Primary working directories : /scratch/alongd/1496 Secondary working directories : /scratch/alongd/1496 Wavefunction directory : /home/alongd/wfu/ Main file repository : /scratch/alongd/1496/ SHA1 : 5e3d8ac6839c721e2824de82269b4736200146bd NAME : 2015.1.37 ARCHNAME : linux/x86_64 FC : /opt/intel/composer_xe_2015.1.133/bin/intel64/ifort BLASLIB : -Wl,-_start-group /opt/intel/mkl/lib/intel64/libmkl_intel_ilp64.a /opt/intel/mkl/lib/intel64/libmkl_intel_thread.a /opt/intel/mkl/lib/intel64/libmkl_core.a -Wl,-_end-group id : phalgunlolur Nodes nprocs node08 1 Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df ***,name memory,750,m; geometry={angstrom; H 0.0 0.0 0.0} basis=cc-pvtz-f12 int; {hf; maxit,1000; wf,spin=1,charge=0;} uccsd(t)-f12a; Variables initialized (889), CPU time= 0.01 sec Commands initialized (702), CPU time= 0.01 sec, 572 directives. Default parameters read. Elapsed time= 0.07 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2015.1 linked Aug 10 2018 15:00:15 ********************************************************************************************************************************** LABEL * name 64 bit serial version DATE: 14-Dec-18 TIME: 09:23:01 ********************************************************************************************************************************** SHA1: 5e3d8ac6839c721e2824de82269b4736200146bd ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 750000000 words, buffer space 230000 words SETTING BASIS = CC-PVTZ-F12 Using spherical harmonics Library entry H S cc-pVTZ-F12 selected for orbital group 1 Library entry H P cc-pVTZ-F12 selected for orbital group 1 Library entry H D cc-pVTZ-F12 selected for orbital group 1 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Orientation using atomic masses Molecule type: Atom Symmetry elements: X,Y,Z Rotational constants: 0.0000000 0.0000000 0.0000000 GHz (calculated with average atomic masses) Point group D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 H 1.00 0.000000000 0.000000000 0.000000000 NUCLEAR CHARGE: 1 NUMBER OF PRIMITIVE AOS: 21 NUMBER OF SYMMETRY AOS: 20 NUMBER OF CONTRACTIONS: 18 ( 6Ag + 3B3u + 3B2u + 1B1g + 3B1u + 1B2g + 1B3g + 0Au ) NUMBER OF CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 1 ( 1Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUCLEAR REPULSION ENERGY 0.00000000 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 3 Eigenvalues of metric 1 0.202E-02 0.676E-01 0.532E+00 0.100E+01 0.100E+01 0.340E+01 2 0.116E+00 0.676E+00 0.221E+01 3 0.116E+00 0.676E+00 0.221E+01 4 0.100E+01 5 0.116E+00 0.676E+00 0.221E+01 6 0.100E+01 7 0.100E+01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 0.262 MB (compressed) written to integral file (100.0%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2700. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 2700 RECORD LENGTH: 524288 Memory used in sort: 0.56 MW SORT1 READ 5348. AND WROTE 2465. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.00 SEC SORT2 READ 2465. AND WROTE 2700. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.00 SEC FILE SIZES: FILE 1: 20.1 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 24.4 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.88 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.36 0.24 REAL TIME * 7.05 SEC DISK USED * 24.61 MB ********************************************************************************************************************************** PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 1+ 0- CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 1000 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.60 (CLOSED) -0.30 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 1 0 0 0 0 0 0 0 Molecular orbital dump at record 2100.2 Initial alpha occupancy: 1 0 0 0 0 0 0 Initial beta occupancy: 0 0 0 0 0 0 0 Wave function symmetry: 1 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -0.48970768 -0.000000 0.00000 0.00000 0.00000 0 start 2 0.000D+00 0.169D-01 -0.49679957 0.000000 0.00000 0.00000 