********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Zoltan Rolik, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Jozsef Csontos, and Bence Kornis Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu ************************ 2014-12-01 16:48:55 ************************* Executing minp... Reading input from MINP... Input file: # H2He+ input file R1 R2 R3 6.94789 3.32212 6.94789 basis=aug-cc-pVDZ calc=FCI mem=3000MB dens=2 nstate=2 cmpgrp=C1 charge=1 mult=2 geom=xyz 3 H 0.0000 -0.400 0.0000 H 0.0000 0.400 0.0000 He 0.000 0.000 8.0000 Checking keyword combinations... Keywords: active=none agrid=LD0006-LD0302 basis=aug-cc-pvdz calc=fci ccprog=mrcc cctol=8 charge=1 ciguess=off cmpgrp=c1 core=frozen dboc=off dendec=cholesky dens=2 dfbasis_cor=none dfbasis_scf=none dft=off diag=david domrad=1e30 drpaalg=fit edisp=off eps=0.975 excrad=1e30 excrad_fin=1e30 freq=0.0 gauss=spher geom=xyz ghost=none gtol=7 iface=none intalg=auto itol=12 lmp2dens=on lnoepso=3e-5 lnoepsv=3e-6 localcc=off maxact=off maxex=0 mem=3000mb molden=on mult=2 nacto=0 nactv=0 nchol=auto nstate=2 nsing=0 ntrip=0 occ= orblocc=off orbloco=off orblocv=off osveps=1e-5 ovirt=off ovosnorb=80.0 refdet=none rest=0 rgrid=gc rohftype=standard scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 scfalg=disk scfdiis=on scfdiis_end=100 scfdiis_start=1 scfdiis_step=1 scfdtol=12 scfext=10 scfiguess=sad scfmaxit=100 scftype=uhf scftol=8 spairtol=1e-3 symm= talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2014-12-01 16:48:55 ************************* Executing integ... Allocation of 3000.0 Mbytes of memory... Number of atoms: 3 Charge: 1 Number of electrons: 3 Number of core electrons: 0 Spin multiplicity: 2 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 H 0.00000000 -0.75589045 0.00000000 1.007825 1 2 H 0.00000000 0.75589045 0.00000000 1.007825 1 3 He 0.00000000 0.00000000 15.11780906 4.002603 2 This molecule is an asymmetric top. This molecule is planar. Rotational constants [cm-1]: 52.271057729354 0.196484917024 0.195749103592 Point group: C2v Computational point group: C1 Cartesian coordinates in standard orientation [bohr] 1 H 0.00000000 -10.05451057 -0.75589045 2 H 0.00000000 -10.05451057 0.75589045 3 He 0.00000000 5.06329849 0.00000000 Nuclear repulsion energy [au]: 0.925729998118 Basis set information: Maximum angular momentum: p Maximum number of contracted Gaussians: 3 Maximum number of primitive Gaussians: 5 Spherical harmonic GTOs are used. 1 H aug-cc-pvdz [ 5s 2p | 3s 2p ] 2 H aug-cc-pvdz [ 5s 2p | 3s 2p ] 3 He aug-cc-pvdz [ 5s 2p | 3s 2p ] Total number of basis functions: 27 Generating initial guess for the SCF calculation... CPU time [min]: 0.001 Wall time [min]: 0.002 Character table for point group C1: E A 1 Number of basis functions per irrep: A 27 Calculation of one-electron integrals... CPU time [min]: 0.002 Wall time [min]: 0.002 Calculation of prescreening integrals... CPU time [min]: 0.002 Wall time [min]: 0.002 Calculation of two-electron integrals... 1% done. 21% done. 37% done. 100% done. CPU time [min]: 0.002 Wall time [min]: 0.002 ************************ 2014-12-01 16:48:55 ************************* Executing scf... Allocation of 3000.0 Mbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.001 Wall time [min]: 0.001 ALPHA OCC: 2 BETA OCC: 1 ***HARTREE-FOCK ENERGY IN STEP 1 IS -3.6997378059733301 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.011 Wall time [min]: 0.002 ALPHA OCC: 2 BETA OCC: 1 ***HARTREE-FOCK ENERGY IN STEP 2 IS -3.3978369762700433 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.015 Wall time [min]: 0.002 ALPHA OCC: 2 BETA OCC: 1 ***HARTREE-FOCK ENERGY IN STEP 3 IS -3.4328678564717610 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.018 Wall time [min]: 