A Typical MOLPRO Output File
The very first thing MOLPRO does is echo the input file to the output file, and list the location of the working directory:
Primary working directories: /scr1/zipse
Secondary working directories: /scr1/zipse
CPU=P4 2799.235:2799.235 MHz
Using default tuning parameters for atlas_p4
mxmblk= 64 mxmbln= 64 ncache= 65536 mindgm= 27 mindgv=180 mindgc= 8 mindgl= 8 mindgr= 12 noblas=0 nroll=2 minvec=7
default implementation of scratch files=df
***,acet34b
memory,128,M
GEOMETRY
UNITS=ANGSTROM
C,0,0.1919268647,0.2072859957,-1.3789010049
C,0,0.0967723243,-0.0274582322,0.04410443
O,0,1.0336868467,-0.3455167,0.7638314734
O,0,-1.1693183348,0.142245749,0.5287556409
H,0,-1.1272934512,-0.0363554656,1.4815911115
H,0,1.1633382061,0.0952554144,-1.8527029152
H,0,-0.6831879848,0.4883010784,-1.9608056609
ENDG
BASIS=6-31+G*
int,cart;
{rhf;
wf,31,1,1;}
uccsd(t);
---
Variables initialized (517), CPU time= 0.02 sec
Commands initialized (293), CPU time= 0.02 sec, 434 directives.
Default parameters read. Elapsed time= 0.10 sec
Checking input...
Passed
Actual program output specific to a certain calculation starts with a statement of the program version, system software (here Linux), and the current date.
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2004
Version 2006.1 linked 28 Mar 2007 20:15:08
**********************************************************************************************************************************
LABEL * acet34b
Linux-2.4.20-8bigmem/moritz(i686) 32 bit version (pgf7.0-2/atlas) DATE: 3-Apr-07 TIME: 10:59:27
**********************************************************************************************************************************
Patch level: 48
**********************************************************************************************************************************
The program then assigns basis functions to all centers of the system:
Variable memory set to 128000000 words, buffer space 230000 words SETTING BASIS = 6-31+G* Using cartesian basis functions Library entry C S 6-31G selected for orbital group 1 Library entry C S 6-31++G selected for orbital group 1 Library entry C P 6-31G selected for orbital group 1 Library entry C P 6-31++G selected for orbital group 1 Library entry C D 6-31G* selected for orbital group 1 Library entry O S 6-31G selected for orbital group 2 Library entry O S 6-31++G selected for orbital group 2 Library entry O P 6-31G selected for orbital group 2 Library entry O P 6-31++G selected for orbital group 2 Library entry O D 6-31G* selected for orbital group 2 Library entry H S 6-31G selected for orbital group 3
Integral calculations are then performed by the subprogram "SEWARD". The output also includes details on the point group symmetry of the system (here only C1), and important program statistics such as the disk space used for the integrals. The example chosen here includes 82 basis functions listed as "NUMBER OF CONTRACTIONS".
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group C1
ATOMIC COORDINATES
NUCLEAR CHARGE: 31
NUMBER OF PRIMITIVE AOS: 140
NUMBER OF SYMMETRY AOS: 140
NUMBER OF CONTRACTIONS: 82 ( 82A )
NUMBER OF CORE ORBITALS: 4 ( 4A )
NUMBER OF VALENCE ORBITALS: 19 ( 19A )
NUCLEAR REPULSION ENERGY 112.99890383
Eigenvalues of metric
1 0.198E-03 0.246E-02 0.378E-02 0.497E-02 0.569E-02 0.768E-02 0.165E-01 0.181E-01
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
31.457 MB (compressed) written to integral file ( 55.2%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 5791906. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 5791906 RECORD LENGTH: 524288
Memory used in sort: 6.35 MW
SORT1 READ 7155537. AND WROTE 5703385. INTEGRALS IN 17 RECORDS. CPU TIME: 0.25 SEC, REAL TIME: 0.82 SEC
SORT2 READ 5703385. AND WROTE 5791906. INTEGRALS IN 120 RECORDS. CPU TIME: 0.95 SEC, REAL TIME: 1.37 SEC
FILE SIZES: FILE 1: 32.8 MBYTE, FILE 4: 71.3 MBYTE, TOTAL: 104.2 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 26.68 500 610 700 900 950 970 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 * 3.67 3.41
REAL TIME * 6.90 SEC
DISK USED * 104.55 MB
**********************************************************************************************************************************
The ROHF calculations are performed next. The system chosen here contains 16 alpha and 15 beta electrons. The converged Hartree-Fock energy is given as "!RHF STATE 1.1 ENERGY" and amounts here to -227.183664603044 au.
1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 16+ 15- SPACE SYMMETRY=1 SPIN SYMMETRY=Doublet
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: -0.30 (CLOSED) 0.00 (OPEN)
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -194.70341767 543.221484 0.240613 3.472391 -19.726538 0
2 0.000D+00 0.912D-01 -205.70977778 425.555381 4.160842 -5.239402 24.635861 0
3 0.262D+00 0.113D+00 -203.49884498 469.567681 -5.932069 6.656123 -30.565019 1
4 0.206D+00 0.119D+00 -170.54446032 391.384480 0.008425 -10.268499 57.518760 1
5 0.851D+00 0.185D+00 -222.21981001 385.088637 7.221321 -2.785134 7.416732 2
6 0.786D+00 0.629D-01 -226.20662925 392.385294 -3.378248 0.893476 -1.175755 3
7 0.172D+00 0.379D-01 -227.07494994 390.439048 -0.995882 0.422859 -1.240051 4
8 0.170D-01 0.105D-01 -227.16395707 388.857744 -0.789754 0.325040 -0.925686 5
9 0.895D-02 0.393D-02 -227.18166853 388.521339 -0.577071 0.230761 -0.638627 6
10 0.529D-02 0.909D-03 -227.18315485 388.434518 -0.548008 0.214802 -0.582173 7
11 0.214D-02 0.475D-03 -227.18358242 388.477289 -0.553403 0.215066 -0.577535 8
12 0.112D-02 0.167D-03 -227.18366046 388.474613 -0.560004 0.216155 -0.576154 9
13 0.492D-03 0.347D-04 -227.18366429 388.476238 -0.561316 0.216237 -0.575129 8
14 0.112D-03 0.121D-04 -227.18366458 388.475167 -0.560944 0.216048 -0.574490 7
15 0.429D-04 0.293D-05 -227.18366460 388.475359 -0.560949 0.216028 -0.574371 7
16 0.875D-05 0.103D-05 -227.18366460 388.475340 -0.560933 0.216019 -0.574340 0
Final alpha occupancy: 16
Final beta occupancy: 15
!RHF STATE 1.1 ENERGY -227.183664603044
Nuclear energy 112.99890383
One-electron energy -534.42023858
Two-electron energy 194.23767015
Virial quotient -1.00341724
!RHF STATE 1.1 DIPOLE MOMENT -0.56093299 0.21601898 -0.57433990
Dipole moment /Debye -1.42565606 0.54902952 -1.45973081
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 26.68 500 610 700 900 950 970 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 0.38 700 1000 2100
GEOM BASIS RHF
PROGRAMS * TOTAL RHF INT
CPU TIMES * 8.04 4.35 3.41
REAL TIME * 12.50 SEC
DISK USED * 104.55 MB
**********************************************************************************************************************************
After converging the SCF calculation, the next call goes to the coupled cluster program. The correlation energy calculations will by default be performed excluding the core electrons. The lowest four occupied MOs closely correspond to the 1s atomic orbitals of the four non-hydrogen atoms in the systems, representing the excluded core orbitals. The remaining 12 alpha and 11 beta electrons can be sorted into 11 "closed-shell orbitals" and one "active orbital". The remaining 66 empty (virtual) orbitals are listed here as "external orbitals". The "Reference energy" given in the RESULTS section corresponds to the Hartree-Fock energy (here: -227.183664603044 au), and the full CCSD(T) energy appears at the end of the RESULTS section as " !RHF-UCCSD(T) STATE 1.1 ENERGY" (here: -227.823127746564 au).
