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Primary working directories : /lustre/scratch/tmp/pbs.6225461.nova
Secondary working directories : /lustre/scratch/tmp/pbs.6225461.nova
Wavefunction directory : /home/langner/wfu/
Main file repository : /lustre/scratch/tmp/pbs.6225461.nova/
SHA1 : c18f7d37f9f045f75d4f3096db241dde02ddca0a
ARCHNAME : Linux/x86_64
FC : /usr/local/intel/13.1-5/composer_xe_2013.5.192/bin/intel64/ifort
FCVERSION : 13.1.3
BLASLIB : -L/usr/local/intel/13.1-5/composer_xe_2013.5.192/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
id : dmwwroc
Nodes nprocs
wn448 1
Using customized tuning parameters: mindgm=20; mindgv=20; mindgc=6; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
***,h2o
r=1.85,theta=104 !set geometry parameters
symmetry,nosym
geometry={O; !z-matrix geometry input
H1,O,r;
H2,O,r,H1,theta}
hf !closed-shell scf
CCSD !Coupled-Cluster
Variables initialized (774), CPU time= 0.00 sec
Commands initialized (547), CPU time= 0.01 sec, 516 directives.
Default parameters read. Elapsed time= 0.15 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2008
Version 2012.1 linked 19 Sep 2013 14:11:18
**********************************************************************************************************************************
LABEL * h2o
Linux-2.6.18-348.3.1.el5/wn448(x86_64) 64 bit serial version DATE: 20-Feb-14 TIME: 22:22:18
**********************************************************************************************************************************
SHA1: c18f7d37f9f045f75d4f3096db241dde02ddca0a
**********************************************************************************************************************************
SETTING R = 1.85000000
SETTING THETA = 104.00000000
Variable memory set to 8000000 words, buffer space 230000 words
ZSYMEL=NOSYM
Recomputing integrals since basis changed
Using spherical harmonics
Library entry O S cc-pVDZ selected for orbital group 1
Library entry O P cc-pVDZ selected for orbital group 1
Library entry O D cc-pVDZ selected for orbital group 1
Library entry H S cc-pVDZ selected for orbital group 2
Library entry H P cc-pVDZ selected for orbital group 2
1PROGRAM * 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: Asymmetric top
Rotational constants: 273.1674388 777.0700186 421.2525104 GHz (calculated with average atomic masses)
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 O 8.00 0.000000000 0.000000000 -0.127449274
2 H1 1.00 0.000000000 1.457819894 1.011524455
3 H2 1.00 0.000000000 -1.457819894 1.011524455
Bond lengths in Bohr (Angstrom)
1-2 1.850000000 1-3 1.850000000
( 0.978977837) ( 0.978977837)
Bond angles
2-1-3 104.00000000
NUCLEAR CHARGE: 10
NUMBER OF PRIMITIVE AOS: 41
NUMBER OF SYMMETRY AOS: 40
NUMBER OF CONTRACTIONS: 24 ( 24A )
NUMBER OF CORE ORBITALS: 1 ( 1A )
NUMBER OF VALENCE ORBITALS: 6 ( 6A )
NUCLEAR REPULSION ENERGY 8.99162654
EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1
Eigenvalues of metric
1 0.180E-01 0.474E-01 0.535E-01 0.100E+00 0.163E+00 0.176E+00 0.183E+00 0.224E+00
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 ( 77.4%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 45150. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 45150 RECORD LENGTH: 524288
Memory used in sort: 0.60 MW
SORT1 READ 59680. AND WROTE 21643. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC
SORT2 READ 21643. AND WROTE 45150. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.02 SEC
FILE SIZES: FILE 1: 7.8 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 12.0 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 7.69 500 610 700 900 950 970 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 * 0.14 0.05
REAL TIME * 3.87 SEC
DISK USED * 12.31 MB
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 5+ 5- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet
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: 5
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB.