0.00000 1 diag,B 3 0.284D-01 0.904D-02 -0.49991434 -0.000000 0.00000 0.00000 0.00000 2 diag,B 4 0.303D-01 0.950D-03 -0.49994531 0.000000 0.00000 0.00000 0.00000 3 diag,B 5 0.286D-02 0.112D-03 -0.49994557 0.000000 0.00000 0.00000 0.00000 4 diag,B 6 0.322D-03 0.305D-05 -0.49994557 0.000000 0.00000 0.00000 0.00000 5 diag,B 7 0.135D-04 0.690D-08 -0.49994557 0.000000 0.00000 0.00000 0.00000 6 fixocc 8 0.108D-07 0.158D-11 -0.49994557 -0.000000 0.00000 0.00000 0.00000 0 orth Final alpha occupancy: 1 0 0 0 0 0 0 Final beta occupancy: 0 0 0 0 0 0 0 !RHF STATE 1.1 Energy -0.499945568583 Nuclear energy 0.00000000 One-electron energy -0.49994557 Two-electron energy -0.00000000 Virial quotient -1.00000156 !RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Orbital energies: 1.1 2.1 3.1 -0.499946 0.267390 1.491512 1.2 2.2 0.369380 1.574434 1.3 2.3 0.369380 1.574434 1.4 1.519825 1.5 2.5 0.369380 1.574434 1.6 1.519825 1.7 1.519825 HOMO 1.1 -0.499946 = -13.6042eV LUMO 2.1 0.267390 = 7.2761eV LUMO-HOMO 0.767336 = 20.8803eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.88 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 4 2.75 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL HF INT CPU TIMES * 0.38 0.02 0.24 REAL TIME * 7.27 SEC DISK USED * 24.61 MB ********************************************************************************************************************************** PROGRAM * CCSD (Unrestricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 UCCSD-F12 implementation by G. Knizia and H.-J. Werner, 2008 Density fitting integral evaluation by F.R. Manby, 2003,2007, G. Knizia, 2010 Basis set AUG-CC-PVTZ/JKFIT generated. Number of basis functions: 46 Basis set CC-PVTZ-F12/OPTRI generated. Number of basis functions: 41 Basis set AUG-CC-PVTZ/MP2FIT generated. Number of basis functions: 46 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of active orbitals: 1 ( 1 0 0 0 0 0 0 ) Number of external orbitals: 17 ( 5 3 3 1 3 1 1 ) Memory could be reduced to 0.29 Mwords without degradation in triples Number of N-1 electron functions: 1 Number of N-2 electron functions: 0 Number of singly external CSFs: 6 Number of doubly external CSFs: 0 Total number of CSFs: 6 Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 0.00 sec, npass= 1 Memory used: 0.07 MW Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=1.0 NGEM=6 Optimizing Gaussian exponents for each gem_beta Geminal optimization for beta= 1.0000 Weight function: m=0, omega= 1.4646 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000 Convergence reached after 2 iterations. Final gradient= 8.41D-16, Step= 4.29D-06, Delta= 1.28D-09 Alpha: 0.19532 0.81920 2.85917 9.50073 35.69989 197.79328 Coeff: 0.27070 0.30552 0.18297 0.10986 0.06810 0.04224 WFN_F12=FIX,EG DECOUPLE_EXPL=F HYBRID=0 NOX=F SEMIINT_F12=T CORE_SINGLES=F AO(A)-basis ORBITAL loaded. Number of functions: 18 RI(R)-basis CC-PVTZ-F12/OPTRI loaded. Number of functions: 41 DF-basis AUG-CC-PVTZ/JKFIT loaded. Number of functions: 46 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRAOF12= 1.00D-08 CPU time for one-electron matrices 0.08 sec Construction of ABS: Pseudo-inverse stability 1.03E-14 Smallest eigenvalue of S 1.25E-01 (threshold= 1.00E-08) Ratio eigmin/eigmax 5.66E-02 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.25E-01 (threshold= 1.25E-01, 0 functions deleted, 41 kept) Construction of CABS: Pseudo-inverse stability 7.41E-13 Smallest eigenvalue of S 2.16E-04 (threshold= 1.00E-08) Ratio eigmin/eigmax 2.16E-04 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.16E-04 (threshold= 2.16E-04, 0 functions deleted, 41 kept) CPU time for basis constructions 0.01 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 0.00 sec TOTAL ALPHA BETA Singles Contributions MO -0.000000000 -0.000000000 0.000000000 Singles Contributions CABS -0.000000645 -0.000000645 0.000000000 Pure DF-RHF relaxation -0.000000645 CPU time for singles 0.01 sec AO(A)-basis ORBITAL loaded. Number of functions: 18 RI(R)-basis CC-PVTZ-F12/OPTRI loaded. Number of