********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, Zoltan Rolik, David Mester, Gyula Samu, Jozsef Csontos, Jozsef Csoka, Bernat P. Szabo, Laszlo Gyevi-Nagy, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Bence Hegely 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 9, 2019 ************************ 2019-09-06 16:07:55 ************************* Executing minp... Reading input from MINP... Input file: # ROHF-MP2 with standard orbitals basis=cc-pVDZ mem=4GB calc=CCSD scftype=ROHF unit=bohr core=corr charge=1 mult=2 symm=off cmpgr=C1 dfbasis_cor=none dfbasis_scf=none geom=xyz 3 O 0.00000000000000 0.00000000000000 -0.12178983933899 H 1.41713420892173 0.00000000000000 0.96657854674257 H -1.41713420892173 0.00000000000000 0.96657854674257 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=cc-pvdz basis_sm=none basopt=off bfbasis=none 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=ccsd ccmaxit=50 ccprog=ccsd cctol=6 charge=1 cialg=auto ciguess=off cmpgrp=auto core=corr corembed=off dboc=off dendec=cholesky dens=0 dfalg=lineq dfbasis_cor=none dfbasis_scf=none dfintran=ovirt dft=off diag=david domrad=10.d0 drpaalg=fit dual=off ecp=auto edisp=off embed=off epert=none eps=0.975 excrad=0.d0 excrad_fin=0.000000000D+00 freq=off gauss=spher geom=xyz gopt=off ghost=none gtol=7 grdens=off grtol=10 hamilton=dc iface=none intalg=auto itol=10 laptol=1.d-2 lcorthr=loose lccrest=off lmp2dens=on lnoepso=0.d0 lnoepsv=1e-6 localcc=off localcorrsymm=off locintrf=disk maxact=off maxdim=100 maxex=0 mem=4gb molden=on mulmet=0 mult=2 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= optalg= optmaxit=50 optetol=1e-6 optgtol=1e-4 optstol=1e-3 orblocc=off orbloco=off orblocv=off orblocguess=cholesky osveps=1e-3 ovirt=off ovltol=1e-7 ovosnorb=80.0 ptfreq=0.0 popul=off pressure=100000 qscf=off qmmm=off redcost_exc=off refdet=none rest=0 rgrid=log3 rohftype=standard scfalg=auto scfdamp=off scfdiis=on scfdiis_end=50 scfdiis_start=1 scfdiis_step=1 scfdtol=7 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype=rohf scftol=6 scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 symm=0 talg=occ temp=298.15 test=off tprint=off uncontract=off unit=bohr verbosity=2 wpairtol=0.100000000E-05 ************************ 2019-09-06 16:07:55 ************************* Executing integ... Allocation of 4096.0 Mbytes of memory... Number of atoms: 3 Charge: 1 Number of electrons: 9 Number of core electrons: 2 Spin multiplicity: 2 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 O 0.00000000 0.00000000 -0.12178984 15.994915 8 2 H 1.41713421 0.00000000 0.96657855 1.007825 1 3 H -1.41713421 0.00000000 0.96657855 1.007825 1 This molecule is an asymmetric top. This molecule is planar. Rotational constants [cm-1]: 28.390475126742 14.871580637534 9.759389209005 Point group: C2v Computational point group: C1 Cartesian coordinates in standard orientation [bohr] 1 O 0.00000000 0.00000000 -0.12180461 2 H 0.00000000 1.41713421 0.96656378 3 H 0.00000000 -1.41713421 0.96656378 Nuclear repulsion energy [au]: 9.307154773577 Basis set information: Maximum angular momentum: d Maximum number of contracted Gaussians: 3 Maximum number of primitive Gaussians: 9 Spherical harmonic GTOs are used. 1 O cc-pvdz [ 9s 4p 1d | 3s 2p 1d ] 2 H cc-pvdz [ 4s 1p | 2s 1p ] 3 H cc-pvdz [ 4s 1p | 2s 1p ] Total number of basis functions: 24 Generating initial guess for the SCF calculation... CPU time [min]: 0.002 Wall time [min]: 0.004 Character table for point group C1: E A 1 Number of basis functions per irrep: A 24 Calculation of overlap integrals... CPU time [min]: 0.003 Wall time [min]: 0.004 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.174222E-01 CPU time [min]: 0.003 Wall time [min]: 0.004 Calculation of kinetic energy integrals... CPU time [min]: 0.004 Wall time [min]: 0.004 Calculation of nuclear attraction integrals... CPU time [min]: 0.004 Wall time [min]: 0.004 Calculation of prescreening integrals... CPU time [min]: 0.004 Wall time [min]: 0.004 Calculation of two-electron integrals... 2% done. 21% done. 40% done. 59% done. 100% done. CPU time [min]: 0.009 Wall time [min]: 0.006 ************************ 2019-09-06 16:07:55 ************************* Executing scf... Allocation of 4096.0 Mbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.002 Wall time [min]: 0.003 ALPHA OCC: 5 BETA OCC: 4 ***HARTREE-FOCK ENERGY IN STEP 1 IS -75.1401758727993041 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.004 Wall time [min]: 0.003 ALPHA OCC: 5 BETA OCC: 4 ***HARTREE-FOCK ENERGY IN STEP 2 IS -75.5727089040397431 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.006 Wall time [min]: 0.004 ALPHA OCC: 5 BETA OCC: 4 ***HARTREE-FOCK ENERGY IN STEP 3 IS -75.6114796466636676 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.008 Wall time [min]: 0.004 ALPHA OCC: 5 BETA OCC: 4 ***HARTREE-FOCK ENERGY IN STEP 4 IS -75.6257418864292958 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.010 Wall time [min]: 0.005 ALPHA OCC: 5 BETA OCC: 4 ***HARTREE-FOCK ENERGY IN STEP 5 IS -75.6258088355858291 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.011 Wall time [min]: 0.005 ALPHA OCC: 5 BETA OCC: 4 ***HARTREE-FOCK ENERGY IN STEP 6 IS -75.6258106863046180 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.013 Wall time [min]: 0.006 ALPHA OCC: 5 BETA OCC: 4 ***HARTREE-FOCK ENERGY IN STEP 7 IS -75.6258107148967440 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.014 Wall time [min]: 0.006 ALPHA OCC: 5 BETA OCC: 4 ***HARTREE-FOCK ENERGY IN STEP 8 IS -75.6258107163359909 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.015 Wall time [min]: 0.006 ALPHA OCC: 5 BETA OCC: 4 ***HARTREE-FOCK ENERGY IN STEP 9 IS -75.6258107163619258 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A FINAL ALPHA OCC: 5 FINAL BETA OCC: 4 ***FINAL HARTREE-FOCK ENERGY: -75.6258107163619258 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2019-09-06 16:07:56 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Fr 6. Sep 16:07:56 CEST 2019 Allocated memory: 4096 Mb RHF calculation! integral transforamtion: AOs ------ MOs # of basis functions, # of int. blocks 24 1 100 % second part 100 % integral transformation is completed! CPU and WC time 0.02 0.04 AOs -> MOs inttol = 1.000000000000000E-010 10.0000000000000 Integrals are written to fort.55 Fr 6. Sep 16:07:56 CEST 2019 ovirt terminated normally ************************ 2019-09-06 16:07:56 ************************* Executing uccsd... Allocation of 4096.0 Mbytes of memory... CCSD calculation. Fatal error in exec uccsd. Program will stop. ************************ 2019-09-06 16:07:56 ************************* Error at the termination of mrcc. **********************************************************************