Running MOLPRO quantum chemistry package

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***,Ar
geometry={Ar}
basis=aug-cc-pVDZ
HF                                                                              !closed-shell scf
orbprint,1

*** PROGRAM SYSTEM MOLPRO *** Copyright, University of Birmingham, 1997 Version 2000.1 linked 16 Oct 2001 10:58:22 ********************************************************************************************************************************** LABEL * AR IRIX64-6.5/sgi12(IP30) 32 bit Version DATE: 17-Nov-03 TIME: 15:53:15 ********************************************************************************************************************************** Installed patches: alphaconf2 alphalinux1 aug_cc_pvtz basisinput bccd casvb1 cc_libmol ccsdt2 cicon-fix citation citrdm citrdm_alpha2 configure cray cray2 crayf902 craysv1 decfci dft_opt doc3 dtraffix expec2 fciopt fix631g3 fujitsu fujitsuf90 fujitsunew2 fujitsuvec getmachine1 hfopen ibm_license ibmconfg1 ibmconfg2 intface libmolc2 licence_dec3 licenser-dec2 linuxeom1 masses4 mckinley mudet mxs nrstrc nufcpu openmp optconical parse3 primepower2 procedures2 rhffreq1 sgiconf1 srcmakepath1 table tripudec ********************************************************************************************************************************** SETTING BASIS = AUG-CC-PVDZ Variable memory set to 69910528 words, buffer space 158000 words Using spherical harmonics Library entry Ar S aug-cc-pVDZ selected for orbital group 1 Library entry Ar P aug-cc-pVDZ selected for orbital group 1 Library entry Ar D aug-cc-pVDZ 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 AR 18.00 0.000000000 0.000000000 0.000000000 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 52 NUMBER OF SYMMETRY AOS: 50 NUMBER OF CONTRACTIONS: 27 ( 9Ag + 4B3u + 4B2u + 2B1g + 4B1u + 2B2g + 2B3g + 0Au ) NUMBER OF CORE ORBITALS: 5 ( 2Ag + 1B3u + 1B2u + 0B1g + 1B1u + 0B2g + 0B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 4 ( 1Ag + 1B3u + 1B2u + 0B1g + 1B1u + 0B2g + 0B3g + 0Au ) NUCLEAR REPULSION ENERGY 0.00000000 PRIMITIVE AO INTEGRALS NEGLECTED IF EXPONENTIAL FACTOR BELOW 10**(-14) CONTRACTED AO AND SO INTEGRALS NEGLECTED IF VALUE BELOW 10**(-12) EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 2 3 2 3 Eigenvalues of metric 1 0.192E-01 0.363E+00 0.409E+00 0.409E+00 0.100E+01 0.101E+01 0.159E+01 0.159E+01 2 0.103E+00 0.609E+00 0.100E+01 0.229E+01 3 0.103E+00 0.609E+00 0.100E+01 0.229E+01 4 0.409E+00 0.159E+01 5 0.103E+00 0.609E+00 0.100E+01 0.229E+01 6 0.409E+00 0.159E+01 7 0.409E+00 0.159E+01 Time for two-electron integrals: 0.09 SEC 9101 INTEGRALS WRITTEN OUT IN 3 RECORDS ON RECORD 1290 OF FILE 1 NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 11658 BUFFER LENGTH: 12288 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 11658 RECORD LENGTH: 65536 Memory used in sort: 0.09 MW SORT1 READ 9101 AND WROTE 10448 INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC SORT2 READ 10448 AND WROTE 11658 INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.00 SEC FILE SIZES: FILE 1: 1.1 MBYTE, FILE 4: 0.5 MBYTE, TOTAL: 1.6 MBYTE 0.098 MB written to integral file OPERATOR DM FOR CENTRE 0 COORDINATES: 0.000000 0.000000 0.000000 FACTOR: 0.100000E+01 OPERATOR LX FOR CENTRE 0 COORDINATES: 0.000000 0.000000 0.000000 FACTOR: 0.100000E+01 OPERATOR LXLX FOR CENTRE 0 COORDINATES: 0.000000 0.000000 0.000000 FACTOR: 0.100000E+01 OPERATOR LY FOR CENTRE 0 COORDINATES: 0.000000 0.000000 0.000000 FACTOR: 0.100000E+01 OPERATOR LYLY FOR CENTRE 0 COORDINATES: 0.000000 0.000000 0.000000 FACTOR: 0.100000E+01 OPERATOR LZ FOR CENTRE 0 COORDINATES: 0.000000 0.000000 0.000000 FACTOR: 0.100000E+01 OPERATOR LZLZ FOR CENTRE 0 COORDINATES: 0.000000 0.000000 0.000000 FACTOR: 0.100000E+01 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 16 1.11 500 600 700 900 950 1000 1100 1400 1410 1200 VAR BASINP GEOM SYMINP ZMAT BASIS S T V H0 1210 1080 1600 1650 1300 1700 H01 AOSYM SMH MOLCAS ERIS OPER PROGRAMS * INT CPU TIMES * 0.26 REAL TIME * 0 MIN, 0.42 SEC CPU TIME * 0 MIN, 0.27 SEC I/O TIME * 0 MIN, 2.10 SEC DISK USED * 1.64 MB **********************************************************************************************************************************
PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 9+ 9- 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: 3 2 2 0 2 0 0 0 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -526.80091685 402.814100 0.000000 0.000000 0.000000 0 2 0.000D+00 0.101D-02 -526.80096931 402.797576 0.000000 0.000000 0.000000 1 3 0.248D-02 0.232D-03 -526.80097240 402.788494 0.000000 0.000000 0.000000 2 4 0.728D-03 0.959D-05 -526.80097240 402.789429 0.000000 0.000000 0.000000 3 5 0.305D-04 0.173D-05 -526.80097240 402.789249 0.000000 0.000000 0.000000 4 6 0.374D-05 0.180D-06 -526.80097240 402.789264 0.000000 0.000000 0.000000 0 Final occupancy: 3 2 2 0 2 0 0 !RHF STATE 1.1 ENERGY -526.80097240 Nuclear energy 0.00000000 One-electron energy -728.19560427 Two-electron energy 201.39463187 Virial quotient -0.99999219 !RHF STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 ELECTRON ORBITALS ================= Orb Occ Energy Couls-En Coefficients 1 1s 1 1s 1 1s 1 1s 1 1s 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1.1 2 -118.6106 -280.4839 1.000014 0.000101 0.000223 -0.000381 0.000187 0.000000 0.000000 0.000000 0.000000 2.1 2 -12.3228 -51.2141 0.000279 1.001933 0.004309 -0.007422 0.003725 0.000000 0.000000 0.000000 0.000000 3.1 2 -1.2789 -14.7899 0.000790 0.005416 1.011349 -0.022125 0.013278 0.000000 0.000000 0.000000 0.000000 4.1 0 0.1620 -4.7942 0.020531 0.127640 -0.056605 -1.086080 1.587003 0.000000 0.000000 0.000000 0.000000 1 2px 1 2px 1 2px 1 2px 1.2 2 -9.5714 -47.7309 0.999950 -0.000302 0.000746 -0.000771 2.2 2 -0.5923 -12.3734 0.000850 1.003799 -0.014619 0.020544 3.2 0 0.1498 -3.6675 0.006973 -0.206667 -0.364145 1.209086 1 2py 1 2py 1 2py 1 2py 1.3 2 -9.5714 -47.7309 0.999950 -0.000302 0.000746 -0.000771 2.3 2 -0.5923 -12.3734 0.000850 1.003799 -0.014619 0.020544 3.3 0 0.1498 -3.6675 0.006973 -0.206667 -0.364145 1.209086 1 3d2- 1 3d2- 1.4 0 0.5414 -6.6839 0.156948 0.899139 1 2pz 1 2pz 1 2pz 1 2pz 1.5 2 -9.5714 -47.7309 0.999950 -0.000302 0.000746 -0.000771 2.5 2 -0.5923 -12.3734 0.000850 1.003799 -0.014619 0.020544 3.5 0 0.1498 -3.6675 0.006973 -0.206667 -0.364145 1.209086 1 3d1+ 1 3d1+ 1.6 0 0.5414 -6.6839 0.156948 0.899139 1 3d1- 1 3d1- 1.7 0 0.5414 -6.6839 0.156948 0.899139 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 16 1.11 500 600 700 900 950 1000 1100 1400 1410 1200 VAR BASINP GEOM SYMINP ZMAT BASIS S T V H0 1210 1080 1600 1650 1300 1700 H01 AOSYM SMH MOLCAS ERIS OPER 2 5 0.29 500 600 700 1000 2100 BASINP GEOM BASIS RHF PROGRAMS * HF-SCF INT CPU TIMES * 0.00 0.26 REAL TIME * 0 MIN, 0.47 SEC CPU TIME * 0 MIN, 0.28 SEC I/O TIME * 0 MIN,14.53 SEC DISK USED * 1.64 MB ********************************************************************************************************************************** HF-SCF -526.80097240 ********************************************************************************************************************************** Variable memory released

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