86D-06 at cycle 3. Coeff:-0.750D-01 0.427D+00-0.135D+01 RMSDP=4.93D-07 MaxDP=4.52D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230791153183477D+03 Delta-E= -0.000000000365 DIIS: error= 8.89D-07 at cycle 4. Coeff:-0.306D-01 0.160D+00-0.204D+00-0.926D+00 RMSDP=1.34D-07 MaxDP=1.16D-06 Cycle 5 Pass 1 IDiag 1: E=-0.230791153183506D+03 Delta-E= -0.000000000029 DIIS: error= 2.96D-07 at cycle 5. Coeff: 0.104D-01-0.590D-01 0.206D+00-0.523D-01-0.111D+01 RMSDP=5.71D-08 MaxDP=5.57D-07 Cycle 6 Pass 1 IDiag 1: E=-0.230791153183509D+03 Delta-E= -0.000000000003 DIIS: error= 2.80D-08 at cycle 6. Coeff: 0.695D-03-0.398D-02-0.335D-03 0.325D-01 0.280D-01-0.106D+01 RMSDP=4.92D-09 MaxDP=5.51D-08 SCF Done: E(RHF) = -200.047629392 A.U. after 6 cycles Convg = 0.4924D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000280448522D+02 PE=-5.418672793949D+02 EE= 1.110480813592D+02 Leave Link 502 at Wed Jul 27 18:43:49 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:43:49 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064299556D-01 E2= -0.5407359951D-01 alpha-beta T2 = 0.5892880781D-01 E2= -0.2976198121D+00 beta-beta T2 = 0.1064299556D-01 E2= -0.5407359951D-01 ANorm= 0.1039333825D+01 E2= -0.4057670111D+00 EUMP2= -0.20045339640270D+03 Leave Link 804 at Wed Jul 27 18:43:50 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20540656D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1256293D-02 The Euclidean norm of the A-vectors is 8.0201616D-02 The Euclidean norm of the A-vectors is 3.3017367D-01 RLE energy= -0.4086994328 E3= -0.50542612D-02 EUMP3= -0.20045845066D+03 E4(DQ)= -0.30199606D-02 UMP4(DQ)= -0.20046147062D+03 E4(SDQ)= -0.45550820D-02 UMP4(SDQ)= -0.20046300575D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40867841D+00 E(CORR)= -0.20045630780D+03 NORM(A)= 0.10399306D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4706528D-03 The Euclidean norm of the A-vectors is 1.1867764D-02 The Euclidean norm of the A-vectors is 8.9652257D-02 RLE energy= -0.4150814999 DE(CORR)= -0.41406928D+00 E(CORR)= -0.20046169868D+03 NORM(A)= 0.10419312D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.3701308D-03 The Euclidean norm of the A-vectors is 5.8928799D-03 The Euclidean norm of the A-vectors is 2.5345221D-02 RLE energy= -0.4154690556 DE(CORR)= -0.41509719D+00 E(CORR)= -0.20046272658D+03 NORM(A)= 0.10422658D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7262411D-04 The Euclidean norm of the A-vectors is 9.8198830D-04 The Euclidean norm of the A-vectors is 5.7262996D-03 RLE energy= -0.4154999535 DE(CORR)= -0.41547753D+00 E(CORR)= -0.20046310692D+03 NORM(A)= 0.10423242D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4058814D-04 The Euclidean norm of the A-vectors is 2.6389627D-04 The Euclidean norm of the A-vectors is 1.3289729D-03 RLE energy= -0.4155010245 DE(CORR)= -0.41549921D+00 E(CORR)= -0.20046312860D+03 NORM(A)= 0.10423319D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0553568D-05 The Euclidean norm of the A-vectors is 8.5389221D-05 The Euclidean norm of the A-vectors is 4.8398689D-04 RLE energy= -0.4154993125 DE(CORR)= -0.41550066D+00 E(CORR)= -0.20046313005D+03 NORM(A)= 0.10423330D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4688793D-05 The Euclidean norm of the A-vectors is 2.9028978D-05 The Euclidean norm of the A-vectors is 1.6924519D-04 RLE energy= -0.4154999855 DE(CORR)= -0.41550062D+00 E(CORR)= -0.20046313001D+03 NORM(A)= 0.10423335D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.8950834D-06 The Euclidean norm of the A-vectors is 9.1576577D-06 The Euclidean norm of the A-vectors is 5.7437136D-05 RLE energy= -0.4155003444 DE(CORR)= -0.41550041D+00 E(CORR)= -0.20046312980D+03 NORM(A)= 0.10423338D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.7094493D-06 The Euclidean norm of the A-vectors is 3.3484750D-06 The Euclidean norm of the A-vectors is 1.9651164D-05 RLE energy= -0.4155004495 DE(CORR)= -0.41550047D+00 E(CORR)= -0.20046312987D+03 NORM(A)= 0.10423339D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.6924136D-07 The Euclidean norm of the A-vectors is 1.2781601D-06 The Euclidean norm of the A-vectors is 6.6052910D-06 RLE energy= -0.4155005490 DE(CORR)= -0.41550053D+00 E(CORR)= -0.20046312992D+03 NORM(A)= 0.10423339D+01 Largest amplitude= 3.91D-02 Time for triples= 1.15 seconds. T4(CCSD)= -0.44255627D-02 T5(CCSD)= 0.28933088D-03 CCSD(T)= -0.20046726615D+03 Leave Link 913 at Wed Jul 27 18:43:53 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH GRADIENT ESTIMATION COMPLETE Hessian updated using Powell update ITERATION 3 HESSIAN EIGENVECTORS AND EIGENVALUES 1 2 3 4 5 EIGENVALUES -- 0.00193 0.01311 0.04540 0.60070 0.62327 1 r1 0.05514 0.99784 0.03552 -0.00138 0.00390 2 r2 0.00242 0.00134 -0.00325 0.99997 0.00634 3 r3 -0.00359 -0.00341 -0.00869 -0.00636 0.99993 4 a1 -0.43789 -0.00782 0.89896 0.00395 0.00624 5 a2 0.89732 -0.06515 0.43648 -0.00071 0.00679 MINIMUM SEARCH. TAKING SIMPLE RFO STEP SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL MODES VALUE TAKEN LAMDA= -0.00005536 STEP TAKEN. STEPSIZE IS 0.145220 CURRENT PARAMETER VALUES (INTERNAL COORDINATES) I X GRADIENT DISPLACEMENT NEWX 1 5.070629 -0.000394 0.023891 5.094520 2 1.747054 0.000118 -0.000477 1.746577 3 1.746577 0.000182 0.000160 1.746737 4 0.168387 0.000152 0.055752 0.224139 5 1.842715 0.000412 -0.131945 1.710769 ITEM VALUE THRESHOLD CONVERGED? MAXIMUM FORCE 0.000412 0.000450 YES RMS FORCE 0.000281 0.000300 YES MAXIMUM DISPLACEMENT 0.131945 0.001800 NO RMS DISPLACEMENT 0.064944 0.001200 NO PREDICTED CHANGE IN ENERGY -0.000028 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:43:54 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 2.695904( 1) 3 3 H 1 0.924249( 2) 2 12.842( 4) 4 4 H 2 0.924333( 3) 1 98.020( 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 2.695904 3 1 0 0.205430 0.000000 0.901130 4 1 0 -0.915293 0.000000 2.824864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.695904 0.000000 3 H 0.924249 1.806493 0.000000 4 H 2.969447 0.924333 2.226381 0.000000 Interatomic angles: F2-F1-H3= 12.8422 F1-F2-H4= 98.0199 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 0.035493 1.399456 0.000000 2 9 0 0.035493 -1.296448 0.000000 3 1 0 0.240923 0.498327 0.000000 4 1 0 -0.879800 -1.425407 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 598.2078386 7.0740683 6.9913920 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:43:54 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.6827649412 Hartrees. Leave Link 301 at Wed Jul 27 18:43:54 2005, MaxMem= 20000000 cpu: 0.1 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:43:54 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:43:55 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') Leave Link 401 at Wed Jul 27 18:43:55 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230726716680639D+03 DIIS: error= 9.34D-03 at cycle 1. T= 796. Gap= 0.758 NK=0 IS= 1 IE= 38 NO(<0.9)= 0 NV(>0.1)= 0 10.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.64D-03 MaxDP=2.64D-02 Cycle 2 Pass 1 IDiag 1: E=-0.230730034292834D+03 Delta-E= -0.003317612195 DIIS: error= 2.67D-03 at cycle 2. Coeff: 0.247D+00-0.125D+01 T= 633. Gap= 0.760 NK=0 IS= 1 IE= 38 NO(<0.9)= 0 NV(>0.1)= 0 10.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=5.08D-04 MaxDP=8.49D-03 Cycle 3 Pass 1 IDiag 1: E=-0.230730319637829D+03 Delta-E= -0.000285344995 DIIS: error= 6.03D-04 at cycle 3. Coeff: 0.221D-01-0.315D-01-0.991D+00 RMSDP=9.39D-05 MaxDP=1.07D-03 Cycle 4 Pass 1 IDiag 1: E=-0.230730338565214D+03 Delta-E= -0.000018927385 DIIS: error= 3.21D-04 at cycle 4. Coeff:-0.437D-01 0.231D+00-0.137D+00-0.105D+01 RMSDP=5.61D-05 MaxDP=6.00D-04 Cycle 5 Pass 1 IDiag 1: E=-0.230730343372466D+03 Delta-E= -0.000004807252 DIIS: error= 8.14D-05 at cycle 5. Coeff: 0.731D-02-0.432D-01 0.110D+00 0.208D+00-0.128D+01 RMSDP=1.69D-05 MaxDP=2.23D-04 Cycle 6 Pass 1 IDiag 1: E=-0.230730343652889D+03 Delta-E= -0.000000280423 DIIS: error= 1.02D-05 at cycle 6. Coeff: 0.154D-02-0.854D-02 0.232D-02 0.360D-01 0.244D-01-0.106D+01 RMSDP=1.60D-06 MaxDP=2.15D-05 Cycle 7 Pass 1 IDiag 1: E=-0.230730343655919D+03 Delta-E= -0.000000003030 DIIS: error= 2.78D-06 at cycle 7. Coeff: 0.680D-04-0.321D-03-0.214D-02 0.729D-03 0.336D-01-0.155D+00 Coeff:-0.876D+00 RMSDP=2.23D-07 MaxDP=2.84D-06 Cycle 8 Pass 1 IDiag 1: E=-0.230730343656024D+03 Delta-E= -0.000000000104 DIIS: error= 8.61D-07 at cycle 8. Coeff:-0.131D-03 0.745D-03-0.403D-03-0.320D-02 0.155D-02 0.868D-01 Coeff:-0.134D+00-0.951D+00 RMSDP=6.97D-08 MaxDP=7.82D-07 Cycle 9 Pass 1 IDiag 1: E=-0.230730343656034D+03 Delta-E= -0.000000000011 DIIS: error= 1.02D-07 at cycle 9. Coeff: 0.399D-04-0.228D-03 0.158D-03 0.985D-03-0.106D-02-0.246D-01 Coeff: 0.549D-01 0.307D+00-0.134D+01 RMSDP=1.77D-08 MaxDP=2.10D-07 Cycle 10 Pass 1 IDiag 1: E=-0.230730343656035D+03 Delta-E= -0.000000000001 DIIS: error= 2.63D-08 at cycle 10. Coeff:-0.100D-05 0.536D-05-0.145D-04-0.221D-04 0.153D-03-0.222D-04 Coeff:-0.406D-02-0.735D-02 0.280D+00-0.127D+01 RMSDP=4.90D-09 MaxDP=5.96D-08 SCF Done: E(RHF) = -200.047578715 A.U. after 10 cycles Convg = 0.4902D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000257339623D+02 PE=-5.417283649980D+02 EE= 1.109722873796D+02 Leave Link 502 at Wed Jul 27 18:43:55 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:43:55 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1065172891D-01 E2= -0.5407379837D-01 alpha-beta T2 = 0.5898833054D-01 E2= -0.2976813679D+00 beta-beta T2 = 0.1065172891D-01 E2= -0.5407379837D-01 ANorm= 0.1039370862D+01 E2= -0.4058289647D+00 EUMP2= -0.20045340767954D+03 Leave Link 804 at Wed Jul 27 18:43:55 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20529245D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1552714D-02 The Euclidean norm of the A-vectors is 8.0054364D-02 The Euclidean norm of the A-vectors is 3.2896038D-01 RLE energy= -0.4087334396 E3= -0.50270398D-02 EUMP3= -0.20045843472D+03 E4(DQ)= -0.30312986D-02 UMP4(DQ)= -0.20046146602D+03 E4(SDQ)= -0.45848461D-02 UMP4(SDQ)= -0.20046301957D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40871282D+00 E(CORR)= -0.20045629154D+03 NORM(A)= 0.10399710D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4738169D-03 The Euclidean norm of the A-vectors is 1.1914594D-02 The Euclidean norm of the A-vectors is 8.9677682D-02 RLE energy= -0.4151353725 DE(CORR)= -0.41412725D+00 E(CORR)= -0.20046170597D+03 NORM(A)= 0.10419817D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.4581677D-03 The Euclidean norm of the A-vectors is 5.9982473D-03 The Euclidean norm of the A-vectors is 2.5646460D-02 RLE energy= -0.4155278110 DE(CORR)= -0.41515042D+00 E(CORR)= -0.20046272914D+03 NORM(A)= 0.10423229D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7585043D-04 The Euclidean norm of the A-vectors is 1.0169541D-03 The Euclidean norm of the A-vectors is 5.9331582D-03 RLE energy= -0.4155591750 DE(CORR)= -0.41553623D+00 E(CORR)= -0.20046311494D+03 NORM(A)= 0.10423827D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4601485D-04 The Euclidean norm of the A-vectors is 2.7234223D-04 The Euclidean norm of the A-vectors is 1.3823446D-03 RLE energy= -0.4155603227 DE(CORR)= -0.41555842D+00 E(CORR)= -0.20046313713D+03 NORM(A)= 0.10423909D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0768825D-05 The Euclidean norm of the A-vectors is 8.7072916D-05 The Euclidean norm of the A-vectors is 4.9834149D-04 RLE energy= -0.4155585816 DE(CORR)= -0.41555991D+00 E(CORR)= -0.20046313863D+03 NORM(A)= 0.10423920D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4520419D-05 The Euclidean norm of the A-vectors is 2.9068850D-05 The Euclidean norm of the A-vectors is 1.6817732D-04 RLE energy= -0.4155592319 DE(CORR)= -0.41555989D+00 E(CORR)= -0.20046313860D+03 NORM(A)= 0.10423926D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.7784432D-06 The Euclidean norm of the A-vectors is 9.1539045D-06 The Euclidean norm of the A-vectors is 5.6597774D-05 RLE energy= -0.4155596076 DE(CORR)= -0.41555967D+00 E(CORR)= -0.20046313839D+03 NORM(A)= 0.10423929D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.5950835D-06 The Euclidean norm of the A-vectors is 3.2338995D-06 The Euclidean norm of the A-vectors is 1.9057807D-05 RLE energy= -0.4155597089 DE(CORR)= -0.41555973D+00 E(CORR)= -0.20046313845D+03 NORM(A)= 0.10423930D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 5.9917204D-07 The Euclidean norm of the A-vectors is 1.1633751D-06 The Euclidean norm of the A-vectors is 6.1193474D-06 RLE energy= -0.4155598067 DE(CORR)= -0.41555979D+00 E(CORR)= -0.20046313850D+03 NORM(A)= 0.10423930D+01 Largest amplitude= 4.13D-02 Time for triples= 1.15 seconds. T4(CCSD)= -0.44319575D-02 T5(CCSD)= 0.29484899D-03 CCSD(T)= -0.20046727561D+03 Leave Link 913 at Wed Jul 27 18:43:59 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 3 VARIABLE 1 STEP 1 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:43:59 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 2.696137( 1) 3 3 H 1 0.924249( 2) 2 12.842( 4) 4 4 H 2 0.924333( 3) 1 98.020( 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 2.696137 3 1 0 0.205430 0.000000 0.901130 4 1 0 -0.915293 0.000000 2.825096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.696137 0.000000 3 H 0.924249 1.806724 0.000000 4 H 2.969669 0.924333 2.226582 0.000000 Interatomic angles: F2-F1-H3= 12.8422 F1-F2-H4= 98.0199 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 0.035493 1.399573 0.000000 2 9 0 0.035493 -1.296564 0.000000 3 1 0 0.240923 0.498443 0.000000 4 1 0 -0.879800 -1.425524 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 598.2079979 7.0728433 6.9901955 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:43:59 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.6809138555 Hartrees. Leave Link 301 at Wed Jul 27 18:43:59 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:44:00 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:44:00 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') Leave Link 401 at Wed Jul 27 18:44:00 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230728493088928D+03 DIIS: error= 2.82D-06 at cycle 1. RMSDP=5.75D-07 MaxDP=7.85D-06 Cycle 2 Pass 1 IDiag 1: E=-0.230728493089396D+03 Delta-E= -0.000000000468 DIIS: error= 6.41D-07 at cycle 2. Coeff: 0.685D-01-0.107D+01 RMSDP=1.46D-07 MaxDP=1.50D-06 Cycle 3 Pass 1 IDiag 1: E=-0.230728493089426D+03 Delta-E= -0.000000000030 DIIS: error= 4.62D-07 at cycle 3. Coeff: 0.562D-01-0.231D+00-0.825D+00 RMSDP=4.07D-08 MaxDP=4.45D-07 Cycle 4 Pass 1 IDiag 1: E=-0.230728493089430D+03 Delta-E= -0.000000000004 DIIS: error= 1.29D-07 at cycle 4. Coeff:-0.134D-01 0.140D+00 0.440D-01-0.117D+01 RMSDP=2.04D-08 MaxDP=2.32D-07 Cycle 5 Pass 1 IDiag 1: E=-0.230728493089431D+03 Delta-E= -0.000000000001 DIIS: error= 2.37D-08 at cycle 5. Coeff:-0.202D-02-0.336D-02 0.401D-01 0.157D+00-0.119D+01 RMSDP=4.25D-09 MaxDP=5.02D-08 SCF Done: E(RHF) = -200.047579234 A.U. after 5 cycles Convg = 0.4246D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000257046653D+02 PE=-5.417246779544D+02 EE= 1.109704801997D+02 Leave Link 502 at Wed Jul 27 18:44:01 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:44:01 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1065169338D-01 E2= -0.5407357077D-01 alpha-beta T2 = 0.5898844167D-01 E2= -0.2976810841D+00 beta-beta T2 = 0.1065169338D-01 E2= -0.5407357077D-01 ANorm= 0.1039370881D+01 E2= -0.4058282256D+00 EUMP2= -0.20045340745952D+03 Leave Link 804 at Wed Jul 27 18:44:01 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20528610D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1552356D-02 The Euclidean norm of the A-vectors is 8.0050553D-02 The Euclidean norm of the A-vectors is 3.2894616D-01 RLE energy= -0.4087329282 E3= -0.50271999D-02 EUMP3= -0.20045843466D+03 E4(DQ)= -0.30313835D-02 UMP4(DQ)= -0.20046146604D+03 E4(SDQ)= -0.45848785D-02 UMP4(SDQ)= -0.20046301954D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40871231D+00 E(CORR)= -0.20045629154D+03 NORM(A)= 0.10399711D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4738232D-03 The Euclidean norm of the A-vectors is 1.1913922D-02 The Euclidean norm of the A-vectors is 8.9673700D-02 RLE energy= -0.4151348516 DE(CORR)= -0.41412670D+00 E(CORR)= -0.20046170594D+03 NORM(A)= 0.10419818D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.4581571D-03 The Euclidean norm of the A-vectors is 5.9980234D-03 The Euclidean norm of the A-vectors is 2.5645657D-02 RLE energy= -0.4155272915 DE(CORR)= -0.41514991D+00 E(CORR)= -0.20046272914D+03 NORM(A)= 0.10423230D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7586330D-04 The Euclidean norm of the A-vectors is 1.0169292D-03 The Euclidean norm of the A-vectors is 5.9329940D-03 RLE energy= -0.4155586556 DE(CORR)= -0.41553571D+00 E(CORR)= -0.20046311494D+03 NORM(A)= 0.10423828D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4601241D-04 The Euclidean norm of the A-vectors is 2.7233451D-04 The Euclidean norm of the A-vectors is 1.3823061D-03 RLE energy= -0.4155598034 DE(CORR)= -0.41555790D+00 E(CORR)= -0.20046313713D+03 NORM(A)= 0.10423910D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0772031D-05 The Euclidean norm of the A-vectors is 8.7069951D-05 The Euclidean norm of the A-vectors is 4.9830312D-04 RLE energy= -0.4155580622 DE(CORR)= -0.41555939D+00 E(CORR)= -0.20046313863D+03 NORM(A)= 0.10423921D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4520200D-05 The Euclidean norm of the A-vectors is 2.9067469D-05 The Euclidean norm of the A-vectors is 1.6816353D-04 RLE energy= -0.4155587126 DE(CORR)= -0.41555937D+00 E(CORR)= -0.20046313860D+03 NORM(A)= 0.10423927D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.7787122D-06 The Euclidean norm of the A-vectors is 9.1536332D-06 The Euclidean norm of the A-vectors is 5.6595179D-05 RLE energy= -0.4155590883 DE(CORR)= -0.41555915D+00 E(CORR)= -0.20046313839D+03 NORM(A)= 0.10423930D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.5954131D-06 The Euclidean norm of the A-vectors is 3.2340208D-06 The Euclidean norm of the A-vectors is 1.9059458D-05 RLE energy= -0.4155591895 DE(CORR)= -0.41555921D+00 E(CORR)= -0.20046313845D+03 NORM(A)= 0.10423931D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 5.9939105D-07 The Euclidean norm of the A-vectors is 1.1636319D-06 The Euclidean norm of the A-vectors is 6.1204496D-06 RLE energy= -0.4155592873 DE(CORR)= -0.41555927D+00 E(CORR)= -0.20046313850D+03 NORM(A)= 0.10423931D+01 Largest amplitude= 4.13D-02 Time for triples= 1.15 seconds. T4(CCSD)= -0.44318237D-02 T5(CCSD)= 0.29484251D-03 CCSD(T)= -0.20046727549D+03 Leave Link 913 at Wed Jul 27 18:44:05 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 3 VARIABLE 2 STEP 1 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:44:05 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 2.695904( 1) 3 3 H 1 0.924485( 2) 2 12.842( 4) 4 4 H 2 0.924333( 3) 1 98.020( 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 2.695904 3 1 0 0.205482 0.000000 0.901359 4 1 0 -0.915293 0.000000 2.824864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.695904 0.000000 3 H 0.924485 1.806270 0.000000 4 H 2.969447 0.924333 2.226209 0.000000 Interatomic angles: F2-F1-H3= 12.8422 F1-F2-H4= 98.0199 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 0.035491 1.399468 0.000000 2 9 0 0.035491 -1.296436 0.000000 3 1 0 0.240973 0.498109 0.000000 4 1 0 -0.879803 -1.425396 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 598.1904546 7.0740900 6.9914109 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:44:05 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.6817949409 Hartrees. Leave Link 301 at Wed Jul 27 18:44:05 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:44:06 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:44:06 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') Leave Link 401 at Wed Jul 27 18:44:06 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230729363615970D+03 DIIS: error= 3.19D-05 at cycle 1. RMSDP=5.03D-06 MaxDP=8.56D-05 Cycle 2 Pass 1 IDiag 1: E=-0.230729363641206D+03 Delta-E= -0.000000025236 DIIS: error= 5.89D-06 at cycle 2. Coeff: 0.463D-01-0.105D+01 RMSDP=8.80D-07 MaxDP=1.40D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230729363642261D+03 Delta-E= -0.000000001056 DIIS: error= 3.26D-06 at cycle 3. Coeff: 0.449D-01-0.180D+00-0.865D+00 RMSDP=2.38D-07 MaxDP=3.18D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230729363642373D+03 Delta-E= -0.000000000112 DIIS: error= 7.96D-07 at cycle 4. Coeff: 0.554D-02 0.292D-01-0.179D+00-0.855D+00 RMSDP=6.31D-08 MaxDP=6.74D-07 Cycle 5 Pass 1 IDiag 1: E=-0.230729363642382D+03 Delta-E= -0.000000000009 DIIS: error= 9.56D-08 at cycle 5. Coeff:-0.219D-02 0.317D-02 0.554D-01 0.158D+00-0.121D+01 RMSDP=2.07D-08 MaxDP=2.61D-07 Cycle 6 Pass 1 IDiag 1: E=-0.230729363642382D+03 Delta-E= -0.000000000001 DIIS: error= 3.28D-08 at cycle 6. Coeff: 0.140D-03-0.845D-03-0.409D-02 0.274D-02 0.146D+00-0.114D+01 RMSDP=3.66D-09 MaxDP=4.77D-08 SCF Done: E(RHF) = -200.047568701 A.U. after 6 cycles Convg = 0.3662D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000252721774D+02 PE=-5.417262663135D+02 EE= 1.109716304937D+02 Leave Link 502 at Wed Jul 27 18:44:06 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:44:06 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1065238761D-01 E2= -0.5407498708D-01 alpha-beta T2 = 0.5899326932D-01 E2= -0.2976894964D+00 beta-beta T2 = 0.1065238761D-01 E2= -0.5407498708D-01 ANorm= 0.1039373871D+01 E2= -0.4058394706D+00 EUMP2= -0.20045340817205D+03 Leave Link 804 at Wed Jul 27 18:44:07 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20531721D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1557196D-02 The Euclidean norm of the A-vectors is 8.0071106D-02 The Euclidean norm of the A-vectors is 3.2901854D-01 RLE energy= -0.4087415414 E3= -0.50249402D-02 EUMP3= -0.20045843311D+03 E4(DQ)= -0.30318625D-02 UMP4(DQ)= -0.20046146497D+03 E4(SDQ)= -0.45859267D-02 UMP4(SDQ)= -0.20046301904D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40872096D+00 E(CORR)= -0.20045628966D+03 NORM(A)= 0.10399738D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4744212D-03 The Euclidean norm of the A-vectors is 1.1917418D-02 The Euclidean norm of the A-vectors is 8.9698064D-02 RLE energy= -0.4151447558 DE(CORR)= -0.41413648D+00 E(CORR)= -0.20046170518D+03 NORM(A)= 0.10419851D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.4590258D-03 The Euclidean norm of the A-vectors is 6.0002388D-03 The Euclidean norm of the A-vectors is 2.5654437D-02 RLE energy= -0.4155373160 DE(CORR)= -0.41515978D+00 E(CORR)= -0.20046272848D+03 NORM(A)= 0.10423265D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7601015D-04 The Euclidean norm of the A-vectors is 1.0174183D-03 The Euclidean norm of the A-vectors is 5.9356545D-03 RLE energy= -0.4155686959 DE(CORR)= -0.41554574D+00 E(CORR)= -0.20046311444D+03 NORM(A)= 0.10423863D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4607285D-04 The Euclidean norm of the A-vectors is 2.7247491D-04 The Euclidean norm of the A-vectors is 1.3830929D-03 RLE energy= -0.4155698452 DE(CORR)= -0.41556794D+00 E(CORR)= -0.20046313664D+03 NORM(A)= 0.10423946D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0794549D-05 The Euclidean norm of the A-vectors is 8.7123738D-05 The Euclidean norm of the A-vectors is 4.9863225D-04 RLE energy= -0.4155681030 DE(CORR)= -0.41556944D+00 E(CORR)= -0.20046313814D+03 NORM(A)= 0.10423957D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4526712D-05 The Euclidean norm of the A-vectors is 2.9085701D-05 The Euclidean norm of the A-vectors is 1.6827239D-04 RLE energy= -0.4155687537 DE(CORR)= -0.41556941D+00 E(CORR)= -0.20046313811D+03 NORM(A)= 0.10423963D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.7795302D-06 The Euclidean norm of the A-vectors is 9.1587152D-06 The Euclidean norm of the A-vectors is 5.6632006D-05 RLE energy= -0.4155691296 DE(CORR)= -0.41556919D+00 E(CORR)= -0.20046313789D+03 NORM(A)= 0.10423965D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.5955221D-06 The Euclidean norm of the A-vectors is 3.2354353D-06 The Euclidean norm of the A-vectors is 1.9067622D-05 RLE energy= -0.4155692310 