********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Peter Nagy, Gyula Samu, David Mester, Jozsef Csoka, Bernat Szabo, 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: May 23, 2018 ************************ 2018-09-08 23:31:12 ************************* Executing minp... Reading input from MINP... Input file: # CCSD calculation for O2 with cc-pVDZ basis, ROHF reference basis=cc-pVDZ scftype=ROHF mem=500MB mult=2 core=0 symm=off scftol=12 unit=angs geom=xyz 8 C 1.004757 -.568263 .000000 C .000000 .588691 .000000 O -1.260062 .000729 .000000 H .146956 1.204681 .896529 H .146956 1.204681 -.896529 H 2.019363 -.164100 .000000 H .869340 -1.186832 .888071 H .869340 -1.186832 -.888071 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=scf ccmaxit=50 ccprog=mrcc cctol=6 charge=0 cialg=disk 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=16 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=500mb 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=12 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype=rohf scftol=12 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=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2018-09-08 23:31:12 ************************* Executing integ... Allocation of 500.0 Mbytes of memory... Number of atoms: 8 Charge: 0 Number of electrons: 25 Number of core electrons: 6 Spin multiplicity: 2 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 C 1.89871555 -1.07386144 0.00000000 12.000000 6 2 C 0.00000000 1.11246476 0.00000000 12.000000 6 3 O -2.38117208 0.00137761 0.00000000 15.994915 8 4 H 0.27770659 2.27651716 1.69419427 1.007825 1 5 H 0.27770659 2.27651716 -1.69419427 1.007825 1 6 H 3.81604302 -0.31010406 0.00000000 1.007825 1 7 H 1.64281451 -2.24278744 1.67821097 1.007825 1 8 H 1.64281451 -2.24278744 -1.67821097 1.007825 1 This molecule is an asymmetric top. Rotational constants [cm-1]: 1.161361229863 0.347161634801 0.297552668905 Point group: Cs Computational point group: C1 Cartesian coordinates in standard orientation [bohr] 1 C -2.28277091 -0.47616470 0.00000000 2 C 0.13910100 1.11118510 0.00000000 3 O 2.12821312 -0.60576805 0.00000000 4 H 0.18853399 2.30688377 1.69419427 5 H 0.18853399 2.30688377 -1.69419427 6 H -3.92001844 0.78037439 0.00000000 7 H -2.35451290 -1.67062124 1.67821097 8 H -2.35451290 -1.67062124 -1.67821097 Nuclear repulsion energy [au]: 74.479167628336 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 C cc-pvdz [ 9s 4p 1d | 3s 2p 1d ] 2 C cc-pvdz [ 9s 4p 1d | 3s 2p 1d ] 3 O cc-pvdz [ 9s 4p 1d | 3s 2p 1d ] 4 H cc-pvdz [ 4s 1p | 2s 1p ] 5 H cc-pvdz [ 4s 1p | 2s 1p ] 6 H cc-pvdz [ 4s 1p | 2s 1p ] 7 H cc-pvdz [ 4s 1p | 2s 1p ] 8 H cc-pvdz [ 4s 1p | 2s 1p ] Total number of basis functions: 67 Generating initial guess for the SCF calculation... CPU time [min]: 0.002 Wall time [min]: 0.003 Character table for point group C1: E A 1 Number of basis functions per irrep: A 67 Calculation of overlap integrals... CPU time [min]: 0.006 Wall time [min]: 0.004 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.444765E-02 CPU time [min]: 0.018 Wall time [min]: 0.006 Calculation of kinetic energy integrals... CPU time [min]: 0.018 Wall time [min]: 0.006 Calculation of nuclear attraction integrals... CPU time [min]: 0.018 Wall time [min]: 0.006 Calculation of prescreening integrals... CPU time [min]: 0.022 Wall time [min]: 0.006 Calculation of two-electron integrals... 1% done. 16% done. 29% done. 43% done. 60% done. 74% done. 100% done. CPU time [min]: 0.061 Wall time [min]: 0.024 ************************ 2018-09-08 23:31:13 ************************* Executing scf... Allocation of 500.0 Mbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.001 Wall time [min]: 0.001 ALPHA OCC: 13 BETA OCC: 12 ***HARTREE-FOCK ENERGY IN STEP 1 IS -152.4777722750729652 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.004 Wall time [min]: 0.002 ALPHA OCC: 13 BETA OCC: 12 ***HARTREE-FOCK ENERGY IN STEP 2 IS -152.8435786713595803 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.007 Wall time [min]: 0.003 ALPHA OCC: 13 BETA OCC: 12 ***HARTREE-FOCK ENERGY IN STEP 3 IS -152.6320278978592455 