Primary working directories : /scratch/kipeters Secondary working directories : /scratch/kipeters Wavefunction directory : /home/kipeters/wfu/ Main file repository : /scratch/kipeters/ SHA1 : 53135f9cfd35d7d78025d865d47ca06b1f910919 NAME : 2015.1.53135f9 ARCHNAME : linux/x86_64 FC : /share/apps/intel/composer_xe_2013_sp1.0.080/bin/intel64/ifort BLASLIB : -L/share/apps/intel/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core id : kirk Nodes nprocs compute-0-7.local 2 Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf ***,test memory,100,m basis=vdz geom={ C O 1 r} r=1.60 angstrom hf ccsd(t) bccd(t) Variables initialized (889), CPU time= 0.01 sec Commands initialized (702), CPU time= 0.01 sec, 572 directives. Default parameters read. Elapsed time= 0.17 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2015.1 linked Sep 30 2016 15:48:33 ********************************************************************************************************************************** LABEL * test 64 bit mpp version DATE: 05-Jan-17 TIME: 08:42:18 ********************************************************************************************************************************** SHA1: 53135f9cfd35d7d78025d865d47ca06b1f910919 ********************************************************************************************************************************** Variable memory set to 100000000 words, buffer space 230000 words SETTING BASIS = VDZ SETTING R = 1.60000000 ANGSTROM Recomputing integrals since basis changed Using spherical harmonics Library entry C S cc-pVDZ selected for orbital group 1 Library entry C P cc-pVDZ selected for orbital group 1 Library entry C D cc-pVDZ selected for orbital group 1 Library entry O S cc-pVDZ selected for orbital group 2 Library entry O P cc-pVDZ selected for orbital group 2 Library entry O D cc-pVDZ selected for orbital group 2 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: Linear Symmetry elements: X,Y Rotational constants: 28.7748900 28.7748900 0.0000000 GHz (calculated with average atomic masses) Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 -1.727043336 2 O 8.00 0.000000000 0.000000000 1.296518464 Bond lengths in Bohr (Angstrom) 1-2 3.023561799 ( 1.600000000) NUCLEAR CHARGE: 14 NUMBER OF PRIMITIVE AOS: 54 NUMBER OF SYMMETRY AOS: 52 NUMBER OF CONTRACTIONS: 28 ( 14A1 + 6B1 + 6B2 + 2A2 ) NUMBER OF CORE ORBITALS: 2 ( 2A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 8 ( 4A1 + 2B1 + 2B2 + 0A2 ) NUCLEAR REPULSION ENERGY 15.87531633 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 2 1 1 1 1 1 1 2 Eigenvalues of metric 1 0.189E-01 0.440E-01 0.147E+00 0.152E+00 0.365E+00 0.955E+00 0.975E+00 0.100E+01 2 0.155E+00 0.196E+00 0.780E+00 0.110E+01 0.141E+01 0.236E+01 3 0.155E+00 0.196E+00 0.780E+00 0.110E+01 0.141E+01 0.236E+01 4 0.975E+00 0.103E+01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 0.524 MB (compressed) written to integral file (100.0%) Node minimum: 0.262 MB, node maximum: 0.262 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 11861. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 11861 RECORD LENGTH: 524288 Memory used in sort: 0.57 MW SORT1 READ 32016. AND WROTE 10047. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC SORT2 READ 21069. AND WROTE 24933. INTEGRALS IN 2 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC Node minimum: 11861. Node maximum: 13072. