Running MOLPRO quantum chemistry package

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***,BH
r=1.2332188 ang
geometry={B;                                                                    !z-matrix geometry input
          H,B,r}
basis=aug-cc-pVQZ
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 * BH IRIX64-6.5/sgi12(IP30) 32 bit Version DATE: 17-Nov-03 TIME: 12:29:34 ********************************************************************************************************************************** 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 R = 1.23321880 ANG SETTING BASIS = AUG-CC-PVQZ Variable memory set to 69910528 words, buffer space 158000 words Using spherical harmonics Library entry B S aug-cc-pVQZ selected for orbital group 1 Library entry B P aug-cc-pVQZ selected for orbital group 1 Library entry B D aug-cc-pVQZ selected for orbital group 1 Library entry B F aug-cc-pVQZ selected for orbital group 1 Library entry B G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ 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: 360.4278847 360.4278847 0.0000000 GHz Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 B 5.00 0.000000000 0.000000000 -0.198761320 2 H 1.00 0.000000000 0.000000000 2.131684296 Bond lengths in Bohr (Angstrom) 1--2 2.330445616 (1.233218800) NUCLEAR CHARGE: 6 NUMBER OF PRIMITIVE AOS: 175 NUMBER OF SYMMETRY AOS: 141 NUMBER OF CONTRACTIONS: 126 ( 50A1 + 30B1 + 30B2 + 16A2 ) NUMBER OF CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 5 ( 3A1 + 1B1 + 1B2 + 0A2 ) NUCLEAR REPULSION ENERGY 2.14551241 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 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 3 2 1 3 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 4: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 Eigenvalues of metric 1 0.112E-03 0.460E-03 0.758E-03 0.142E-02 0.157E-02 0.231E-02 0.614E-02 0.788E-02 2 0.151E-02 0.613E-02 0.104E-01 0.301E-01 0.418E-01 0.789E-01 0.159E+00 0.174E+00 3 0.151E-02 0.613E-02 0.104E-01 0.301E-01 0.418E-01 0.789E-01 0.159E+00 0.174E+00 4 0.173E-01 0.896E-01 0.168E+00 0.286E+00 0.323E+00 0.418E+00 0.481E+00 0.575E+00 Time for two-electron integrals: 28.77 SEC 5748430 INTEGRALS WRITTEN OUT IN 1404 RECORDS ON RECORD 1290 OF FILE 1 NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 8305021 BUFFER LENGTH: 12288 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 7856640 RECORD LENGTH: 65536 Memory used in sort: 7.93 MW SORT1 READ 5748430 AND WROTE 5885982 INTEGRALS IN 135 RECORDS. CPU TIME: 5.76 SEC, REAL TIME: 7.30 SEC SORT2 READ 5885982 AND WROTE 8305023 INTEGRALS IN 676 RECORDS. CPU TIME: 1.30 SEC, REAL TIME: 3.18 SEC FILE SIZES: FILE 1: 93.1 MBYTE, FILE 4: 70.8 MBYTE, TOTAL: 163.9 MBYTE 66.454 MB written to integral file OPERATOR DM 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 93.09 500 600 700 900 950 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 * 36.49 REAL TIME * 0 MIN,48.02 SEC CPU TIME * 0 MIN,36.51 SEC I/O TIME * 4 MIN,11.82 SEC DISK USED * 163.88 MB **********************************************************************************************************************************
PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 3+ 3- 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 1 1 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 -25.12111092 19.270063 0.000000 0.000000 0.609990 0 2 0.000D+00 0.299D-02 -25.13103131 19.808089 0.000000 0.000000 0.667431 1 3 0.786D-02 0.483D-03 -25.13132249 19.815813 0.000000 0.000000 0.672806 2 4 0.141D-02 0.133D-03 -25.13136056 19.820936 0.000000 0.000000 0.679928 3 5 0.756D-03 0.279D-04 -25.13136283 19.821080 0.000000 0.000000 0.682990 4 6 0.206D-03 0.498D-05 -25.13136291 19.820925 0.000000 0.000000 0.683800 5 7 0.348D-04 0.755D-06 -25.13136291 19.820891 0.000000 0.000000 0.683931 5 8 0.550D-05 0.250D-06 -25.13136291 19.820887 0.000000 0.000000 0.683945 0 Final occupancy: 3 0 0 0 !RHF STATE 1.1 ENERGY -25.13136291 Nuclear energy 2.14551241 One-electron energy -37.18731901 Two-electron energy 9.91044369 Virial quotient -1.00052098 !RHF STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.68394529 ELECTRON ORBITALS ================= Orb Occ Energy Couls-En Coefficients 