********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Jozsef Csoka, P. Bernat Szabo, Laszlo Gyevi-Nagy, Bence Hegely, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Adam Ganyecz Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: February 22, 2020 ************************ 2021-01-03 16:44:46 ************************* Executing minp... Reading input from MINP... Input file: # HF calculation for NiF6^4- with the LANL2DZ basis set and LANL2DZ-ECP-10 pseudopotential for Ni basis=LANL2DZ calc=HF mem=500MB charge=-4 occ=9,3,3,4,1,6,6,6 test=-763.9734517030365168 geom Ni F 1 R F 1 R 2 A F 1 R 3 A 2 T1 F 1 R 4 A 3 T2 F 1 R 5 A 4 T1 F 1 R 6 A 5 T2 R=1.676125 A=90. T1=90. T2=270. Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=lanl2dz basis_sm=none basopt=off bfbasis=none bfgsmem=10 bfgstol=1.0d-3 bpcompo=0.985 bpcompv=0.98 bpdfo=0.985 bpocc=0.985 bppdo=0.985 bppdv=0.98 bpedo=0.985 bpedv=0.98 calc=scf ccmaxit=50 ccprog=mrcc ccsdalg=disk ccsdmkl=seq ccsdrest=off ccsdthreads=2 cctol=6 charge=-4 cialg=disk ciguess=off cmpgrp=auto core=frozen corembed=off csapprox=off dboc=off dendec=cholesky dens=0 dfalg=lineq dfbasis_cor=none dfbasis_scf=none dfintran=ovirt dft=off dhexc=adc(2) diag=david docc= domrad=10.d0 drpaalg=fit dual=off ecp=auto edisp=off edisp_embed=off embed=off epert=none eps=0.975 excrad=0.d0 excrad_fin=0.000000000D+00 fmm=off fmmord=8 freq=off gauss=spher geom=zmat gopt=off ghost=none gtol=7 grdens=off grtol=10 hamilton=dc iface=none intalg=auto itol=10 laptol=1.d-2 lccoporder=trffirst lcorthr=normal lccrest=off lmp2dens=on lnoepso=0.d0 lnoepsv=1e-6 localcc=off localcorrsymm=off locintrf=disk mact= maxact=off maxdim=100 maxex=0 maxmicroit=100 mcscfiguess=hf mem=500mb molden=on mpitasks=1 mulmet=0 mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe naftyp= nchol=auto ndeps=1e-3 nstate=1 nsing=0 ntrip=0 occ=9,3,3,4,1,6,6,6 oniom=off oniom_eechg=off oniom_pcm=off optalg= optmaxit=50 optetol=1e-6 optex= 0 optgtol=1e-4 optstol=1e-3 orblocc=off orbloce=off orbloco=off orblocv=off orblocguess=cholesky osveps=1e-3 ovirt=off ovltol=1e-7 ovosnorb=80.0 pcm=off popul=off pressure=100000 pssp=off ptfreq=0.0 ptthreads=2 qscf=off qmmm=off redcost_exc=off redcost_tddft=off refdet=none rest=0 rgrid=log3 rohfcore=semicanonical rohftype=standard scfalg=auto scfdamp=off scfdiis=on scfdiis_end=50 scfdiis_start=1 scfdiis_step=1 scfdtol=6 scfext=10 scfguessdens= scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=6 scspe=1.d0 scsph=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 subminp=top symm= talg=occ temp=298.15 test=-763.9734517030365168 theodore=off tlmo=0.999 tpao=0.94 tprint=off uncontract=off unit=angs usedisk=2 verbosity=2 wpairtol=0.100000000E-05 ************************ 2021-01-03 16:44:46 ************************* Executing integ... Allocation of 500.0 Mbytes of memory... Number of atoms: 7 Charge: -4 Number of electrons: 76 Number of core electrons: 20 Spin multiplicity: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 Ni 0.00000000 0.00000000 0.00000000 57.935346 28 2 F 3.16741720 0.00000000 0.00000000 18.998403 9 3 F 0.00000000 3.16741720 0.00000000 18.998403 9 4 F 0.00000000 0.00000000 3.16741720 18.998403 9 5 F -3.16741720 -0.00000000 0.00000000 18.998403 9 6 F 0.00000000 -3.16741720 0.00000000 18.998403 9 7 F 0.00000000 -0.00000000 -3.16741720 18.998403 9 This molecule is a spherical top. Rotational constants [cm-1]: 0.078959901462 0.078959901462 0.078959901462 Point group: Oh Computational point group: D2h Cartesian coordinates in standard orientation [bohr] 1 Ni -0.00000000 -0.00000000 0.00000000 2 F -0.00000000 -0.00000000 -3.16741720 3 F -3.16741720 -0.00000000 0.00000000 4 F -0.00000000 3.16741720 -0.00000000 5 F 0.00000000 0.00000000 3.16741720 6 F 3.16741720 0.00000000 -0.00000000 7 F 0.00000000 -3.16741720 -0.00000000 Nuclear repulsion energy [au]: 562.227101049497 Basis set information: Maximum angular momentum: d Maximum number of contracted Gaussians: 3 Maximum number of primitive Gaussians: 10 Spherical harmonic GTOs are used. 1 Ni lanl2dz [ 5s 5p 5d | 3s 3p 2d ] 2 F lanl2dz [ 10s 5p | 3s 2p ] 3 F lanl2dz [ 10s 5p | 3s 2p ] 4 F lanl2dz [ 10s 5p | 3s 2p ] 5 F lanl2dz [ 10s 5p | 3s 2p ] 6 F lanl2dz [ 10s 5p | 3s 2p ] 7 F lanl2dz [ 10s 5p | 3s 2p ] Total number of basis functions: 76 Effective core potentials: 1 Ni lanl2dz-ecp-10 Generating atomic densities for the SCF calculation... CPU time [min]: 0.013 Wall time [min]: 0.021 Character table for point group D2h: E C2z C2y C2x i Qxy Qxz Qyz Ag 1 1 1 1 1 1 1 1 B1g 1 1 -1 -1 1 1 -1 -1 B2g 1 -1 1 -1 1 -1 1 -1 B3g 1 -1 -1 1 1 -1 -1 1 Au 1 1 1 1 -1 -1 -1 -1 B1u 1 1 -1 -1 -1 -1 1 1 B2u 1 -1 1 -1 -1 1 -1 1 B3u 1 -1 -1 1 -1 1 1 -1 Number of basis functions per irrep: Ag 22 B1g 6 B2g 6 B3g 6 Au 0 B1u 12 B2u 12 B3u 12 Calculation of overlap integrals... CPU time [min]: 0.013 Wall time [min]: 0.022 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.109217E-01 CPU time [min]: 0.014 Wall time [min]: 0.022 Calculation of kinetic energy integrals... CPU time [min]: 0.014 Wall time [min]: 0.022 Calculation of nuclear attraction integrals... CPU time [min]: 0.014 Wall time [min]: 0.022 Calculation of core potential integrals... CPU time [min]: 0.021 Wall time [min]: 0.023 Calculation of prescreening integrals... CPU time [min]: 0.028 Wall time [min]: 0.025 Calculation of two-electron integrals... 1% done. 18% done. 34% done. 61% done. 72% done. 100% done. CPU time [min]: 0.168 Wall time [min]: 0.072 ************************ 2021-01-03 16:44:50 ************************* Executing scf... @scfsetup: the forced occuapation is ALPHA OCC: 9 3 3 4 1 6 6 6 BETA OCC: 9 3 3 4 1 6 6 6 Allocation of 500.0 Mbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.002 Wall time [min]: 0.002 RMS of difference density: 0.08440362667668 Gap [au]: 0.00566420 ALPHA OCC: 9 3 3 4 1 6 6 6 BETA OCC: 9 3 3 4 1 6 6 6 ***HARTREE-FOCK ENERGY IN STEP 1 IS -758.4854631288626479 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.006 Wall time [min]: 0.003 RMS of [F,P]: 0.02436470448929 RMS of difference density: 0.04267190163177 Gap [au]: 0.00034424 ALPHA OCC: 9 3 3 4 1 6 6 6 BETA OCC: 9 3 3 4 1 6 6 6 ***HARTREE-FOCK ENERGY IN STEP 2 IS -761.8787471787820778 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.008 Wall time [min]: 0.004 RMS of [F,P]: 0.01576458681949 RMS of difference density: 0.01212917004031 Gap [au]: 0.00128725 ALPHA OCC: 9 3 3 4 1 6 6 6 BETA OCC: 9 3 3 4 1 6 6 6 ***HARTREE-FOCK ENERGY IN STEP 3 IS -761.9634409866985152 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.010 Wall time [min]: 0.004 RMS of [F,P]: 0.00491626344576 RMS of difference density: 0.01498750866404 Gap [au]: 0.00100622 ALPHA OCC: 9 3 3 4 1 6 6 6 BETA OCC: 9 3 3 4 1 6 6 6 ***HARTREE-FOCK ENERGY IN STEP 4 IS -762.0017900657235259 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.011 Wall time [min]: 0.005 RMS of [F,P]: 0.00362960778248 RMS of difference density: 0.01200518648600 Gap [au]: 0.00026726 ALPHA OCC: 9 3 3 4 1 6 6 6 BETA OCC: 9 3 3 4 1 6 6 6 ***HARTREE-FOCK ENERGY IN STEP 5 IS -762.0180184894120430 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.013 Wall time [min]: 0.005 RMS of [F,P]: 0.00249952519080 RMS of difference density: 0.01723055868749 Gap [au]: 0.00000000 ALPHA OCC: 9 3 3 4 1 6 6 6 BETA OCC: 9 3 3 4 1 6 6 6 ***HARTREE-FOCK ENERGY IN STEP 6 IS -762.0289064297901405 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.015 Wall time [min]: 0.005 RMS of [F,P]: 0.00142359128737 RMS of difference density: 0.00572364105028 Gap [au]: 0.00000000 ALPHA OCC: 9 3 3 4 1 6 6 6 BETA OCC: 9 3 3 4 1 6 6 6 ***HARTREE-FOCK