DE(CORR)= -0.41556926D+00 E(CORR)= -0.20046313796D+03 NORM(A)= 0.10423966D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 5.9914506D-07 The Euclidean norm of the A-vectors is 1.1635691D-06 The Euclidean norm of the A-vectors is 6.1212135D-06 RLE energy= -0.4155693288 DE(CORR)= -0.41556931D+00 E(CORR)= -0.20046313801D+03 NORM(A)= 0.10423967D+01 Largest amplitude= 4.13D-02 Time for triples= 1.14 seconds. T4(CCSD)= -0.44326729D-02 T5(CCSD)= 0.29492714D-03 CCSD(T)= -0.20046727576D+03 Leave Link 913 at Wed Jul 27 18:44:11 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 3 VARIABLE 3 STEP 1 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:44:11 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 2.695904( 1) 3 3 H 1 0.924249( 2) 2 12.842( 4) 4 4 H 2 0.924569( 3) 1 98.020( 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 2.695904 3 1 0 0.205430 0.000000 0.901130 4 1 0 -0.915527 0.000000 2.824897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.695904 0.000000 3 H 0.924249 1.806493 0.000000 4 H 2.969551 0.924569 2.226527 0.000000 Interatomic angles: F2-F1-H3= 12.8422 F1-F2-H4= 98.0199 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 0.035505 1.399458 0.000000 2 9 0 0.035505 -1.296446 0.000000 3 1 0 0.240935 0.498328 0.000000 4 1 0 -0.880022 -1.425439 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 597.9193866 7.0740572 6.9913418 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:44:11 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.6813781723 Hartrees. Leave Link 301 at Wed Jul 27 18:44:11 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:44:12 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:44:12 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') Leave Link 401 at Wed Jul 27 18:44:12 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230728946639206D+03 DIIS: error= 2.99D-05 at cycle 1. RMSDP=6.73D-06 MaxDP=8.27D-05 Cycle 2 Pass 1 IDiag 1: E=-0.230728946685514D+03 Delta-E= -0.000000046308 DIIS: error= 6.80D-06 at cycle 2. Coeff: 0.361D-01-0.104D+01 RMSDP=1.21D-06 MaxDP=1.27D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230728946687715D+03 Delta-E= -0.000000002200 DIIS: error= 4.62D-06 at cycle 3. Coeff: 0.478D-01-0.183D+00-0.865D+00 RMSDP=3.64D-07 MaxDP=4.83D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230728946687991D+03 Delta-E= -0.000000000277 DIIS: error= 1.19D-06 at cycle 4. Coeff: 0.622D-02 0.378D-01-0.171D+00-0.873D+00 RMSDP=1.05D-07 MaxDP=1.15D-06 Cycle 5 Pass 1 IDiag 1: E=-0.230728946688017D+03 Delta-E= -0.000000000026 DIIS: error= 2.74D-07 at cycle 5. Coeff:-0.298D-02 0.286D-02 0.678D-01 0.207D+00-0.128D+01 RMSDP=3.94D-08 MaxDP=5.06D-07 Cycle 6 Pass 1 IDiag 1: E=-0.230728946688019D+03 Delta-E= -0.000000000002 DIIS: error= 4.57D-08 at cycle 6. Coeff: 0.635D-03-0.157D-02-0.151D-01-0.318D-01 0.351D+00-0.130D+01 RMSDP=6.03D-09 MaxDP=7.93D-08 SCF Done: E(RHF) = -200.047568516 A.U. after 6 cycles Convg = 0.6028D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000252514430D+02 PE=-5.417255934149D+02 EE= 1.109713952839D+02 Leave Link 502 at Wed Jul 27 18:44:12 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:44:12 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1065237100D-01 E2= -0.5407478211D-01 alpha-beta T2 = 0.5899367964D-01 E2= -0.2976895751D+00 beta-beta T2 = 0.1065237100D-01 E2= -0.5407478211D-01 ANorm= 0.1039374053D+01 E2= -0.4058391393D+00 EUMP2= -0.20045340765502D+03 Leave Link 804 at Wed Jul 27 18:44:13 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20531004D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1557345D-02 The Euclidean norm of the A-vectors is 8.0069098D-02 The Euclidean norm of the A-vectors is 3.2901333D-01 RLE energy= -0.4087414410 E3= -0.50250984D-02 EUMP3= -0.20045843275D+03 E4(DQ)= -0.30320284D-02 UMP4(DQ)= -0.20046146478D+03 E4(SDQ)= -0.45860993D-02 UMP4(SDQ)= -0.20046301885D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40872085D+00 E(CORR)= -0.20045628937D+03 NORM(A)= 0.10399741D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4745382D-03 The Euclidean norm of the A-vectors is 1.1916603D-02 The Euclidean norm of the A-vectors is 8.9695878D-02 RLE energy= -0.4151447707 DE(CORR)= -0.41413643D+00 E(CORR)= -0.20046170495D+03 NORM(A)= 0.10419855D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.4592190D-03 The Euclidean norm of the A-vectors is 6.0002332D-03 The Euclidean norm of the A-vectors is 2.5654387D-02 RLE energy= -0.4155373585 DE(CORR)= -0.41515980D+00 E(CORR)= -0.20046272832D+03 NORM(A)= 0.10423269D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7606473D-04 The Euclidean norm of the A-vectors is 1.0173734D-03 The Euclidean norm of the A-vectors is 5.9353417D-03 RLE energy= -0.4155687411 DE(CORR)= -0.41554578D+00 E(CORR)= -0.20046311429D+03 NORM(A)= 0.10423868D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4611058D-04 The Euclidean norm of the A-vectors is 2.7250346D-04 The Euclidean norm of the A-vectors is 1.3831048D-03 RLE energy= -0.4155698906 DE(CORR)= -0.41556798D+00 E(CORR)= -0.20046313650D+03 NORM(A)= 0.10423950D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0812235D-05 The Euclidean norm of the A-vectors is 8.7144424D-05 The Euclidean norm of the A-vectors is 4.9871789D-04 RLE energy= -0.4155681476 DE(CORR)= -0.41556948D+00 E(CORR)= -0.20046313800D+03 NORM(A)= 0.10423961D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4533266D-05 The Euclidean norm of the A-vectors is 2.9092878D-05 The Euclidean norm of the A-vectors is 1.6832794D-04 RLE energy= -0.4155687988 DE(CORR)= -0.41556946D+00 E(CORR)= -0.20046313797D+03 NORM(A)= 0.10423967D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.7824883D-06 The Euclidean norm of the A-vectors is 9.1617636D-06 The Euclidean norm of the A-vectors is 5.6653801D-05 RLE energy= -0.4155691748 DE(CORR)= -0.41556924D+00 E(CORR)= -0.20046313775D+03 NORM(A)= 0.10423970D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.5971432D-06 The Euclidean norm of the A-vectors is 3.2372965D-06 The Euclidean norm of the A-vectors is 1.9078633D-05 RLE energy= -0.4155692762 DE(CORR)= -0.41556930D+00 E(CORR)= -0.20046313782D+03 NORM(A)= 0.10423971D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.0015959D-07 The Euclidean norm of the A-vectors is 1.1650379D-06 The Euclidean norm of the A-vectors is 6.1276860D-06 RLE energy= -0.4155693741 DE(CORR)= -0.41556936D+00 E(CORR)= -0.20046313787D+03 NORM(A)= 0.10423971D+01 Largest amplitude= 4.13D-02 Time for triples= 1.15 seconds. T4(CCSD)= -0.44325626D-02 T5(CCSD)= 0.29493669D-03 CCSD(T)= -0.20046727550D+03 Leave Link 913 at Wed Jul 27 18:44:17 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH FORWARD-DIFFERENCES NOT ACCURATE ENOUGH FOR VARIABLE 3 SWITCHING TO CENTRAL-DIFFERENCES NUMERICALLY ESTIMATING GRADIENTS ITERATION 3 VARIABLE 3 STEP 2 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:44:17 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 2.695904( 1) 3 3 H 1 0.924249( 2) 2 12.842( 4) 4 4 H 2 0.924097( 3) 1 98.020( 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 2.695904 3 1 0 0.205430 0.000000 0.901130 4 1 0 -0.915059 0.000000 2.824831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.695904 0.000000 3 H 0.924249 1.806493 0.000000 4 H 2.969344 0.924097 2.226235 0.000000 Interatomic angles: F2-F1-H3= 12.8422 F1-F2-H4= 98.0199 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 0.035481 1.399455 0.000000 2 9 0 0.035481 -1.296449 0.000000 3 1 0 0.240911 0.498325 0.000000 4 1 0 -0.879578 -1.425376 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 598.4964962 7.0740793 6.9914422 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:44:17 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.6841523780 Hartrees. Leave Link 301 at Wed Jul 27 18:44:17 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:44:17 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:44:18 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') Leave Link 401 at Wed Jul 27 18:44:18 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230731741073712D+03 DIIS: error= 5.75D-05 at cycle 1. RMSDP=9.55D-06 MaxDP=1.70D-04 Cycle 2 Pass 1 IDiag 1: E=-0.230731741166929D+03 Delta-E= -0.000000093217 DIIS: error= 1.20D-05 at cycle 2. Coeff: 0.459D-01-0.105D+01 RMSDP=1.65D-06 MaxDP=2.54D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230731741171000D+03 Delta-E= -0.000000004071 DIIS: error= 7.65D-06 at cycle 3. Coeff: 0.431D-01-0.166D+00-0.877D+00 RMSDP=4.70D-07 MaxDP=8.13D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230731741171462D+03 Delta-E= -0.000000000462 DIIS: error= 1.98D-06 at cycle 4. Coeff: 0.558D-02 0.376D-01-0.191D+00-0.852D+00 RMSDP=1.38D-07 MaxDP=1.78D-06 Cycle 5 Pass 1 IDiag 1: E=-0.230731741171512D+03 Delta-E= -0.000000000050 DIIS: error= 4.61D-07 at cycle 5. Coeff:-0.301D-02 0.249D-02 0.801D-01 0.225D+00-0.130D+01 RMSDP=5.95D-08 MaxDP=8.83D-07 Cycle 6 Pass 1 IDiag 1: E=-0.230731741171518D+03 Delta-E= -0.000000000005 DIIS: error= 6.60D-08 at cycle 6. Coeff: 0.533D-03-0.137D-02-0.143D-01-0.270D-01 0.307D+00-0.126D+01 RMSDP=9.20D-09 MaxDP=1.39D-07 SCF Done: E(RHF) = -200.047588794 A.U. after 6 cycles Convg = 0.9204D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000262178599D+02 PE=-5.417311381908D+02 EE= 1.109731791593D+02 Leave Link 502 at Wed Jul 27 18:44:18 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:44:18 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1065108644D-01 E2= -0.5407281361D-01 alpha-beta T2 = 0.5898298167D-01 E2= -0.2976731574D+00 beta-beta T2 = 0.1065108644D-01 E2= -0.5407281361D-01 ANorm= 0.1039367671D+01 E2= -0.4058187846D+00 EUMP2= -0.20045340757810D+03 Leave Link 804 at Wed Jul 27 18:44:19 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20527489D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1548085D-02 The Euclidean norm of the A-vectors is 8.0039643D-02 The Euclidean norm of the A-vectors is 3.2890747D-01 RLE energy= -0.4087254333 E3= -0.50289820D-02 EUMP3= -0.20045843656D+03 E4(DQ)= -0.30305687D-02 UMP4(DQ)= -0.20046146713D+03 E4(SDQ)= -0.45835933D-02 UMP4(SDQ)= -0.20046302015D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40870478D+00 E(CORR)= -0.20045629358D+03 NORM(A)= 0.10399679D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4730963D-03 The Euclidean norm of the A-vectors is 1.1912587D-02 The Euclidean norm of the A-vectors is 8.9659506D-02 RLE energy= -0.4151259699 DE(CORR)= -0.41411807D+00 E(CORR)= -0.20046170687D+03 NORM(A)= 0.10419779D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.4571176D-03 The Euclidean norm of the A-vectors is 5.9962637D-03 The Euclidean norm of the A-vectors is 2.5638543D-02 RLE energy= -0.4155182591 DE(CORR)= -0.41514103D+00 E(CORR)= -0.20046272983D+03 NORM(A)= 0.10423189D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7563643D-04 The Euclidean norm of the A-vectors is 1.0165352D-03 The Euclidean norm of the A-vectors is 5.9309774D-03 RLE energy= -0.4155496046 DE(CORR)= -0.41552667D+00 E(CORR)= -0.20046311546D+03 NORM(A)= 0.10423786D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4591928D-04 The Euclidean norm of the A-vectors is 2.7218124D-04 The Euclidean norm of the A-vectors is 1.3815855D-03 RLE energy= -0.4155507506 DE(CORR)= -0.41554885D+00 E(CORR)= -0.20046313764D+03 NORM(A)= 0.10423868D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0725472D-05 The Euclidean norm of the A-vectors is 8.7001497D-05 The Euclidean norm of the A-vectors is 4.9796556D-04 RLE energy= -0.4155490112 DE(CORR)= -0.41555034D+00 E(CORR)= -0.20046313914D+03 NORM(A)= 0.10423879D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4507586D-05 The Euclidean norm of the A-vectors is 2.9044856D-05 The Euclidean norm of the A-vectors is 1.6802693D-04 RLE energy= -0.4155496608 DE(CORR)= -0.41555032D+00 E(CORR)= -0.20046313911D+03 NORM(A)= 0.10423885D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.7744065D-06 The Euclidean norm of the A-vectors is 9.1460583D-06 The Euclidean norm of the A-vectors is 5.6541820D-05 RLE energy= -0.4155500361 DE(CORR)= -0.41555010D+00 E(CORR)= -0.20046313889D+03 NORM(A)= 0.10423888D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.5930281D-06 The Euclidean norm of the A-vectors is 3.2305080D-06 The Euclidean norm of the A-vectors is 1.9037024D-05 RLE energy= -0.4155501373 DE(CORR)= -0.41555016D+00 E(CORR)= -0.20046313895D+03 NORM(A)= 0.10423889D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 5.9818972D-07 The Euclidean norm of the A-vectors is 1.1617211D-06 The Euclidean norm of the A-vectors is 6.1109980D-06 RLE energy= -0.4155502350 DE(CORR)= -0.41555022D+00 E(CORR)= -0.20046313901D+03 NORM(A)= 0.10423889D+01 Largest amplitude= 4.13D-02 Time for triples= 1.15 seconds. T4(CCSD)= -0.44313528D-02 T5(CCSD)= 0.29476136D-03 CCSD(T)= -0.20046727560D+03 Leave Link 913 at Wed Jul 27 18:44:22 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 3 VARIABLE 4 STEP 1 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:44:22 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 2.695904( 1) 3 3 H 1 0.924249( 2) 2 12.870( 4) 4 4 H 2 0.924333( 3) 1 98.020( 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 2.695904 3 1 0 0.205866 0.000000 0.901030 4 1 0 -0.915293 0.000000 2.824864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.695904 0.000000 3 H 0.924249 1.806641 0.000000 4 H 2.969447 0.924333 2.226686 0.000000 Interatomic angles: F2-F1-H3= 12.8699 F1-F2-H4= 98.0199 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 0.035471 1.399451 0.000000 2 9 0 0.035471 -1.296452 0.000000 3 1 0 0.241337 0.498421 0.000000 4 1 0 -0.879822 -1.425412 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 598.0754501 7.0740580 6.9913639 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:44:22 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.6825156726 Hartrees. Leave Link 301 at Wed Jul 27 18:44:22 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:44:23 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:44:23 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') Leave Link 401 at Wed Jul 27 18:44:23 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230730095370921D+03 DIIS: error= 3.63D-05 at cycle 1. RMSDP=7.37D-06 MaxDP=9.57D-05 Cycle 2 Pass 1 IDiag 1: E=-0.230730095431029D+03 Delta-E= -0.000000060108 DIIS: error= 9.60D-06 at cycle 2. Coeff: 0.143D+00-0.114D+01 RMSDP=1.84D-06 MaxDP=2.84D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230730095435188D+03 Delta-E= -0.000000004159 DIIS: error= 4.23D-06 at cycle 3. Coeff: 0.484D-01-0.139D+00-0.910D+00 RMSDP=4.51D-07 MaxDP=5.63D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230730095435591D+03 Delta-E= -0.000000000403 DIIS: error= 1.42D-06 at cycle 4. Coeff:-0.966D-02 0.105D+00-0.101D+00-0.993D+00 RMSDP=2.10D-07 MaxDP=2.24D-06 Cycle 5 Pass 1 IDiag 1: E=-0.230730095435673D+03 Delta-E= -0.000000000082 DIIS: error= 4.65D-07 at cycle 5. Coeff:-0.493D-02 0.936D-02 0.122D+00 0.866D-01-0.121D+01 RMSDP=9.48D-08 MaxDP=1.15D-06 Cycle 6 Pass 1 IDiag 1: E=-0.230730095435683D+03 Delta-E= -0.000000000010 DIIS: error= 8.13D-08 at cycle 6. Coeff: 0.131D-02-0.501D-02-0.240D-01 0.916D-02 0.297D+00-0.128D+01 RMSDP=1.50D-08 MaxDP=2.21D-07 Cycle 7 Pass 1 IDiag 1: E=-0.230730095435683D+03 Delta-E= 0.000000000000 DIIS: error= 1.53D-08 at cycle 7. Coeff: 0.327D-03-0.113D-02-0.625D-02-0.284D-03 0.762D-01-0.235D+00 Coeff:-0.834D+00 RMSDP=1.28D-09 MaxDP=1.66D-08 SCF Done: E(RHF) = -200.047579763 A.U. after 7 cycles Convg = 0.1283D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000257263468D+02 PE=-5.417279986508D+02 EE= 1.109721768683D+02 Leave Link 502 at Wed Jul 27 18:44:24 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:44:24 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1065166675D-01 E2= -0.5407358919D-01 alpha-beta T2 = 0.5898814283D-01 E2= -0.2976807073D+00 beta-beta T2 = 0.1065166675D-01 E2= -0.5407358919D-01 ANorm= 0.1039370712D+01 E2= -0.4058278857D+00 EUMP2= -0.20045340764876D+03 Leave Link 804 at Wed Jul 27 18:44:24 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20528665D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1552034D-02 The Euclidean norm of the A-vectors is 8.0053562D-02 The Euclidean norm of the A-vectors is 3.2895926D-01 RLE energy= -0.4087326163 E3= -0.50272286D-02 EUMP3= -0.20045843488D+03 E4(DQ)= -0.30313291D-02 UMP4(DQ)= -0.20046146621D+03 E4(SDQ)= -0.45847953D-02 UMP4(SDQ)= -0.20046301967D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40871199D+00 E(CORR)= -0.20045629176D+03 NORM(A)= 0.10399709D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4738847D-03 The Euclidean norm of the A-vectors is 1.1914523D-02 The Euclidean norm of the A-vectors is 8.9678161D-02 RLE energy= -0.4151344747 DE(CORR)= -0.41412633D+00 E(CORR)= -0.20046170609D+03 NORM(A)= 0.10419816D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.4581116D-03 The Euclidean norm of the A-vectors is 5.9981327D-03 The Euclidean norm of the A-vectors is 2.5646270D-02 RLE energy= -0.4155269081 DE(CORR)= -0.41514953D+00 E(CORR)= -0.20046272929D+03 NORM(A)= 0.10423228D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7589947D-04 The Euclidean norm of the A-vectors is 1.0170257D-03 The Euclidean norm of the A-vectors is 5.9334610D-03 RLE energy= -0.4155582713 DE(CORR)= -0.41553532D+00 E(CORR)= -0.20046311509D+03 NORM(A)= 0.10423826D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4603749D-04 The Euclidean norm of the A-vectors is 2.7237239D-04 The Euclidean norm of the A-vectors is 1.3825005D-03 RLE energy= -0.4155594192 DE(CORR)= -0.41555751D+00 E(CORR)= -0.20046313728D+03 NORM(A)= 0.10423908D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0780510D-05 The Euclidean norm of the A-vectors is 8.7089762D-05 The Euclidean norm of the A-vectors is 4.9841771D-04 RLE energy= -0.4155576778 DE(CORR)= -0.41555901D+00 E(CORR)= -0.20046313877D+03 NORM(A)= 0.10423919D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4524078D-05 The Euclidean norm of the A-vectors is 2.9075565D-05 The Euclidean norm of the A-vectors is 1.6820791D-04 RLE energy= -0.4155583282 DE(CORR)= -0.41555898D+00 E(CORR)= -0.20046313875D+03 NORM(A)= 0.10423925D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.7801193D-06 The Euclidean norm of the A-vectors is 9.1564959D-06 The Euclidean norm of the A-vectors is 5.6608822D-05 RLE energy= -0.4155587040 DE(CORR)= -0.41555877D+00 E(CORR)= -0.20046313853D+03 NORM(A)= 0.10423928D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.5960690D-06 The Euclidean norm of the A-vectors is 3.2351281D-06 The Euclidean norm of the A-vectors is 1.9063303D-05 RLE energy= -0.4155588053 DE(CORR)= -0.41555883D+00 E(CORR)= -0.20046313859D+03 NORM(A)= 0.10423929D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 5.9966266D-07 The Euclidean norm of the A-vectors is 1.1640999D-06 The Euclidean norm of the A-vectors is 6.1224983D-06 RLE energy= -0.4155589031 DE(CORR)= -0.41555889D+00 E(CORR)= -0.20046313865D+03 NORM(A)= 0.10423929D+01 Largest amplitude= 4.13D-02 Time for triples= 1.16 seconds. T4(CCSD)= -0.44318088D-02 T5(CCSD)= 0.29483370D-03 CCSD(T)= -0.20046727562D+03 Leave Link 913 at Wed Jul 27 18:44:28 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH FORWARD-DIFFERENCES NOT ACCURATE ENOUGH FOR VARIABLE 4 SWITCHING TO CENTRAL-DIFFERENCES NUMERICALLY ESTIMATING GRADIENTS ITERATION 3 VARIABLE 4 STEP 2 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:44:28 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 2.695904( 1) 3 3 H 1 0.924249( 2) 2 12.814( 4) 4 4 H 2 0.924333( 3) 1 98.020( 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 2.695904 3 1 0 0.204994 0.000000 0.901229 4 1 0 -0.915293 0.000000 2.824864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.695904 0.000000 3 H 0.924249 1.806344 0.000000 4 H 2.969447 0.924333 2.226076 0.000000 Interatomic angles: F2-F1-H3= 12.8145 F1-F2-H4= 98.0199 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 0.035515 1.399461 0.000000 2 9 0 0.035515 -1.296443 0.000000 3 1 0 0.240509 0.498232 0.000000 4 1 0 -0.879778 -1.425402 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 598.3400407 7.0740786 6.9914201 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:44:28 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.6830137905 Hartrees. Leave Link 301 at Wed Jul 27 18:44:28 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:44:29 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:44:29 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') Leave Link 401 at Wed Jul 27 18:44:29 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230730591286889D+03 DIIS: error= 7.26D-05 at cycle 1. RMSDP=1.12D-05 MaxDP=1.92D-04 Cycle 2 Pass 1 IDiag 1: E=-0.230730591434527D+03 Delta-E= -0.000000147638 DIIS: error= 1.92D-05 at cycle 2. Coeff: 0.259D+00-0.126D+01 RMSDP=3.54D-06 MaxDP=6.24D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230730591447906D+03 Delta-E= -0.000000013379 DIIS: error= 3.90D-06 at cycle 3. Coeff:-0.895D-01 0.511D+00-0.142D+01 RMSDP=8.28D-07 MaxDP=1.02D-05 Cycle 4 Pass 1 IDiag 1: E=-0.230730591448836D+03 Delta-E= -0.000000000929 DIIS: error= 1.18D-06 at cycle 4. Coeff:-0.148D-01 0.764D-01-0.209D-01-0.104D+01 RMSDP=1.86D-07 MaxDP=2.36D-06 Cycle 5 Pass 1 IDiag 1: E=-0.230730591448883D+03 Delta-E= -0.000000000047 DIIS: error= 4.96D-07 at cycle 5. Coeff: 0.107D-01-0.620D-01 0.206D+00-0.192D+00-0.963D+00 RMSDP=6.23D-08 MaxDP=8.43D-07 Cycle 6 Pass 1 IDiag 1: E=-0.230730591448887D+03 Delta-E= -0.000000000004 DIIS: error= 4.21D-08 at cycle 6. Coeff: 0.220D-03-0.130D-02-0.496D-02 0.387D-01 0.159D-01-0.105D+01 RMSDP=5.56D-09 MaxDP=6.85D-08 SCF Done: E(RHF) = -200.047577658 A.U. after 6 cycles Convg = 0.5564D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000257415713D+02 PE=-5.417287301077D+02 EE= 1.109723970875D+02 Leave Link 502 at Wed Jul 27 18:44:29 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:44:30 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1065179107D-01 E2= -0.5407400737D-01 alpha-beta T2 = 0.5898851876D-01 E2= -0.2976820288D+00 beta-beta T2 = 0.1065179107D-01 E2= -0.5407400737D-01 ANorm= 0.1039371012D+01 E2= -0.4058300435D+00 EUMP2= -0.20045340770185D+03 Leave Link 804 at Wed Jul 27 18:44:30 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20529825D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1553393D-02 The Euclidean norm of the A-vectors is 8.0055165D-02 The Euclidean norm of the A-vectors is 3.2896149D-01 RLE energy= -0.4087342630 E3= -0.50268513D-02 EUMP3= -0.20045843455D+03 E4(DQ)= -0.30312682D-02 UMP4(DQ)= -0.20046146582D+03 E4(SDQ)= -0.45848970D-02 UMP4(SDQ)= -0.20046301945D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40871365D+00 E(CORR)= -0.20045629131D+03 NORM(A)= 0.10399711D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4737492D-03 The Euclidean norm of the A-vectors is 1.1914665D-02 The Euclidean norm of the A-vectors is 8.9677202D-02 RLE energy= -0.4151362706 DE(CORR)= -0.41412818D+00 E(CORR)= -0.20046170584D+03 NORM(A)= 0.10419818D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.4582239D-03 The Euclidean norm of the A-vectors is 5.9983620D-03 The Euclidean norm of the A-vectors is 2.5646651D-02 RLE energy= -0.4155287140 DE(CORR)= -0.41515131D+00 E(CORR)= -0.20046272897D+03 NORM(A)= 0.10423230D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7580139D-04 The Euclidean norm of the A-vectors is 1.0168825D-03 The Euclidean norm of the A-vectors is 5.9328556D-03 RLE energy= -0.4155600789 DE(CORR)= -0.41553713D+00 E(CORR)= -0.20046311479D+03 NORM(A)= 0.10423828D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4599222D-04 The Euclidean norm of the A-vectors is 2.7231206D-04 The Euclidean norm of the A-vectors is 1.3821887D-03 RLE energy= -0.4155612266 DE(CORR)= -0.41555932D+00 E(CORR)= -0.20046313698D+03 NORM(A)= 0.10423910D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0757146D-05 The Euclidean norm of the A-vectors is 8.7056069D-05 The Euclidean norm of the A-vectors is 4.9826523D-04 RLE energy= -0.4155594856 DE(CORR)= -0.41556082D+00 E(CORR)= -0.20046313848D+03 NORM(A)= 0.10423922D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4516762D-05 