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 2pz 1 2pz 1 2pz 1 2pz 1 2pz 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 4f0 1 4f2+ 1 4f0 1 4f2+ 1 4f0 1 4f2+ 1 5g0 1 5g4+ 1 5g2+ 1 5g0 1 5g4+ 1 5g2+ 2 1s 2 1s 2 1s 2 1s 2 1s 2 2pz 2 2pz 2 2pz 2 2pz 2 3d0 2 3d2+ 2 3d0 2 3d2+ 2 3d0 2 3d2+ 2 4f0 2 4f2+ 2 4f0 2 4f2+ 1.1 2 -7.6860 -20.5536 0.999508 -0.001008 0.001771 -0.008479 -0.003078 -0.003210 0.018065 -0.008803 -0.014393 -0.007129 -0.000504 -0.000244 0.000000 -0.001261 0.000000 -0.002215 0.000000 -0.000334 0.000000 -0.000319 0.000000 -0.000482 0.000000 -0.000379 0.000000 -0.000186 0.000000 0.000000 0.000078 0.000000 0.000000 -0.000162 0.000659 0.010063 0.005781 0.002330 0.000149 -0.001450 -0.003625 -0.000638 0.000167 0.000000 0.000971 0.000000 -0.000156 0.000000 -0.000263 0.000000 0.000127 0.000000 2.1 2 -0.6490 -3.7205 -0.004796 0.739146 0.000390 -0.095081 -0.135130 -0.012412 0.326943 -0.001820 -0.073281 -0.083545 -0.002381 0.010412 0.000000 0.020853 0.000000 0.016461 0.000000 0.000858 0.000000 0.002337 0.000000 0.005109 0.000000 0.002236 0.000000 0.000417 0.000000 0.000000 0.001447 0.000000 0.000000 0.705657 -0.023937 -0.101263 -0.099693 0.009974 -0.003885 -0.012634 -0.033876 -0.015967 0.001015 0.000000 0.003318 0.000000 0.005220 0.000000 -0.000381 0.000000 0.000256 0.000000 3.1 2 -0.3483 -3.0028 -0.002713 -0.601135 0.004596 -0.064412 -0.196428 -0.018761 0.681289 -0.014105 -0.070935 -0.072860 0.005635 0.007298 0.000000 0.023680 0.000000 0.023335 0.000000 0.005162 0.000000 -0.000387 0.000000 -0.000904 0.000000 -0.000611 0.000000 -0.000140 0.000000 0.000000 0.000200 0.000000 0.000000 0.428413 -0.010950 -0.021243 0.064083 0.003091 -0.000898 -0.004071 -0.017816 -0.019190 0.000707 0.000000 0.001901 0.000000 0.002631 0.000000 -0.000729 0.000000 0.000492 0.000000 4.1 0 0.0309 -0.7300 -0.001140 -0.138422 0.065249 -0.738309 -2.677733 -4.637468 -0.016150 -0.050205 -0.631397 -1.574500 -1.238619 0.000413 0.000000 -0.073795 0.000000 -0.278193 0.000000 -0.392641 0.000000 -0.004337 0.000000 -0.031198 0.000000 -0.070585 0.000000 -0.000818 0.000000 0.000000 -0.005917 0.000000 0.000000 -0.045023 -0.008078 0.550568 3.270810 5.662636 0.000798 0.002890 -0.298445 -0.775250 -0.002017 0.000000 0.024890 0.000000 0.077372 0.000000 -0.001906 0.000000 -0.004686 0.000000 1 2px 1 2px 1 2px 1 2px 1 2px 1 3d1+ 1 3d1+ 1 3d1+ 1 3d1+ 1 4f1+ 1 4f3+ 1 4f1+ 1 4f3+ 1 4f1+ 1 4f3+ 1 5g1+ 1 5g3+ 1 5g1+ 1 5g3+ 2 2px 2 2px 2 2px 2 2px 2 3d1+ 2 3d1+ 2 3d1+ 2 4f1+ 2 4f3+ 2 4f1+ 2 4f3+ 1.2 0 0.0240 -1.3013 0.378675 -0.010626 0.060956 0.043539 0.761419 0.000597 0.013972 0.013775 0.066973 0.000467 0.000000 -0.000062 0.000000 -0.004575 0.000000 0.001298 0.000000 -0.002152 0.000000 0.001644 0.004907 0.004053 -0.029949 -0.000658 0.002302 0.015600 0.000054 0.000000 -0.005395 0.000000 1 2py 1 2py 1 2py 1 2py 1 2py 1 3d1- 1 3d1- 1 3d1- 1 3d1- 1 4f1- 1 4f3- 1 4f1- 1 4f3- 1 4f1- 1 4f3- 1 5g1- 1 5g3- 1 5g1- 1 5g3- 2 2py 2 2py 2 2py 2 2py 2 3d1- 2 3d1- 2 3d1- 2 4f1- 2 4f3- 2 4f1- 2 4f3- 1.3 0 0.0240 -1.3013 0.378675 -0.010626 0.060956 0.043539 0.761419 0.000597 0.013972 0.013775 0.066973 0.000467 0.000000 -0.000062 0.000000 -0.004575 0.000000 0.001298 0.000000 -0.002152 0.000000 0.001644 0.004907 0.004053 -0.029949 -0.000658 0.002302 0.015600 0.000054 0.000000 -0.005395 0.000000 1 3d2- 1 3d2- 1 3d2- 1 3d2- 1 4f2- 1 4f2- 1 4f2- 1 5g2- 1 5g4- 1 5g2- 1 5g4- 2 3d2- 2 3d2- 2 3d2- 2 4f2- 2 4f2- 1.4 0 0.1453 -0.7234 -0.009055 0.057360 -0.201302 1.094731 0.001467 -0.020023 0.029236 -0.001921 0.000000 -0.007598 0.000000 -0.001557 0.009647 0.010612 0.001389 -0.017403 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 16 93.09 500 600 700 900 950 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 0.51 500 600 700 1000 2100 BASINP GEOM BASIS RHF PROGRAMS * HF-SCF INT CPU TIMES * 1.54 36.49 REAL TIME * 0 MIN,51.36 SEC CPU TIME * 0 MIN,38.06 SEC I/O TIME * 9 MIN, 0.30 SEC DISK USED * 163.88 MB ********************************************************************************************************************************** HF-SCF -25.13136291 ********************************************************************************************************************************** Variable memory released

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