1 0.000D+00 0.000D+00 -75.98489162 77.641371 0.00000 0.00000 1.17879 0 start
2 0.000D+00 0.223D-01 -76.01535790 74.243294 -0.00000 -0.00000 0.75877 1 diag
3 0.464D-01 0.120D-01 -76.02463622 75.624937 -0.00000 -0.00000 0.83922 2 diag
4 0.157D-01 0.132D-02 -76.02486900 75.527940 -0.00000 -0.00000 0.82525 3 diag
5 0.285D-02 0.370D-03 -76.02488924 75.540341 -0.00000 -0.00000 0.82098 4 diag
6 0.933D-03 0.579D-04 -76.02488988 75.540224 -0.00000 -0.00000 0.82025 5 diag
7 0.150D-03 0.818D-05 -76.02488990 75.540168 -0.00000 0.00000 0.82012 6 diag
8 0.258D-04 0.668D-06 -76.02488990 75.540160 -0.00000 -0.00000 0.82012 7 diag
9 0.180D-05 0.789D-07 -76.02488990 75.540157 0.00000 -0.00000 0.82012 0 orth
Final occupancy: 5
!RHF STATE 1.1 Energy -76.024889896268
Nuclear energy 8.99162654
One-electron energy -122.78659484
Two-electron energy 37.77007840
Virial quotient -1.00152916
!RHF STATE 1.1 Dipole moment 0.00000000 -0.00000000 0.82011576
Dipole moment /Debye 0.00000000 -0.00000000 2.08438982
Orbital energies:
1.1 2.1 3.1 4.1 5.1 6.1 7.1
-20.554518 -1.326350 -0.686895 -0.563601 -0.491854 0.181733 0.252984
HOMO 5.1 -0.491854 = -13.3840eV
LUMO 6.1 0.181733 = 4.9452eV
LUMO-HOMO 0.673587 = 18.3292eV
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 7.69 500 610 700 900 950 970 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 0.31 700 1000 520 2100
GEOM BASIS MCVARS RHF
PROGRAMS * TOTAL HF INT
CPU TIMES * 0.16 0.02 0.05
REAL TIME * 4.09 SEC
DISK USED * 12.31 MB
**********************************************************************************************************************************
Reading current basis input from record 610.1
1PROGRAM * 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
Number of core orbitals: 1 ( 1 )
Number of closed-shell orbitals: 4 ( 4 )
Number of external orbitals: 19 ( 19 )
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Number of N-1 electron functions: 4
Number of N-2 electron functions: 10
Number of singly external CSFs: 76
Number of doubly external CSFs: 2926
Total number of CSFs: 3003
Length of J-op integral file: 0.00 MB
Length of K-op integral file: 0.07 MB
Length of 3-ext integral record: 0.00 MB
Integral transformation finished. Total CPU: 0.00 sec, npass= 1 Memory used: 0.12 MW
Reference energy: -76.02488990
MP2 singlet pair energy: -0.12676409
MP2 triplet pair energy: -0.07646511
MP2 correlation energy: -0.20322919
MP2 total energy: -76.22811909
SCS-MP2 correlation energy: -0.19969519 (PS= 1.200000 PT= 0.333333)
SCS-MP2 total energy: -76.22458509
ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME
1 1.05402060 -0.21173380 -76.23662369 -0.00850460 -0.00477645 0.30D-03 0.72D-03 1 1 0.01
2 1.05739810 -0.21272130 -76.23761120 -0.00098751 -0.00402894 0.59D-05 0.64D-04 2 2 0.01
3 1.05827811 -0.21280358 -76.23769348 -0.00008228 -0.00064558 0.23D-05 0.26D-05 3 3 0.02
4 1.05848282 -0.21280732 -76.23769722 -0.00000374 -0.00010770 0.16D-06 0.16D-06 4 4 0.02
5 1.05852328 -0.21280574 -76.23769563 0.00000159 -0.00001767 0.44D-07 0.96D-08 5 5 0.03
6 1.05852954 -0.21280566 -76.23769556 0.00000007 0.00000033 0.53D-08 0.11D-08 6 6 0.03
7 1.05853282 -0.21280559 -76.23769549 0.00000007 -0.00000032 0.19D-09 0.89D-10 6 1 0.04
Norm of t1 vector: 0.02497563 S-energy: -0.00000010 T1 diagnostic: 0.00624391
D1 diagnostic: 0.01201467
Doubles amplitudes (print threshold = 0.500E-01):
I J SYM. A SYM. B A B T(IJ, AB)
4 4 1 1 6 6 -0.05147484
RESULTS
=======
Reference energy -76.024889896268
CCSD singlet pair energy -0.144835900505
CCSD triplet pair energy -0.067969589059
CCSD correlation energy -0.212805593281
!CCSD total energy -76.237695489549
Timing summary (sec):
STEP CPU(USER) SYS CPU(TOT) WALL
CCSD iterations 0.04 0.01 0.05 0.14
Program statistics:
Available memory in ccsd: 7999836
Min. memory needed in ccsd: 17202
Max. memory used in ccsd: 18488
Max. memory used in cckext: 48698 ( 7 integral passes)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 7.89 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 4 0.31 700 1000 520 2100
GEOM BASIS MCVARS RHF
PROGRAMS * TOTAL CCSD HF INT
CPU TIMES * 0.23 0.06 0.02 0.05
REAL TIME * 44.52 SEC
DISK USED * 12.31 MB
**********************************************************************************************************************************
CCSD HF-SCF
-76.23769549 -76.02488990
**********************************************************************************************************************************
Variable memory released
|