The Euclidean norm of the A-vectors is 2.9062137D-05 The Euclidean norm of the A-vectors is 1.6814672D-04 RLE energy= -0.4155601359 DE(CORR)= -0.41556079D+00 E(CORR)= -0.20046313845D+03 NORM(A)= 0.10423928D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.7767696D-06 The Euclidean norm of the A-vectors is 9.1513166D-06 The Euclidean norm of the A-vectors is 5.6586729D-05 RLE energy= -0.4155605115 DE(CORR)= -0.41556057D+00 E(CORR)= -0.20046313823D+03 NORM(A)= 0.10423930D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.5940993D-06 The Euclidean norm of the A-vectors is 3.2326722D-06 The Euclidean norm of the A-vectors is 1.9052315D-05 RLE energy= -0.4155606127 DE(CORR)= -0.41556064D+00 E(CORR)= -0.20046313830D+03 NORM(A)= 0.10423931D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 5.9868334D-07 The Euclidean norm of the A-vectors is 1.1626531D-06 The Euclidean norm of the A-vectors is 6.1161847D-06 RLE energy= -0.4155607105 DE(CORR)= -0.41556069D+00 E(CORR)= -0.20046313835D+03 NORM(A)= 0.10423931D+01 Largest amplitude= 4.13D-02 Time for triples= 1.15 seconds. T4(CCSD)= -0.44321063D-02 T5(CCSD)= 0.29486428D-03 CCSD(T)= -0.20046727559D+03 Leave Link 913 at Wed Jul 27 18:44:34 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 3 VARIABLE 5 STEP 1 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:44:34 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 2.695904( 1) 3 3 H 1 0.924249( 2) 2 12.842( 4) 4 4 H 2 0.924333( 3) 1 98.043( 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 2.695904 3 1 0 0.205430 0.000000 0.901130 4 1 0 -0.915240 0.000000 2.825238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.695904 0.000000 3 H 0.924249 1.806493 0.000000 4 H 2.969787 0.924333 2.226678 0.000000 Interatomic angles: F2-F1-H3= 12.8422 F1-F2-H4= 98.0433 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 0.035491 1.399475 0.000000 2 9 0 0.035491 -1.296429 0.000000 3 1 0 0.240920 0.498345 0.000000 4 1 0 -0.879750 -1.425763 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 598.2826429 7.0739589 6.9912954 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:44:34 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.6825498286 Hartrees. Leave Link 301 at Wed Jul 27 18:44:34 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:44:35 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:44:35 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') Leave Link 401 at Wed Jul 27 18:44:35 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230730129269345D+03 DIIS: error= 3.62D-05 at cycle 1. RMSDP=7.06D-06 MaxDP=9.55D-05 Cycle 2 Pass 1 IDiag 1: E=-0.230730129331147D+03 Delta-E= -0.000000061802 DIIS: error= 9.58D-06 at cycle 2. Coeff: 0.254D+00-0.125D+01 RMSDP=2.22D-06 MaxDP=3.09D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230730129336668D+03 Delta-E= -0.000000005521 DIIS: error= 2.01D-06 at cycle 3. Coeff:-0.779D-01 0.461D+00-0.138D+01 RMSDP=5.32D-07 MaxDP=5.15D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230730129337071D+03 Delta-E= -0.000000000403 DIIS: error= 8.26D-07 at cycle 4. Coeff:-0.304D-01 0.167D+00-0.225D+00-0.911D+00 RMSDP=1.33D-07 MaxDP=1.18D-06 Cycle 5 Pass 1 IDiag 1: E=-0.230730129337099D+03 Delta-E= -0.000000000028 DIIS: error= 2.61D-07 at cycle 5. Coeff: 0.117D-01-0.686D-01 0.211D+00-0.380D-01-0.112D+01 RMSDP=5.25D-08 MaxDP=5.50D-07 Cycle 6 Pass 1 IDiag 1: E=-0.230730129337101D+03 Delta-E= -0.000000000003 DIIS: error= 2.37D-08 at cycle 6. Coeff: 0.103D-03-0.679D-03-0.552D-02 0.192D-01 0.598D-01-0.107D+01 RMSDP=3.69D-09 MaxDP=3.53D-08 SCF Done: E(RHF) = -200.047579509 A.U. after 6 cycles Convg = 0.3686D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000257345093D+02 PE=-5.417280422931D+02 EE= 1.109721784467D+02 Leave Link 502 at Wed Jul 27 18:44:35 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:44:35 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1065166923D-01 E2= -0.5407367789D-01 alpha-beta T2 = 0.5898808095D-01 E2= -0.2976808677D+00 beta-beta T2 = 0.1065166923D-01 E2= -0.5407367789D-01 ANorm= 0.1039370684D+01 E2= -0.4058282235D+00 EUMP2= -0.20045340773200D+03 Leave Link 804 at Wed Jul 27 18:44:36 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20528970D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1551439D-02 The Euclidean norm of the A-vectors is 8.0054017D-02 The Euclidean norm of the A-vectors is 3.2896202D-01 RLE energy= -0.4087329241 E3= -0.50272279D-02 EUMP3= -0.20045843496D+03 E4(DQ)= -0.30312858D-02 UMP4(DQ)= -0.20046146625D+03 E4(SDQ)= -0.45847349D-02 UMP4(SDQ)= -0.20046301969D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40871230D+00 E(CORR)= -0.20045629181D+03 NORM(A)= 0.10399708D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4738309D-03 The Euclidean norm of the A-vectors is 1.1914291D-02 The Euclidean norm of the A-vectors is 8.9677174D-02 RLE energy= -0.4151347634 DE(CORR)= -0.41412662D+00 E(CORR)= -0.20046170613D+03 NORM(A)= 0.10419815D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.4578533D-03 The Euclidean norm of the A-vectors is 5.9978265D-03 The Euclidean norm of the A-vectors is 2.5645288D-02 RLE energy= -0.4155271840 DE(CORR)= -0.41514982D+00 E(CORR)= -0.20046272933D+03 NORM(A)= 0.10423227D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7586010D-04 The Euclidean norm of the A-vectors is 1.0168622D-03 The Euclidean norm of the A-vectors is 5.9325598D-03 RLE energy= -0.4155585462 DE(CORR)= -0.41553560D+00 E(CORR)= -0.20046311511D+03 NORM(A)= 0.10423825D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4600402D-04 The Euclidean norm of the A-vectors is 2.7232473D-04 The Euclidean norm of the A-vectors is 1.3822202D-03 RLE energy= -0.4155596938 DE(CORR)= -0.41555779D+00 E(CORR)= -0.20046313730D+03 NORM(A)= 0.10423907D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0772933D-05 The Euclidean norm of the A-vectors is 8.7073408D-05 The Euclidean norm of the A-vectors is 4.9831574D-04 RLE energy= -0.4155579526 DE(CORR)= -0.41555928D+00 E(CORR)= -0.20046313879D+03 NORM(A)= 0.10423918D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4522243D-05 The Euclidean norm of the A-vectors is 2.9070496D-05 The Euclidean norm of the A-vectors is 1.6818624D-04 RLE energy= -0.4155586031 DE(CORR)= -0.41555926D+00 E(CORR)= -0.20046313877D+03 NORM(A)= 0.10423924D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.7794075D-06 The Euclidean norm of the A-vectors is 9.1547003D-06 The Euclidean norm of the A-vectors is 5.6603056D-05 RLE energy= -0.4155589787 DE(CORR)= -0.41555904D+00 E(CORR)= -0.20046313855D+03 NORM(A)= 0.10423927D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.5958697D-06 The Euclidean norm of the A-vectors is 3.2347154D-06 The Euclidean norm of the A-vectors is 1.9061950D-05 RLE energy= -0.4155590800 DE(CORR)= -0.41555910D+00 E(CORR)= -0.20046313861D+03 NORM(A)= 0.10423928D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 5.9962121D-07 The Euclidean norm of the A-vectors is 1.1640484D-06 The Euclidean norm of the A-vectors is 6.1222166D-06 RLE energy= -0.4155591778 DE(CORR)= -0.41555916D+00 E(CORR)= -0.20046313867D+03 NORM(A)= 0.10423928D+01 Largest amplitude= 4.13D-02 Time for triples= 1.13 seconds. T4(CCSD)= -0.44318595D-02 T5(CCSD)= 0.29482421D-03 CCSD(T)= -0.20046727570D+03 Leave Link 913 at Wed Jul 27 18:44:40 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH GRADIENT ESTIMATION COMPLETE Hessian updated using Powell update ITERATION 4 HESSIAN EIGENVECTORS AND EIGENVALUES 1 2 3 4 5 EIGENVALUES -- 0.00239 0.01427 0.04548 0.60072 0.62327 1 r1 0.21807 0.97554 0.02736 -0.00229 0.00411 2 r2 -0.00225 0.00293 -0.00359 0.99997 0.00640 3 r3 -0.00276 -0.00337 -0.00864 -0.00643 0.99993 4 a1 -0.44796 0.07513 0.89086 0.00193 0.00672 5 a2 0.86704 -0.20654 0.45335 0.00415 0.00564 MINIMUM SEARCH. TAKING SIMPLE RFO STEP SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL MODES VALUE TAKEN LAMDA= -0.00001384 STEP TAKEN. STEPSIZE IS 0.054217 CURRENT PARAMETER VALUES (INTERNAL COORDINATES) I X GRADIENT DISPLACEMENT NEWX 1 5.094520 0.000287 -0.011261 5.083259 2 1.746577 -0.000461 0.000584 1.747162 3 1.746737 0.000117 -0.000270 1.746467 4 0.224139 -0.000031 -0.021350 0.202789 5 1.710769 -0.000226 0.048544 1.759313 ITEM VALUE THRESHOLD CONVERGED? MAXIMUM FORCE 0.000461 0.000450 NO RMS FORCE 0.000269 0.000300 YES MAXIMUM DISPLACEMENT 0.048544 0.001800 NO RMS DISPLACEMENT 0.024247 0.001200 NO PREDICTED CHANGE IN ENERGY -0.000007 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:44:40 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 2.689945( 1) 3 3 H 1 0.924558( 2) 2 11.619( 4) 4 4 H 2 0.924191( 3) 1 100.801( 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 2.689945 3 1 0 0.186208 0.000000 0.905613 4 1 0 -0.907817 0.000000 2.863140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.689945 0.000000 3 H 0.924558 1.794022 0.000000 4 H 3.003615 0.924191 2.242499 0.000000 Interatomic angles: F2-F1-H3= 11.6189 F1-F2-H4=100.8012 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 0.036080 1.398913 0.000000 2 9 0 0.036080 -1.291032 0.000000 3 1 0 0.222288 0.493300 0.000000 4 1 0 -0.871736 -1.464227 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 614.5385078 7.0928240 7.0118947 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:44:40 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7154329619 Hartrees. Leave Link 301 at Wed Jul 27 18:44:40 2005, MaxMem= 20000000 cpu: 0.1 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:44:40 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:44:41 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') Leave Link 401 at Wed Jul 27 18:44:41 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230762545205090D+03 DIIS: error= 3.42D-03 at cycle 1. T= 194. Gap= 0.758 NK=0 IS= 1 IE= 38 NO(<0.9)= 0 NV(>0.1)= 0 10.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=5.99D-04 MaxDP=9.69D-03 Cycle 2 Pass 1 IDiag 1: E=-0.230762990736443D+03 Delta-E= -0.000445531353 DIIS: error= 9.72D-04 at cycle 2. Coeff: 0.259D+00-0.126D+01 RMSDP=1.87D-04 MaxDP=3.12D-03 Cycle 3 Pass 1 IDiag 1: E=-0.230763029115343D+03 Delta-E= -0.000038378900 DIIS: error= 1.82D-04 at cycle 3. Coeff:-0.632D-01 0.370D+00-0.131D+01 RMSDP=3.98D-05 MaxDP=4.56D-04 Cycle 4 Pass 1 IDiag 1: E=-0.230763031646622D+03 Delta-E= -0.000002531279 DIIS: error= 8.37D-05 at cycle 4. Coeff:-0.356D-01 0.188D+00-0.250D+00-0.902D+00 RMSDP=1.24D-05 MaxDP=1.37D-04 Cycle 5 Pass 1 IDiag 1: E=-0.230763031909602D+03 Delta-E= -0.000000262980 DIIS: error= 2.51D-05 at cycle 5. Coeff: 0.996D-02-0.567D-01 0.201D+00 0.146D-01-0.117D+01 RMSDP=5.40D-06 MaxDP=6.99D-05 Cycle 6 Pass 1 IDiag 1: E=-0.230763031938903D+03 Delta-E= -0.000000029301 DIIS: error= 2.98D-06 at cycle 6. Coeff: 0.823D-03-0.474D-02-0.488D-04 0.287D-01 0.433D-01-0.107D+01 RMSDP=4.44D-07 MaxDP=5.54D-06 Cycle 7 Pass 1 IDiag 1: E=-0.230763031939162D+03 Delta-E= -0.000000000258 DIIS: error= 4.82D-07 at cycle 7. Coeff:-0.318D-03 0.186D-02-0.372D-02-0.475D-02 0.170D-01 0.182D+00 Coeff:-0.119D+01 RMSDP=6.62D-08 MaxDP=8.45D-07 Cycle 8 Pass 1 IDiag 1: E=-0.230763031939168D+03 Delta-E= -0.000000000007 DIIS: error= 7.03D-08 at cycle 8. Coeff:-0.458D-04 0.268D-03-0.432D-03-0.828D-03 0.127D-02 0.328D-01 Coeff:-0.128D+00-0.905D+00 RMSDP=9.76D-09 MaxDP=9.55D-08 SCF Done: E(RHF) = -200.047598977 A.U. after 8 cycles Convg = 0.9763D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000265746844D+02 PE=-5.417998828421D+02 EE= 1.110102762185D+02 Leave Link 502 at Wed Jul 27 18:44:41 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:44:41 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064890923D-01 E2= -0.5407574413D-01 alpha-beta T2 = 0.5896763674D-01 E2= -0.2976645160D+00 beta-beta T2 = 0.1064890923D-01 E2= -0.5407574413D-01 ANorm= 0.1039358194D+01 E2= -0.4058160043D+00 EUMP2= -0.20045341498158D+03 Leave Link 804 at Wed Jul 27 18:44:42 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20540291D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1445382D-02 The Euclidean norm of the A-vectors is 8.0150919D-02 The Euclidean norm of the A-vectors is 3.2957171D-01 RLE energy= -0.4087281157 E3= -0.50351351D-02 EUMP3= -0.20045845012D+03 E4(DQ)= -0.30266222D-02 UMP4(DQ)= -0.20046147674D+03 E4(SDQ)= -0.45738647D-02 UMP4(SDQ)= -0.20046302398D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40870739D+00 E(CORR)= -0.20045630636D+03 NORM(A)= 0.10399565D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4726744D-03 The Euclidean norm of the A-vectors is 1.1901835D-02 The Euclidean norm of the A-vectors is 8.9706773D-02 RLE energy= -0.4151233388 DE(CORR)= -0.41411381D+00 E(CORR)= -0.20046171279D+03 NORM(A)= 0.10419635D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.4248327D-03 The Euclidean norm of the A-vectors is 5.9608474D-03 The Euclidean norm of the A-vectors is 2.5541935D-02 RLE energy= -0.4155139551 DE(CORR)= -0.41513856D+00 E(CORR)= -0.20046273754D+03 NORM(A)= 0.10423023D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7456403D-04 The Euclidean norm of the A-vectors is 1.0040165D-03 The Euclidean norm of the A-vectors is 5.8560780D-03 RLE energy= -0.4155451490 DE(CORR)= -0.41552240D+00 E(CORR)= -0.20046312138D+03 NORM(A)= 0.10423615D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4386759D-04 The Euclidean norm of the A-vectors is 2.6921691D-04 The Euclidean norm of the A-vectors is 1.3624508D-03 RLE energy= -0.4155462678 DE(CORR)= -0.41554440D+00 E(CORR)= -0.20046314337D+03 NORM(A)= 0.10423695D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0663815D-05 The Euclidean norm of the A-vectors is 8.6473757D-05 The Euclidean norm of the A-vectors is 4.9310287D-04 RLE energy= -0.4155445384 DE(CORR)= -0.41554587D+00 E(CORR)= -0.20046314485D+03 NORM(A)= 0.10423706D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4579103D-05 The Euclidean norm of the A-vectors is 2.9026121D-05 The Euclidean norm of the A-vectors is 1.6838861D-04 RLE energy= -0.4155451970 DE(CORR)= -0.41554585D+00 E(CORR)= -0.20046314482D+03 NORM(A)= 0.10423712D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.8126142D-06 The Euclidean norm of the A-vectors is 9.1455091D-06 The Euclidean norm of the A-vectors is 5.6843738D-05 RLE energy= -0.4155455663 DE(CORR)= -0.41554563D+00 E(CORR)= -0.20046314461D+03 NORM(A)= 0.10423715D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.6347591D-06 The Euclidean norm of the A-vectors is 3.2728577D-06 The Euclidean norm of the A-vectors is 1.9261028D-05 RLE energy= -0.4155456689 DE(CORR)= -0.41554569D+00 E(CORR)= -0.20046314467D+03 NORM(A)= 0.10423715D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.2377219D-07 The Euclidean norm of the A-vectors is 1.2034988D-06 The Euclidean norm of the A-vectors is 6.2891609D-06 RLE energy= -0.4155457672 DE(CORR)= -0.41554575D+00 E(CORR)= -0.20046314473D+03 NORM(A)= 0.10423716D+01 Largest amplitude= 4.09D-02 Time for triples= 1.15 seconds. T4(CCSD)= -0.44309305D-02 T5(CCSD)= 0.29283694D-03 CCSD(T)= -0.20046728282D+03 Leave Link 913 at Wed Jul 27 18:44:45 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 4 VARIABLE 1 STEP 1 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:44:45 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 2.690177( 1) 3 3 H 1 0.924558( 2) 2 11.619( 4) 4 4 H 2 0.924191( 3) 1 100.801( 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 2.690177 3 1 0 0.186208 0.000000 0.905613 4 1 0 -0.907817 0.000000 2.863372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.690177 0.000000 3 H 0.924558 1.794253 0.000000 4 H 3.003836 0.924191 2.242702 0.000000 Interatomic angles: F2-F1-H3= 11.6189 F1-F2-H4=100.8012 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 0.036080 1.399029 0.000000 2 9 0 0.036080 -1.291148 0.000000 3 1 0 0.222288 0.493416 0.000000 4 1 0 -0.871736 -1.464343 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 614.5385368 7.0915966 7.0106952 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:44:46 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7135767028 Hartrees. Leave Link 301 at Wed Jul 27 18:44:46 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:44:46 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:44:46 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') Leave Link 401 at Wed Jul 27 18:44:47 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230761176335003D+03 DIIS: error= 2.91D-06 at cycle 1. RMSDP=5.74D-07 MaxDP=7.89D-06 Cycle 2 Pass 1 IDiag 1: E=-0.230761176335478D+03 Delta-E= -0.000000000475 DIIS: error= 6.53D-07 at cycle 2. Coeff: 0.711D-01-0.107D+01 RMSDP=1.46D-07 MaxDP=1.53D-06 Cycle 3 Pass 1 IDiag 1: E=-0.230761176335509D+03 Delta-E= -0.000000000031 DIIS: error= 4.68D-07 at cycle 3. Coeff: 0.568D-01-0.228D+00-0.829D+00 RMSDP=4.07D-08 MaxDP=4.54D-07 Cycle 4 Pass 1 IDiag 1: E=-0.230761176335513D+03 Delta-E= -0.000000000004 DIIS: error= 1.34D-07 at cycle 4. Coeff:-0.129D-01 0.137D+00 0.336D-01-0.116D+01 RMSDP=1.98D-08 MaxDP=2.32D-07 Cycle 5 Pass 1 IDiag 1: E=-0.230761176335513D+03 Delta-E= -0.000000000001 DIIS: error= 2.43D-08 at cycle 5. Coeff:-0.213D-02-0.286D-02 0.422D-01 0.153D+00-0.119D+01 RMSDP=4.18D-09 MaxDP=5.08D-08 SCF Done: E(RHF) = -200.047599633 A.U. after 5 cycles Convg = 0.4179D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000265453517D+02 PE=-5.417961830511D+02 EE= 1.110084613638D+02 Leave Link 502 at Wed Jul 27 18:44:47 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:44:47 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064887347D-01 E2= -0.5407551122D-01 alpha-beta T2 = 0.5896775435D-01 E2= -0.2976642284D+00 beta-beta T2 = 0.1064887347D-01 E2= -0.5407551122D-01 ANorm= 0.1039358216D+01 E2= -0.4058152508D+00 EUMP2= -0.20045341488353D+03 Leave Link 804 at Wed Jul 27 18:44:47 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20539648D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1445055D-02 The Euclidean norm of the A-vectors is 8.0147263D-02 The Euclidean norm of the A-vectors is 3.2955818D-01 RLE energy= -0.4087275911 E3= -0.50352958D-02 EUMP3= -0.20045845018D+03 E4(DQ)= -0.30267091D-02 UMP4(DQ)= -0.20046147689D+03 E4(SDQ)= -0.45739014D-02 UMP4(SDQ)= -0.20046302408D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40870686D+00 E(CORR)= -0.20045630649D+03 NORM(A)= 0.10399565D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4726820D-03 The Euclidean norm of the A-vectors is 1.1901184D-02 The Euclidean norm of the A-vectors is 8.9703026D-02 RLE energy= -0.4151228080 DE(CORR)= -0.41411325D+00 E(CORR)= -0.20046171288D+03 NORM(A)= 0.10419636D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.4248295D-03 The Euclidean norm of the A-vectors is 5.9606413D-03 The Euclidean norm of the A-vectors is 2.5541214D-02 RLE energy= -0.4155134263 DE(CORR)= -0.41513804D+00 E(CORR)= -0.20046273767D+03 NORM(A)= 0.10423024D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7457607D-04 The Euclidean norm of the A-vectors is 1.0039924D-03 The Euclidean norm of the A-vectors is 5.8559306D-03 RLE energy= -0.4155446203 DE(CORR)= -0.41552187D+00 E(CORR)= -0.20046312150D+03 NORM(A)= 0.10423616D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4386603D-04 The Euclidean norm of the A-vectors is 2.6921005D-04 The Euclidean norm of the A-vectors is 1.3624143D-03 RLE energy= -0.4155457391 DE(CORR)= -0.41554387D+00 E(CORR)= -0.20046314350D+03 NORM(A)= 0.10423696D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0667046D-05 The Euclidean norm of the A-vectors is 8.6470938D-05 The Euclidean norm of the A-vectors is 4.9306412D-04 RLE energy= -0.4155440097 DE(CORR)= -0.41554535D+00 E(CORR)= -0.20046314498D+03 NORM(A)= 0.10423707D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4578996D-05 The Euclidean norm of the A-vectors is 2.9025038D-05 The Euclidean norm of the A-vectors is 1.6837504D-04 RLE energy= -0.4155446684 DE(CORR)= -0.41554532D+00 E(CORR)= -0.20046314495D+03 NORM(A)= 0.10423713D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.8129285D-06 The Euclidean norm of the A-vectors is 9.1453294D-06 The Euclidean norm of the A-vectors is 5.6841441D-05 RLE energy= -0.4155450376 DE(CORR)= -0.41554510D+00 E(CORR)= -0.20046314473D+03 NORM(A)= 0.10423716D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.6350937D-06 The Euclidean norm of the A-vectors is 3.2729918D-06 The Euclidean norm of the A-vectors is 1.9262916D-05 RLE energy= -0.4155451402 DE(CORR)= -0.41554516D+00 E(CORR)= -0.20046314480D+03 NORM(A)= 0.10423717D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.2400154D-07 The Euclidean norm of the A-vectors is 1.2037683D-06 The Euclidean norm of the A-vectors is 6.2903415D-06 RLE energy= -0.4155452385 DE(CORR)= -0.41554522D+00 E(CORR)= -0.20046314485D+03 NORM(A)= 0.10423717D+01 Largest amplitude= 4.09D-02 Time for triples= 1.16 seconds. T4(CCSD)= -0.44307965D-02 T5(CCSD)= 0.29283112D-03 CCSD(T)= -0.20046728282D+03 Leave Link 913 at Wed Jul 27 18:44:51 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH FORWARD-DIFFERENCES NOT ACCURATE ENOUGH FOR VARIABLE 1 SWITCHING TO CENTRAL-DIFFERENCES NUMERICALLY ESTIMATING GRADIENTS ITERATION 4 VARIABLE 1 STEP 2 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:44:51 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 2.689713( 1) 3 3 H 1 0.924558( 2) 2 11.619( 4) 4 4 H 2 0.924191( 3) 1 100.801( 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 2.689713 3 1 0 0.186208 0.000000 0.905613 4 1 0 -0.907817 0.000000 2.862908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.689713 0.000000 3 H 0.924558 1.793791 0.000000 4 H 3.003394 0.924191 2.242296 0.000000 Interatomic angles: F2-F1-H3= 11.6189 F1-F2-H4=100.8012 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 0.036080 1.398797 0.000000 2 9 0 0.036080 -1.290916 0.000000 3 1 0 0.222288 0.493184 0.000000 4 1 0 -0.871736 -1.464111 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 614.5384789 7.0940517 7.0130946 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:44:51 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7172895659 Hartrees. Leave Link 301 at Wed Jul 27 18:44:51 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:44:52 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:44:52 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') Leave Link 401 at Wed Jul 27 18:44:52 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230764887882383D+03 DIIS: error= 5.82D-06 at cycle 1. RMSDP=1.15D-06 MaxDP=1.58D-05 Cycle 2 Pass 1 IDiag 1: E=-0.230764887884283D+03 Delta-E= -0.000000001899 DIIS: error= 1.31D-06 at cycle 2. Coeff: 0.693D-01-0.107D+01 RMSDP=2.93D-07 MaxDP=3.06D-06 Cycle 3 Pass 1 IDiag 1: E=-0.230764887884406D+03 Delta-E= -0.000000000123 DIIS: error= 9.43D-07 at cycle 3. Coeff: 0.571D-01-0.229D+00-0.828D+00 RMSDP=8.21D-08 MaxDP=9.12D-07 Cycle 4 Pass 1 IDiag 1: E=-0.230764887884422D+03 Delta-E= -0.000000000016 DIIS: error= 2.66D-07 at cycle 4. Coeff:-0.130D-01 0.137D+00 0.377D-01-0.116D+01 RMSDP=4.00D-08 MaxDP=4.67D-07 Cycle 5 Pass 1 IDiag 1: E=-0.230764887884424D+03 Delta-E= -0.000000000003 DIIS: error= 4.87D-08 at cycle 5. Coeff:-0.214D-02-0.282D-02 0.416D-01 0.154D+00-0.119D+01 RMSDP=8.48D-09 MaxDP=1.02D-07 SCF Done: E(RHF) = -200.047598318 A.U. after 5 cycles Convg = 0.8477D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000266061987D+02 PE=-5.418035806650D+02 EE= 1.110120865819D+02 Leave Link 502 at Wed Jul 27 18:44:53 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:44:53 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064894456D-01 E2= -0.5407597599D-01 alpha-beta T2 = 0.5896751717D-01 E2= -0.2976647987D+00 beta-beta T2 = 0.1064894456D-01 E2= -0.5407597599D-01 ANorm= 0.1039358170D+01 E2= -0.4058167507D+00 EUMP2= -0.20045341506915D+03 Leave Link 804 at Wed Jul 27 18:44:53 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20540937D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1445707D-02 The Euclidean norm of the A-vectors is 8.0154564D-02 The Euclidean norm of the A-vectors is 3.2958521D-01 RLE energy= -0.4087286346 E3= -0.50349762D-02 EUMP3= -0.20045845005D+03 E4(DQ)= -0.30265348D-02 UMP4(DQ)= -0.20046147658D+03 E4(SDQ)= -0.45738276D-02 UMP4(SDQ)= -0.20046302387D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40870791D+00 