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.010 Wall time [min]: 0.003 ALPHA OCC: 13 BETA OCC: 12 ***HARTREE-FOCK ENERGY IN STEP 4 IS -153.4377944443856165 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.013 Wall time [min]: 0.004 ALPHA OCC: 13 BETA OCC: 12 ***HARTREE-FOCK ENERGY IN STEP 5 IS -153.4607301966645991 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.016 Wall time [min]: 0.005 ALPHA OCC: 13 BETA OCC: 12 ***HARTREE-FOCK ENERGY IN STEP 6 IS -153.4663389682269781 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.020 Wall time [min]: 0.006 ALPHA OCC: 13 BETA OCC: 12 ***HARTREE-FOCK ENERGY IN STEP 7 IS -153.4666488050175701 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.023 Wall time [min]: 0.007 ALPHA OCC: 13 BETA OCC: 12 ***HARTREE-FOCK ENERGY IN STEP 8 IS -153.4666662319646662 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.027 Wall time [min]: 0.008 ALPHA OCC: 13 BETA OCC: 12 ***HARTREE-FOCK ENERGY IN STEP 9 IS -153.4666703764660269 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.030 Wall time [min]: 0.009 ALPHA OCC: 13 BETA OCC: 12 ***HARTREE-FOCK ENERGY IN STEP 10 IS -153.4666712714730465 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.034 Wall time [min]: 0.010 ALPHA OCC: 13 BETA OCC: 12 ***HARTREE-FOCK ENERGY IN STEP 11 IS -153.4666714879256801 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.037 Wall time [min]: 0.011 ALPHA OCC: 13 BETA OCC: 12 ***HARTREE-FOCK ENERGY IN STEP 12 IS -153.4666715141094357 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 0.041 Wall time [min]: 0.012 ALPHA OCC: 13 BETA OCC: 12 ***HARTREE-FOCK ENERGY IN STEP 13 IS -153.4666715148093203 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 0.045 Wall time [min]: 0.013 ALPHA OCC: 13 BETA OCC: 12 ***HARTREE-FOCK ENERGY IN STEP 14 IS -153.4666715148499918 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 0.048 Wall time [min]: 0.014 ALPHA OCC: 13 BETA OCC: 12 ***HARTREE-FOCK ENERGY IN STEP 15 IS -153.4666715148508729 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 0.052 Wall time [min]: 0.014 ALPHA OCC: 13 BETA OCC: 12 ***HARTREE-FOCK ENERGY IN STEP 16 IS -153.4666715148512992 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 0.056 Wall time [min]: 0.015 ALPHA OCC: 13 BETA OCC: 12 ***HARTREE-FOCK ENERGY IN STEP 17 IS -153.4666715148511855 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 0.060 Wall time [min]: 0.016 ALPHA OCC: 13 BETA OCC: 12 ***HARTREE-FOCK ENERGY IN STEP 18 IS -153.4666715148511287 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 0.063 Wall time [min]: 0.017 ALPHA OCC: 13 BETA OCC: 12 ***HARTREE-FOCK ENERGY IN STEP 19 IS -153.4666715148510718 [AU] ====================================================================== ITERATION STEP 20 CPU time [min]: 0.067 Wall time [min]: 0.018 ALPHA OCC: 13 BETA OCC: 12 ***HARTREE-FOCK ENERGY IN STEP 20 IS -153.4666715148510150 [AU] ====================================================================== ITERATION STEP 21 CPU time [min]: 0.071 Wall time [min]: 0.019 ALPHA OCC: 13 BETA OCC: 12 ***HARTREE-FOCK ENERGY IN STEP 21 IS -153.4666715148509581 [AU] ====================================================================== ITERATION STEP 22 CPU time [min]: 0.075 Wall time [min]: 0.020 ALPHA OCC: 13 BETA OCC: 12 ***HARTREE-FOCK ENERGY IN STEP 22 IS -153.4666715148510434 [AU] ====================================================================== ITERATION STEP 23 CPU time [min]: 0.078 Wall time [min]: 0.021 ALPHA OCC: 13 BETA OCC: 12 ***HARTREE-FOCK ENERGY IN STEP 23 IS -153.4666715148511571 [AU] ====================================================================== ITERATION STEP 24 CPU time [min]: 0.082 Wall time [min]: 0.022 ALPHA OCC: 13 BETA OCC: 12 ***HARTREE-FOCK ENERGY IN STEP 24 IS -153.4666715148510434 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A FINAL ALPHA OCC: 13 FINAL BETA OCC: 12 ***FINAL HARTREE-FOCK ENERGY: -153.4666715148510434 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2018-09-08 23:31:15 ************************* Normal termination of mrcc. **********************************************************************