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MPP nodes nproc
leo 1
ga_uses_ma=false, calling ma_init with nominal heap.
GA-space will be limited to 8.0 MW (determined by -G option)
Primary working directories: /scratch/langner
Secondary working directories: /scratch/langner
CPU=
ia64 1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:15
00.000000:1500.000000:1500.000000:1500.000000:1500.000 MHz
MPP tuning parameters: Latency= 0 Microseconds, Broadcast speed= 0 MB/sec
default implementation of scratch files=df
***,h2o
r=1.85,theta=104 !set geometry parameters
geometry={nosym,
O; !z-matrix geometry input
H1,O,r;
H2,O,r,H1,theta}
hf !closed-shell scf
CCSD !Coupled-Cluster
Variables initialized (517), CPU time= 0.00 sec
Commands initialized (293), CPU time= 0.02 sec, 436 directives.
Default parameters read. Elapsed time= 0.08 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2004
Version 2006.1 linked 14 Jun 2007 10:29:35
**********************************************************************************************************************************
LABEL * h2o
Linux-2.6.5-7.283-sn2/leo(ia64) 64 bit mpp version (ifort9.1/scs_i8) DATE: 24-Jun-07 TIME: 13:44:40
**********************************************************************************************************************************
Installed patches: acml acml_mv arch_ia64_2 bccd_save bench_nocheck2 bench_verybig
blas0_cgemm bug1253 bug1292 bug1295 casvb_data citation
cleanup_files cpp_lmax cube cube_delta_oprd dma_nuclear dmp2fix2
find_print fix1184 fix1187-9 fix1191 fix1234 fix1237b
fix1239 fix1246 fix1249 fix1251 fix1255 fix1315
fix1326 fix1326a fix1327 fix1331 fix1348 fix1366
fix1369 fix1370 fix1371 fix1399 fix1408 fix766b
fujitsu_fflush ga_version get_occsym getoptlong grep_makerc h2_example
ia64tuning ibm_ldip ifort64 kallay_url2 latex2html lhf_hybrid
mac_g95 makerc_mkl mcfrozen2 mcscf_hessian mkl9 mpiexec
mpirunenv4 mppbench_nocheck mppx_fence mrcc_nofci nec_config optg_directives
ppc64_parse sapt_bugfix2 sapt_icpks subcitrdm_format sysinfoa testjob_report
tru64_1 tru64_parse2 uhf_conv xt3_gcc
**********************************************************************************************************************************
SETTING R = 1.85000000
SETTING THETA = 104.00000000
Variable memory set to 200000000 words, buffer space 230000 words
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, Order of principal axis = 2
Rotational constants: 273.1674379 777.0700161 421.2525091 GHz
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
(0.978977911) (0.978977911)
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%)
Node minimum: 0.262 MB, node maximum: 0.262 MB
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: 0.00 SEC, REAL TIME: 0.01 SEC
SORT2 READ 21643. AND WROTE 45150. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.03 SEC
Node minimum: 45150. Node maximum: 45150. integrals
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 2.13 500 610 700 900 950 970 1000 1100 1400 1410
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 960 1650 1300 1700
H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 0.17 0.06
REAL TIME * 0.28 SEC
DISK USED * 6.80 MB
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 5+ 5-
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. Occupancy: 5
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -75.98580216 77.592153 0.000000 0.000000 1.176792 0
2 0.000D+00 0.248D-01 -76.01571739 74.270418 0.000000 0.000000 0.760386 1
3 0.458D-01 0.133D-01 -76.02463512 75.627392 0.000000 0.000000 0.839309 2