E(CORR)= -0.20045630623D+03 NORM(A)= 0.10399564D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4726665D-03 The Euclidean norm of the A-vectors is 1.1902484D-02 The Euclidean norm of the A-vectors is 8.9710502D-02 RLE energy= -0.4151238637 DE(CORR)= -0.41411436D+00 E(CORR)= -0.20046171268D+03 NORM(A)= 0.10419634D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.4248350D-03 The Euclidean norm of the A-vectors is 5.9610520D-03 The Euclidean norm of the A-vectors is 2.5542650D-02 RLE energy= -0.4155144779 DE(CORR)= -0.41513908D+00 E(CORR)= -0.20046273740D+03 NORM(A)= 0.10423021D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7455188D-04 The Euclidean norm of the A-vectors is 1.0040401D-03 The Euclidean norm of the A-vectors is 5.8562223D-03 RLE energy= -0.4155456717 DE(CORR)= -0.41552292D+00 E(CORR)= -0.20046312124D+03 NORM(A)= 0.10423614D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4386906D-04 The Euclidean norm of the A-vectors is 2.6922362D-04 The Euclidean norm of the A-vectors is 1.3624864D-03 RLE energy= -0.4155467905 DE(CORR)= -0.41554492D+00 E(CORR)= -0.20046314324D+03 NORM(A)= 0.10423694D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0660575D-05 The Euclidean norm of the A-vectors is 8.6476525D-05 The Euclidean norm of the A-vectors is 4.9314116D-04 RLE energy= -0.4155450612 DE(CORR)= -0.41554640D+00 E(CORR)= -0.20046314472D+03 NORM(A)= 0.10423705D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4579204D-05 The Euclidean norm of the A-vectors is 2.9027189D-05 The Euclidean norm of the A-vectors is 1.6840205D-04 RLE energy= -0.4155457196 DE(CORR)= -0.41554637D+00 E(CORR)= -0.20046314469D+03 NORM(A)= 0.10423711D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.8122986D-06 The Euclidean norm of the A-vectors is 9.1456823D-06 The Euclidean norm of the A-vectors is 5.6845997D-05 RLE energy= -0.4155460890 DE(CORR)= -0.41554615D+00 E(CORR)= -0.20046314447D+03 NORM(A)= 0.10423714D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.6344276D-06 The Euclidean norm of the A-vectors is 3.2727256D-06 The Euclidean norm of the A-vectors is 1.9259118D-05 RLE energy= -0.4155461915 DE(CORR)= -0.41554622D+00 E(CORR)= -0.20046314453D+03 NORM(A)= 0.10423714D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.2354793D-07 The Euclidean norm of the A-vectors is 1.2032359D-06 The Euclidean norm of the A-vectors is 6.2879621D-06 RLE energy= -0.4155462898 DE(CORR)= -0.41554627D+00 E(CORR)= -0.20046314459D+03 NORM(A)= 0.10423715D+01 Largest amplitude= 4.09D-02 Time for triples= 1.15 seconds. T4(CCSD)= -0.44310646D-02 T5(CCSD)= 0.29284278D-03 CCSD(T)= -0.20046728281D+03 Leave Link 913 at Wed Jul 27 18:44:57 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 4 VARIABLE 2 STEP 1 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:44:57 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 2.689945( 1) 3 3 H 1 0.924794( 2) 2 11.619( 4) 4 4 H 2 0.924191( 3) 1 100.801( 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 2.689945 3 1 0 0.186255 0.000000 0.905844 4 1 0 -0.907817 0.000000 2.863140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.689945 0.000000 3 H 0.924794 1.793797 0.000000 4 H 3.003615 0.924191 2.242321 0.000000 Interatomic angles: F2-F1-H3= 11.6189 F1-F2-H4=100.8012 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 0.036078 1.398924 0.000000 2 9 0 0.036078 -1.291021 0.000000 3 1 0 0.222333 0.493081 0.000000 4 1 0 -0.871739 -1.464216 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 614.5232000 7.0928457 7.0119139 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:44:57 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7144720072 Hartrees. Leave Link 301 at Wed Jul 27 18:44:57 2005, MaxMem= 20000000 cpu: 0.1 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:44:58 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:44:58 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') Leave Link 401 at Wed Jul 27 18:44:58 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230762060750688D+03 DIIS: error= 2.91D-05 at cycle 1. RMSDP=4.72D-06 MaxDP=8.17D-05 Cycle 2 Pass 1 IDiag 1: E=-0.230762060773871D+03 Delta-E= -0.000000023184 DIIS: error= 6.17D-06 at cycle 2. Coeff: 0.445D-01-0.104D+01 RMSDP=8.82D-07 MaxDP=1.28D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230762060774983D+03 Delta-E= -0.000000001112 DIIS: error= 3.88D-06 at cycle 3. Coeff: 0.468D-01-0.167D+00-0.880D+00 RMSDP=2.57D-07 MaxDP=4.04D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230762060775109D+03 Delta-E= -0.000000000126 DIIS: error= 9.24D-07 at cycle 4. Coeff: 0.542D-02 0.393D-01-0.175D+00-0.869D+00 RMSDP=7.48D-08 MaxDP=9.46D-07 Cycle 5 Pass 1 IDiag 1: E=-0.230762060775120D+03 Delta-E= -0.000000000012 DIIS: error= 1.90D-07 at cycle 5. Coeff:-0.285D-02 0.297D-02 0.663D-01 0.193D+00-0.126D+01 RMSDP=2.79D-08 MaxDP=3.94D-07 Cycle 6 Pass 1 IDiag 1: E=-0.230762060775121D+03 Delta-E= -0.000000000001 DIIS: error= 2.72D-08 at cycle 6. Coeff: 0.297D-03-0.123D-02-0.740D-02-0.538D-02 0.199D+00-0.119D+01 RMSDP=3.75D-09 MaxDP=5.40D-08 SCF Done: E(RHF) = -200.047588768 A.U. after 6 cycles Convg = 0.3751D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000261156252D+02 PE=-5.417977990652D+02 EE= 1.110096226648D+02 Leave Link 502 at Wed Jul 27 18:44:58 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:44:58 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064956757D-01 E2= -0.5407693887D-01 alpha-beta T2 = 0.5897255577D-01 E2= -0.2976726315D+00 beta-beta T2 = 0.1064956757D-01 E2= -0.5407693887D-01 ANorm= 0.1039361194D+01 E2= -0.4058265093D+00 EUMP2= -0.20045341527725D+03 Leave Link 804 at Wed Jul 27 18:44:59 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20542778D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1449837D-02 The Euclidean norm of the A-vectors is 8.0167355D-02 The Euclidean norm of the A-vectors is 3.2962848D-01 RLE energy= -0.4087362124 E3= -0.50330324D-02 EUMP3= -0.20045844831D+03 E4(DQ)= -0.30271809D-02 UMP4(DQ)= -0.20046147549D+03 E4(SDQ)= -0.45749370D-02 UMP4(SDQ)= -0.20046302325D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40871552D+00 E(CORR)= -0.20045630429D+03 NORM(A)= 0.10399592D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4732757D-03 The Euclidean norm of the A-vectors is 1.1904646D-02 The Euclidean norm of the A-vectors is 8.9726808D-02 RLE energy= -0.4151327106 DE(CORR)= -0.41412302D+00 E(CORR)= -0.20046171179D+03 NORM(A)= 0.10419670D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.4256797D-03 The Euclidean norm of the A-vectors is 5.9627955D-03 The Euclidean norm of the A-vectors is 2.5549696D-02 RLE energy= -0.4155234474 DE(CORR)= -0.41514791D+00 E(CORR)= -0.20046273668D+03 NORM(A)= 0.10423058D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7472109D-04 The Euclidean norm of the A-vectors is 1.0044747D-03 The Euclidean norm of the A-vectors is 5.8585188D-03 RLE energy= -0.4155546571 DE(CORR)= -0.41553190D+00 E(CORR)= -0.20046312067D+03 NORM(A)= 0.10423651D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4392458D-04 The Euclidean norm of the A-vectors is 2.6934738D-04 The Euclidean norm of the A-vectors is 1.3631873D-03 RLE energy= -0.4155557774 DE(CORR)= -0.41555390D+00 E(CORR)= -0.20046314267D+03 NORM(A)= 0.10423732D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0689327D-05 The Euclidean norm of the A-vectors is 8.6524461D-05 The Euclidean norm of the A-vectors is 4.9339413D-04 RLE energy= -0.4155540470 DE(CORR)= -0.41555538D+00 E(CORR)= -0.20046314415D+03 NORM(A)= 0.10423742D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4585197D-05 The Euclidean norm of the A-vectors is 2.9042760D-05 The Euclidean norm of the A-vectors is 1.6848461D-04 RLE energy= -0.4155547059 DE(CORR)= -0.41555535D+00 E(CORR)= -0.20046314412D+03 NORM(A)= 0.10423748D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.8135699D-06 The Euclidean norm of the A-vectors is 9.1501104D-06 The Euclidean norm of the A-vectors is 5.6877390D-05 RLE energy= -0.4155550755 DE(CORR)= -0.41555514D+00 E(CORR)= -0.20046314391D+03 NORM(A)= 0.10423751D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.6350861D-06 The Euclidean norm of the A-vectors is 3.2742409D-06 The Euclidean norm of the A-vectors is 1.9270182D-05 RLE energy= -0.4155551781 DE(CORR)= -0.41555520D+00 E(CORR)= -0.20046314397D+03 NORM(A)= 0.10423752D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.2368166D-07 The Euclidean norm of the A-vectors is 1.2035988D-06 The Euclidean norm of the A-vectors is 6.2906653D-06 RLE energy= -0.4155552764 DE(CORR)= -0.41555526D+00 E(CORR)= -0.20046314403D+03 NORM(A)= 0.10423752D+01 Largest amplitude= 4.09D-02 Time for triples= 1.15 seconds. T4(CCSD)= -0.44316476D-02 T5(CCSD)= 0.29291411D-03 CCSD(T)= -0.20046728276D+03 Leave Link 913 at Wed Jul 27 18:45:03 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 4 VARIABLE 3 STEP 1 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:45:03 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 2.689945( 1) 3 3 H 1 0.924558( 2) 2 11.619( 4) 4 4 H 2 0.924427( 3) 1 100.801( 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 2.689945 3 1 0 0.186208 0.000000 0.905613 4 1 0 -0.908049 0.000000 2.863184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.689945 0.000000 3 H 0.924558 1.794022 0.000000 4 H 3.003727 0.924427 2.242651 0.000000 Interatomic angles: F2-F1-H3= 11.6189 F1-F2-H4=100.8012 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 0.036092 1.398915 0.000000 2 9 0 0.036092 -1.291030 0.000000 3 1 0 0.222300 0.493302 0.000000 4 1 0 -0.871957 -1.464269 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 614.2400111 7.0928091 7.0118414 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:45:03 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7140421370 Hartrees. Leave Link 301 at Wed Jul 27 18:45:03 2005, MaxMem= 20000000 cpu: 0.1 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:45:03 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:45:04 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') Leave Link 401 at Wed Jul 27 18:45:04 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230761630931421D+03 DIIS: error= 3.02D-05 at cycle 1. RMSDP=6.74D-06 MaxDP=8.26D-05 Cycle 2 Pass 1 IDiag 1: E=-0.230761630977709D+03 Delta-E= -0.000000046288 DIIS: error= 6.80D-06 at cycle 2. Coeff: 0.360D-01-0.104D+01 RMSDP=1.21D-06 MaxDP=1.27D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230761630979910D+03 Delta-E= -0.000000002201 DIIS: error= 4.61D-06 at cycle 3. Coeff: 0.479D-01-0.183D+00-0.865D+00 RMSDP=3.64D-07 MaxDP=4.81D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230761630980187D+03 Delta-E= -0.000000000277 DIIS: error= 1.19D-06 at cycle 4. Coeff: 0.629D-02 0.374D-01-0.172D+00-0.872D+00 RMSDP=1.04D-07 MaxDP=1.15D-06 Cycle 5 Pass 1 IDiag 1: E=-0.230761630980212D+03 Delta-E= -0.000000000026 DIIS: error= 2.72D-07 at cycle 5. Coeff:-0.298D-02 0.292D-02 0.675D-01 0.206D+00-0.127D+01 RMSDP=3.91D-08 MaxDP=5.02D-07 Cycle 6 Pass 1 IDiag 1: E=-0.230761630980215D+03 Delta-E= -0.000000000002 DIIS: error= 4.60D-08 at cycle 6. Coeff: 0.640D-03-0.158D-02-0.152D-01-0.319D-01 0.354D+00-0.131D+01 RMSDP=6.03D-09 MaxDP=8.02D-08 SCF Done: E(RHF) = -200.047588843 A.U. after 6 cycles Convg = 0.6030D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000260931050D+02 PE=-5.417971038130D+02 EE= 1.110093797277D+02 Leave Link 502 at Wed Jul 27 18:45:04 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:45:04 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064954970D-01 E2= -0.5407672699D-01 alpha-beta T2 = 0.5897297507D-01 E2= -0.2976727118D+00 beta-beta T2 = 0.1064954970D-01 E2= -0.5407672699D-01 ANorm= 0.1039361378D+01 E2= -0.4058261658D+00 EUMP2= -0.20045341500904D+03 Leave Link 804 at Wed Jul 27 18:45:05 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20542044D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1449984D-02 The Euclidean norm of the A-vectors is 8.0165748D-02 The Euclidean norm of the A-vectors is 3.2962503D-01 RLE energy= -0.4087361099 E3= -0.50331987D-02 EUMP3= -0.20045844821D+03 E4(DQ)= -0.30273502D-02 UMP4(DQ)= -0.20046147556D+03 E4(SDQ)= -0.45751122D-02 UMP4(SDQ)= -0.20046302332D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40871541D+00 E(CORR)= -0.20045630426D+03 NORM(A)= 0.10399595D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4733976D-03 The Euclidean norm of the A-vectors is 1.1903835D-02 The Euclidean norm of the A-vectors is 8.9725025D-02 RLE energy= -0.4151327253 DE(CORR)= -0.41412298D+00 E(CORR)= -0.20046171182D+03 NORM(A)= 0.10419674D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.4258799D-03 The Euclidean norm of the A-vectors is 5.9628336D-03 The Euclidean norm of the A-vectors is 2.5549881D-02 RLE energy= -0.4155234901 DE(CORR)= -0.41514793D+00 E(CORR)= -0.20046273678D+03 NORM(A)= 0.10423063D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7477912D-04 The Euclidean norm of the A-vectors is 1.0044322D-03 The Euclidean norm of the A-vectors is 5.8582511D-03 RLE energy= -0.4155547025 DE(CORR)= -0.41553194D+00 E(CORR)= -0.20046312078D+03 NORM(A)= 0.10423656D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4396543D-04 The Euclidean norm of the A-vectors is 2.6937971D-04 The Euclidean norm of the A-vectors is 1.3632107D-03 RLE energy= -0.4155558230 DE(CORR)= -0.41555395D+00 E(CORR)= -0.20046314279D+03 NORM(A)= 0.10423736D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0707636D-05 The Euclidean norm of the A-vectors is 8.6545836D-05 The Euclidean norm of the A-vectors is 4.9348017D-04 RLE energy= -0.4155540918 DE(CORR)= -0.41555543D+00 E(CORR)= -0.20046314427D+03 NORM(A)= 0.10423747D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4592263D-05 The Euclidean norm of the A-vectors is 2.9051134D-05 The Euclidean norm of the A-vectors is 1.6854469D-04 RLE energy= -0.4155547512 DE(CORR)= -0.41555540D+00 E(CORR)= -0.20046314424D+03 NORM(A)= 0.10423753D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.8169212D-06 The Euclidean norm of the A-vectors is 9.1536619D-06 The Euclidean norm of the A-vectors is 5.6901385D-05 RLE energy= -0.4155551209 DE(CORR)= -0.41555518D+00 E(CORR)= -0.20046314403D+03 NORM(A)= 0.10423756D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.6369881D-06 The Euclidean norm of the A-vectors is 3.2764758D-06 The Euclidean norm of the A-vectors is 1.9282855D-05 RLE energy= -0.4155552235 DE(CORR)= -0.41555525D+00 E(CORR)= -0.20046314409D+03 NORM(A)= 0.10423756D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.2487785D-07 The Euclidean norm of the A-vectors is 1.2053437D-06 The Euclidean norm of the A-vectors is 6.2982745D-06 RLE energy= -0.4155553220 DE(CORR)= -0.41555530D+00 E(CORR)= -0.20046314415D+03 NORM(A)= 0.10423757D+01 Largest amplitude= 4.09D-02 Time for triples= 1.16 seconds. T4(CCSD)= -0.44315330D-02 T5(CCSD)= 0.29292358D-03 CCSD(T)= -0.20046728276D+03 Leave Link 913 at Wed Jul 27 18:45:09 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH FORWARD-DIFFERENCES NOT ACCURATE ENOUGH FOR VARIABLE 3 SWITCHING TO CENTRAL-DIFFERENCES NUMERICALLY ESTIMATING GRADIENTS ITERATION 4 VARIABLE 3 STEP 2 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:45:09 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 2.689945( 1) 3 3 H 1 0.924558( 2) 2 11.619( 4) 4 4 H 2 0.923955( 3) 1 100.801( 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 2.689945 3 1 0 0.186208 0.000000 0.905613 4 1 0 -0.907585 0.000000 2.863096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.689945 0.000000 3 H 0.924558 1.794022 0.000000 4 H 3.003503 0.923955 2.242347 0.000000 Interatomic angles: F2-F1-H3= 11.6189 F1-F2-H4=100.8012 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 0.036069 1.398911 0.000000 2 9 0 0.036069 -1.291034 0.000000 3 1 0 0.222276 0.493298 0.000000 4 1 0 -0.871516 -1.464185 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 614.8372198 7.0928388 7.0119481 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:45:09 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7168244564 Hartrees. Leave Link 301 at Wed Jul 27 18:45:09 2005, MaxMem= 20000000 cpu: 0.1 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:45:09 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:45:10 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') Leave Link 401 at Wed Jul 27 18:45:10 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230764433349237D+03 DIIS: error= 5.70D-05 at cycle 1. RMSDP=9.55D-06 MaxDP=1.70D-04 Cycle 2 Pass 1 IDiag 1: E=-0.230764433442438D+03 Delta-E= -0.000000093200 DIIS: error= 1.20D-05 at cycle 2. Coeff: 0.458D-01-0.105D+01 RMSDP=1.65D-06 MaxDP=2.54D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230764433446502D+03 Delta-E= -0.000000004064 DIIS: error= 7.59D-06 at cycle 3. Coeff: 0.431D-01-0.165D+00-0.878D+00 RMSDP=4.69D-07 MaxDP=8.07D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230764433446963D+03 Delta-E= -0.000000000461 DIIS: error= 1.97D-06 at cycle 4. Coeff: 0.560D-02 0.374D-01-0.191D+00-0.852D+00 RMSDP=1.37D-07 MaxDP=1.76D-06 Cycle 5 Pass 1 IDiag 1: E=-0.230764433447013D+03 Delta-E= -0.000000000050 DIIS: error= 4.54D-07 at cycle 5. Coeff:-0.301D-02 0.252D-02 0.799D-01 0.225D+00-0.130D+01 RMSDP=5.92D-08 MaxDP=8.70D-07 Cycle 6 Pass 1 IDiag 1: E=-0.230764433447018D+03 Delta-E= -0.000000000005 DIIS: error= 6.58D-08 at cycle 6. Coeff: 0.516D-03-0.135D-02-0.139D-01-0.256D-01 0.299D+00-0.126D+01 RMSDP=9.16D-09 MaxDP=1.39D-07 SCF Done: E(RHF) = -200.047608991 A.U. after 6 cycles Convg = 0.9161D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000270598573D+02 PE=-5.418026608392D+02 EE= 1.110111675349D+02 Leave Link 502 at Wed Jul 27 18:45:10 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:45:10 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064826793D-01 E2= -0.5407475909D-01 alpha-beta T2 = 0.5896229667D-01 E2= -0.2976563116D+00 beta-beta T2 = 0.1064826793D-01 E2= -0.5407475909D-01 ANorm= 0.1039355008D+01 E2= -0.4058058298D+00 EUMP2= -0.20045341482043D+03 Leave Link 804 at Wed Jul 27 18:45:10 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20538543D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1440781D-02 The Euclidean norm of the A-vectors is 8.0136091D-02 The Euclidean norm of the A-vectors is 3.2951841D-01 RLE energy= -0.4087201105 E3= -0.50370740D-02 EUMP3= -0.20045845189D+03 E4(DQ)= -0.30258936D-02 UMP4(DQ)= -0.20046147779D+03 E4(SDQ)= -0.45726170D-02 UMP4(SDQ)= -0.20046302451D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40869935D+00 E(CORR)= -0.20045630834D+03 NORM(A)= 0.10399534D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4719516D-03 The Euclidean norm of the A-vectors is 1.1899835D-02 The Euclidean norm of the A-vectors is 8.9688522D-02 RLE energy= -0.4151139414 DE(CORR)= -0.41410463D+00 E(CORR)= -0.20046171362D+03 NORM(A)= 0.10419597D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.4237858D-03 The Euclidean norm of the A-vectors is 5.9588619D-03 The Euclidean norm of the A-vectors is 2.5533992D-02 RLE energy= -0.4155044094 DE(CORR)= -0.41512918D+00 E(CORR)= -0.20046273817D+03 NORM(A)= 0.10422982D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7434913D-04 The Euclidean norm of the A-vectors is 1.0036006D-03 The Euclidean norm of the A-vectors is 5.8539040D-03 RLE energy= -0.4155355847 DE(CORR)= -0.41551285D+00 E(CORR)= -0.20046312184D+03 NORM(A)= 0.10423574D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4376979D-04 The Euclidean norm of the A-vectors is 2.6905418D-04 The Euclidean norm of the A-vectors is 1.3616909D-03 RLE energy= -0.4155367019 DE(CORR)= -0.41553483D+00 E(CORR)= -0.20046314382D+03 NORM(A)= 0.10423654D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0620037D-05 The Euclidean norm of the A-vectors is 8.6401703D-05 The Euclidean norm of the A-vectors is 4.9272549D-04 RLE energy= -0.4155349743 DE(CORR)= -0.41553631D+00 E(CORR)= -0.20046314530D+03 NORM(A)= 0.10423665D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4565945D-05 The Euclidean norm of the A-vectors is 2.9001121D-05 The Euclidean norm of the A-vectors is 1.6823261D-04 RLE energy= -0.4155356321 DE(CORR)= -0.41553628D+00 E(CORR)= -0.20046314527D+03 NORM(A)= 0.10423671D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.8083130D-06 The Euclidean norm of the A-vectors is 9.1373605D-06 The Euclidean norm of the A-vectors is 5.6786123D-05 RLE energy= -0.4155360010 DE(CORR)= -0.41553606D+00 E(CORR)= -0.20046314505D+03 NORM(A)= 0.10423674D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.6325369D-06 The Euclidean norm of the A-vectors is 3.2692464D-06 The Euclidean norm of the A-vectors is 1.9239226D-05 RLE energy= -0.4155361034 DE(CORR)= -0.41553613D+00 E(CORR)= -0.20046314512D+03 NORM(A)= 0.10423675D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.2267573D-07 The Euclidean norm of the A-vectors is 1.2016665D-06 The Euclidean norm of the A-vectors is 6.2800618D-06 RLE energy= -0.4155362017 DE(CORR)= -0.41553618D+00 E(CORR)= -0.20046314517D+03 NORM(A)= 0.10423675D+01 Largest amplitude= 4.09D-02 Time for triples= 1.16 seconds. T4(CCSD)= -0.44303283D-02 T5(CCSD)= 0.29275040D-03 CCSD(T)= -0.20046728275D+03 Leave Link 913 at Wed Jul 27 18:45:14 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 4 VARIABLE 4 STEP 1 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:45:14 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 2.689945( 1) 3 3 H 1 0.924558( 2) 2 11.646( 4) 4 4 H 2 0.924191( 3) 1 100.801( 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 2.689945 3 1 0 0.186638 0.000000 0.905524 4 1 0 -0.907817 0.000000 2.863140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.689945 0.000000 3 H 0.924558 1.794155 0.000000 4 H 3.003615 0.924191 2.242786 0.000000 Interatomic angles: F2-F1-H3= 11.6462 F1-F2-H4=100.8012 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 0.036059 1.398908 0.000000 2 9 0 0.036059 -1.291036 0.000000 3 1 0 0.222697 0.493384 0.000000 4 1 0 -0.871758 -1.464232 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 614.4127015 7.0928148 7.0118694 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:45:14 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7152061199 Hartrees. Leave Link 301 at Wed Jul 27 18:45:14 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:45:15 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:45:15 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') Leave Link 401 at Wed Jul 27 18:45:15 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230762806008273D+03 DIIS: error= 3.60D-05 at cycle 1. RMSDP=7.29D-06 MaxDP=9.44D-05 Cycle 2 Pass 1 IDiag 1: E=-0.230762806067038D+03 Delta-E= -0.000000058765 DIIS: error= 9.43D-06 at cycle 2. Coeff: 0.141D+00-0.114D+01 RMSDP=1.81D-06 MaxDP=2.80D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230762806071088D+03 Delta-E= -0.000000004050 DIIS: error= 4.17D-06 at cycle 3. Coeff: 0.483D-01-0.138D+00-0.910D+00 RMSDP=4.46D-07 MaxDP=5.59D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230762806071481D+03 Delta-E= -0.000000000393 DIIS: error= 1.40D-06 at cycle 4. Coeff:-0.926D-02 0.103D+00-0.103D+00-0.991D+00 RMSDP=2.06D-07 MaxDP=2.21D-06 Cycle 5 Pass 1 IDiag 1: E=-0.230762806071560D+03 Delta-E= -0.000000000079 DIIS: error= 4.67D-07 at cycle 5. Coeff:-0.495D-02 0.931D-02 0.122D+00 0.871D-01-0.121D+01 RMSDP=9.37D-08 MaxDP=1.14D-06 Cycle 6 Pass 1 IDiag 1: E=-0.230762806071570D+03 Delta-E= -0.000000000010 DIIS: error= 8.18D-08 at cycle 6. Coeff: 0.129D-02-0.491D-02-0.239D-01 0.891D-02 0.296D+00-0.128D+01 RMSDP=1.48D-08 MaxDP=2.18D-07 Cycle 7 Pass 1 IDiag 1: E=-0.230762806071570D+03 Delta-E= 0.000000000000 DIIS: error= 1.55D-08 at cycle 7. Coeff: 0.341D-03-0.117D-02-0.661D-02-0.339D-03 0.802D-01-0.248D+00 Coeff:-0.824D+00 RMSDP=1.30D-09 MaxDP=1.63D-08 SCF Done: E(RHF) = -200.047599952 A.U. after 7 cycles Convg = 0.1295D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000265688131D+02 PE=-5.417995494889D+02 EE= 1.110101746043D+02 Leave Link 502 at Wed Jul 27 18:45:16 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:45:16 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064885001D-01 E2= -0.5407554678D-01 alpha-beta T2 = 0.5896745007D-01 