********************************************************************** 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 ************************ 2019-01-01 19:36:58 ************************* Executing minp... Reading input from MINP... Input file: # initial CCS roots for CCSD calculation for CaOCH3, with cc-pCVDZ basis basis=cc-pCVDZ calc=CCS mem=500MB nstate=4 geom=zmat Ca O 1 R1 X 2 R2 1 A1 C 2 R3 3 A1 1 D1 H 4 R4 2 A2 3 D2 H 4 R4 2 A2 5 D3 H 4 R4 2 A2 5 D4 R1=1.9623418 R2=1 R3=1.4106 R4=1.0937 A1=90 A2=111.3 D1=180 D2=68.7 D3=120 D4=-120 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=cc-pcvdz 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=ccs ccmaxit=50 ccprog=mrcc cctol=6 charge=0 cialg=disk ciguess=off cmpgrp=auto core=frozen 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=zmat 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=500mb molden=on mulmet=0 mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe naftyp= nchol=auto ndeps=1e-3 nstate=4 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= scftol=6 scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 symm= talg=occ temp=298.15 test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2019-01-01 19:36:58 ************************* Executing integ... Allocation of 500.0 Mbytes of memory... Number of atoms: 6 Charge: 0 Number of electrons: 37 Number of core electrons: 22 Spin multiplicity: 2 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 Ca 0.00000000 0.00000000 0.00000000 39.962591 20 2 O 3.70828857 0.00000000 0.00000000 15.994915 8 3 C 6.37393624 0.00000000 -0.00000000 12.000000 6 4 H 7.12470151 0.69948141 1.79407706 1.007825 1 5 H 7.12470151 -1.90345701 -0.29126985 1.007825 1 6 H 7.12470151 1.20397560 -1.50280720 1.007825 1 This molecule is a prolate symmetric top. Rotational constants [cm-1]: 5.369695557342 0.116264905143 0.116264905143 Point group: C3v Computational point group: Cs Cartesian coordinates in standard orientation [bohr] 1 Ca 0.00000000 -0.00000000 -2.21668327 2 O -0.00000000 0.00000000 1.49160530 3 C -0.00000000 0.00000000 4.15725297 4 H -0.00000000 1.92561334 4.90801824 5 H -1.66763007 -0.96280667 4.90801824 6 H 1.66763007 -0.96280667 4.90801824 Nuclear repulsion energy [au]: 103.838242915600 Basis set information: Maximum angular momentum: d Maximum number of contracted Gaussians: 6 Maximum number of primitive Gaussians: 15 Spherical harmonic GTOs are used. 1 Ca cc-pcvdz [ 15s 12p 6d | 6s 5p 3d ] 2 O cc-pcvdz [ 10s 5p 1d | 4s 3p 1d ] 3 C cc-pcvdz [ 10s 5p 1d | 4s 3p 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 ] Total number of basis functions: 87 Generating initial guess for the SCF calculation... CPU time [min]: 0.002 Wall time [min]: 0.003 Character table for point group Cs: E Qh A' 1 1 A" 1 -1 Number of basis functions per irrep: A' 60 A" 27 Calculation of overlap integrals... CPU time [min]: 0.002 Wall time [min]: 0.003 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.867683E-02 CPU time [min]: 0.003 Wall time [min]: 0.003 Calculation of kinetic energy integrals... CPU time [min]: 0.004 Wall time [min]: 0.004 Calculation of dipole moment integrals... CPU time [min]: 0.004 Wall time [min]: 0.004 Calculation of second moment integrals... CPU time [min]: 0.005 Wall time [min]: 0.004 Calculation of third moment integrals... CPU time [min]: 0.007 Wall time [min]: 0.005 Calculation of linear momentum integrals... CPU time [min]: 0.008 Wall time [min]: 0.006 Calculation of angular momentum integrals... CPU time [min]: 0.009 Wall time [min]: 0.006 Calculation of nuclear attraction integrals... CPU time [min]: 0.009 Wall time [min]: 0.006 Calculation of prescreening integrals... CPU time [min]: 0.023 Wall time [min]: 0.013 Calculation of two-electron integrals... 3% done. 15% done. 35% done. 47% done. 62% done. 79% done. 100% done. CPU time [min]: 0.129 Wall time [min]: 0.066 ************************ 2019-01-01 19:37:03 ************************* Executing scf... Allocation of 500.0 Mbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.001 Wall time [min]: 0.002 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 1 IS -790.1368042252244095 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.005 Wall time [min]: 0.004 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 2 IS -785.6228048571344971 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.008 Wall time [min]: 0.005 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 3 IS -786.4822014010200064 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.011 Wall time [min]: 0.007 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 4 IS -789.7622272148008733 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.015 Wall time [min]: 0.009 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 5 IS -790.8301677788181223 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.018 Wall time [min]: 0.010 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 6 IS -791.1943611646636327 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.021 Wall time [min]: 0.012 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 7 IS -791.2664144070829479 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.024 Wall time [min]: 0.013 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 8 IS -791.2746272056836006 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.027 Wall time [min]: 0.015 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 9 IS -791.2756059323195359 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.030 Wall time [min]: 0.016 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 10 IS -791.2757873047351040 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.033 Wall time [min]: 0.018 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 