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 19.08 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.36 0.24 REAL TIME * 3.75 SEC DISK USED * 8.53 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 7+ 7- CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 6 2 2 0 Molecular orbital dump at record 2100.2 Initial occupancy: 5 1 1 0 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -112.32934646 115.883086 0.00000 0.00000 -2.63916 0 start 2 0.000D+00 0.523D-01 -111.80250812 108.508147 0.00000 0.00000 3.02179 1 diag 3 0.202D+00 0.121D+00 -112.49319506 113.657432 0.00000 0.00000 -0.94184 2 diag 4 0.121D+00 0.313D-02 -112.49468567 113.763861 0.00000 0.00000 -0.98552 3 diag 5 0.898D-02 0.163D-02 -112.49534036 113.811690 0.00000 0.00000 -0.99915 4 diag 6 0.533D-02 0.122D-02 -112.49582401 113.816960 0.00000 0.00000 -0.99107 5 diag 7 0.706D-02 0.376D-03 -112.49587964 113.830037 0.00000 0.00000 -0.98679 6 diag 8 0.302D-02 0.774D-04 -112.49588064 113.831750 0.00000 0.00000 -0.98790 7 diag 9 0.371D-03 0.113D-04 -112.49588066 113.832587 0.00000 0.00000 -0.98806 8 diag 10 0.501D-04 0.296D-05 -112.49588066 113.832464 0.00000 0.00000 -0.98801 9 orth 11 0.911D-05 0.187D-06 -112.49588066 113.832489 0.00000 0.00000 -0.98802 0 orth Final occupancy: 5 1 1 0 !RHF STATE 1.1 Energy -112.495880656266 Nuclear energy 15.87531633 One-electron energy -185.28744165 Two-electron energy 56.91624467 Virial quotient -1.00887610 !RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.98802241 Dipole moment /Debye 0.00000000 0.00000000 -2.51113799 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 -20.644559 -11.514802 -1.273245 -0.797756 -0.520507 0.235585 0.611854 1.2 2.2 3.2 -0.488303 0.009712 0.649160 1.3 2.3 3.3 -0.488303 0.009712 0.649160 1.4 2.4 1.314695 2.959891 HOMO 1.2 -0.488303 = -13.2874eV LUMO 2.2 0.009712 = 0.2643eV LUMO-HOMO 0.498015 = 13.5517eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 19.08 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 4 2.76 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL HF INT CPU TIMES * 0.38 0.02 0.24 REAL TIME * 3.81 SEC DISK USED * 52.32 MB SF USED * 0.00 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * CCSD (Closed-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: 2 ( 2 0 0 0 ) Number of closed-shell orbitals: 5 ( 3 1 1 0 ) Number of external orbitals: 21 ( 9 5 5 2 ) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 5 Number of N-2 electron functions: 15 Number of singly external CSFs: 37 Number of doubly external CSFs: 1541 Total number of CSFs: 1579 Length of J-op integral file: 0.00 MB Length of K-op integral file: 0.02 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 0.31 Mwords without degradation in triples Integral transformation finished. Total CPU: 0.00 sec, npass= 1 Memory used: 0.08 MW Reference energy: -112.49588066 MP2 singlet pair energy: -0.21584394 MP2 triplet pair energy: -0.15169113 MP2 correlation energy: -0.36753507 MP2 total energy: -112.86341573 SCS-MP2 correlation energy: -0.35339832 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -112.84927898 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT 1 1.16476146 -0.37888765 -112.87476830 -0.01135258 0.06044654 0.53D-01 0.20D-01 1 1 0.00 0.01 2 1.18613269 -0.35614901 -112.85202966 0.02273864 -0.03318852 0.35D-02 0.18D-02 2 2 0.00 0.01 3 1.22954562 -0.35997138 -112.85585203 -0.00382237 -0.00733933 0.25D-02 0.32D-03 3 3 0.00 0.01 4 1.26446174 -0.35794198 -112.85382264 0.00202940 -0.00532040 