E2= -0.2976638772D+00 beta-beta T2 = 0.1064885001D-01 E2= -0.5407554678D-01 ANorm= 0.1039358047D+01 E2= -0.4058149708D+00 EUMP2= -0.20045341492250D+03 Leave Link 804 at Wed Jul 27 18:45:16 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20539745D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1444718D-02 The Euclidean norm of the A-vectors is 8.0150150D-02 The Euclidean norm of the A-vectors is 3.2957071D-01 RLE energy= -0.4087273266 E3= -0.50353164D-02 EUMP3= -0.20045845024D+03 E4(DQ)= -0.30266491D-02 UMP4(DQ)= -0.20046147689D+03 E4(SDQ)= -0.45738143D-02 UMP4(SDQ)= -0.20046302405D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40870659D+00 E(CORR)= -0.20045630655D+03 NORM(A)= 0.10399564D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4727416D-03 The Euclidean norm of the A-vectors is 1.1901768D-02 The Euclidean norm of the A-vectors is 8.9707228D-02 RLE energy= -0.4151224773 DE(CORR)= -0.41411292D+00 E(CORR)= -0.20046171287D+03 NORM(A)= 0.10419634D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.4247740D-03 The Euclidean norm of the A-vectors is 5.9607348D-03 The Euclidean norm of the A-vectors is 2.5541746D-02 RLE energy= -0.4155130886 DE(CORR)= -0.41513771D+00 E(CORR)= -0.20046273766D+03 NORM(A)= 0.10423021D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7461203D-04 The Euclidean norm of the A-vectors is 1.0040884D-03 The Euclidean norm of the A-vectors is 5.8563821D-03 RLE energy= -0.4155442816 DE(CORR)= -0.41552153D+00 E(CORR)= -0.20046312148D+03 NORM(A)= 0.10423614D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4389002D-04 The Euclidean norm of the A-vectors is 2.6924803D-04 The Euclidean norm of the A-vectors is 1.3626070D-03 RLE energy= -0.4155454005 DE(CORR)= -0.41554353D+00 E(CORR)= -0.20046314348D+03 NORM(A)= 0.10423694D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0675326D-05 The Euclidean norm of the A-vectors is 8.6491409D-05 The Euclidean norm of the A-vectors is 4.9318401D-04 RLE energy= -0.4155436709 DE(CORR)= -0.41554501D+00 E(CORR)= -0.20046314496D+03 NORM(A)= 0.10423705D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4582778D-05 The Euclidean norm of the A-vectors is 2.9032887D-05 The Euclidean norm of the A-vectors is 1.6841960D-04 RLE energy= -0.4155443296 DE(CORR)= -0.41554498D+00 E(CORR)= -0.20046314493D+03 NORM(A)= 0.10423711D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.8142269D-06 The Euclidean norm of the A-vectors is 9.1480581D-06 The Euclidean norm of the A-vectors is 5.6854653D-05 RLE energy= -0.4155446990 DE(CORR)= -0.41554476D+00 E(CORR)= -0.20046314471D+03 NORM(A)= 0.10423714D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.6356975D-06 The Euclidean norm of the A-vectors is 3.2740798D-06 The Euclidean norm of the A-vectors is 1.9266430D-05 RLE energy= -0.4155448015 DE(CORR)= -0.41554483D+00 E(CORR)= -0.20046314478D+03 NORM(A)= 0.10423714D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.2421231D-07 The Euclidean norm of the A-vectors is 1.2041850D-06 The Euclidean norm of the A-vectors is 6.2921837D-06 RLE energy= -0.4155448999 DE(CORR)= -0.41554488D+00 E(CORR)= -0.20046314483D+03 NORM(A)= 0.10423715D+01 Largest amplitude= 4.09D-02 Time for triples= 1.15 seconds. T4(CCSD)= -0.44307908D-02 T5(CCSD)= 0.29282222D-03 CCSD(T)= -0.20046728280D+03 Leave Link 913 at Wed Jul 27 18:45:20 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH FORWARD-DIFFERENCES NOT ACCURATE ENOUGH FOR VARIABLE 4 SWITCHING TO CENTRAL-DIFFERENCES NUMERICALLY ESTIMATING GRADIENTS ITERATION 4 VARIABLE 4 STEP 2 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:45:20 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 2.689945( 1) 3 3 H 1 0.924558( 2) 2 11.592( 4) 4 4 H 2 0.924191( 3) 1 100.801( 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 2.689945 3 1 0 0.185777 0.000000 0.905701 4 1 0 -0.907817 0.000000 2.863140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.689945 0.000000 3 H 0.924558 1.793889 0.000000 4 H 3.003615 0.924191 2.242212 0.000000 Interatomic angles: F2-F1-H3= 11.5917 F1-F2-H4=100.8012 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 0.036102 1.398917 0.000000 2 9 0 0.036102 -1.291028 0.000000 3 1 0 0.221879 0.493216 0.000000 4 1 0 -0.871715 -1.464223 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 614.6641105 7.0928332 7.0119201 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:45:20 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7156593794 Hartrees. Leave Link 301 at Wed Jul 27 18:45:20 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:45:21 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:45:21 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') Leave Link 401 at Wed Jul 27 18:45:21 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230763257218012D+03 DIIS: error= 7.21D-05 at cycle 1. RMSDP=1.10D-05 MaxDP=1.89D-04 Cycle 2 Pass 1 IDiag 1: E=-0.230763257360287D+03 Delta-E= -0.000000142275 DIIS: error= 1.88D-05 at cycle 2. Coeff: 0.259D+00-0.126D+01 RMSDP=3.49D-06 MaxDP=6.16D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230763257373222D+03 Delta-E= -0.000000012935 DIIS: error= 3.88D-06 at cycle 3. Coeff:-0.913D-01 0.519D+00-0.143D+01 RMSDP=8.17D-07 MaxDP=1.01D-05 Cycle 4 Pass 1 IDiag 1: E=-0.230763257374119D+03 Delta-E= -0.000000000897 DIIS: error= 1.06D-06 at cycle 4. Coeff:-0.116D-01 0.585D-01 0.227D-01-0.107D+01 RMSDP=1.83D-07 MaxDP=2.34D-06 Cycle 5 Pass 1 IDiag 1: E=-0.230763257374163D+03 Delta-E= -0.000000000043 DIIS: error= 4.66D-07 at cycle 5. Coeff: 0.107D-01-0.617D-01 0.205D+00-0.216D+00-0.938D+00 RMSDP=5.69D-08 MaxDP=7.70D-07 Cycle 6 Pass 1 IDiag 1: E=-0.230763257374166D+03 Delta-E= -0.000000000004 DIIS: error= 4.11D-08 at cycle 6. Coeff: 0.180D-03-0.107D-02-0.548D-02 0.407D-01 0.119D-01-0.105D+01 RMSDP=5.35D-09 MaxDP=6.56D-08 SCF Done: E(RHF) = -200.047597995 A.U. after 6 cycles Convg = 0.5353D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000265827920D+02 PE=-5.418002122167D+02 EE= 1.110103720505D+02 Leave Link 502 at Wed Jul 27 18:45:21 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:45:21 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064896800D-01 E2= -0.5407594011D-01 alpha-beta T2 = 0.5896782190D-01 E2= -0.2976651497D+00 beta-beta T2 = 0.1064896800D-01 E2= -0.5407594011D-01 ANorm= 0.1039358340D+01 E2= -0.4058170300D+00 EUMP2= -0.20045341502475D+03 Leave Link 804 at Wed Jul 27 18:45:22 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20540839D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1446044D-02 The Euclidean norm of the A-vectors is 8.0151676D-02 The Euclidean norm of the A-vectors is 3.2957268D-01 RLE energy= -0.4087288987 E3= -0.50349558D-02 EUMP3= -0.20045844998D+03 E4(DQ)= -0.30265949D-02 UMP4(DQ)= -0.20046147658D+03 E4(SDQ)= -0.45739148D-02 UMP4(SDQ)= -0.20046302390D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40870817D+00 E(CORR)= -0.20045630617D+03 NORM(A)= 0.10399566D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4726070D-03 The Euclidean norm of the A-vectors is 1.1901900D-02 The Euclidean norm of the A-vectors is 8.9706299D-02 RLE energy= -0.4151241940 DE(CORR)= -0.41411469D+00 E(CORR)= -0.20046171268D+03 NORM(A)= 0.10419637D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.4248906D-03 The Euclidean norm of the A-vectors is 5.9609586D-03 The Euclidean norm of the A-vectors is 2.5542119D-02 RLE energy= -0.4155148153 DE(CORR)= -0.41513941D+00 E(CORR)= -0.20046273740D+03 NORM(A)= 0.10423024D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7451593D-04 The Euclidean norm of the A-vectors is 1.0039440D-03 The Euclidean norm of the A-vectors is 5.8557707D-03 RLE energy= -0.4155460100 DE(CORR)= -0.41552326D+00 E(CORR)= -0.20046312126D+03 NORM(A)= 0.10423616D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4384506D-04 The Euclidean norm of the A-vectors is 2.6918561D-04 The Euclidean norm of the A-vectors is 1.3622936D-03 RLE energy= -0.4155471287 DE(CORR)= -0.41554526D+00 E(CORR)= -0.20046314325D+03 NORM(A)= 0.10423697D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0652299D-05 The Euclidean norm of the A-vectors is 8.6456042D-05 The Euclidean norm of the A-vectors is 4.9302114D-04 RLE energy= -0.4155453995 DE(CORR)= -0.41554674D+00 E(CORR)= -0.20046314473D+03 NORM(A)= 0.10423707D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4575420D-05 The Euclidean norm of the A-vectors is 2.9019336D-05 The Euclidean norm of the A-vectors is 1.6835745D-04 RLE energy= -0.4155460581 DE(CORR)= -0.41554671D+00 E(CORR)= -0.20046314470D+03 NORM(A)= 0.10423713D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.8110002D-06 The Euclidean norm of the A-vectors is 9.1429530D-06 The Euclidean norm of the A-vectors is 5.6832786D-05 RLE energy= -0.4155464273 DE(CORR)= -0.41554649D+00 E(CORR)= -0.20046314449D+03 NORM(A)= 0.10423716D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.6338249D-06 The Euclidean norm of the A-vectors is 3.2716383D-06 The Euclidean norm of the A-vectors is 1.9255611D-05 RLE energy= -0.4155465298 DE(CORR)= -0.41554655D+00 E(CORR)= -0.20046314455D+03 NORM(A)= 0.10423717D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.2333409D-07 The Euclidean norm of the A-vectors is 1.2028149D-06 The Euclidean norm of the A-vectors is 6.2861515D-06 RLE energy= -0.4155466281 DE(CORR)= -0.41554661D+00 E(CORR)= -0.20046314460D+03 NORM(A)= 0.10423717D+01 Largest amplitude= 4.09D-02 Time for triples= 1.16 seconds. T4(CCSD)= -0.44310702D-02 T5(CCSD)= 0.29285169D-03 CCSD(T)= -0.20046728282D+03 Leave Link 913 at Wed Jul 27 18:45:26 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 4 VARIABLE 5 STEP 1 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:45:26 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 2.689945( 1) 3 3 H 1 0.924558( 2) 2 11.619( 4) 4 4 H 2 0.924191( 3) 1 100.825( 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 2.689945 3 1 0 0.186208 0.000000 0.905613 4 1 0 -0.907745 0.000000 2.863518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.689945 0.000000 3 H 0.924558 1.794022 0.000000 4 H 3.003953 0.924191 2.242794 0.000000 Interatomic angles: F2-F1-H3= 11.6189 F1-F2-H4=100.825 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 0.036077 1.398932 0.000000 2 9 0 0.036077 -1.291013 0.000000 3 1 0 0.222284 0.493319 0.000000 4 1 0 -0.871668 -1.464586 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 614.6418903 7.0927101 7.0117969 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:45:26 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7152234177 Hartrees. Leave Link 301 at Wed Jul 27 18:45:26 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:45:27 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:45:27 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') Leave Link 401 at Wed Jul 27 18:45:27 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230762823019161D+03 DIIS: error= 3.60D-05 at cycle 1. RMSDP=7.03D-06 MaxDP=9.42D-05 Cycle 2 Pass 1 IDiag 1: E=-0.230762823080568D+03 Delta-E= -0.000000061407 DIIS: error= 9.41D-06 at cycle 2. Coeff: 0.254D+00-0.125D+01 RMSDP=2.21D-06 MaxDP=3.05D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230762823086064D+03 Delta-E= -0.000000005496 DIIS: error= 2.00D-06 at cycle 3. Coeff:-0.777D-01 0.460D+00-0.138D+01 RMSDP=5.31D-07 MaxDP=5.08D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230762823086466D+03 Delta-E= -0.000000000401 DIIS: error= 8.85D-07 at cycle 4. Coeff:-0.308D-01 0.169D+00-0.228D+00-0.910D+00 RMSDP=1.33D-07 MaxDP=1.17D-06 Cycle 5 Pass 1 IDiag 1: E=-0.230762823086493D+03 Delta-E= -0.000000000028 DIIS: error= 2.81D-07 at cycle 5. Coeff: 0.117D-01-0.684D-01 0.210D+00-0.358D-01-0.112D+01 RMSDP=5.25D-08 MaxDP=5.42D-07 Cycle 6 Pass 1 IDiag 1: E=-0.230762823086496D+03 Delta-E= -0.000000000003 DIIS: error= 2.54D-08 at cycle 6. Coeff: 0.124D-03-0.806D-03-0.523D-02 0.190D-01 0.594D-01-0.107D+01 RMSDP=3.71D-09 MaxDP=3.63D-08 SCF Done: E(RHF) = -200.047599669 A.U. after 6 cycles Convg = 0.3713D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000265763733D+02 PE=-5.417995660747D+02 EE= 1.110101666149D+02 Leave Link 502 at Wed Jul 27 18:45:27 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:45:27 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064885139D-01 E2= -0.5407562693D-01 alpha-beta T2 = 0.5896738736D-01 E2= -0.2976640159D+00 beta-beta T2 = 0.1064885139D-01 E2= -0.5407562693D-01 ANorm= 0.1039358018D+01 E2= -0.4058152697D+00 EUMP2= -0.20045341493846D+03 Leave Link 804 at Wed Jul 27 18:45:28 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20540013D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1444125D-02 The Euclidean norm of the A-vectors is 8.0150466D-02 The Euclidean norm of the A-vectors is 3.2957287D-01 RLE energy= -0.4087276054 E3= -0.50353217D-02 EUMP3= -0.20045845026D+03 E4(DQ)= -0.30266095D-02 UMP4(DQ)= -0.20046147687D+03 E4(SDQ)= -0.45737550D-02 UMP4(SDQ)= -0.20046302402D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40870687D+00 E(CORR)= -0.20045630654D+03 NORM(A)= 0.10399563D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4726890D-03 The Euclidean norm of the A-vectors is 1.1901540D-02 The Euclidean norm of the A-vectors is 8.9706184D-02 RLE energy= -0.4151227349 DE(CORR)= -0.41411318D+00 E(CORR)= -0.20046171285D+03 NORM(A)= 0.10419634D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.4245262D-03 The Euclidean norm of the A-vectors is 5.9604298D-03 The Euclidean norm of the A-vectors is 2.5540764D-02 RLE energy= -0.4155133338 DE(CORR)= -0.41513796D+00 E(CORR)= -0.20046273763D+03 NORM(A)= 0.10423020D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7457330D-04 The Euclidean norm of the A-vectors is 1.0039263D-03 The Euclidean norm of the A-vectors is 5.8554963D-03 RLE energy= -0.4155445259 DE(CORR)= -0.41552178D+00 E(CORR)= -0.20046312145D+03 NORM(A)= 0.10423613D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4385785D-04 The Euclidean norm of the A-vectors is 2.6920006D-04 The Euclidean norm of the A-vectors is 1.3623302D-03 RLE energy= -0.4155456445 DE(CORR)= -0.41554377D+00 E(CORR)= -0.20046314344D+03 NORM(A)= 0.10423693D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0667957D-05 The Euclidean norm of the A-vectors is 8.6474465D-05 The Euclidean norm of the A-vectors is 4.9307974D-04 RLE energy= -0.4155439151 DE(CORR)= -0.41554525D+00 E(CORR)= -0.20046314492D+03 NORM(A)= 0.10423704D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4580972D-05 The Euclidean norm of the A-vectors is 2.9028186D-05 The Euclidean norm of the A-vectors is 1.6840011D-04 RLE energy= -0.4155445738 DE(CORR)= -0.41554522D+00 E(CORR)= -0.20046314489D+03 NORM(A)= 0.10423710D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.8136218D-06 The Euclidean norm of the A-vectors is 9.1463955D-06 The Euclidean norm of the A-vectors is 5.6849718D-05 RLE energy= -0.4155449431 DE(CORR)= -0.41554501D+00 E(CORR)= -0.20046314467D+03 NORM(A)= 0.10423712D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.6355317D-06 The Euclidean norm of the A-vectors is 3.2736894D-06 The Euclidean norm of the A-vectors is 1.9265232D-05 RLE energy= -0.4155450456 DE(CORR)= -0.41554507D+00 E(CORR)= -0.20046314474D+03 NORM(A)= 0.10423713D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.2420262D-07 The Euclidean norm of the A-vectors is 1.2041693D-06 The Euclidean norm of the A-vectors is 6.2920577D-06 RLE energy= -0.4155451440 DE(CORR)= -0.41554513D+00 E(CORR)= -0.20046314479D+03 NORM(A)= 0.10423714D+01 Largest amplitude= 4.08D-02 Time for triples= 1.16 seconds. T4(CCSD)= -0.44308340D-02 T5(CCSD)= 0.29281269D-03 CCSD(T)= -0.20046728282D+03 Leave Link 913 at Wed Jul 27 18:45:32 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH FORWARD-DIFFERENCES NOT ACCURATE ENOUGH FOR VARIABLE 5 SWITCHING TO CENTRAL-DIFFERENCES NUMERICALLY ESTIMATING GRADIENTS ITERATION 4 VARIABLE 5 STEP 2 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:45:32 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 2.689945( 1) 3 3 H 1 0.924558( 2) 2 11.619( 4) 4 4 H 2 0.924191( 3) 1 100.777( 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 2.689945 3 1 0 0.186208 0.000000 0.905613 4 1 0 -0.907889 0.000000 2.862762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.689945 0.000000 3 H 0.924558 1.794022 0.000000 4 H 3.003277 0.924191 2.242204 0.000000 Interatomic angles: F2-F1-H3= 11.6189 F1-F2-H4=100.7774 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 0.036084 1.398894 0.000000 2 9 0 0.036084 -1.291051 0.000000 3 1 0 0.222292 0.493281 0.000000 4 1 0 -0.871805 -1.463868 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 614.4353540 7.0929379 7.0119926 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:45:32 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7156425967 Hartrees. Leave Link 301 at Wed Jul 27 18:45:32 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:45:32 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:45:33 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') Leave Link 401 at Wed Jul 27 18:45:33 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230763240760897D+03 DIIS: error= 5.74D-05 at cycle 1. RMSDP=9.25D-06 MaxDP=1.64D-04 Cycle 2 Pass 1 IDiag 1: E=-0.230763240869987D+03 Delta-E= -0.000000109090 DIIS: error= 1.66D-05 at cycle 2. Coeff: 0.255D+00-0.126D+01 RMSDP=2.88D-06 MaxDP=5.28D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230763240879349D+03 Delta-E= -0.000000009361 DIIS: error= 3.17D-06 at cycle 3. Coeff:-0.520D-01 0.321D+00-0.127D+01 RMSDP=6.20D-07 MaxDP=7.74D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230763240879986D+03 Delta-E= -0.000000000637 DIIS: error= 1.63D-06 at cycle 4. Coeff:-0.392D-01 0.211D+00-0.277D+00-0.894D+00 RMSDP=2.15D-07 MaxDP=2.52D-06 Cycle 5 Pass 1 IDiag 1: E=-0.230763240880064D+03 Delta-E= -0.000000000078 DIIS: error= 4.30D-07 at cycle 5. Coeff: 0.109D-01-0.626D-01 0.196D+00 0.835D-01-0.123D+01 RMSDP=8.76D-08 MaxDP=1.23D-06 Cycle 6 Pass 1 IDiag 1: E=-0.230763240880071D+03 Delta-E= -0.000000000007 DIIS: error= 4.41D-08 at cycle 6. Coeff: 0.834D-03-0.487D-02 0.202D-02 0.214D-01 0.372D-01-0.106D+01 RMSDP=6.33D-09 MaxDP=7.94D-08 SCF Done: E(RHF) = -200.047598283 A.U. after 6 cycles Convg = 0.6328D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000265751340D+02 PE=-5.418001971874D+02 EE= 1.110103811734D+02 Leave Link 502 at Wed Jul 27 18:45:33 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:45:33 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064896666D-01 E2= -0.5407586024D-01 alpha-beta T2 = 0.5896788434D-01 E2= -0.2976650112D+00 beta-beta T2 = 0.1064896666D-01 E2= -0.5407586024D-01 ANorm= 0.1039358368D+01 E2= -0.4058167317D+00 EUMP2= -0.20045341501512D+03 Leave Link 804 at Wed Jul 27 18:45:34 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20540572D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1446638D-02 The Euclidean norm of the A-vectors is 8.0151362D-02 The Euclidean norm of the A-vectors is 3.2957052D-01 RLE energy= -0.4087286203 E3= -0.50349503D-02 EUMP3= -0.20045844997D+03 E4(DQ)= -0.30266344D-02 UMP4(DQ)= -0.20046147660D+03 E4(SDQ)= -0.45739741D-02 UMP4(SDQ)= -0.20046302394D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40870790D+00 E(CORR)= -0.20045630618D+03 NORM(A)= 0.10399566D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4726595D-03 The Euclidean norm of the A-vectors is 1.1902129D-02 The Euclidean norm of the A-vectors is 8.9707346D-02 RLE energy= -0.4151239367 DE(CORR)= -0.41411443D+00 E(CORR)= -0.20046171272D+03 NORM(A)= 0.10419637D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.4251385D-03 The Euclidean norm of the A-vectors is 5.9612637D-03 The Euclidean norm of the A-vectors is 2.5543102D-02 RLE energy= -0.4155145704 DE(CORR)= -0.41513915D+00 E(CORR)= -0.20046273744D+03 NORM(A)= 0.10423025D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7455465D-04 The Euclidean norm of the A-vectors is 1.0041063D-03 The Euclidean norm of the A-vectors is 5.8566569D-03 RLE energy= -0.4155457661 DE(CORR)= -0.41552302D+00 E(CORR)= -0.20046312130D+03 NORM(A)= 0.10423617D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4387724D-04 The Euclidean norm of the A-vectors is 2.6923362D-04 The Euclidean norm of the A-vectors is 1.3625706D-03 RLE energy= -0.4155468851 DE(CORR)= -0.41554501D+00 E(CORR)= -0.20046314330D+03 NORM(A)= 0.10423698D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0659664D-05 The Euclidean norm of the A-vectors is 8.6472999D-05 The Euclidean norm of the A-vectors is 4.9312555D-04 RLE energy= -0.4155451557 DE(CORR)= -0.41554649D+00 E(CORR)= -0.20046314477D+03 NORM(A)= 0.10423708D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4577228D-05 The Euclidean norm of the A-vectors is 2.9024044D-05 The Euclidean norm of the A-vectors is 1.6837699D-04 RLE energy= -0.4155458142 DE(CORR)= -0.41554646D+00 E(CORR)= -0.20046314475D+03 NORM(A)= 0.10423714D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.8116056D-06 The Euclidean norm of the A-vectors is 9.1446170D-06 The Euclidean norm of the A-vectors is 5.6837730D-05 RLE energy= -0.4155461835 DE(CORR)= -0.41554625D+00 E(CORR)= -0.20046314453D+03 NORM(A)= 0.10423717D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.6339886D-06 The Euclidean norm of the A-vectors is 3.2720268D-06 The Euclidean norm of the A-vectors is 1.9256809D-05 RLE energy= -0.4155462860 DE(CORR)= -0.41554631D+00 E(CORR)= -0.20046314459D+03 NORM(A)= 0.10423718D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.2334483D-07 The Euclidean norm of the A-vectors is 1.2028322D-06 The Euclidean norm of the A-vectors is 6.2862756D-06 RLE energy= -0.4155463844 DE(CORR)= -0.41554637D+00 E(CORR)= -0.20046314465D+03 NORM(A)= 0.10423718D+01 Largest amplitude= 4.09D-02 Time for triples= 1.16 seconds. T4(CCSD)= -0.44310271D-02 T5(CCSD)= 0.29286121D-03 CCSD(T)= -0.20046728282D+03 Leave Link 913 at Wed Jul 27 18:45:37 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH GRADIENT ESTIMATION COMPLETE Hessian updated using Powell update ITERATION 5 HESSIAN EIGENVECTORS AND EIGENVALUES 1 2 3 4 5 EIGENVALUES -- 0.00212 0.01438 0.04552 0.60072 0.62327 1 r1 0.22229 0.97467 0.02400 -0.00231 0.00415 2 r2 -0.00225 0.00295 -0.00364 0.99997 0.00634 3 r3 -0.00258 -0.00347 -0.00863 -0.00637 0.99993 4 a1 -0.45423 0.08172 0.88710 0.00192 0.00678 5 a2 0.86270 -0.20811 0.46085 0.00420 0.00551 MINIMUM SEARCH. TAKING SIMPLE RFO STEP SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL MODES VALUE TAKEN LAMDA= -0.00000008 STEP TAKEN. STEPSIZE IS 0.005739 CURRENT PARAMETER VALUES (INTERNAL COORDINATES) I X GRADIENT DISPLACEMENT NEWX 1 5.083259 -0.000007 0.001616 5.084875 2 1.747162 0.000002 -0.000013 1.747149 3 1.746467 -0.000005 -0.000004 1.746462 4 0.202789 0.000022 -0.002945 0.199844 5 1.759313 0.000000 0.004654 1.763967 ITEM VALUE THRESHOLD CONVERGED? MAXIMUM FORCE 0.000022 0.000450 YES RMS FORCE 0.000011 0.000300 YES MAXIMUM DISPLACEMENT 0.004654 0.001800 NO RMS DISPLACEMENT 0.002567 0.001200 NO PREDICTED CHANGE IN ENERGY 0.000000 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:45:37 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 2.690800( 1) 3 3 H 1 0.924552( 2) 2 11.450( 4) 4 4 H 2 0.924188( 3) 1 101.068( 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 2.690800 3 1 0 0.183539 0.000000 0.906151 4 1 0 -0.906999 0.000000 2.868218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.690800 0.000000 3 H 0.924552 1.794062 0.000000 4 H 3.008209 0.924188 2.244767 0.000000 Interatomic angles: F2-F1-H3= 11.4502 F1-F2-H4=101.0678 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 0.036173 1.399578 0.000000 2 9 0 0.036173 -1.291222 0.000000 3 1 0 0.219712 0.493428 0.000000 4 1 0 -0.870826 -1.468639 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 616.4887912 7.0870903 7.0065438 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:45:37 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7076999081 Hartrees. Leave Link 301 at Wed Jul 27 18:45:38 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:45:38 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:45:38 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') Leave Link 401 at Wed Jul 27 18:45:38 