0.002 ALPHA OCC: 2 BETA OCC: 1 ***HARTREE-FOCK ENERGY IN STEP 4 IS -3.4359610111489403 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.022 Wall time [min]: 0.002 ALPHA OCC: 2 BETA OCC: 1 ***HARTREE-FOCK ENERGY IN STEP 5 IS -3.4359616893041718 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.025 Wall time [min]: 0.002 ALPHA OCC: 2 BETA OCC: 1 ***HARTREE-FOCK ENERGY IN STEP 6 IS -3.4359616900038636 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.029 Wall time [min]: 0.003 ALPHA OCC: 2 BETA OCC: 1 ***HARTREE-FOCK ENERGY IN STEP 7 IS -3.4359616900106227 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! FINAL ALPHA OCC: 2 FINAL BETA OCC: 1 ***FINAL HARTREE-FOCK ENERGY: -3.4359616900106227 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2014-12-01 16:48:55 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Mon Dec 1 16:48:55 JST 2014 Allocated memory: 3000 Mb UHF calculation! integral transformation: AOs --- MOs (alpha-alpha) # of basis functions, # of int. blocks 27 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ------ MOs (beta-beta) # of basis functions, # of int. blocks 27 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ----- MOs (alpha-beta) size 1458 1 # of basis functions, # of int. blocks 27 1 integral transformation ======================================== Mon Dec 1 16:48:56 JST 2014 ovirt terminated normally ************************ 2014-12-01 16:48:56 ************************* Executing goldstone... Generation of CI equations in terms of H and C... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 8 Number of diagrams in T^2 equations: 12 Number of diagrams in T^3 equations: 9 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Optimizing density-matrix calculation... Number of floating-point operations per iteration step: 8.1435E+07 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 55.7 Number of intermediates: 67 Number of intermediates to be stored: 11 Length of intermediate file (Mbytes): 7.8 ************************ 2014-12-01 16:48:56 ************************* Executing xmrcc... ********************************************************************** CI( 3 ) calculation Allocation of 100.0 Mbytes of memory... Number of spinorbitals: 54 Number of alpha electrons: 2 Number of beta electrons: 1 z-component of spin: 0.5 Spatial symmetry: 1 Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 76 Number of 2 -fold excitations: 1600 Number of 3 -fold excitations: 7800 Total number of configurations: 9477 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 6.0 ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 3.3524 4.0696 Integer: 0.2218 Total: 3.5742 4.2915 ************************ 2014-12-01 16:48:56 ************************* Executing mrcc... ********************************************************************** CISDT analytic gradient calculation Allocation of 4.1 Mbytes of memory... Number of spinorbitals: 54 Number of alpha electrons: 2 Number of beta electrons: 1 z-component of spin: 0.5 Spatial symmetry: 1 Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 76 Number of 2-fold excitations: 1600 Number of 3-fold excitations: 7800 Total number of determinants: 9477 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 6.0 Reading integral list from unit 55... Sorting integrals... Sorting integrals... Sorting integrals... Sorting integrals... Energy of reference determinant [au]: -3.435961690010 Length of property integral file (Mbytes): 18.1 Property value for ref. det., X-DIP: 0.000000000000 Sorting integrals... Fatal error in mrcc. Program will stop. ************************ 2014-12-01 16:48:56 ************************* Error at the termination of mrcc. **********************************************************************