1PROGRAM * CCSD (Unrestricted open-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
CCSD(T) terms to be evaluated (factor= 1.000)
Number of core orbitals: 4 ( 4 )
Number of closed-shell orbitals: 11 ( 11 )
Number of active orbitals: 1 ( 1 )
Number of external orbitals: 66 ( 66 )
Number of N-1 electron functions: 23
Number of N-2 electron functions: 253
Number of singly external CSFs: 1541
Number of doubly external CSFs: 868923
Total number of CSFs: 870464
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Reference energy: -227.18366460
ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME
1 1.18610703 -0.59668400 -227.78034860 -0.59668400 -0.01856366 0.62D-02 0.34D-02 0 0 37.10
2 1.20317499 -0.61278299 -227.79644760 -0.01609900 -0.00244402 0.36D-03 0.79D-03 0 0 69.99
3 1.21073563 -0.61572605 -227.79939065 -0.00294305 -0.00061867 0.41D-03 0.11D-03 1 1 102.91
4 1.21609017 -0.61834439 -227.80200900 -0.00261835 -0.00018547 0.59D-04 0.61D-04 2 2 136.04
5 1.22089566 -0.61959553 -227.80326013 -0.00125114 -0.00002741 0.28D-04 0.35D-05 3 3 168.99
6 1.22223976 -0.61962594 -227.80329054 -0.00003040 -0.00000795 0.66D-05 0.14D-05 4 4 202.95
7 1.22320330 -0.61972035 -227.80338495 -0.00009441 -0.00000201 0.22D-05 0.24D-06 5 5 236.76
8 1.22357007 -0.61976542 -227.80343002 -0.00004507 -0.00000060 0.53D-06 0.85D-07 6 6 269.81
9 1.22370683 -0.61975615 -227.80342076 0.00000926 -0.00000017 0.17D-06 0.24D-07 6 1 302.31
10 1.22379428 -0.61977242 -227.80343702 -0.00001626 -0.00000004 0.28D-07 0.61D-08 6 2 334.54
11 1.22379863 -0.61976765 -227.80343225 0.00000477 -0.00000001 0.43D-08 0.11D-08 6 3 367.23
12 1.22381742 -0.61977046 -227.80343506 -0.00000281 0.00000000 0.11D-08 0.31D-09 6 4 401.26
13 1.22381206 -0.61976971 -227.80343431 0.00000075 0.00000000 0.31D-09 0.46D-10 6 5 434.86
14 1.22381519 -0.61976977 -227.80343438 -0.00000007 0.00000000 0.36D-10 0.15D-10 6 6 467.82
Norm of t1 vector: 0.02176747 S-energy: -0.00336448 T1 diagnostic: 0.01955591
D1 diagnostic: 0.05723234
Norm of t2 vector: 0.20204772 P-energy: -0.61640529
Alpha-Beta: -0.47480400
Alpha-Alpha: -0.07595277
Beta-Beta: -0.06564853
Singles amplitudes (print threshold = 0.500E-01):
I SYM. A A T(IA) [Beta-Beta]
7 1 1 0.06375451
7 1 10 0.06027863
Spin contamination 0.00298677
Memory could be reduced to 11.0 Mword without degradation in triples
RESULTS
=======
!RHF-UCCSD STATE 1.1 ENERGY -227.803434377048
!RHF-UCCSD[T] ENERGY -227.825418457874 (Triples contribution -0.02198408)
!RHF-UCCSD-T ENERGY -227.822413676528 (Triples contribution -0.01897930)
Reference energy -227.183664603044
Correlation energy -0.639463143520
RHF-UCCSD(T) triples contribution -0.019693369516
!RHF-UCCSD(T) STATE 1.1 ENERGY -227.823127746564
Program statistics:
Available memory in ccsd: 127999900
Min. memory needed in ccsd: 2603016
Max. memory used in ccsd: 3675620
Max. memory used in cckext: 3731069 (14 integral passes)
Max. memory used in cckint: 4680004 ( 1 integral passes)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 26.68 500 610 700 900 950 970 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 0.38 700 1000 2100
GEOM BASIS RHF
PROGRAMS * TOTAL UCCSD(T) RHF INT
CPU TIMES * 708.42 700.36 4.35 3.41
REAL TIME * 732.31 SEC
DISK USED * 308.61 MB
**********************************************************************************************************************************
At the end of the output file a list of all converged energy calculations is given:
UCCSD(T) RHF-SCF
-227.82312775 -227.18366460
**********************************************************************************************************************************