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230755297313179D+03 DIIS: error= 3.53D-04 at cycle 1. RMSDP=6.69D-05 MaxDP=1.02D-03 Cycle 2 Pass 1 IDiag 1: E=-0.230755302827762D+03 Delta-E= -0.000005514583 DIIS: error= 1.03D-04 at cycle 2. Coeff: 0.260D+00-0.126D+01 RMSDP=2.10D-05 MaxDP=3.29D-04 Cycle 3 Pass 1 IDiag 1: E=-0.230755303304866D+03 Delta-E= -0.000000477104 DIIS: error= 1.87D-05 at cycle 3. Coeff:-0.735D-01 0.419D+00-0.135D+01 RMSDP=4.51D-06 MaxDP=4.88D-05 Cycle 4 Pass 1 IDiag 1: E=-0.230755303336085D+03 Delta-E= -0.000000031219 DIIS: error= 8.03D-06 at cycle 4. Coeff:-0.322D-01 0.169D+00-0.220D+00-0.917D+00 RMSDP=1.27D-06 MaxDP=1.36D-05 Cycle 5 Pass 1 IDiag 1: E=-0.230755303338785D+03 Delta-E= -0.000000002700 DIIS: error= 2.59D-06 at cycle 5. Coeff: 0.113D-01-0.637D-01 0.216D+00-0.263D-01-0.114D+01 RMSDP=5.62D-07 MaxDP=6.94D-06 Cycle 6 Pass 1 IDiag 1: E=-0.230755303339106D+03 Delta-E= -0.000000000321 DIIS: error= 2.91D-07 at cycle 6. Coeff: 0.681D-03-0.394D-02 0.927D-04 0.284D-01 0.295D-01-0.105D+01 RMSDP=4.42D-08 MaxDP=5.29D-07 Cycle 7 Pass 1 IDiag 1: E=-0.230755303339109D+03 Delta-E= -0.000000000003 DIIS: error= 5.70D-08 at cycle 7. Coeff:-0.345D-03 0.201D-02-0.475D-02-0.331D-02 0.232D-01 0.163D+00 Coeff:-0.118D+01 RMSDP=7.70D-09 MaxDP=9.91D-08 SCF Done: E(RHF) = -200.047603431 A.U. after 7 cycles Convg = 0.7704D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000265313641D+02 PE=-5.417848757555D+02 EE= 1.110030410523D+02 Leave Link 502 at Wed Jul 27 18:45:39 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:45:39 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064847446D-01 E2= -0.5407475538D-01 alpha-beta T2 = 0.5896625616D-01 E2= -0.2976615235D+00 beta-beta T2 = 0.1064847446D-01 E2= -0.5407475538D-01 ANorm= 0.1039357111D+01 E2= -0.4058110342D+00 EUMP2= -0.20045341446522D+03 Leave Link 804 at Wed Jul 27 18:45:39 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20538087D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1434090D-02 The Euclidean norm of the A-vectors is 8.0136568D-02 The Euclidean norm of the A-vectors is 3.2953900D-01 RLE energy= -0.4087250698 E3= -0.50367641D-02 EUMP3= -0.20045845123D+03 E4(DQ)= -0.30266141D-02 UMP4(DQ)= -0.20046147784D+03 E4(SDQ)= -0.45730465D-02 UMP4(SDQ)= -0.20046302428D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40870431D+00 E(CORR)= -0.20045630774D+03 NORM(A)= 0.10399555D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4724272D-03 The Euclidean norm of the A-vectors is 1.1896470D-02 The Euclidean norm of the A-vectors is 8.9682925D-02 RLE energy= -0.4151196231 DE(CORR)= -0.41410984D+00 E(CORR)= -0.20046171327D+03 NORM(A)= 0.10419624D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.4217371D-03 The Euclidean norm of the A-vectors is 5.9560584D-03 The Euclidean norm of the A-vectors is 2.5527114D-02 RLE energy= -0.4155100794 DE(CORR)= -0.41513489D+00 E(CORR)= -0.20046273832D+03 NORM(A)= 0.10423008D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7440834D-04 The Euclidean norm of the A-vectors is 1.0024598D-03 The Euclidean norm of the A-vectors is 5.8470886D-03 RLE energy= -0.4155412582 DE(CORR)= -0.41551853D+00 E(CORR)= -0.20046312196D+03 NORM(A)= 0.10423600D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4361326D-04 The Euclidean norm of the A-vectors is 2.6880636D-04 The Euclidean norm of the A-vectors is 1.3599791D-03 RLE energy= -0.4155423742 DE(CORR)= -0.41554051D+00 E(CORR)= -0.20046314394D+03 NORM(A)= 0.10423681D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0649629D-05 The Euclidean norm of the A-vectors is 8.6359822D-05 The Euclidean norm of the A-vectors is 4.9218825D-04 RLE energy= -0.4155406459 DE(CORR)= -0.41554198D+00 E(CORR)= -0.20046314541D+03 NORM(A)= 0.10423691D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4576626D-05 The Euclidean norm of the A-vectors is 2.9002956D-05 The Euclidean norm of the A-vectors is 1.6827263D-04 RLE energy= -0.4155413057 DE(CORR)= -0.41554195D+00 E(CORR)= -0.20046314538D+03 NORM(A)= 0.10423697D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.8150415D-06 The Euclidean norm of the A-vectors is 9.1388853D-06 The Euclidean norm of the A-vectors is 5.6833562D-05 RLE energy= -0.4155416740 DE(CORR)= -0.41554174D+00 E(CORR)= -0.20046314517D+03 NORM(A)= 0.10423700D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.6387829D-06 The Euclidean norm of the A-vectors is 3.2750184D-06 The Euclidean norm of the A-vectors is 1.9281165D-05 RLE energy= -0.4155417766 DE(CORR)= -0.41554180D+00 E(CORR)= -0.20046314523D+03 NORM(A)= 0.10423701D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.2668994D-07 The Euclidean norm of the A-vectors is 1.2077088D-06 The Euclidean norm of the A-vectors is 6.3069323D-06 RLE energy= -0.4155418750 DE(CORR)= -0.41554186D+00 E(CORR)= -0.20046314529D+03 NORM(A)= 0.10423701D+01 Largest amplitude= 4.08D-02 Time for triples= 1.16 seconds. T4(CCSD)= -0.44301950D-02 T5(CCSD)= 0.29263297D-03 CCSD(T)= -0.20046728285D+03 Leave Link 913 at Wed Jul 27 18:45:43 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 5 VARIABLE 1 STEP 1 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:45:43 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 2.691032( 1) 3 3 H 1 0.924552( 2) 2 11.450( 4) 4 4 H 2 0.924188( 3) 1 101.068( 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 2.691032 3 1 0 0.183539 0.000000 0.906151 4 1 0 -0.906999 0.000000 2.868450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.691032 0.000000 3 H 0.924552 1.794294 0.000000 4 H 3.008430 0.924188 2.244970 0.000000 Interatomic angles: F2-F1-H3= 11.4502 F1-F2-H4=101.0678 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 0.036173 1.399695 0.000000 2 9 0 0.036173 -1.291338 0.000000 3 1 0 0.219712 0.493544 0.000000 4 1 0 -0.870826 -1.468755 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 616.4888050 7.0858641 7.0053453 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:45:43 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7058443369 Hartrees. Leave Link 301 at Wed Jul 27 18:45:43 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:45:44 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:45:44 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') Leave Link 401 at Wed Jul 27 18:45:44 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230753448417073D+03 DIIS: error= 2.91D-06 at cycle 1. RMSDP=5.74D-07 MaxDP=7.89D-06 Cycle 2 Pass 1 IDiag 1: E=-0.230753448417547D+03 Delta-E= -0.000000000474 DIIS: error= 6.60D-07 at cycle 2. Coeff: 0.684D-01-0.107D+01 RMSDP=1.46D-07 MaxDP=1.52D-06 Cycle 3 Pass 1 IDiag 1: E=-0.230753448417577D+03 Delta-E= -0.000000000031 DIIS: error= 4.72D-07 at cycle 3. Coeff: 0.571D-01-0.230D+00-0.827D+00 RMSDP=4.10D-08 MaxDP=4.56D-07 Cycle 4 Pass 1 IDiag 1: E=-0.230753448417581D+03 Delta-E= -0.000000000004 DIIS: error= 1.33D-07 at cycle 4. Coeff:-0.129D-01 0.136D+00 0.389D-01-0.116D+01 RMSDP=1.99D-08 MaxDP=2.32D-07 Cycle 5 Pass 1 IDiag 1: E=-0.230753448417582D+03 Delta-E= -0.000000000001 DIIS: error= 2.43D-08 at cycle 5. Coeff:-0.214D-02-0.275D-02 0.413D-01 0.155D+00-0.119D+01 RMSDP=4.21D-09 MaxDP=5.10D-08 SCF Done: E(RHF) = -200.047604081 A.U. after 5 cycles Convg = 0.4209D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000265006659D+02 PE=-5.417811787460D+02 EE= 1.110012296625D+02 Leave Link 502 at Wed Jul 27 18:45:45 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:45:45 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064843901D-01 E2= -0.5407452326D-01 alpha-beta T2 = 0.5896637520D-01 E2= -0.2976612394D+00 beta-beta T2 = 0.1064843901D-01 E2= -0.5407452326D-01 ANorm= 0.1039357135D+01 E2= -0.4058102859D+00 EUMP2= -0.20045341436660D+03 Leave Link 804 at Wed Jul 27 18:45:45 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20537443D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1433765D-02 The Euclidean norm of the A-vectors is 8.0132921D-02 The Euclidean norm of the A-vectors is 3.2952550D-01 RLE energy= -0.4087245493 E3= -0.50369236D-02 EUMP3= -0.20045845129D+03 E4(DQ)= -0.30267013D-02 UMP4(DQ)= -0.20046147799D+03 E4(SDQ)= -0.45730835D-02 UMP4(SDQ)= -0.20046302437D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40870379D+00 E(CORR)= -0.20045630787D+03 NORM(A)= 0.10399556D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4724350D-03 The Euclidean norm of the A-vectors is 1.1895821D-02 The Euclidean norm of the A-vectors is 8.9679195D-02 RLE energy= -0.4151190967 DE(CORR)= -0.41410928D+00 E(CORR)= -0.20046171336D+03 NORM(A)= 0.10419625D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.4217349D-03 The Euclidean norm of the A-vectors is 5.9558537D-03 The Euclidean norm of the A-vectors is 2.5526399D-02 RLE energy= -0.4155095550 DE(CORR)= -0.41513437D+00 E(CORR)= -0.20046273845D+03 NORM(A)= 0.10423009D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7442043D-04 The Euclidean norm of the A-vectors is 1.0024361D-03 The Euclidean norm of the A-vectors is 5.8469441D-03 RLE energy= -0.4155407340 DE(CORR)= -0.41551800D+00 E(CORR)= -0.20046312208D+03 NORM(A)= 0.10423601D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4361193D-04 The Euclidean norm of the A-vectors is 2.6879975D-04 The Euclidean norm of the A-vectors is 1.3599436D-03 RLE energy= -0.4155418499 DE(CORR)= -0.41553998D+00 E(CORR)= -0.20046314406D+03 NORM(A)= 0.10423682D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0652887D-05 The Euclidean norm of the A-vectors is 8.6357084D-05 The Euclidean norm of the A-vectors is 4.9214994D-04 RLE energy= -0.4155401216 DE(CORR)= -0.41554146D+00 E(CORR)= -0.20046314554D+03 NORM(A)= 0.10423693D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4576546D-05 The Euclidean norm of the A-vectors is 2.9001929D-05 The Euclidean norm of the A-vectors is 1.6825922D-04 RLE energy= -0.4155407815 DE(CORR)= -0.41554143D+00 E(CORR)= -0.20046314551D+03 NORM(A)= 0.10423699D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.8153638D-06 The Euclidean norm of the A-vectors is 9.1387225D-06 The Euclidean norm of the A-vectors is 5.6831295D-05 RLE energy= -0.4155411497 DE(CORR)= -0.41554121D+00 E(CORR)= -0.20046314529D+03 NORM(A)= 0.10423701D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.6391144D-06 The Euclidean norm of the A-vectors is 3.2751516D-06 The Euclidean norm of the A-vectors is 1.9283096D-05 RLE energy= -0.4155412524 DE(CORR)= -0.41554128D+00 E(CORR)= -0.20046314536D+03 NORM(A)= 0.10423702D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.2692096D-07 The Euclidean norm of the A-vectors is 1.2079806D-06 The Euclidean norm of the A-vectors is 6.3080944D-06 RLE energy= -0.4155413508 DE(CORR)= -0.41554133D+00 E(CORR)= -0.20046314541D+03 NORM(A)= 0.10423702D+01 Largest amplitude= 4.08D-02 Time for triples= 1.15 seconds. T4(CCSD)= -0.44300612D-02 T5(CCSD)= 0.29262717D-03 CCSD(T)= -0.20046728285D+03 Leave Link 913 at Wed Jul 27 18:45:49 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH FORWARD-DIFFERENCES NOT ACCURATE ENOUGH FOR VARIABLE 1 SWITCHING TO CENTRAL-DIFFERENCES NUMERICALLY ESTIMATING GRADIENTS ITERATION 5 VARIABLE 1 STEP 2 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:45:49 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 2.690568( 1) 3 3 H 1 0.924552( 2) 2 11.450( 4) 4 4 H 2 0.924188( 3) 1 101.068( 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 2.690568 3 1 0 0.183539 0.000000 0.906151 4 1 0 -0.906999 0.000000 2.867985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.690568 0.000000 3 H 0.924552 1.793831 0.000000 4 H 3.007987 0.924188 2.244564 0.000000 Interatomic angles: F2-F1-H3= 11.4502 F1-F2-H4=101.0678 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 0.036173 1.399462 0.000000 2 9 0 0.036173 -1.291105 0.000000 3 1 0 0.219712 0.493312 0.000000 4 1 0 -0.870826 -1.468523 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 616.4887774 7.0883168 7.0077426 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:45:49 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7095558242 Hartrees. Leave Link 301 at Wed Jul 27 18:45:49 2005, MaxMem= 20000000 cpu: 0.1 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:45:50 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:45:50 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') Leave Link 401 at Wed Jul 27 18:45:50 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230757158600136D+03 DIIS: error= 5.82D-06 at cycle 1. RMSDP=1.15D-06 MaxDP=1.58D-05 Cycle 2 Pass 1 IDiag 1: E=-0.230757158602033D+03 Delta-E= -0.000000001897 DIIS: error= 1.32D-06 at cycle 2. Coeff: 0.691D-01-0.107D+01 RMSDP=2.92D-07 MaxDP=3.05D-06 Cycle 3 Pass 1 IDiag 1: E=-0.230757158602156D+03 Delta-E= -0.000000000123 DIIS: error= 9.43D-07 at cycle 3. Coeff: 0.571D-01-0.230D+00-0.828D+00 RMSDP=8.20D-08 MaxDP=9.13D-07 Cycle 4 Pass 1 IDiag 1: E=-0.230757158602172D+03 Delta-E= -0.000000000016 DIIS: error= 2.67D-07 at cycle 4. Coeff:-0.129D-01 0.137D+00 0.376D-01-0.116D+01 RMSDP=3.99D-08 MaxDP=4.66D-07 Cycle 5 Pass 1 IDiag 1: E=-0.230757158602174D+03 Delta-E= -0.000000000002 DIIS: error= 4.87D-08 at cycle 5. Coeff:-0.214D-02-0.280D-02 0.416D-01 0.154D+00-0.119D+01 RMSDP=8.45D-09 MaxDP=1.02D-07 SCF Done: E(RHF) = -200.047602778 A.U. after 5 cycles Convg = 0.8452D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000265613913D+02 PE=-5.417885734362D+02 EE= 1.110048534427D+02 Leave Link 502 at Wed Jul 27 18:45:50 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:45:50 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064851007D-01 E2= -0.5407498792D-01 alpha-beta T2 = 0.5896613797D-01 E2= -0.2976618096D+00 beta-beta T2 = 0.1064851007D-01 E2= -0.5407498792D-01 ANorm= 0.1039357089D+01 E2= -0.4058117854D+00 EUMP2= -0.20045341456337D+03 Leave Link 804 at Wed Jul 27 18:45:51 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20538730D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1434414D-02 The Euclidean norm of the A-vectors is 8.0140212D-02 The Euclidean norm of the A-vectors is 3.2955248D-01 RLE energy= -0.4087255928 E3= -0.50366042D-02 EUMP3= -0.20045845117D+03 E4(DQ)= -0.30265270D-02 UMP4(DQ)= -0.20046147769D+03 E4(SDQ)= -0.45730096D-02 UMP4(SDQ)= -0.20046302418D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40870484D+00 E(CORR)= -0.20045630762D+03 NORM(A)= 0.10399554D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4724193D-03 The Euclidean norm of the A-vectors is 1.1897118D-02 The Euclidean norm of the A-vectors is 8.9686652D-02 RLE energy= -0.4151201522 DE(CORR)= -0.41411040D+00 E(CORR)= -0.20046171317D+03 NORM(A)= 0.10419622D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.4217393D-03 The Euclidean norm of the A-vectors is 5.9562628D-03 The Euclidean norm of the A-vectors is 2.5527828D-02 RLE energy= -0.4155106065 DE(CORR)= -0.41513541D+00 E(CORR)= -0.20046273819D+03 NORM(A)= 0.10423007D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7439628D-04 The Euclidean norm of the A-vectors is 1.0024836D-03 The Euclidean norm of the A-vectors is 5.8472330D-03 RLE energy= -0.4155417851 DE(CORR)= -0.41551905D+00 E(CORR)= -0.20046312183D+03 NORM(A)= 0.10423599D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4361461D-04 The Euclidean norm of the A-vectors is 2.6881298D-04 The Euclidean norm of the A-vectors is 1.3600146D-03 RLE energy= -0.4155429010 DE(CORR)= -0.41554103D+00 E(CORR)= -0.20046314381D+03 NORM(A)= 0.10423680D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0646381D-05 The Euclidean norm of the A-vectors is 8.6362574D-05 The Euclidean norm of the A-vectors is 4.9222665D-04 RLE energy= -0.4155411728 DE(CORR)= -0.41554251D+00 E(CORR)= -0.20046314529D+03 NORM(A)= 0.10423690D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4576712D-05 The Euclidean norm of the A-vectors is 2.9003990D-05 The Euclidean norm of the A-vectors is 1.6828608D-04 RLE energy= -0.4155418326 DE(CORR)= -0.41554248D+00 E(CORR)= -0.20046314526D+03 NORM(A)= 0.10423696D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.8147200D-06 The Euclidean norm of the A-vectors is 9.1390494D-06 The Euclidean norm of the A-vectors is 5.6835842D-05 RLE energy= -0.4155422008 DE(CORR)= -0.41554226D+00 E(CORR)= -0.20046314504D+03 NORM(A)= 0.10423699D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.6384513D-06 The Euclidean norm of the A-vectors is 3.2748857D-06 The Euclidean norm of the A-vectors is 1.9279236D-05 RLE energy= -0.4155423035 DE(CORR)= -0.41554233D+00 E(CORR)= -0.20046314511D+03 NORM(A)= 0.10423700D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.2646453D-07 The Euclidean norm of the A-vectors is 1.2074448D-06 The Euclidean norm of the A-vectors is 6.3057302D-06 RLE energy= -0.4155424019 DE(CORR)= -0.41554238D+00 E(CORR)= -0.20046314516D+03 NORM(A)= 0.10423700D+01 Largest amplitude= 4.08D-02 Time for triples= 1.15 seconds. T4(CCSD)= -0.44303290D-02 T5(CCSD)= 0.29263876D-03 CCSD(T)= -0.20046728285D+03 Leave Link 913 at Wed Jul 27 18:45:55 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 5 VARIABLE 2 STEP 1 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:45:55 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 2.690800( 1) 3 3 H 1 0.924787( 2) 2 11.450( 4) 4 4 H 2 0.924188( 3) 1 101.068( 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 2.690800 3 1 0 0.183585 0.000000 0.906382 4 1 0 -0.906999 0.000000 2.868218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.690800 0.000000 3 H 0.924787 1.793838 0.000000 4 H 3.008209 0.924188 2.244588 0.000000 Interatomic angles: F2-F1-H3= 11.4502 F1-F2-H4=101.0678 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 0.036171 1.399590 0.000000 2 9 0 0.036171 -1.291210 0.000000 3 1 0 0.219756 0.493208 0.000000 4 1 0 -0.870828 -1.468628 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 616.4737904 7.0871120 7.0065631 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:45:55 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7067394353 Hartrees. Leave Link 301 at Wed Jul 27 18:45:55 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:45:55 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:45:56 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') Leave Link 401 at Wed Jul 27 18:45:56 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230754332636862D+03 DIIS: error= 2.91D-05 at cycle 1. RMSDP=4.72D-06 MaxDP=8.17D-05 Cycle 2 Pass 1 IDiag 1: E=-0.230754332660045D+03 Delta-E= -0.000000023183 DIIS: error= 6.17D-06 at cycle 2. Coeff: 0.445D-01-0.104D+01 RMSDP=8.82D-07 MaxDP=1.28D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230754332661157D+03 Delta-E= -0.000000001112 DIIS: error= 3.88D-06 at cycle 3. Coeff: 0.468D-01-0.167D+00-0.880D+00 RMSDP=2.57D-07 MaxDP=4.04D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230754332661283D+03 Delta-E= -0.000000000126 DIIS: error= 9.24D-07 at cycle 4. Coeff: 0.542D-02 0.393D-01-0.175D+00-0.870D+00 RMSDP=7.48D-08 MaxDP=9.47D-07 Cycle 5 Pass 1 IDiag 1: E=-0.230754332661294D+03 Delta-E= -0.000000000012 DIIS: error= 1.90D-07 at cycle 5. Coeff:-0.285D-02 0.297D-02 0.663D-01 0.193D+00-0.126D+01 RMSDP=2.79D-08 MaxDP=3.94D-07 Cycle 6 Pass 1 IDiag 1: E=-0.230754332661295D+03 Delta-E= -0.000000000001 DIIS: error= 2.72D-08 at cycle 6. Coeff: 0.297D-03-0.123D-02-0.742D-02-0.542D-02 0.200D+00-0.119D+01 RMSDP=3.75D-09 MaxDP=5.41D-08 SCF Done: E(RHF) = -200.047593226 A.U. after 6 cycles Convg = 0.3750D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000260708624D+02 PE=-5.417827939607D+02 EE= 1.110023904370D+02 Leave Link 502 at Wed Jul 27 18:45:56 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:45:56 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064913302D-01 E2= -0.5407595085D-01 alpha-beta T2 = 0.5897117626D-01 E2= -0.2976696425D+00 beta-beta T2 = 0.1064913302D-01 E2= -0.5407595085D-01 ANorm= 0.1039360112D+01 E2= -0.4058215442D+00 EUMP2= -0.20045341477017D+03 Leave Link 804 at Wed Jul 27 18:45:57 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20540573D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1438543D-02 The Euclidean norm of the A-vectors is 8.0153013D-02 The Euclidean norm of the A-vectors is 3.2959581D-01 RLE energy= -0.4087331712 E3= -0.50346610D-02 EUMP3= -0.20045844943D+03 E4(DQ)= -0.30271730D-02 UMP4(DQ)= -0.20046147660D+03 E4(SDQ)= -0.45741187D-02 UMP4(SDQ)= -0.20046302355D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40871245D+00 E(CORR)= -0.20045630568D+03 NORM(A)= 0.10399583D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4730283D-03 The Euclidean norm of the A-vectors is 1.1899282D-02 The Euclidean norm of the A-vectors is 8.9702973D-02 RLE energy= -0.4151289997 DE(CORR)= -0.41411905D+00 E(CORR)= -0.20046171228D+03 NORM(A)= 0.10419658D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.4225836D-03 The Euclidean norm of the A-vectors is 5.9580054D-03 The Euclidean norm of the A-vectors is 2.5534872D-02 RLE energy= -0.4155195764 DE(CORR)= -0.41514424D+00 E(CORR)= -0.20046273747D+03 NORM(A)= 0.10423044D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7456517D-04 The Euclidean norm of the A-vectors is 1.0029177D-03 The Euclidean norm of the A-vectors is 5.8495271D-03 RLE energy= -0.4155507710 DE(CORR)= -0.41552803D+00 E(CORR)= -0.20046312125D+03 NORM(A)= 0.10423637D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4367010D-04 The Euclidean norm of the A-vectors is 2.6893659D-04 The Euclidean norm of the A-vectors is 1.3607149D-03 RLE energy= -0.4155518884 DE(CORR)= -0.41555002D+00 E(CORR)= -0.20046314324D+03 NORM(A)= 0.10423717D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0675111D-05 The Euclidean norm of the A-vectors is 8.6410494D-05 The Euclidean norm of the A-vectors is 4.9247960D-04 RLE energy= -0.4155501592 DE(CORR)= -0.41555150D+00 E(CORR)= -0.20046314472D+03 NORM(A)= 0.10423728D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4582680D-05 The Euclidean norm of the A-vectors is 2.9019551D-05 The Euclidean norm of the A-vectors is 1.6836869D-04 RLE energy= -0.4155508194 DE(CORR)= -0.41555147D+00 E(CORR)= -0.20046314469D+03 NORM(A)= 0.10423734D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.8159766D-06 The Euclidean norm of the A-vectors is 9.1434549D-06 The Euclidean norm of the A-vectors is 5.6867125D-05 RLE energy= -0.4155511879 DE(CORR)= -0.41555125D+00 E(CORR)= -0.20046314448D+03 NORM(A)= 0.10423736D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.6390927D-06 The Euclidean norm of the A-vectors is 3.2763786D-06 The Euclidean norm of the A-vectors is 1.9290230D-05 RLE energy= -0.4155512905 DE(CORR)= -0.41555132D+00 E(CORR)= -0.20046314454D+03 NORM(A)= 0.10423737D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.2659131D-07 The Euclidean norm of the A-vectors is 1.2077984D-06 The Euclidean norm of the A-vectors is 6.3083627D-06 RLE energy= -0.4155513890 DE(CORR)= -0.41555137D+00 E(CORR)= -0.20046314460D+03 NORM(A)= 0.10423737D+01 Largest amplitude= 4.08D-02 Time for triples= 1.16 seconds. T4(CCSD)= -0.44309120D-02 T5(CCSD)= 0.29271005D-03 CCSD(T)= -0.20046728280D+03 Leave Link 913 at Wed Jul 27 18:46:00 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH FORWARD-DIFFERENCES NOT ACCURATE ENOUGH FOR VARIABLE 2 SWITCHING TO CENTRAL-DIFFERENCES NUMERICALLY ESTIMATING GRADIENTS ITERATION 5 VARIABLE 2 STEP 2 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:46:00 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 2.690800( 1) 3 3 H 1 0.924316( 2) 2 11.450( 4) 4 4 H 2 0.924188( 3) 1 101.068( 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 2.690800 3 1 0 0.183492 0.000000 0.905920 4 1 0 -0.906999 0.000000 2.868218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.690800 0.000000 3 H 0.924316 1.794287 0.000000 4 H 3.008209 0.924188 2.244946 0.000000 Interatomic angles: F2-F1-H3= 11.4502 F1-F2-H4=101.0678 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 0.036175 1.399567 0.000000 2 9 0 0.036175 -1.291233 0.000000 3 1 0 0.219667 0.493647 0.000000 4 1 0 -0.870823 -1.468651 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 616.5037888 7.0870686 7.0065246 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:46:01 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7086611309 Hartrees. Leave Link 301 at Wed Jul 27 18:46:01 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:46:01 