0.44D-03 0.10D-03 4 4 0.00 0.01 5 1.29500281 -0.35711544 -112.85299609 0.00082654 -0.00350620 0.15D-04 0.13D-04 5 5 0.00 0.01 6 1.30189069 -0.35681437 -112.85269502 0.00030107 -0.00010769 0.18D-05 0.19D-05 6 6 0.00 0.01 7 1.30320291 -0.35668988 -112.85257054 0.00012448 -0.00018990 0.14D-06 0.35D-06 6 2 0.00 0.01 8 1.30327146 -0.35671293 -112.85259358 -0.00002305 0.00003884 0.13D-07 0.35D-07 6 1 0.00 0.01 9 1.30331642 -0.35669942 -112.85258008 0.00001351 0.00001334 0.32D-08 0.42D-08 6 3 0.00 0.01 10 1.30339218 -0.35669058 -112.85257123 0.00000884 -0.00000974 0.38D-09 0.64D-09 6 4 0.00 0.01 11 1.30337337 -0.35669398 -112.85257464 -0.00000341 0.00000504 0.51D-10 0.62D-10 6 2 0.00 0.01 12 1.30337581 -0.35669366 -112.85257432 0.00000032 -0.00000011 0.39D-11 0.52D-11 6 5 0.00 0.01 13 1.30337678 -0.35669368 -112.85257434 -0.00000002 -0.00000022 0.96D-12 0.73D-12 6 6 0.00 0.01 Norm of t1 vector: 0.35225349 S-energy: -0.00000036 T1 diagnostic: 0.07876628 D1 diagnostic: 0.16671056 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) 3 1 1 0.06862503 4 2 1 0.16228267 5 3 1 0.16228267 Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) 2 2 2 2 1 1 -0.06324401 2 2 3 3 1 1 -0.06324401 3 3 1 1 1 1 -0.07478230 4 4 2 2 1 1 -0.12817246 5 5 3 3 1 1 -0.12817246 4 3 2 1 1 1 0.06124002 5 3 3 1 1 1 0.06124002 5 4 3 2 1 1 -0.08021522 Total CPU time for triples: 0.01 sec RESULTS ======= Reference energy -112.495880656266 CCSD singlet pair energy -0.242218103749 CCSD triplet pair energy -0.114475225598 CCSD correlation energy -0.356693684572 Triples (T) contribution -0.033263933521 Total correlation energy -0.389957618093 CCSD total energy -112.852574340838 CCSD[T] energy -112.908416689770 CCSD-T energy -112.881439305744 !CCSD(T) total energy -112.885838274358 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Triples 0.01 0.00 0.01 0.01 Program statistics: Available memory in ccsd: 99999800 Min. memory needed in ccsd: 8992 Max. memory used in ccsd: 9570 Max. memory used in cckext: 43837 (13 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.18 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 4 2.76 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL CCSD(T) HF INT CPU TIMES * 0.42 0.04 0.02 0.24 REAL TIME * 4.77 SEC DISK USED * 52.59 MB SF USED * 0.30 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * BCCD (Closed-shell Brueckner 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 BCCD(T) terms to be evaluated (factor= 0.000) Number of core orbitals: 2 ( 2 0 0 0 ) Number of closed-shell orbitals: 5 ( 3 1 1 0 ) Number of external orbitals: 21 ( 9 5 5 2 ) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 5 Number of N-2 electron functions: 15 Number of singly external CSFs: 37 Number of doubly external CSFs: 1541 Total number of CSFs: 1579 Brueckner orbitals will be computed Length of J-op integral file: 0.00 MB Length of K-op integral file: 0.02 MB Memory could be reduced to 0.31 Mwords without degradation in triples Coulomb and exchange operators available. No transformation done. 3-external integrals restored Reference energy: -112.49588066 MP2 singles energy: -0.00000000 MP2 singlet pair energy: -0.21584394 MP2 triplet pair energy: -0.15169113 MP2 correlation energy: -0.36753507 MP2 total energy: -112.86341573 SCS-MP2 correlation energy: -0.35339832 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -112.84927898 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT 1 