ENERGY IN STEP 7 IS -762.0397306947279503 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.017 Wall time [min]: 0.006 RMS of [F,P]: 0.00111339421254 RMS of difference density: 0.00579144777650 Gap [au]: 0.00000000 ALPHA OCC: 9 3 3 4 1 6 6 6 BETA OCC: 9 3 3 4 1 6 6 6 ***HARTREE-FOCK ENERGY IN STEP 8 IS -762.0429428074608040 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.019 Wall time [min]: 0.006 RMS of [F,P]: 0.00080193202052 RMS of difference density: 0.00621337830340 Gap [au]: 0.00000000 ALPHA OCC: 9 3 3 4 1 6 6 6 BETA OCC: 9 3 3 4 1 6 6 6 ***HARTREE-FOCK ENERGY IN STEP 9 IS -762.0462245868482114 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.021 Wall time [min]: 0.007 RMS of [F,P]: 0.00058700414566 RMS of difference density: 0.00563075618012 Gap [au]: 0.00000000 ALPHA OCC: 9 3 3 4 1 6 6 6 BETA OCC: 9 3 3 4 1 6 6 6 ***HARTREE-FOCK ENERGY IN STEP 10 IS -762.0489152639206623 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.023 Wall time [min]: 0.007 RMS of [F,P]: 0.00065964006170 RMS of difference density: 0.00076345709481 Gap [au]: 0.00000000 ALPHA OCC: 9 3 3 4 1 6 6 6 BETA OCC: 9 3 3 4 1 6 6 6 ***HARTREE-FOCK ENERGY IN STEP 11 IS -762.0501795868481167 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.025 Wall time [min]: 0.008 RMS of [F,P]: 0.00032712721523 RMS of difference density: 0.00322372329094 Gap [au]: 0.00000000 ALPHA OCC: 9 3 3 4 1 6 6 6 BETA OCC: 9 3 3 4 1 6 6 6 ***HARTREE-FOCK ENERGY IN STEP 12 IS -762.0502830802345215 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 0.027 Wall time [min]: 0.008 RMS of [F,P]: 0.00027599466620 RMS of difference density: 0.00033169744059 Gap [au]: 0.00000000 ALPHA OCC: 9 3 3 4 1 6 6 6 BETA OCC: 9 3 3 4 1 6 6 6 ***HARTREE-FOCK ENERGY IN STEP 13 IS -762.0504576244807140 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 0.029 Wall time [min]: 0.009 RMS of [F,P]: 0.00002816787082 RMS of difference density: 0.00011546432920 Gap [au]: 0.00000000 ALPHA OCC: 9 3 3 4 1 6 6 6 BETA OCC: 9 3 3 4 1 6 6 6 ***HARTREE-FOCK ENERGY IN STEP 14 IS -762.0504668930827847 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 0.031 Wall time [min]: 0.009 RMS of [F,P]: 0.00002878364838 RMS of difference density: 0.00002836744354 Gap [au]: 0.00000000 ALPHA OCC: 9 3 3 4 1 6 6 6 BETA OCC: 9 3 3 4 1 6 6 6 ***HARTREE-FOCK ENERGY IN STEP 15 IS -762.0504670590617025 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 0.033 Wall time [min]: 0.010 RMS of [F,P]: 0.00000217325152 RMS of difference density: 0.00000134938781 Gap [au]: 0.00000000 ALPHA OCC: 9 3 3 4 1 6 6 6 BETA OCC: 9 3 3 4 1 6 6 6 ***HARTREE-FOCK ENERGY IN STEP 16 IS -762.0504671645576309 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 0.035 Wall time [min]: 0.010 RMS of [F,P]: 0.00000053373744 RMS of difference density: 0.00000144331313 Gap [au]: 0.00000000 ALPHA OCC: 9 3 3 4 1 6 6 6 BETA OCC: 9 3 3 4 1 6 6 6 ***HARTREE-FOCK ENERGY IN STEP 17 IS -762.0504671651121953 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 0.037 Wall time [min]: 0.011 RMS of [F,P]: 0.00000007575504 RMS of difference density: 0.00000024155040 Gap [au]: 0.00000000 ALPHA OCC: 9 3 3 4 1 6 6 6 BETA OCC: 9 3 3 4 1 6 6 6 ***HARTREE-FOCK ENERGY IN STEP 18 IS -762.0504671651872286 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! Ag B1g B2g B3g Au B1u B2u B3u FINAL ALPHA OCC: 9 3 3 4 1 6 6 6 FINAL BETA OCC: 9 3 3 4 1 6 6 6 ***FINAL HARTREE-FOCK ENERGY: -762.0504671651872286 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== Test job failed to complete successfully! Test energy: -763.973451703037 Calculated energy: -762.050467165187 Difference: -1.922984537849 ************************ 2021-01-03 16:44:51 ************************* Error at the termination of mrcc. **********************************************************************