11 IS -791.2758869533035977 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.036 Wall time [min]: 0.019 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 12 IS -791.2759107029070265 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 0.039 Wall time [min]: 0.021 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 13 IS -791.2759124388846885 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 0.042 Wall time [min]: 0.022 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 14 IS -791.2759125864165526 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 0.045 Wall time [min]: 0.024 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 15 IS -791.2759125985315904 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 0.048 Wall time [min]: 0.025 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 16 IS -791.2759126029379786 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 0.051 Wall time [min]: 0.027 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 17 IS -791.2759126035276722 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 0.054 Wall time [min]: 0.028 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 18 IS -791.2759126035880399 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 0.057 Wall time [min]: 0.030 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 19 IS -791.2759126036008865 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A' A" FINAL ALPHA OCC: 15 4 FINAL BETA OCC: 14 4 ***FINAL HARTREE-FOCK ENERGY: -791.2759126036008865 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2019-01-01 19:37:05 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Tue Jan 1 19:37:05 EST 2019 Allocated memory: 500 Mb UHF calculation! integral transformation: AOs --- MOs (alpha-alpha) # of basis functions, # of int. blocks 87 2 50 % 100 % second part 50 % 100 % integral transformation is completed! integral transformation: AOs ------ MOs (beta-beta) # of basis functions, # of int. blocks 87 2 50 % 100 % second part 50 % 100 % integral transformation is completed! integral transformation: AOs ----- MOs (alpha-beta) # of basis functions, # of int. blocks 87 2 integral transformation ======================================== Tue Jan 1 19:37:45 EST 2019 ovirt terminated normally ************************ 2019-01-01 19:37:46 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 8 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Number of floating-point operations per iteration step: 6.2916E+05 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 2942.4 Number of intermediates: 19 Number of intermediates to be stored: 9 Length of intermediate file (Mbytes): 8.9 ************************ 2019-01-01 19:37:46 ************************* Executing xmrcc... ********************************************************************** CC( 1 ) calculation Allocation of 500.0 Mbytes of memory... Number of spinorbitals: 152 Number of alpha electrons: 8 Number of beta electrons: 7 z-component of spin: 0.5 Spatial symmetry: 1 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 592 Total number of configurations: 593 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 7.0 ====================================================================== ====================================================================== ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 3.4373 254.6252 Integer: 0.3754 Total: 3.8127 255.0007 ************************ 2019-01-01 19:37:47 ************************* Executing mrcc... ********************************************************************** LR-CCS calculation OpenMP parallel version is running. Number of CPUs: 4 Allocation of 254.6 Mbytes of memory... Number of spinorbitals: 152 Number of alpha electrons: 8 Number of beta electrons: 7 z-component of spin: 0.5 Spatial symmetry: 1 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 592 Total number of determinants: 593 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 7.0 Reading integral list from unit 55... Sorting integrals... Sorting integrals... Sorting integrals... Sorting integrals... Energy of reference determinant [au]: -791.275912603601 Calculation of diagonal elements of Hamiltonian... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 0.00000022 CPU time [min]: 0.354 Wall time [min]: 0.340 Iteration 1 CC energy: -791.27591260 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 1 steps. Final results: Total CCS energy [au]: -791.275912603601 Spin multiplicity: 2 Starting right-hand LR-CC iteration for root 2 ... ====================================================================== Norm of residual vector: 0.03403217 Convergence: 1.00000000 CPU time [min]: 0.360 Wall time [min]: 0.343 Iteration 1 CI energy: -791.19856209 Energy decrease: 0.07735051 ====================================================================== Norm of residual vector: 0.00982173 Convergence: 0.24537167 CPU time [min]: 0.365 Wall time [min]: 0.345 Iteration 2 CI energy: -791.20564605 Energy decrease: 0.00708396 ====================================================================== Norm of residual vector: 0.00157027 Convergence: 0.03816548 CPU time [min]: 0.374 Wall time [min]: 0.348 Iteration 3 CI energy: -791.20596617 Energy decrease: 0.00032012 ====================================================================== Norm of residual vector: 0.00024054 Convergence: 0.00482469 CPU time [min]: 0.386 Wall time [min]: 0.352 Iteration 4 CI energy: -791.20597129 Energy decrease: 0.00000512 ====================================================================== Norm of residual vector: 0.00006142 Convergence: 0.00084450 CPU time [min]: 0.391 Wall time [min]: 0.354 Iteration 5 CI energy: -791.20597140 Energy decrease: 0.00000011 ====================================================================== Norm of residual vector: 0.00001689 Convergence: 0.00020865 CPU time [min]: 0.397 Wall time [min]: 0.356 Iteration 6 CI energy: -791.20597141 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000286 Convergence: 0.00002945 CPU time [min]: 0.404 Wall time [min]: 0.359 Iteration 7 CI energy: -791.20597141 Energy decrease: 3.4561E-10 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 4.6164E-06 CPU time [min]: 0.408 Wall time [min]: 0.361 Iteration 8 CI energy: -791.20597141 Energy decrease: 1.0232E-11 ====================================================================== Iteration has converged in 8 steps. Final results: Total LR-CCS energy [au]: -791.205971408951 Excitation energy [eV]: 1.9032 Excitation energy [cm^-1]: 15350.32 Absorption wavelength [nm]: 651.45 Spin multiplicity: 2 Starting right-hand LR-CC iteration for root 3 ... ====================================================================== Norm of residual vector: 0.03904745 Convergence: 1.00000000 CPU time [min]: 0.412 Wall time [min]: 0.362 Iteration 1 CI energy: -791.17573689 Energy decrease: 0.10017572 ====================================================================== Norm of residual vector: 0.01660286 Convergence: 0.32054579 CPU time [min]: 0.416 Wall time [min]: 0.363 Iteration 2 CI energy: -791.18753349 Energy decrease: 0.01179660 ====================================================================== Norm of residual vector: 0.00525687 Convergence: 0.07417285 CPU time [min]: 0.420 Wall time [min]: 0.365 Iteration 3 CI energy: -791.18851878 Energy decrease: 0.00098530 ====================================================================== Norm of residual vector: 0.00118097 Convergence: 0.00922506 CPU time [min]: 0.424 Wall time [min]: 0.366 Iteration 4 CI energy: -791.18855551 Energy decrease: 0.00003673 ====================================================================== Norm of residual vector: 0.00023551 Convergence: 0.00131949 CPU time [min]: 0.431 Wall time [min]: 0.369 Iteration 5 CI energy: -791.18855677 Energy decrease: 0.00000126 ====================================================================== Norm of residual vector: 0.00006972 Convergence: 0.00036900 CPU time [min]: 0.444 Wall time [min]: 0.373 Iteration 6 CI energy: -791.18855684 Energy decrease: 0.00000007 ====================================================================== Norm of residual vector: 0.00002200 Convergence: 0.00012548 CPU time [min]: 0.450 Wall time [min]: 0.375 Iteration 7 CI energy: -791.18855685 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000479 Convergence: 0.00002742 CPU time [min]: 0.454 Wall time [min]: 0.377 Iteration 8 CI energy: -791.18855685 Energy decrease: 4.8249E-10 ====================================================================== Norm of residual vector: 0.00000086 Convergence: 0.00000914 CPU time [min]: 0.459 Wall time [min]: 0.379 Iteration 9 CI energy: -791.18855685 Energy decrease: 2.8649E-11 ====================================================================== Iteration has converged in 9 steps. Final results: Total LR-CCS energy [au]: -791.188556845731 Excitation energy [eV]: 2.3771 Excitation energy [cm^-1]: 19172.37 Absorption wavelength [nm]: 521.58 Spin multiplicity: 2 Starting right-hand LR-CC iteration for root 4 ... ====================================================================== Norm of residual vector: 0.03751229 Convergence: 1.00000000 CPU time [min]: 0.463 Wall time [min]: 0.381 Iteration 1 CI energy: -791.14631609 Energy decrease: 0.12959651 ====================================================================== Norm of residual vector: 0.01078981 Convergence: 0.25117712 CPU time [min]: 0.468 Wall time [min]: 0.382 Iteration 2 CI energy: -791.15588160 Energy decrease: 0.00956551 ====================================================================== Norm of residual vector: 0.00105969 Convergence: 0.03400523 CPU time [min]: 0.477 Wall time [min]: 0.385 Iteration 3 CI energy: -791.15619828 Energy decrease: 0.00031668 ====================================================================== Norm of residual vector: 0.00031156 Convergence: 0.00600631 CPU time [min]: 0.481 Wall time [min]: 0.387 Iteration 4 CI energy: -791.15620193 Energy decrease: 0.00000365 ====================================================================== Norm of residual vector: 0.00010027 Convergence: 0.00163685 CPU time [min]: 0.486 Wall time [min]: 0.389 Iteration 5 CI energy: -791.15620233 Energy decrease: 0.00000040 ====================================================================== Norm of residual vector: 0.00001569 Convergence: 0.00031744 CPU time [min]: 0.491 Wall time [min]: 0.391 Iteration 6 CI energy: -791.15620234 Energy decrease: 0.00000002 ====================================================================== Norm of residual vector: 0.00000290 Convergence: 0.00002882 CPU time [min]: 0.495 Wall time [min]: 0.392 Iteration 7 CI energy: -791.15620234 Energy decrease: 3.2878E-10 ====================================================================== Norm of residual vector: 0.00000067 Convergence: 0.00000575 CPU time [min]: 0.500 Wall time [min]: 0.394 Iteration 8 CI energy: -791.15620234 Energy decrease: 1.2051E-11 ====================================================================== Iteration has converged in 8 steps. Final results: Total LR-CCS energy [au]: -791.156202344756 Excitation energy [eV]: 3.2575 Excitation energy [cm^-1]: 26273.37 Absorption wavelength [nm]: 380.61 Spin multiplicity: 2 ************************ 2019-01-01 19:38:11 ************************* Normal termination of mrcc. **********************************************************************