functions: 41 DF-basis AUG-CC-PVTZ/MP2FIT loaded. Number of functions: 46 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRAOF12= 1.00D-08 CPU time for transformed integrals 0.06 sec CPU time for F12 matrices 0.00 sec Diagonal F12 ansatz with fixed amplitudes: TS= 0.5000 TT= 0.2500 TN= 0.3750 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE VAR CPU MICRO DIIS 1 1.00000000 -0.00000000 -0.49994621 -6.4467E-07 0.00E+00 0.00 1 1 1 0 0 - - Continuing with F12/conv. amplitude coupling turned on. 2 1.00000000 -0.00000000 -0.49994621 -6.4467E-07 0.00E+00 0.01 1 1 1 0 0 CPU time for iterative RMP2-F12 0.01 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) 0.000000000 0.000000000 0.000000000 0.000000000 RMP2-F12/3*C(FIX) 0.000000000 0.000000000 0.000000000 0.000000000 RMP2-F12/3*C(DX) 0.000000000 0.000000000 0.000000000 0.000000000 RMP2-F12/3*C(FIX,DX) 0.000000000 0.000000000 0.000000000 0.000000000 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 0.000000000 0.000000000 0.000000000 0.000000000 RMP2-F12/3C(FIX) 0.000000000 0.000000000 0.000000000 0.000000000 RMP2-F12/3*C(FIX) 0.000000000 0.000000000 0.000000000 0.000000000 RMP2-F12/3*C(DX) 0.000000000 0.000000000 0.000000000 0.000000000 RMP2-F12/3*C(FIX,DX) 0.000000000 0.000000000 0.000000000 0.000000000 Reference energy -0.499945568583 CABS relaxation correction to RHF -0.000000644670 New reference energy -0.499946213253 RMP2-F12 singles (MO) energy -0.000000000000 RMP2-F12 pair energy 0.000000000000 RMP2-F12 correlation energy 0.000000000000 !RMP2-F12/3C(FIX) energy -0.499946213253 Starting RMP2 calculation ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.00000000 -0.00000000 -0.49994557 0.00000000 -0.00000000 0.12D-25 0.00D+00 1 1 0.21 Norm of t1 vector: 0.00000000 S-energy: -0.00000000 T1 diagnostic: 0.00000000 Norm of t2 vector: 0.00000000 P-energy: 0.00000000 Alpha-Beta: 0.00000000 Alpha-Alpha: 0.00000000 Beta-Beta: 0.00000000 Spin contamination 0.00000000 Reference energy -0.499946213253 RHF-RMP2 correlation energy -0.000000000000 !RHF-RMP2 energy -0.499946213253 Starting UCCSD calculation ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.00000000 -0.00000000 -0.49994557 0.00000000 -0.00000000 0.14D-23 0.00D+00 1 1 0.21 Norm of t1 vector: 0.00000000 S-energy: -0.00000000 T1 diagnostic: 0.00000000 D1 diagnostic: 0.00000000 Norm of t2 vector: 0.00000000 P-energy: 0.00000000 Alpha-Beta: 0.00000000 Alpha-Alpha: 0.00000000 Beta-Beta: 0.00000000 Spin contamination 0.00000000 Memory could be reduced to 0.29 Mwords without degradation in triples RESULTS ======= Reference energy -0.499945568583 CABS relaxation correction to RHF -0.000000644670 New reference energy -0.499946213253 F12 corrections for ansatz 3C(FIX) added to UCCSD energy. Coupling mode: 7 UCCSD-F12a singles energy -0.000000000000 UCCSD-F12a pair energy 0.000000000000 UCCSD-F12a correlation energy -0.000000000000 Triples (T) contribution 0.000000000000 Total correlation energy -0.000000000000 RHF-UCCSD-F12a energy -0.499946213253 RHF-UCCSD[T]-F12a energy -0.499946213253 RHF-UCCSD-T-F12a energy -0.499946213253 !RHF-UCCSD(T)-F12a energy -0.499946213253 Program statistics: Available memory in ccsd: 749999882 Min. memory needed in ccsd: 1912 Max. memory used in ccsd: 1912 Max. memory used in cckext: 33999 ( 1 integral passes) Max. memory used in cckint: 66394 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.88 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 5 2.75 700 1000 520 2100 7360 GEOM BASIS MCVARS RHF F12ABS PROGRAMS * TOTAL F12A HF INT CPU TIMES * 0.63 0.25 0.02 0.24 REAL TIME * 7.82 SEC DISK USED * 24.61 MB ********************************************************************************************************************************** UCCSD(T)-F12A/cc-pVTZ-F12 energy= -0.499946213253 UCCSD(T)-F12A HF-SCF -0.49994621 -0.49994557 ********************************************************************************************************************************** Molpro calculation terminated Variable memory released