1.17007654 -0.37888765 -112.87476830 -0.01135258 0.05453175 0.53D-01 0.20D-01 1 1 0.00 0.01 2 1.14426625 -0.39707480 -112.84875890 -0.01818715 -0.05216564 0.26D-01 0.64D-02 2 2 0.00 0.01 3 1.15220497 -0.36589827 -112.84762985 0.03117653 0.00292213 0.28D-02 0.57D-03 3 3 0.01 0.01 4 1.16380304 -0.36916249 -112.84614299 -0.00326422 -0.00927961 0.10D-02 0.21D-03 4 4 0.01 0.01 5 1.16681186 -0.37735668 -112.84424373 -0.00819419 -0.00702516 0.86D-04 0.73D-04 5 5 0.01 0.01 6 1.16752704 -0.37880465 -112.84468600 -0.00144797 -0.00066378 0.19D-04 0.74D-05 6 6 0.01 0.01 7 1.16735570 -0.37969351 -112.84435765 -0.00088886 -0.00049503 0.12D-05 0.10D-05 6 1 0.02 0.01 8 1.16734166 -0.37982009 -112.84427525 -0.00012658 -0.00014989 0.11D-06 0.17D-06 6 4 0.02 0.01 9 1.16728721 -0.37987163 -112.84423633 -0.00005153 -0.00000279 0.19D-08 0.18D-07 6 3 0.03 0.01 10 1.16729450 -0.37986387 -112.84423798 0.00000775 -0.00000002 0.81D-09 0.17D-08 6 2 0.03 0.01 11 1.16729609 -0.37986739 -112.84423705 -0.00000352 -0.00000250 0.64D-10 0.21D-09 6 5 0.04 0.01 12 1.16729878 -0.37986843 -112.84423663 -0.00000104 -0.00000314 0.11D-10 0.28D-10 6 4 0.04 0.01 13 1.16729864 -0.37986850 -112.84423660 -0.00000006 0.00000023 0.58D-12 0.12D-11 6 6 0.05 0.01 14 1.16729859 -0.37986847 -112.84423656 0.00000002 0.00000002 0.27D-12 0.14D-12 6 1 0.05 0.01 Norm of t1 vector: 0.00000029 S-energy: -0.00000000 T1 diagnostic: 0.00000007 Orbital rotation generators (print threshold = 0.500E-01): I SYM. A A T(IA) 3 1 1 0.08857016 4 2 1 0.12619864 5 3 1 0.12619864 Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) 2 2 2 2 1 1 -0.06199404 2 2 3 3 1 1 -0.06199404 3 3 1 1 1 1 -0.07003633 4 4 2 2 1 1 -0.12399205 5 5 3 3 1 1 -0.12399205 4 3 2 1 1 1 0.05205011 5 3 3 1 1 1 0.05205011 5 4 3 2 1 1 -0.07356524 Largest off-diagonal element in interal block of Fock matrix: 0.46D-01 Largest off-diagonal element in external block of Fock matrix: 0.44D-01 Block diagonalizing Fock operator Total CPU time for triples: 0.00 sec RESULTS ======= Reference energy -112.464368091373 BCCD singlet pair energy -0.263037788881 BCCD triplet pair energy -0.116830684676 BCCD correlation energy -0.379868473556 Triples (T) contribution -0.037680977801 Total correlation energy -0.417549451358 BCCD total energy -112.844236564930 BCCD[T] energy -112.881917542731 !BCCD(T) total energy -112.881917542731 Approximate expectation values using Brueckner orbitals !BCCD(ref) STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.24181816 Dipole moment /Debye 0.00000000 0.00000000 -0.61460020 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 0.03 0.01 0.04 0.05 CCSD iterations 0.03 0.03 0.06 0.09 Program statistics: Available memory in ccsd: 99999800 Min. memory needed in ccsd: 8992 Max. memory used in ccsd: 9570 Max. memory used in cckext: 45011 (14 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.18 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 4 2.76 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL BCCD(T) CCSD(T) HF INT CPU TIMES * 0.50 0.08 0.04 0.02 0.24 REAL TIME * 4.94 SEC DISK USED * 52.59 MB SF USED * 0.30 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** BCCD(T)/cc-pVDZ energy= -112.881917542731 BCCD(T) CCSD(T) HF-SCF -112.88191754 -112.88583827 -112.49588066 ********************************************************************************************************************************** Molpro calculation terminated Variable memory released