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:46:01 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') Leave Link 401 at Wed Jul 27 18:46:02 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230756274548900D+03 DIIS: error= 6.14D-05 at cycle 1. RMSDP=9.69D-06 MaxDP=1.67D-04 Cycle 2 Pass 1 IDiag 1: E=-0.230756274643954D+03 Delta-E= -0.000000095054 DIIS: error= 1.16D-05 at cycle 2. Coeff: 0.449D-01-0.104D+01 RMSDP=1.74D-06 MaxDP=2.69D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230756274648173D+03 Delta-E= -0.000000004219 DIIS: error= 7.15D-06 at cycle 3. Coeff: 0.458D-01-0.173D+00-0.873D+00 RMSDP=4.88D-07 MaxDP=7.22D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230756274648632D+03 Delta-E= -0.000000000459 DIIS: error= 1.71D-06 at cycle 4. Coeff: 0.571D-02 0.328D-01-0.181D+00-0.858D+00 RMSDP=1.34D-07 MaxDP=1.57D-06 Cycle 5 Pass 1 IDiag 1: E=-0.230756274648671D+03 Delta-E= -0.000000000039 DIIS: error= 2.88D-07 at cycle 5. Coeff:-0.243D-02 0.310D-02 0.592D-01 0.175D+00-0.123D+01 RMSDP=4.69D-08 MaxDP=6.63D-07 Cycle 6 Pass 1 IDiag 1: E=-0.230756274648674D+03 Delta-E= -0.000000000003 DIIS: error= 4.99D-08 at cycle 6. Coeff: 0.169D-03-0.950D-03-0.464D-02 0.198D-02 0.152D+00-0.115D+01 RMSDP=7.00D-09 MaxDP=9.13D-08 SCF Done: E(RHF) = -200.047613518 A.U. after 6 cycles Convg = 0.6996D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000269920646D+02 PE=-5.417869591848D+02 EE= 1.110036924716D+02 Leave Link 502 at Wed Jul 27 18:46:02 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:46:02 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064781587D-01 E2= -0.5407355978D-01 alpha-beta T2 = 0.5896133729D-01 E2= -0.2976534043D+00 beta-beta T2 = 0.1064781587D-01 E2= -0.5407355978D-01 ANorm= 0.1039354111D+01 E2= -0.4058005239D+00 EUMP2= -0.20045341404165D+03 Leave Link 804 at Wed Jul 27 18:46:02 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20535603D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1429639D-02 The Euclidean norm of the A-vectors is 8.0120123D-02 The Euclidean norm of the A-vectors is 3.2948219D-01 RLE energy= -0.4087169672 E3= -0.50388667D-02 EUMP3= -0.20045845291D+03 E4(DQ)= -0.30260552D-02 UMP4(DQ)= -0.20046147896D+03 E4(SDQ)= -0.45719746D-02 UMP4(SDQ)= -0.20046302488D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40869618D+00 E(CORR)= -0.20045630969D+03 NORM(A)= 0.10399528D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4718266D-03 The Euclidean norm of the A-vectors is 1.1893659D-02 The Euclidean norm of the A-vectors is 8.9662886D-02 RLE energy= -0.4151102459 DE(CORR)= -0.41410062D+00 E(CORR)= -0.20046171414D+03 NORM(A)= 0.10419589D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.4208914D-03 The Euclidean norm of the A-vectors is 5.9541126D-03 The Euclidean norm of the A-vectors is 2.5519359D-02 RLE energy= -0.4155005819 DE(CORR)= -0.41512553D+00 E(CORR)= -0.20046273905D+03 NORM(A)= 0.10422973D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7425183D-04 The Euclidean norm of the A-vectors is 1.0020026D-03 The Euclidean norm of the A-vectors is 5.8446521D-03 RLE energy= -0.4155317448 DE(CORR)= -0.41550902D+00 E(CORR)= -0.20046312254D+03 NORM(A)= 0.10423564D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4355653D-04 The Euclidean norm of the A-vectors is 2.6867632D-04 The Euclidean norm of the A-vectors is 1.3592441D-03 RLE energy= -0.4155328594 DE(CORR)= -0.41553099D+00 E(CORR)= -0.20046314451D+03 NORM(A)= 0.10423644D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0624214D-05 The Euclidean norm of the A-vectors is 8.6309244D-05 The Euclidean norm of the A-vectors is 4.9189734D-04 RLE energy= -0.4155311321 DE(CORR)= -0.41553247D+00 E(CORR)= -0.20046314599D+03 NORM(A)= 0.10423655D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4570589D-05 The Euclidean norm of the A-vectors is 2.8986396D-05 The Euclidean norm of the A-vectors is 1.6817678D-04 RLE energy= -0.4155317916 DE(CORR)= -0.41553244D+00 E(CORR)= -0.20046314596D+03 NORM(A)= 0.10423661D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.8141084D-06 The Euclidean norm of the A-vectors is 9.1343230D-06 The Euclidean norm of the A-vectors is 5.6800067D-05 RLE energy= -0.4155321595 DE(CORR)= -0.41553222D+00 E(CORR)= -0.20046314574D+03 NORM(A)= 0.10423664D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.6384744D-06 The Euclidean norm of the A-vectors is 3.2736610D-06 The Euclidean norm of the A-vectors is 1.9272124D-05 RLE energy= -0.4155322622 DE(CORR)= -0.41553229D+00 E(CORR)= -0.20046314580D+03 NORM(A)= 0.10423664D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.2679597D-07 The Euclidean norm of the A-vectors is 1.2076299D-06 The Euclidean norm of the A-vectors is 6.3054655D-06 RLE energy= -0.4155323605 DE(CORR)= -0.41553234D+00 E(CORR)= -0.20046314586D+03 NORM(A)= 0.10423665D+01 Largest amplitude= 4.08D-02 Time for triples= 1.16 seconds. T4(CCSD)= -0.44294785D-02 T5(CCSD)= 0.29255594D-03 CCSD(T)= -0.20046728278D+03 Leave Link 913 at Wed Jul 27 18:46:06 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 5 VARIABLE 3 STEP 1 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:46:06 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 2.690800( 1) 3 3 H 1 0.924552( 2) 2 11.450( 4) 4 4 H 2 0.924424( 3) 1 101.068( 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 2.690800 3 1 0 0.183539 0.000000 0.906151 4 1 0 -0.907230 0.000000 2.868263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.690800 0.000000 3 H 0.924552 1.794062 0.000000 4 H 3.008322 0.924424 2.244919 0.000000 Interatomic angles: F2-F1-H3= 11.4502 F1-F2-H4=101.0678 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 0.036185 1.399581 0.000000 2 9 0 0.036185 -1.291219 0.000000 3 1 0 0.219723 0.493430 0.000000 4 1 0 -0.871046 -1.468682 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 616.1890357 7.0870751 7.0064902 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:46:06 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7063088240 Hartrees. Leave Link 301 at Wed Jul 27 18:46:06 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:46:07 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:46:07 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') Leave Link 401 at Wed Jul 27 18:46:07 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230753902068343D+03 DIIS: error= 3.12D-05 at cycle 1. RMSDP=6.87D-06 MaxDP=8.75D-05 Cycle 2 Pass 1 IDiag 1: E=-0.230753902116200D+03 Delta-E= -0.000000047857 DIIS: error= 5.88D-06 at cycle 2. Coeff: 0.550D-01-0.105D+01 RMSDP=1.18D-06 MaxDP=1.42D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230753902118143D+03 Delta-E= -0.000000001943 DIIS: error= 3.48D-06 at cycle 3. Coeff: 0.403D-01-0.148D+00-0.892D+00 RMSDP=3.09D-07 MaxDP=3.57D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230753902118325D+03 Delta-E= -0.000000000182 DIIS: error= 9.32D-07 at cycle 4. Coeff: 0.497D-02 0.327D-01-0.202D+00-0.836D+00 RMSDP=8.63D-08 MaxDP=8.08D-07 Cycle 5 Pass 1 IDiag 1: E=-0.230753902118343D+03 Delta-E= -0.000000000018 DIIS: error= 1.92D-07 at cycle 5. Coeff:-0.247D-02 0.215D-02 0.726D-01 0.202D+00-0.127D+01 RMSDP=3.56D-08 MaxDP=3.67D-07 Cycle 6 Pass 1 IDiag 1: E=-0.230753902118345D+03 Delta-E= -0.000000000002 DIIS: error= 3.31D-08 at cycle 6. Coeff: 0.721D-03-0.132D-02-0.217D-01-0.429D-01 0.450D+00-0.138D+01 RMSDP=6.54D-09 MaxDP=6.83D-08 SCF Done: E(RHF) = -200.047593294 A.U. after 6 cycles Convg = 0.6538D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000260480424D+02 PE=-5.417820973751D+02 EE= 1.110021472143D+02 Leave Link 502 at Wed Jul 27 18:46:08 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:46:08 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064911526D-01 E2= -0.5407573919D-01 alpha-beta T2 = 0.5897159630D-01 E2= -0.2976697240D+00 beta-beta T2 = 0.1064911526D-01 E2= -0.5407573919D-01 ANorm= 0.1039360297D+01 E2= -0.4058212024D+00 EUMP2= -0.20045341449671D+03 Leave Link 804 at Wed Jul 27 18:46:08 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20539838D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1438692D-02 The Euclidean norm of the A-vectors is 8.0151404D-02 The Euclidean norm of the A-vectors is 3.2959233D-01 RLE energy= -0.4087330697 E3= -0.50348267D-02 EUMP3= -0.20045844932D+03 E4(DQ)= -0.30273424D-02 UMP4(DQ)= -0.20046147667D+03 E4(SDQ)= -0.45742941D-02 UMP4(SDQ)= -0.20046302362D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40871235D+00 E(CORR)= -0.20045630564D+03 NORM(A)= 0.10399586D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4731507D-03 The Euclidean norm of the A-vectors is 1.1898469D-02 The Euclidean norm of the A-vectors is 8.9701184D-02 RLE energy= -0.4151290156 DE(CORR)= -0.41411901D+00 E(CORR)= -0.20046171230D+03 NORM(A)= 0.10419662D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.4227850D-03 The Euclidean norm of the A-vectors is 5.9580455D-03 The Euclidean norm of the A-vectors is 2.5535064D-02 RLE energy= -0.4155196203 DE(CORR)= -0.41514426D+00 E(CORR)= -0.20046273756D+03 NORM(A)= 0.10423049D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7462361D-04 The Euclidean norm of the A-vectors is 1.0028756D-03 The Euclidean norm of the A-vectors is 5.8492623D-03 RLE energy= -0.4155508176 DE(CORR)= -0.41552807D+00 E(CORR)= -0.20046312137D+03 NORM(A)= 0.10423641D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4371139D-04 The Euclidean norm of the A-vectors is 2.6896939D-04 The Euclidean norm of the A-vectors is 1.3607394D-03 RLE energy= -0.4155519353 DE(CORR)= -0.41555006D+00 E(CORR)= -0.20046314336D+03 NORM(A)= 0.10423722D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0693504D-05 The Euclidean norm of the A-vectors is 8.6431960D-05 The Euclidean norm of the A-vectors is 4.9256567D-04 RLE energy= -0.4155502052 DE(CORR)= -0.41555154D+00 E(CORR)= -0.20046314484D+03 NORM(A)= 0.10423732D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4589827D-05 The Euclidean norm of the A-vectors is 2.9028085D-05 The Euclidean norm of the A-vectors is 1.6842931D-04 RLE energy= -0.4155508658 DE(CORR)= -0.41555151D+00 E(CORR)= -0.20046314481D+03 NORM(A)= 0.10423738D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.8193823D-06 The Euclidean norm of the A-vectors is 9.1470782D-06 The Euclidean norm of the A-vectors is 5.6891426D-05 RLE energy= -0.4155512344 DE(CORR)= -0.41555130D+00 E(CORR)= -0.20046314459D+03 NORM(A)= 0.10423741D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.6410332D-06 The Euclidean norm of the A-vectors is 3.2786637D-06 The Euclidean norm of the A-vectors is 1.9303112D-05 RLE energy= -0.4155513372 DE(CORR)= -0.41555136D+00 E(CORR)= -0.20046314466D+03 NORM(A)= 0.10423742D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.2780969D-07 The Euclidean norm of the A-vectors is 1.2095744D-06 The Euclidean norm of the A-vectors is 6.3161210D-06 RLE energy= -0.4155514357 DE(CORR)= -0.41555142D+00 E(CORR)= -0.20046314471D+03 NORM(A)= 0.10423742D+01 Largest amplitude= 4.08D-02 Time for triples= 1.16 seconds. T4(CCSD)= -0.44307974D-02 T5(CCSD)= 0.29271953D-03 CCSD(T)= -0.20046728279D+03 Leave Link 913 at Wed Jul 27 18:46:12 2005, MaxMem= 20000000 cpu: 3.9 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH FORWARD-DIFFERENCES NOT ACCURATE ENOUGH FOR VARIABLE 3 SWITCHING TO CENTRAL-DIFFERENCES NUMERICALLY ESTIMATING GRADIENTS ITERATION 5 VARIABLE 3 STEP 2 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:46:12 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 2.690800( 1) 3 3 H 1 0.924552( 2) 2 11.450( 4) 4 4 H 2 0.923952( 3) 1 101.068( 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 2.690800 3 1 0 0.183539 0.000000 0.906151 4 1 0 -0.906767 0.000000 2.868172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.690800 0.000000 3 H 0.924552 1.794062 0.000000 4 H 3.008096 0.923952 2.244615 0.000000 Interatomic angles: F2-F1-H3= 11.4502 F1-F2-H4=101.0678 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 0.036161 1.399576 0.000000 2 9 0 0.036161 -1.291224 0.000000 3 1 0 0.219700 0.493426 0.000000 4 1 0 -0.870606 -1.468596 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 616.7887631 7.0871055 7.0065974 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:46:12 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7090916620 Hartrees. Leave Link 301 at Wed Jul 27 18:46:12 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:46:13 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:46:13 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') Leave Link 401 at Wed Jul 27 18:46:13 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230756705011114D+03 DIIS: error= 5.69D-05 at cycle 1. RMSDP=9.55D-06 MaxDP=1.70D-04 Cycle 2 Pass 1 IDiag 1: E=-0.230756705104313D+03 Delta-E= -0.000000093199 DIIS: error= 1.20D-05 at cycle 2. Coeff: 0.458D-01-0.105D+01 RMSDP=1.65D-06 MaxDP=2.54D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230756705108377D+03 Delta-E= -0.000000004065 DIIS: error= 7.59D-06 at cycle 3. Coeff: 0.431D-01-0.165D+00-0.878D+00 RMSDP=4.69D-07 MaxDP=8.06D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230756705108838D+03 Delta-E= -0.000000000461 DIIS: error= 1.97D-06 at cycle 4. Coeff: 0.560D-02 0.374D-01-0.191D+00-0.852D+00 RMSDP=1.37D-07 MaxDP=1.76D-06 Cycle 5 Pass 1 IDiag 1: E=-0.230756705108888D+03 Delta-E= -0.000000000050 DIIS: error= 4.53D-07 at cycle 5. Coeff:-0.301D-02 0.252D-02 0.799D-01 0.225D+00-0.130D+01 RMSDP=5.92D-08 MaxDP=8.69D-07 Cycle 6 Pass 1 IDiag 1: E=-0.230756705108893D+03 Delta-E= -0.000000000005 DIIS: error= 6.57D-08 at cycle 6. Coeff: 0.515D-03-0.135D-02-0.139D-01-0.256D-01 0.299D+00-0.126D+01 RMSDP=9.16D-09 MaxDP=1.39D-07 SCF Done: E(RHF) = -200.047613447 A.U. after 6 cycles Convg = 0.9161D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000270151126D+02 PE=-5.417876555323D+02 EE= 1.110039353108D+02 Leave Link 502 at Wed Jul 27 18:46:13 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:46:13 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064783354D-01 E2= -0.5407377112D-01 alpha-beta T2 = 0.5896091766D-01 E2= -0.2976533226D+00 beta-beta T2 = 0.1064783354D-01 E2= -0.5407377112D-01 ANorm= 0.1039353927D+01 E2= -0.4058008648D+00 EUMP2= -0.20045341431174D+03 Leave Link 804 at Wed Jul 27 18:46:14 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20536337D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1429491D-02 The Euclidean norm of the A-vectors is 8.0121743D-02 The Euclidean norm of the A-vectors is 3.2948571D-01 RLE energy= -0.4087170683 E3= -0.50387015D-02 EUMP3= -0.20045845301D+03 E4(DQ)= -0.30258859D-02 UMP4(DQ)= -0.20046147890D+03 E4(SDQ)= -0.45717994D-02 UMP4(SDQ)= -0.20046302481D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40869628D+00 E(CORR)= -0.20045630973D+03 NORM(A)= 0.10399525D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4717043D-03 The Euclidean norm of the A-vectors is 1.1894472D-02 The Euclidean norm of the A-vectors is 8.9664684D-02 RLE energy= -0.4151102298 DE(CORR)= -0.41410066D+00 E(CORR)= -0.20046171411D+03 NORM(A)= 0.10419585D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.4206904D-03 The Euclidean norm of the A-vectors is 5.9540735D-03 The Euclidean norm of the A-vectors is 2.5519173D-02 RLE energy= -0.4155005379 DE(CORR)= -0.41512551D+00 E(CORR)= -0.20046273896D+03 NORM(A)= 0.10422968D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7419342D-04 The Euclidean norm of the A-vectors is 1.0020445D-03 The Euclidean norm of the A-vectors is 5.8449175D-03 RLE energy= -0.4155316981 DE(CORR)= -0.41550898D+00 E(CORR)= -0.20046312243D+03 NORM(A)= 0.10423560D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4351530D-04 The Euclidean norm of the A-vectors is 2.6864358D-04 The Euclidean norm of the A-vectors is 1.3592200D-03 RLE energy= -0.4155328124 DE(CORR)= -0.41553095D+00 E(CORR)= -0.20046314439D+03 NORM(A)= 0.10423640D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0605821D-05 The Euclidean norm of the A-vectors is 8.6287785D-05 The Euclidean norm of the A-vectors is 4.9181138D-04 RLE energy= -0.4155310859 DE(CORR)= -0.41553242D+00 E(CORR)= -0.20046314587D+03 NORM(A)= 0.10423650D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4563442D-05 The Euclidean norm of the A-vectors is 2.8977867D-05 The Euclidean norm of the A-vectors is 1.6811624D-04 RLE energy= -0.4155317450 DE(CORR)= -0.41553239D+00 E(CORR)= -0.20046314584D+03 NORM(A)= 0.10423656D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.8107094D-06 The Euclidean norm of the A-vectors is 9.1307058D-06 The Euclidean norm of the A-vectors is 5.6775800D-05 RLE energy= -0.4155321128 DE(CORR)= -0.41553218D+00 E(CORR)= -0.20046314562D+03 NORM(A)= 0.10423659D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.6365403D-06 The Euclidean norm of the A-vectors is 3.2713840D-06 The Euclidean norm of the A-vectors is 1.9259248D-05 RLE energy= -0.4155322154 DE(CORR)= -0.41553224D+00 E(CORR)= -0.20046314569D+03 NORM(A)= 0.10423660D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.2558017D-07 The Euclidean norm of the A-vectors is 1.2058576D-06 The Euclidean norm of the A-vectors is 6.2977291D-06 RLE energy= -0.4155323136 DE(CORR)= -0.41553230D+00 E(CORR)= -0.20046314574D+03 NORM(A)= 0.10423660D+01 Largest amplitude= 4.08D-02 Time for triples= 1.14 seconds. T4(CCSD)= -0.44295930D-02 T5(CCSD)= 0.29254648D-03 CCSD(T)= -0.20046728279D+03 Leave Link 913 at Wed Jul 27 18:46:18 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 5 VARIABLE 4 STEP 1 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:46:18 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 2.690800( 1) 3 3 H 1 0.924552( 2) 2 11.477( 4) 4 4 H 2 0.924188( 3) 1 101.068( 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 2.690800 3 1 0 0.183968 0.000000 0.906064 4 1 0 -0.906999 0.000000 2.868218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.690800 0.000000 3 H 0.924552 1.794193 0.000000 4 H 3.008209 0.924188 2.245052 0.000000 Interatomic angles: F2-F1-H3= 11.4774 F1-F2-H4=101.0678 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 0.036152 1.399574 0.000000 2 9 0 0.036152 -1.291226 0.000000 3 1 0 0.220120 0.493511 0.000000 4 1 0 -0.870847 -1.468644 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 616.3641136 7.0870813 7.0065189 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:46:18 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7074766266 Hartrees. Leave Link 301 at Wed Jul 27 18:46:18 2005, MaxMem= 20000000 cpu: 0.1 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:46:19 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:46:19 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') Leave Link 401 at Wed Jul 27 18:46:19 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230755080971798D+03 DIIS: error= 3.60D-05 at cycle 1. RMSDP=7.28D-06 MaxDP=9.42D-05 Cycle 2 Pass 1 IDiag 1: E=-0.230755081030388D+03 Delta-E= -0.000000058590 DIIS: error= 9.41D-06 at cycle 2. Coeff: 0.141D+00-0.114D+01 RMSDP=1.81D-06 MaxDP=2.79D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230755081034423D+03 Delta-E= -0.000000004035 DIIS: error= 4.16D-06 at cycle 3. Coeff: 0.483D-01-0.138D+00-0.911D+00 RMSDP=4.46D-07 MaxDP=5.59D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230755081034815D+03 Delta-E= -0.000000000392 DIIS: error= 1.40D-06 at cycle 4. Coeff:-0.921D-02 0.103D+00-0.103D+00-0.990D+00 RMSDP=2.06D-07 MaxDP=2.21D-06 Cycle 5 Pass 1 IDiag 1: E=-0.230755081034894D+03 Delta-E= -0.000000000079 DIIS: error= 4.67D-07 at cycle 5. Coeff:-0.495D-02 0.930D-02 0.122D+00 0.872D-01-0.121D+01 RMSDP=9.36D-08 MaxDP=1.14D-06 Cycle 6 Pass 1 IDiag 1: E=-0.230755081034904D+03 Delta-E= -0.000000000010 DIIS: error= 8.19D-08 at cycle 6. Coeff: 0.129D-02-0.490D-02-0.240D-01 0.883D-02 0.296D+00-0.128D+01 RMSDP=1.48D-08 MaxDP=2.18D-07 Cycle 7 Pass 1 IDiag 1: E=-0.230755081034904D+03 Delta-E= 0.000000000000 DIIS: error= 1.54D-08 at cycle 7. Coeff: 0.342D-03-0.117D-02-0.663D-02-0.359D-03 0.804D-01-0.248D+00 Coeff:-0.824D+00 RMSDP=1.29D-09 MaxDP=1.63D-08 SCF Done: E(RHF) = -200.047604408 A.U. after 7 cycles Convg = 0.1294D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000265242165D+02 PE=-5.417845493169D+02 EE= 1.110029440655D+02 Leave Link 502 at Wed Jul 27 18:46:19 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:46:19 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064841600D-01 E2= -0.5407456110D-01 alpha-beta T2 = 0.5896607060D-01 E2= -0.2976608924D+00 beta-beta T2 = 0.1064841600D-01 E2= -0.5407456110D-01 ANorm= 0.1039356966D+01 E2= -0.4058100146D+00 EUMP2= -0.20045341442298D+03 Leave Link 804 at Wed Jul 27 18:46:20 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20537546D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1433428D-02 The Euclidean norm of the A-vectors is 8.0135803D-02 The Euclidean norm of the A-vectors is 3.2953799D-01 RLE energy= -0.4087242914 E3= -0.50369427D-02 EUMP3= -0.20045845137D+03 E4(DQ)= -0.30266406D-02 UMP4(DQ)= -0.20046147801D+03 E4(SDQ)= -0.45729961D-02 UMP4(SDQ)= -0.20046302436D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40870353D+00 E(CORR)= -0.20045630794D+03 NORM(A)= 0.10399554D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4724941D-03 The Euclidean norm of the A-vectors is 1.1896404D-02 The Euclidean norm of the A-vectors is 8.9683376D-02 RLE energy= -0.4151187727 DE(CORR)= -0.41410896D+00 E(CORR)= -0.20046171337D+03 NORM(A)= 0.10419622D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.4216779D-03 The Euclidean norm of the A-vectors is 5.9559456D-03 The Euclidean norm of the A-vectors is 2.5526922D-02 RLE energy= -0.4155092240 DE(CORR)= -0.41513404D+00 E(CORR)= -0.20046273845D+03 NORM(A)= 0.10423007D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7445612D-04 The Euclidean norm of the A-vectors is 1.0025318D-03 The Euclidean norm of the A-vectors is 5.8473924D-03 RLE energy= -0.4155404019 DE(CORR)= -0.41551767D+00 E(CORR)= -0.20046312208D+03 NORM(A)= 0.10423599D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4363560D-04 The Euclidean norm of the A-vectors is 2.6883753D-04 The Euclidean norm of the A-vectors is 1.3601353D-03 RLE energy= -0.4155415180 DE(CORR)= -0.41553965D+00 E(CORR)= -0.20046314406D+03 NORM(A)= 0.10423679D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0661077D-05 The Euclidean norm of the A-vectors is 8.6377539D-05 The Euclidean norm of the A-vectors is 4.9227007D-04 RLE energy= -0.4155397895 DE(CORR)= -0.41554113D+00 E(CORR)= -0.20046314553D+03 NORM(A)= 0.10423690D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4580296D-05 The Euclidean norm of the A-vectors is 2.9009714D-05 The Euclidean norm of the A-vectors is 1.6830371D-04 RLE energy= -0.4155404494 DE(CORR)= -0.41554110D+00 E(CORR)= -0.20046314551D+03 NORM(A)= 0.10423696D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.8166412D-06 The Euclidean norm of the A-vectors is 9.1414231D-06 The Euclidean norm of the A-vectors is 5.6844449D-05 RLE energy= -0.4155408177 DE(CORR)= -0.41554088D+00 E(CORR)= -0.20046314529D+03 NORM(A)= 0.10423699D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.6397102D-06 The Euclidean norm of the A-vectors is 3.2762346D-06 The Euclidean norm of the A-vectors is 1.9286536D-05 RLE energy= -0.4155409204 DE(CORR)= -0.41554094D+00 E(CORR)= -0.20046314535D+03 NORM(A)= 0.10423700D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.2712494D-07 The Euclidean norm of the A-vectors is 1.2083902D-06 The Euclidean norm of the A-vectors is 6.3099212D-06 RLE energy= -0.4155410188 DE(CORR)= -0.41554100D+00 E(CORR)= -0.20046314541D+03 NORM(A)= 0.10423700D+01 Largest amplitude= 4.08D-02 Time for triples= 1.14 seconds. T4(CCSD)= -0.44300568D-02 T5(CCSD)= 0.29261827D-03 CCSD(T)= -0.20046728285D+03 Leave Link 913 at Wed Jul 27 18:46:24 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH FORWARD-DIFFERENCES NOT ACCURATE ENOUGH FOR VARIABLE 4 SWITCHING TO CENTRAL-DIFFERENCES NUMERICALLY ESTIMATING GRADIENTS ITERATION 5 VARIABLE 4 STEP 2 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:46:24 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 2.690800( 1) 3 3 H 1 0.924552( 2) 2 11.423( 4) 4 4 H 2 0.924188( 3) 1 101.068( 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 