4 0.154D-01 0.149D-02 -76.02486895 75.527730 0.000000 0.000000 0.825234 3
5 0.285D-02 0.417D-03 -76.02488924 75.540327 0.000000 0.000000 0.820979 4
6 0.934D-03 0.653D-04 -76.02488988 75.540225 0.000000 0.000000 0.820247 5
7 0.151D-03 0.923D-05 -76.02488990 75.540168 0.000000 0.000000 0.820120 6
8 0.258D-04 0.751D-06 -76.02488990 75.540155 0.000000 0.000000 0.820116 5
9 0.167D-05 0.103D-06 -76.02488990 75.540160 0.000000 0.000000 0.820116 0
Final occupancy: 5
!RHF STATE 1.1 ENERGY -76.024889896268
Nuclear energy 8.99162654
One-electron energy -122.78659651
Two-electron energy 37.77008007
Virial quotient -1.00152914
!RHF STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 0.82011605
Dipole moment /Debye 0.00000000 0.00000000 2.08439055
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 2.13 500 610 700 900 950 970 1000 1100 1400 1410
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 960 1650 1300 1700
H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER
2 3 0.28 700 1000 2100
GEOM BASIS RHF
PROGRAMS * TOTAL HF INT
CPU TIMES * 0.21 0.03 0.06
REAL TIME * 0.31 SEC
DISK USED * 6.93 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-10 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: 0.01 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: -0.20322920
MP2 total energy: -76.22811910
SCS-MP2 correlation energy: -0.19969520 (PS= 1.200000 PT= 0.333333)
SCS-MP2 total energy: -76.22458510
ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME
1 1.05402060 -0.20800564 -76.23289554 -0.00477644 -0.00354652 0.30D-03 0.72D-03 0 0 0.02
2 1.05664385 -0.21117249 -76.23606239 -0.00316685 -0.00036488 0.17D-04 0.99D-04 0 0 0.03
3 1.05767461 -0.21214566 -76.23703555 -0.00097317 -0.00006537 0.49D-05 0.18D-04 1 1 0.04
4 1.05846993 -0.21279849 -76.23768839 -0.00065283 -0.00000122 0.25D-06 0.29D-06 2 2 0.05
5 1.05851777 -0.21280163 -76.23769152 -0.00000313 -0.00000009 0.56D-07 0.11D-07 3 3 0.06
6 1.05852888 -0.21280511 -76.23769501 -0.00000349 -0.00000001 0.72D-08 0.24D-08 4 4 0.07
7 1.05853229 -0.21280557 -76.23769546 -0.00000045 0.00000000 0.65D-09 0.15D-09 5 5 0.08
8 1.05853326 -0.21280547 -76.23769536 0.00000010 0.00000000 0.74D-11 0.82D-11 6 6 0.08
Norm of t1 vector: 0.00062416 S-energy: 0.00000000 T1 diagnostic: 0.00624581
D1 diagnostic: 0.01202292
Norm of t2 vector: 0.05790910 P-energy: -0.21280547
Doubles amplitudes (print threshold = 0.500E-01):
I J SYM. A SYM. B A B T(IJ, AB)
4 4 1 1 6 6 -0.05147503
RESULTS
=======
CCSD singlet pair energy -0.144835357267
CCSD triplet pair energy -0.067970110563
Reference energy -76.024889896268
Correlation energy -0.212805467086
!CCSD STATE 1.1 ENERGY -76.237695363354
Program statistics:
Available memory in ccsd: 199999852
Min. memory needed in ccsd: 17080
Max. memory used in ccsd: 18366
Max. memory used in cckext: 48652 ( 8 integral passes)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2.33 500 610 700 900 950 970 1000 1100 1400 1410
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 960 1650 1300 1700 1380
H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER JKOP
2 3 0.28 700 1000 2100
GEOM BASIS RHF
PROGRAMS * TOTAL CCSD HF INT
CPU TIMES * 0.32 0.11 0.03 0.06
REAL TIME * 0.44 SEC
DISK USED * 7.85 MB
**********************************************************************************************************************************
CCSD HF-SCF
-76.23769536 -76.02488990
**********************************************************************************************************************************
Variable memory released
|
