Primary working directories : /tmp/local/welchbr2/42519142 Secondary working directories : /tmp/local/welchbr2/42519142 Wavefunction directory : /mnt/home/welchbr2/wfu/ Main file repository : /tmp/local/welchbr2/42519142/ SHA1 : ff24c56d2a0a94969fcbec04a36b96e977f08fcb NAME : 2015.1.28 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 : kramerz Nodes nprocs css-045 4 Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf ***,title memory,800,m mass,iso geomtyp=xyz basis=cc-pvtz-pp geometry={ 1 UCCSD(T)/CC-PVQZ-PP ENERGY=-141.90332709 Pt 0.0000000000 0.0000000000 0.0073259269 } {rhf,MAXIT=400;WF,18,1,2} {uccsd(t),MAXIT=800} Variables initialized (889), CPU time= 0.02 sec Commands initialized (702), CPU time= 0.02 sec, 572 directives. Default parameters read. Elapsed time= 0.20 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2015.1 linked Dec 21 2017 14:32:04 ********************************************************************************************************************************** LABEL * title (8 PROC) 64 bit mpp version DATE: 12-Sep-19 TIME: 14:21:02 ********************************************************************************************************************************** SHA1: ff24c56d2a0a94969fcbec04a36b96e977f08fcb ********************************************************************************************************************************** Using masses of most abundant isotopes ********************************************************************************************************************************** SETTING GEOMTYP = XYZ Variable memory set to 800000000 words, buffer space 230000 words SETTING BASIS = CC-PVTZ-PP Recomputing integrals since basis changed Using spherical harmonics Library entry Pt ECP ECP60MDF selected for group 1 Library entry PT S cc-pVTZ-PP selected for orbital group 1 Library entry PT P cc-pVTZ-PP selected for orbital group 1 Library entry PT D cc-pVTZ-PP selected for orbital group 1 Library entry PT F cc-pVTZ-PP selected for orbital group 1 Library entry PT G cc-pVTZ-PP 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 Point group D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 PT 18.00 0.000000000 0.000000000 0.000000000 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 120 NUMBER OF SYMMETRY AOS: 100 NUMBER OF CONTRACTIONS: 63 ( 16Ag + 9B3u + 9B2u + 6B1g + 9B1u + 6B2g + 6B3g + 2Au ) NUMBER OF CORE ORBITALS: 4 ( 1Ag + 1B3u + 1B2u + 0B1g + 1B1u + 0B2g + 0B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 6 ( 3Ag + 0B3u + 0B2u + 1B1g + 0B1u + 1B2g + 1B3g + 0Au ) LX: B3g LY: B2g LZ: B1g NUCLEAR REPULSION ENERGY 0.00000000 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 2 3 2 3 2 3 2 3 4 5 6 EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 2 3 2 3 EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 2 3 2 3 EXTRA SYMMETRY OF AOS IN SYMMETRY 4: 1 1 1 1 2 3 EXTRA SYMMETRY OF AOS IN SYMMETRY 5: 1 1 1 1 1 2 3 2 3 EXTRA SYMMETRY OF AOS IN SYMMETRY 6: 1 1 1 1 2 3 EXTRA SYMMETRY OF AOS IN SYMMETRY 7: 1 1 1 1 2 3 Eigenvalues of metric 1 0.959E-02 0.494E-01 0.494E-01 0.976E+00 0.999E+00 0.999E+00 0.100E+01 0.100E+01 2 0.649E-02 0.366E+00 0.478E+00 0.478E+00 0.100E+01 0.105E+01 0.152E+01 0.152E+01 3 0.649E-02 0.366E+00 0.478E+00 0.478E+00 0.100E+01 0.105E+01 0.152E+01 0.152E+01 4 0.494E-01 0.999E+00 0.100E+01 0.100E+01 0.100E+01 0.195E+01 5 0.649E-02 0.366E+00 0.478E+00 0.478E+00 0.100E+01 0.105E+01 0.152E+01 0.152E+01 6 0.494E-01 0.999E+00 0.100E+01 0.100E+01 0.100E+01 0.195E+01 7 0.494E-01 0.999E+00 0.100E+01 0.100E+01 0.100E+01 0.195E+01 8 0.478E+00 0.152E+01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 2.359 MB (compressed) written to integral file ( 59.0%) Node minimum: 0.262 MB, node maximum: 0.786 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 68593. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 68593 RECORD LENGTH: 524288 Memory used in sort: 0.63 MW SORT1 READ 490391. AND WROTE 52371. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.05 SEC SORT2 READ 213097. AND WROTE 276973. INTEGRALS IN 12 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC Node minimum: 67282. Node maximum: 73733. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.92 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1420 1200 1210 1080 1700 1600 1650 T V ECP H0 H01 AOSYM OPER SMH MOLCAS PROGRAMS * TOTAL INT CPU TIMES * 1.35 1.17 REAL TIME * 2.87 SEC DISK USED * 18.09 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 8- SPACE SYMMETRY=1 SPIN SYMMETRY: Triplet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 400 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: 4 1 1 1 1 1 1 0 Molecular orbital dump at record 2100.2 Initial alpha occupancy: 4 1 1 1 1 1 1 0 Initial beta occupancy: 2 1 1 1 1 1 1 0 Wave function symmetry: 1 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -118.46512859 185.265780 0.00000 0.00000 0.00000 0 start 2 0.000D+00 0.286D-01 -118.50892034 180.362002 0.00000 0.00000 0.00000 1 diag,B 3 0.127D-01 0.831D-02 -118.51161903 181.021690 0.00000 0.00000 0.00000 2 diag,B 4 0.269D-02 0.113D-02 -118.51184739 180.910390 0.00000 0.00000 0.00000 3 diag,B 5 0.873D-03 0.361D-03 -118.51189647 180.876675 0.00000 0.00000 0.00000 4 diag,B 6 0.813D-03 0.132D-03 -118.51190961 180.862426 0.00000 0.00000 0.00000 5 diag,B 7 0.469D-03 0.615D-04 -118.51191604 180.863062 0.00000 0.00000 0.00000 6 fixocc 8 0.180D-03 0.515D-04 -118.51192851 180.862308 0.00000 0.00000 0.00000 7 diag,B 9 0.441D-03 0.343D-04 -118.51193531 180.862637 0.00000 0.00000 0.00000 8 diag,B 10 0.453D-03 0.155D-04 -118.51193648 180.860728 0.00000 0.00000 0.00000 9 orth 11 0.256D-03 0.325D-05 -118.51193649 180.860898 0.00000 0.00000 0.00000 9 diag,B 12 0.223D-04 0.101D-05 -118.51193649 180.860848 0.00000 0.00000 0.00000 9 diag,B 13 0.276D-05 0.412D-06 -118.51193649 180.860861 0.00000 0.00000 0.00000 0 orth Final alpha occupancy: 4 1 1 1 1 1 1 0 Final beta occupancy: 2 1 1 1 1 1 1 0 !RHF STATE 1.1 Energy -118.511936492627 Nuclear energy 0.00000000 One-electron energy -208.94236684 Two-electron energy 90.43043035 Virial quotient -2.92504110 !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 4.1 5.1 6.1 -4.386110 -0.391174 -0.472847 -0.292826 0.233136 0.241444 1.2 2.2 3.2 -2.553048 0.036559 0.172130 1.3 2.3 3.3 -2.553048 0.036559 0.172130 1.4 2.4 3.4 -0.427752 0.235828 0.963440 1.5 2.5 3.5 -2.545193 0.042715 0.183148 1.6 2.6 3.6 -0.400797 0.240141 0.975353 1.7 2.7 3.7 -0.400797 0.240141 0.975353 1.8 2.8 1.270527 3.800707 HOMO 4.1 -0.292826 = -7.9682eV LUMO 2.2 0.036559 = 0.9948eV LUMO-HOMO 0.329385 = 8.9630eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.92 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1420 1200 1210 1080 1700 1600 1650 T V ECP H0 H01 AOSYM OPER SMH MOLCAS 2 4 2.77 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 1.39 0.04 1.17 REAL TIME * 3.91 SEC DISK USED * 109.45 MB SF USED * 0.00 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * CCSD (Unrestricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 4 ( 1 1 1 0 1 0 0 0 ) Number of closed-shell orbitals: 4 ( 1 0 0 1 0 1 