2.690800 3 1 0 0.183109 0.000000 0.906238 4 1 0 -0.906999 0.000000 2.868218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.690800 0.000000 3 H 0.924552 1.793932 0.000000 4 H 3.008209 0.924188 2.244482 0.000000 Interatomic angles: F2-F1-H3= 11.4231 F1-F2-H4=101.0678 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 0.036194 1.399583 0.000000 2 9 0 0.036194 -1.291217 0.000000 3 1 0 0.219303 0.493345 0.000000 4 1 0 -0.870804 -1.468635 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 616.6132629 7.0870993 7.0065687 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:46:24 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7079227654 Hartrees. Leave Link 301 at Wed Jul 27 18:46:24 2005, MaxMem= 20000000 cpu: 0.1 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:46:24 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:46:25 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') Leave Link 401 at Wed Jul 27 18:46:25 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230755525055671D+03 DIIS: error= 7.20D-05 at cycle 1. RMSDP=1.09D-05 MaxDP=1.89D-04 Cycle 2 Pass 1 IDiag 1: E=-0.230755525197236D+03 Delta-E= -0.000000141565 DIIS: error= 1.88D-05 at cycle 2. Coeff: 0.259D+00-0.126D+01 RMSDP=3.48D-06 MaxDP=6.15D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230755525210110D+03 Delta-E= -0.000000012874 DIIS: error= 3.88D-06 at cycle 3. Coeff:-0.915D-01 0.520D+00-0.143D+01 RMSDP=8.16D-07 MaxDP=1.01D-05 Cycle 4 Pass 1 IDiag 1: E=-0.230755525211004D+03 Delta-E= -0.000000000893 DIIS: error= 1.06D-06 at cycle 4. Coeff:-0.112D-01 0.563D-01 0.284D-01-0.107D+01 RMSDP=1.82D-07 MaxDP=2.34D-06 Cycle 5 Pass 1 IDiag 1: E=-0.230755525211047D+03 Delta-E= -0.000000000043 DIIS: error= 4.61D-07 at cycle 5. Coeff: 0.107D-01-0.617D-01 0.205D+00-0.219D+00-0.935D+00 RMSDP=5.63D-08 MaxDP=7.61D-07 Cycle 6 Pass 1 IDiag 1: E=-0.230755525211050D+03 Delta-E= -0.000000000004 DIIS: error= 4.09D-08 at cycle 6. Coeff: 0.175D-03-0.104D-02-0.555D-02 0.410D-01 0.114D-01-0.105D+01 RMSDP=5.32D-09 MaxDP=6.52D-08 SCF Done: E(RHF) = -200.047602446 A.U. after 6 cycles Convg = 0.5323D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000265379012D+02 PE=-5.417852008462D+02 EE= 1.110031377339D+02 Leave Link 502 at Wed Jul 27 18:46:25 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:46:25 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064853306D-01 E2= -0.5407494976D-01 alpha-beta T2 = 0.5896644301D-01 E2= -0.2976621564D+00 beta-beta T2 = 0.1064853306D-01 E2= -0.5407494976D-01 ANorm= 0.1039357258D+01 E2= -0.4058120559D+00 EUMP2= -0.20045341450157D+03 Leave Link 804 at Wed Jul 27 18:46:26 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20538628D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1434752D-02 The Euclidean norm of the A-vectors is 8.0137328D-02 The Euclidean norm of the A-vectors is 3.2953999D-01 RLE energy= -0.4087258502 E3= -0.50365853D-02 EUMP3= -0.20045845109D+03 E4(DQ)= -0.30265878D-02 UMP4(DQ)= -0.20046147767D+03 E4(SDQ)= -0.45730971D-02 UMP4(SDQ)= -0.20046302418D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40870510D+00 E(CORR)= -0.20045630754D+03 NORM(A)= 0.10399556D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4723602D-03 The Euclidean norm of the A-vectors is 1.1896535D-02 The Euclidean norm of the A-vectors is 8.9682470D-02 RLE energy= -0.4151204757 DE(CORR)= -0.41411071D+00 E(CORR)= -0.20046171316D+03 NORM(A)= 0.10419625D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.4217963D-03 The Euclidean norm of the A-vectors is 5.9561710D-03 The Euclidean norm of the A-vectors is 2.5527306D-02 RLE energy= -0.4155109371 DE(CORR)= -0.41513573D+00 E(CORR)= -0.20046273818D+03 NORM(A)= 0.10423010D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7436059D-04 The Euclidean norm of the A-vectors is 1.0023879D-03 The Euclidean norm of the A-vectors is 5.8467845D-03 RLE energy= -0.4155421167 DE(CORR)= -0.41551938D+00 E(CORR)= -0.20046312183D+03 NORM(A)= 0.10423602D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4359094D-04 The Euclidean norm of the A-vectors is 2.6877518D-04 The Euclidean norm of the A-vectors is 1.3598228D-03 RLE energy= -0.4155432326 DE(CORR)= -0.41554136D+00 E(CORR)= -0.20046314381D+03 NORM(A)= 0.10423682D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0638194D-05 The Euclidean norm of the A-vectors is 8.6342107D-05 The Euclidean norm of the A-vectors is 4.9210638D-04 RLE energy= -0.4155415046 DE(CORR)= -0.41554284D+00 E(CORR)= -0.20046314529D+03 NORM(A)= 0.10423693D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4572959D-05 The Euclidean norm of the A-vectors is 2.8996201D-05 The Euclidean norm of the A-vectors is 1.6824155D-04 RLE energy= -0.4155421643 DE(CORR)= -0.41554281D+00 E(CORR)= -0.20046314526D+03 NORM(A)= 0.10423699D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.8134425D-06 The Euclidean norm of the A-vectors is 9.1363484D-06 The Euclidean norm of the A-vectors is 5.6822686D-05 RLE energy= -0.4155425325 DE(CORR)= -0.41554260D+00 E(CORR)= -0.20046314504D+03 NORM(A)= 0.10423701D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.6378561D-06 The Euclidean norm of the A-vectors is 3.2738026D-06 The Euclidean norm of the A-vectors is 1.9275800D-05 RLE energy= -0.4155426351 DE(CORR)= -0.41554266D+00 E(CORR)= -0.20046314511D+03 NORM(A)= 0.10423702D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.2626211D-07 The Euclidean norm of the A-vectors is 1.2070366D-06 The Euclidean norm of the A-vectors is 6.3039111D-06 RLE energy= -0.4155427335 DE(CORR)= -0.41554272D+00 E(CORR)= -0.20046314516D+03 NORM(A)= 0.10423702D+01 Largest amplitude= 4.08D-02 Time for triples= 1.15 seconds. T4(CCSD)= -0.44303333D-02 T5(CCSD)= 0.29264767D-03 CCSD(T)= -0.20046728285D+03 Leave Link 913 at Wed Jul 27 18:46:29 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 5 VARIABLE 5 STEP 1 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:46:29 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 2.690800( 1) 3 3 H 1 0.924552( 2) 2 11.450( 4) 4 4 H 2 0.924188( 3) 1 101.092( 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 2.690800 3 1 0 0.183539 0.000000 0.906151 4 1 0 -0.906925 0.000000 2.868596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.690800 0.000000 3 H 0.924552 1.794062 0.000000 4 H 3.008547 0.924188 2.245061 0.000000 Interatomic angles: F2-F1-H3= 11.4502 F1-F2-H4=101.0917 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 0.036169 1.399597 0.000000 2 9 0 0.036169 -1.291203 0.000000 3 1 0 0.219708 0.493447 0.000000 4 1 0 -0.870755 -1.468998 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 616.5951711 7.0869762 7.0064460 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:46:29 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7074910557 Hartrees. Leave Link 301 at Wed Jul 27 18:46:29 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:46:30 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:46:30 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') Leave Link 401 at Wed Jul 27 18:46:30 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230755095108700D+03 DIIS: error= 3.60D-05 at cycle 1. RMSDP=7.02D-06 MaxDP=9.40D-05 Cycle 2 Pass 1 IDiag 1: E=-0.230755095170027D+03 Delta-E= -0.000000061326 DIIS: error= 9.39D-06 at cycle 2. Coeff: 0.254D+00-0.125D+01 RMSDP=2.21D-06 MaxDP=3.05D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230755095175517D+03 Delta-E= -0.000000005490 DIIS: error= 2.00D-06 at cycle 3. Coeff:-0.775D-01 0.459D+00-0.138D+01 RMSDP=5.31D-07 MaxDP=5.07D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230755095175918D+03 Delta-E= -0.000000000401 DIIS: error= 8.93D-07 at cycle 4. Coeff:-0.309D-01 0.169D+00-0.229D+00-0.909D+00 RMSDP=1.33D-07 MaxDP=1.17D-06 Cycle 5 Pass 1 IDiag 1: E=-0.230755095175945D+03 Delta-E= -0.000000000028 DIIS: error= 2.83D-07 at cycle 5. Coeff: 0.117D-01-0.684D-01 0.210D+00-0.346D-01-0.112D+01 RMSDP=5.26D-08 MaxDP=5.42D-07 Cycle 6 Pass 1 IDiag 1: E=-0.230755095175948D+03 Delta-E= -0.000000000003 DIIS: error= 2.56D-08 at cycle 6. Coeff: 0.131D-03-0.849D-03-0.513D-02 0.189D-01 0.591D-01-0.107D+01 RMSDP=3.72D-09 MaxDP=3.65D-08 SCF Done: E(RHF) = -200.047604120 A.U. after 6 cycles Convg = 0.3716D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000265316291D+02 PE=-5.417845612757D+02 EE= 1.110029344707D+02 Leave Link 502 at Wed Jul 27 18:46:31 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:46:31 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064841712D-01 E2= -0.5407463935D-01 alpha-beta T2 = 0.5896600835D-01 E2= -0.2976610274D+00 beta-beta T2 = 0.1064841712D-01 E2= -0.5407463935D-01 ANorm= 0.1039356937D+01 E2= -0.4058103061D+00 EUMP2= -0.20045341442637D+03 Leave Link 804 at Wed Jul 27 18:46:31 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20537807D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1432836D-02 The Euclidean norm of the A-vectors is 8.0136114D-02 The Euclidean norm of the A-vectors is 3.2954014D-01 RLE energy= -0.4087245646 E3= -0.50369492D-02 EUMP3= -0.20045845138D+03 E4(DQ)= -0.30266017D-02 UMP4(DQ)= -0.20046147798D+03 E4(SDQ)= -0.45729373D-02 UMP4(SDQ)= -0.20046302431D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40870381D+00 E(CORR)= -0.20045630793D+03 NORM(A)= 0.10399554D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4724420D-03 The Euclidean norm of the A-vectors is 1.1896177D-02 The Euclidean norm of the A-vectors is 8.9682343D-02 RLE energy= -0.4151190246 DE(CORR)= -0.41410921D+00 E(CORR)= -0.20046171333D+03 NORM(A)= 0.10419622D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.4214320D-03 The Euclidean norm of the A-vectors is 5.9556423D-03 The Euclidean norm of the A-vectors is 2.5525947D-02 RLE energy= -0.4155094636 DE(CORR)= -0.41513429D+00 E(CORR)= -0.20046273841D+03 NORM(A)= 0.10423006D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7441758D-04 The Euclidean norm of the A-vectors is 1.0023700D-03 The Euclidean norm of the A-vectors is 5.8465105D-03 RLE energy= -0.4155406405 DE(CORR)= -0.41551791D+00 E(CORR)= -0.20046312203D+03 NORM(A)= 0.10423598D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4360373D-04 The Euclidean norm of the A-vectors is 2.6878967D-04 The Euclidean norm of the A-vectors is 1.3598594D-03 RLE energy= -0.4155417563 DE(CORR)= -0.41553989D+00 E(CORR)= -0.20046314401D+03 NORM(A)= 0.10423678D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0653766D-05 The Euclidean norm of the A-vectors is 8.6360567D-05 The Euclidean norm of the A-vectors is 4.9216560D-04 RLE energy= -0.4155400280 DE(CORR)= -0.41554136D+00 E(CORR)= -0.20046314548D+03 NORM(A)= 0.10423689D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4578508D-05 The Euclidean norm of the A-vectors is 2.9005080D-05 The Euclidean norm of the A-vectors is 1.6828448D-04 RLE energy= -0.4155406880 DE(CORR)= -0.41554134D+00 E(CORR)= -0.20046314546D+03 NORM(A)= 0.10423695D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.8160553D-06 The Euclidean norm of the A-vectors is 9.1397875D-06 The Euclidean norm of the A-vectors is 5.6839638D-05 RLE energy= -0.4155410562 DE(CORR)= -0.41554112D+00 E(CORR)= -0.20046314524D+03 NORM(A)= 0.10423698D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.6395540D-06 The Euclidean norm of the A-vectors is 3.2758541D-06 The Euclidean norm of the A-vectors is 1.9285367D-05 RLE energy= -0.4155411588 DE(CORR)= -0.41554118D+00 E(CORR)= -0.20046314530D+03 NORM(A)= 0.10423698D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.2711769D-07 The Euclidean norm of the A-vectors is 1.2083775D-06 The Euclidean norm of the A-vectors is 6.3098154D-06 RLE energy= -0.4155412573 DE(CORR)= -0.41554124D+00 E(CORR)= -0.20046314536D+03 NORM(A)= 0.10423699D+01 Largest amplitude= 4.08D-02 Time for triples= 1.15 seconds. T4(CCSD)= -0.44300987D-02 T5(CCSD)= 0.29260878D-03 CCSD(T)= -0.20046728285D+03 Leave Link 913 at Wed Jul 27 18:46:35 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH FORWARD-DIFFERENCES NOT ACCURATE ENOUGH FOR VARIABLE 5 SWITCHING TO CENTRAL-DIFFERENCES NUMERICALLY ESTIMATING GRADIENTS ITERATION 5 VARIABLE 5 STEP 2 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:46:35 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 2.690800( 1) 3 3 H 1 0.924552( 2) 2 11.450( 4) 4 4 H 2 0.924188( 3) 1 101.044( 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 2.690800 3 1 0 0.183539 0.000000 0.906151 4 1 0 -0.907073 0.000000 2.867840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.690800 0.000000 3 H 0.924552 1.794062 0.000000 4 H 3.007870 0.924188 2.244472 0.000000 Interatomic angles: F2-F1-H3= 11.4502 F1-F2-H4=101.044 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 0.036177 1.399560 0.000000 2 9 0 0.036177 -1.291241 0.000000 3 1 0 0.219715 0.493409 0.000000 4 1 0 -0.870896 -1.468280 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 616.3826428 7.0872044 7.0066417 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:46:35 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 10 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. 38 basis functions 84 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7079088512 Hartrees. Leave Link 301 at Wed Jul 27 18:46:35 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 28 10 NBsUse= 38 1.00D-04 NBFU= 28 10 Leave Link 302 at Wed Jul 27 18:46:36 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 27 18:46:36 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') Leave Link 401 at Wed Jul 27 18:46:36 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= 776495. IEnd= 9871 IEndB= 9871 NGot= 20000000 MDV= 19659370 LenX= 19659370 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=-0.230755511470923D+03 DIIS: error= 5.71D-05 at cycle 1. RMSDP=9.27D-06 MaxDP=1.65D-04 Cycle 2 Pass 1 IDiag 1: E=-0.230755511580380D+03 Delta-E= -0.000000109456 DIIS: error= 1.66D-05 at cycle 2. Coeff: 0.255D+00-0.126D+01 RMSDP=2.89D-06 MaxDP=5.28D-05 Cycle 3 Pass 1 IDiag 1: E=-0.230755511589774D+03 Delta-E= -0.000000009394 DIIS: error= 3.17D-06 at cycle 3. Coeff:-0.523D-01 0.322D+00-0.127D+01 RMSDP=6.21D-07 MaxDP=7.75D-06 Cycle 4 Pass 1 IDiag 1: E=-0.230755511590414D+03 Delta-E= -0.000000000640 DIIS: error= 1.64D-06 at cycle 4. Coeff:-0.392D-01 0.211D+00-0.277D+00-0.894D+00 RMSDP=2.15D-07 MaxDP=2.52D-06 Cycle 5 Pass 1 IDiag 1: E=-0.230755511590492D+03 Delta-E= -0.000000000078 DIIS: error= 4.29D-07 at cycle 5. Coeff: 0.109D-01-0.625D-01 0.197D+00 0.822D-01-0.123D+01 RMSDP=8.77D-08 MaxDP=1.23D-06 Cycle 6 Pass 1 IDiag 1: E=-0.230755511590499D+03 Delta-E= -0.000000000007 DIIS: error= 4.40D-08 at cycle 6. Coeff: 0.834D-03-0.488D-02 0.203D-02 0.214D-01 0.371D-01-0.106D+01 RMSDP=6.34D-09 MaxDP=7.95D-08 SCF Done: E(RHF) = -200.047602739 A.U. after 6 cycles Convg = 0.6338D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 2.000265303854D+02 PE=-5.417851904526D+02 EE= 1.110031484767D+02 Leave Link 502 at Wed Jul 27 18:46:37 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 36 NOA= 8 NOB= 8 NVA= 28 NVB= 28 Leave Link 801 at Wed Jul 27 18:46:37 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l804.exe) Closed-shell transformation, MDV= 20000000 ITran=7 ISComp=2. Estimate disk for full transformation 21441489 words. Compute canonical integrals, LenV= 19321811. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1064853198D-01 E2= -0.5407487178D-01 alpha-beta T2 = 0.5896650500D-01 E2= -0.2976620216D+00 beta-beta T2 = 0.1064853198D-01 E2= -0.5407487178D-01 ANorm= 0.1039357286D+01 E2= -0.4058117652D+00 EUMP2= -0.20045341450449D+03 Leave Link 804 at Wed Jul 27 18:46:37 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l913.exe) CIDS: MDV= 20000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.20538366D-02 Maximum subspace dimension= 5 Singles A-vector converged to 2.1435344D-02 The Euclidean norm of the A-vectors is 8.0137020D-02 The Euclidean norm of the A-vectors is 3.2953785D-01 RLE energy= -0.4087255774 E3= -0.50365786D-02 EUMP3= -0.20045845108D+03 E4(DQ)= -0.30266266D-02 UMP4(DQ)= -0.20046147771D+03 E4(SDQ)= -0.45731559D-02 UMP4(SDQ)= -0.20046302424D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(CORR)= -0.40870482D+00 E(CORR)= -0.20045630756D+03 NORM(A)= 0.10399557D+01 Iteration Nr. 2 ********************** Singles A-vector converged to 2.4724124D-03 The Euclidean norm of the A-vectors is 1.1896763D-02 The Euclidean norm of the A-vectors is 8.9683505D-02 RLE energy= -0.4151202243 DE(CORR)= -0.41411047D+00 E(CORR)= -0.20046171320D+03 NORM(A)= 0.10419625D+01 Iteration Nr. 3 ********************** Singles A-vector converged to 2.4220423D-03 The Euclidean norm of the A-vectors is 5.9564745D-03 The Euclidean norm of the A-vectors is 2.5528281D-02 RLE energy= -0.4155106979 DE(CORR)= -0.41513548D+00 E(CORR)= -0.20046273822D+03 NORM(A)= 0.10423011D+01 Iteration Nr. 4 ********************** Singles A-vector converged to 2.7439912D-04 The Euclidean norm of the A-vectors is 1.0025497D-03 The Euclidean norm of the A-vectors is 5.8476668D-03 RLE energy= -0.4155418785 DE(CORR)= -0.41551914D+00 E(CORR)= -0.20046312188D+03 NORM(A)= 0.10423603D+01 Iteration Nr. 5 ********************** Singles A-vector converged to 1.4362282D-04 The Euclidean norm of the A-vectors is 2.6882307D-04 The Euclidean norm of the A-vectors is 1.3600989D-03 RLE energy= -0.4155429947 DE(CORR)= -0.41554113D+00 E(CORR)= -0.20046314387D+03 NORM(A)= 0.10423683D+01 Iteration Nr. 6 ********************** Singles A-vector converged to 4.0645502D-05 The Euclidean norm of the A-vectors is 8.6359092D-05 The Euclidean norm of the A-vectors is 4.9221099D-04 RLE energy= -0.4155412664 DE(CORR)= -0.41554260D+00 E(CORR)= -0.20046314534D+03 NORM(A)= 0.10423694D+01 Iteration Nr. 7 ********************** Singles A-vector converged to 1.4574749D-05 The Euclidean norm of the A-vectors is 2.9000842D-05 The Euclidean norm of the A-vectors is 1.6826083D-04 RLE energy= -0.4155419261 DE(CORR)= -0.41554257D+00 E(CORR)= -0.20046314531D+03 NORM(A)= 0.10423700D+01 Iteration Nr. 8 ********************** Singles A-vector converged to 4.8140290D-06 The Euclidean norm of the A-vectors is 9.1379855D-06 The Euclidean norm of the A-vectors is 5.6827507D-05 RLE energy= -0.4155422944 DE(CORR)= -0.41554236D+00 E(CORR)= -0.20046314510D+03 NORM(A)= 0.10423702D+01 Iteration Nr. 9 ********************** Singles A-vector converged to 1.6380138D-06 The Euclidean norm of the A-vectors is 3.2741862D-06 The Euclidean norm of the A-vectors is 1.9276950D-05 RLE energy= -0.4155423970 DE(CORR)= -0.41554242D+00 E(CORR)= -0.20046314516D+03 NORM(A)= 0.10423703D+01 Iteration Nr. 10 ********************** Singles A-vector converged to 6.2626216D-07 The Euclidean norm of the A-vectors is 1.2070406D-06 The Euclidean norm of the A-vectors is 6.3040608D-06 RLE energy= -0.4155424954 DE(CORR)= -0.41554248D+00 E(CORR)= -0.20046314522D+03 NORM(A)= 0.10423703D+01 Largest amplitude= 4.08D-02 Time for triples= 1.16 seconds. T4(CCSD)= -0.44302914D-02 T5(CCSD)= 0.29265716D-03 CCSD(T)= -0.20046728285D+03 Leave Link 913 at Wed Jul 27 18:46:41 2005, MaxMem= 20000000 cpu: 3.8 (Enter /u1/pgm/g98/l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH GRADIENT ESTIMATION COMPLETE Hessian updated using Powell update ITERATION 6 HESSIAN EIGENVECTORS AND EIGENVALUES 1 2 3 4 5 EIGENVALUES -- 0.00255 0.01453 0.04552 0.60074 0.62327 1 r1 0.15590 0.98750 0.02248 -0.00380 0.00407 2 r2 0.00275 0.00348 -0.00406 0.99996 0.00620 3 r3 -0.00209 -0.00362 -0.00864 -0.00621 0.99993 4 a1 -0.45960 0.05237 0.88654 0.00464 0.00692 5 a2 0.87433 -0.14857 0.46200 -0.00004 0.00528 MINIMUM SEARCH. TAKING SIMPLE RFO STEP SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL MODES VALUE TAKEN LAMDA= 0.00000000 STEP TAKEN. STEPSIZE IS 0.001124 CURRENT PARAMETER VALUES (INTERNAL COORDINATES) I X GRADIENT DISPLACEMENT NEWX 1 5.084875 0.000005 -0.000498 5.084377 2 1.747149 -0.000018 0.000026 1.747175 3 1.746462 -0.000001 0.000005 1.746467 4 0.199844 -0.000001 0.000471 0.200315 5 1.763967 0.000002 -0.000890 1.763077 ITEM VALUE THRESHOLD CONVERGED? MAXIMUM FORCE 0.000018 0.000450 YES RMS FORCE 0.000008 0.000300 YES MAXIMUM DISPLACEMENT 0.000890 0.001800 YES RMS DISPLACEMENT 0.000502 0.001200 YES ************************************************* ** CONVERGENCE CRITERIA APPARENTLY SATISFIED ** ************************************************* ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 2.6908 -DE/DX = 0. ! ! r2 0.9246 -DE/DX = 0. ! ! r3 0.9242 -DE/DX = 0. ! ! a1 11.4502 -DE/DX = 0. ! ! a2 101.0678 -DE/DX = 0. ! ------------------------------------------------------------------------ PREDICTED CHANGE IN ENERGY 0.000000 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- Leave Link 114 at Wed Jul 27 18:46:41 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 2.690800( 1) 3 3 H 1 0.924552( 2) 2 11.450( 4) 4 4 H 2 0.924188( 3) 1 101.068( 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 2.690800 3 1 0 0.183539 0.000000 0.906151 4 1 0 -0.906999 0.000000 2.868218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.690800 0.000000 3 H 0.924552 1.794062 0.000000 4 H 3.008209 0.924188 2.244767 0.000000 Interatomic angles: F2-F1-H3= 11.4502 F1-F2-H4=101.0678 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 0.036173 1.399578 0.000000 2 9 0 0.036173 -1.291222 0.000000 3 1 0 0.219712 0.493428 0.000000 4 1 0 -0.870826 -1.468639 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 616.4887912 7.0870903 7.0065438 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Wed Jul 27 18:46:41 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -26.33279 -26.25162 -1.63567 -1.55779 -0.80060 Alpha occ. eigenvalues -- -0.73913 -0.68126 -0.66687 -0.60523 -0.60521 Alpha virt. eigenvalues -- 0.15223 0.29298 0.77591 0.80358 1.31254 Alpha virt. eigenvalues -- 1.33728 1.42192 1.43856 1.43890 1.46844 Alpha virt. eigenvalues -- 1.54319 1.61330 1.68146 1.70712 2.05809 Alpha virt. eigenvalues -- 2.28366 2.44338 2.78707 3.94861 3.97781 Alpha virt. eigenvalues -- 4.02718 4.02721 4.21691 4.22023 4.30136 Alpha virt. eigenvalues -- 4.31432 5.00692 5.08206 Condensed to atoms (all electrons): 1 2 3 4 1 F 8.945794 -0.004771 0.340134 0.001426 2 F -0.004771 8.886422 0.028171 0.326886 3 H 0.340134 0.028171 0.380960 -0.002264 4 H 0.001426 0.326886 -0.002264 0.407657 Total atomic charges: 1 1 F -0.282584 2 F -0.236708 3 H 0.252998 4 H 0.266294 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 F -0.029586 2 F 0.029586 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 151.9121 Charge= 0.0000 electrons Dipole moment (Debye): X= -1.61158010 Y= -2.71520832 Z= 0.00000000 Tot= 3.15745889 Quadrupole moment (Debye-Ang): XX= -8.42066961 YY= -12.83264892 ZZ= -10.80612157 XY= 3.07120885 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= -2.19085892 YYY= -7.80102852 ZZZ= 0.00000000 XYY= -5.00253841 XXY= -3.50529307 XXZ= 0.00000000 XZZ= -0.13411395 YZZ= -0.27248268 YYZ= 0.00000000 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -5.21241613 YYYY= -118.83361817 ZZZZ= -5.82692098 XXXY= 1.18386848 XXXZ= 0.00000000 YYYX= 4.76187583 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -16.39688215 XXZZ= -2.16895888 YYZZ= -21.00737514 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= -0.52485598 N-N= 3.070769990812D+01 E-N=-5.417851902492D+02 KE= 2.000265303854D+02 Symmetry A' KE= 1.874099056433D+02 Symmetry A" KE= 1.261662474206D+01 Leave Link 601 at Wed Jul 27 18:46:41 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l9999.exe) 1\1\GINC-\FOpt\RCCSD(T)-FC\CC-pVDZ\F2H2\\27-Jul-2005\1\\#P CCSD(T)/CC-PVDZ OPT UNITS=AU\\(HF)2 CCSD(T)/cc-pVDZ opt\\0,1\F\F,1,r1 \H,1,r2,2,a1\H,2,r3,1,a2,3,180.,0\\r1=2.69080011\r2=0.92455151\r3=0.92 418817\a1=11.4502209\a2=101.0678426\\Version=x86-Linux-G98RevA.7\State =1-A'\HF=-200.0476034\MP2=-200.4534145\MP3=-200.4584512\MP4D=-200.4635 317\MP4DQ=-200.4614778\MP4SDQ=-200.4630243\CCSD=-200.4631453\CCSD(T)=- 200.4672828\RMSD=7.704e-09\RMSF=8.462e-06\PG=CS [SG(F2H2)]\\@ SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 5 minutes 8.1 seconds. File lengths (MBytes): RWF= 165 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 98. 192.759u 115.378s 5:09.46 99.5% 0+0k 0+0io 174051pf+0w Files used were: ¹ç·× 0