1 0 ) Number of active orbitals: 2 ( 2 0 0 0 0 0 0 0 ) Number of external orbitals: 53 ( 12 8 8 5 8 5 5 2 ) Memory could be reduced to 0.62 Mwords without degradation in triples Number of N-1 electron functions: 10 Number of N-2 electron functions: 45 Number of singly external CSFs: 86 Number of doubly external CSFs: 12870 Total number of CSFs: 12956 Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 0.45 sec, npass= 1 Memory used: 0.14 MW Starting RMP2 calculation ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.09293459 -0.31774670 -118.82968319 -0.31774670 -0.00101346 0.39D-05 0.42D-03 1 1 0.46 2 1.09393371 -0.31882972 -118.83076621 -0.00108303 -0.00000186 0.20D-06 0.12D-05 2 2 0.46 3 1.09397344 -0.31885022 -118.83078671 -0.00002050 -0.00000001 0.12D-07 0.48D-08 3 3 0.46 4 1.09397490 -0.31885049 -118.83078698 -0.00000027 -0.00000000 0.48D-09 0.18D-10 4 4 0.46 Norm of t1 vector: 0.01635434 S-energy: -0.00052766 T1 diagnostic: 0.00038447 Norm of t2 vector: 0.30611671 P-energy: -0.31832283 Alpha-Beta: -0.20624733 Alpha-Alpha: -0.07721935 Beta-Beta: -0.03485615 Spin contamination 0.00059813 Reference energy -118.511936492627 RHF-RMP2 correlation energy -0.318850490417 !RHF-RMP2 energy -118.830786983044 Starting UCCSD calculation ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.08307258 -0.29580784 -118.80774434 -0.29580784 -0.00304696 0.78D-03 0.88D-03 1 1 0.72 2 1.08787280 -0.29896967 -118.81090616 -0.00316182 -0.00030359 0.88D-04 0.13D-03 2 2 1.00 3 1.09049664 -0.29980301 -118.81173950 -0.00083334 -0.00002141 0.80D-05 0.83D-05 3 3 1.07 4 1.09123261 -0.29999030 -118.81192680 -0.00018730 -0.00000115 0.10D-06 0.63D-06 4 4 1.40 5 1.09131409 -0.30000174 -118.81193824 -0.00001144 -0.00000013 0.27D-07 0.69D-07 5 5 1.48 6 1.09132965 -0.30000405 -118.81194054 -0.00000231 -0.00000002 0.84D-08 0.92D-08 6 6 1.69 7 1.09132696 -0.30000307 -118.81193956 0.00000098 -0.00000000 0.44D-08 0.11D-08 6 1 1.98 Norm of t1 vector: 0.05371391 S-energy: -0.00052754 T1 diagnostic: 0.01129821 D1 diagnostic: 0.03250710 Norm of t2 vector: 0.29739163 P-energy: -0.29947553 Alpha-Beta: -0.20067096 Alpha-Alpha: -0.06901015 Beta-Beta: -0.02979442 Spin contamination 0.00164261 Memory could be reduced to 0.64 Mwords without degradation in triples RESULTS ======= Reference energy -118.511936492627 UCCSD singles energy -0.000527537697 UCCSD pair energy -0.299475529819 UCCSD correlation energy -0.300003067515 Triples (T) contribution -0.013117800871 Total correlation energy -0.313120868386 RHF-UCCSD energy -118.811939560142 RHF-UCCSD[T] energy -118.825226215015 RHF-UCCSD-T energy -118.824948275121 !RHF-UCCSD(T) energy -118.825057361013 Program statistics: Available memory in ccsd: 799999552 Min. memory needed in ccsd: 53201 Max. memory used in ccsd: 66662 Max. memory used in cckext: 94877 ( 7 integral passes) Max. memory used in cckint: 138082 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.92 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1420 1200 1210 1080 1700 1600 1650 T V ECP H0 H01 AOSYM OPER SMH MOLCAS 2 4 2.77 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL UCCSD(T) RHF INT CPU TIMES * 5.03 3.64 0.04 1.17 REAL TIME * 9.27 SEC DISK USED * 115.56 MB SF USED * 5.07 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** UCCSD(T)/cc-pVTZ-PP energy= -118.825057361013 UCCSD(T) RHF-SCF -118.82505736 -118.51193649 ********************************************************************************************************************************** Molpro calculation terminated Variable memory released