********************************************************************** 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: Feb 4, 2018 ************************ 2018-02-24 09:25:37 ************************* Executing minp... Reading input from MINP... Input file: mem=2GB verbosity=9 basis=aug-cc-PVTZ scftype=RHF calc=CCSD charge=0 mult=1 symm=Au ntrip=1 core=corr scfmaxit=300 cctol=3 scftol=9 unit=bohr geom=xyz 2 N 0.000000000000 0.000000000000 -1.042449539133 N 0.000000000000 0.000000000000 1.042449539133 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=aug-cc-pvtz 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=mrcc cctol=3 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=13 laptol=1.d-2 lcorthr=loose lccrest=off lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off locintrf=disk maxact=off maxex=0 mem=2gb molden=on mulmet=0 mult=1 nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe naftyp= nchol=auto ndeps=1e-3 nstate=0 nsing=0 ntrip=1 occ= optalg= optmaxit=50 optetol=1e-6 optgtol=1e-4 optstol=1e-3 orblocc=off orbloco=off orblocv=off osveps=1e-3 ovirt=off 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=300 scfdiis_start=1 scfdiis_step=1 scfdtol=10 scfext=10 scfiguess=sad scflshift=off scfmaxit=300 scftype=rhf scftol=9 scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 symm=au talg=occ temp=298.15 test=off tprint=off uncontract=off unit=bohr verbosity=9 wpairtol=0.100000000E-05 ************************ 2018-02-24 09:25:37 ************************* Executing integ... Allocation of 2048.0 Mbytes of memory... Number of atoms: 2 Charge: 0 Number of electrons: 14 Number of core electrons: 4 Spin multiplicity: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 N 0.00000000 0.00000000 -1.04244954 14.003074 7 2 N 0.00000000 0.00000000 1.04244954 14.003074 7 This molecule is linear. Rotational constants [cm-1]: 1.978020412045 Point group: Dxh Computational point group: D2h Cartesian coordinates in standard orientation [bohr] 1 N 0.00000000 0.00000000 -1.04244954 2 N 0.00000000 0.00000000 1.04244954 Nuclear repulsion energy [au]: 23.502336641039 Basis set information: Maximum angular momentum: f Maximum number of contracted Gaussians: 5 Maximum number of primitive Gaussians: 11 Spherical harmonic GTOs are used. 1 N aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 2 N aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] Basis functions: 1 2 3 4 5 6 7 8 9 10 0 1N1s 1N2s 1N3s 1N4s 1N5s 1N1pz 1N1py 1N1px 1N2pz 1N2py 1 1N2px 1N3pz 1N3py 1N3px 1N4pz 1N4py 1N4px 1N1d-2 1N1d-1 1N1d0 2 1N1d+1 1N1d+2 1N2d-2 1N2d-1 1N2d0 1N2d+1 1N2d+2 1N3d-2 1N3d-1 1N3d0 3 1N3d+1 1N3d+2 1N1f-3 1N1f-2 1N1f-1 1N1f0 1N1f+1 1N1f+2 1N1f+3 1N2f-3 4 1N2f-2 1N2f-1 1N2f0 1N2f+1 1N2f+2 1N2f+3 2N1s 2N2s 2N3s 2N4s 5 2N5s 2N1pz 2N1py 2N1px 2N2pz 2N2py 2N2px 2N3pz 2N3py 2N3px 6 2N4pz 2N4py 2N4px 2N1d-2 2N1d-1 2N1d0 2N1d+1 2N1d+2 2N2d-2 2N2d-1 7 2N2d0 2N2d+1 2N2d+2 2N3d-2 2N3d-1 2N3d0 2N3d+1 2N3d+2 2N1f-3 2N1f-2 8 2N1f-1 2N1f0 2N1f+1 2N1f+2 2N1f+3 2N2f-3 2N2f-2 2N2f-1 2N2f0 2N2f+1 9 2N2f+2 2N2f+3 Maximum number of basis functions per shell: 15 Total number of basis functions: 92 Generating initial guess for the SCF calculation... CPU time [min]: 0.002 Wall time [min]: 0.002 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 19 B1g 5 B2g 11 B3g 11 Au 5 B1u 19 B2u 11 B3u 11 Calculation of overlap integrals... CPU time [min]: 0.002 Wall time [min]: 0.002 Calculation of kinetic energy integrals... CPU time [min]: 0.002 Wall time [min]: 0.002 Calculation of nuclear attraction integrals... CPU time [min]: 0.002 Wall time [min]: 0.002 Calculation of prescreening integrals... CPU time [min]: 0.006 Wall time [min]: 0.003 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.714388E-04 CPU time [min]: 0.006 Wall time [min]: 0.003 Calculation of two-electron integrals... 2% done. 22% done. 52% done. 100% done. CPU time [min]: 0.078 Wall time [min]: 0.021 ************************ 2018-02-24 09:25:39 ************************* Executing scf... @scfsetup: integrals taken from disk mrcc/integ binary format @scfsetup: calc on blockdiagonal matrices using symmetry adapted basis @scfsetup: diis switched on @scfsetup: number of steps to extrapolate from 10 @scfsetup: tolerance in energy deviation 0.100000E-08 tolerance in density deviation 0.100000E-09 @scfsetup: maximum number of iterations: 300 @scfsetup: restricted closed shell hf calc @scfsetup: starting scf from superposition of atomic densities @scfsetup: occupation set: from initial orbitals @scfsetup: diis runs from iteration: 1 @scfsetup: diis runs to iteration: 300 @scfsetup: diis runs in every iteration Allocation of 2048.0 Mbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.001 Wall time [min]: 0.001 Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. RMS of difference density: 0.06524675481130 ALPHA OCC: 3 0 0 0 0 2 1 1 BETA OCC: 3 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 1 IS -108.6478292617581616 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.004 Wall time [min]: 0.002 DIIS is running in this iteration step. RMS of [F,P]: 0.52648558111526 Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. RMS of difference density: 0.01515980611799 ALPHA OCC: 3 0 0 0 0 2 1 1 BETA OCC: 3 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 2 IS -108.9672032372700414 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.007 Wall time [min]: 0.003 DIIS is running in this iteration step. RMS of [F,P]: 0.17273530975007 Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. RMS of difference density: 0.00313213307655 ALPHA OCC: 3 0 0 0 0 2 1 1 BETA OCC: 3 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 3 IS -108.9823458064659008 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.009 Wall time [min]: 0.003 DIIS is running in this iteration step. RMS of [F,P]: 0.04319491548426 Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. RMS of difference density: 0.00061421495846 ALPHA OCC: 3 0 0 0 0 2 1 1 BETA OCC: 3 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 4 IS -108.9834521828809955 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.012 Wall time [min]: 0.004 DIIS is running in this iteration step. RMS of [F,P]: 0.01858052247080 Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. RMS of difference density: 0.00034011593712 ALPHA OCC: 3 0 0 0 0 2 1 1 BETA OCC: 3 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 5 IS -108.9835082946472653 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.014 Wall time [min]: 0.004 DIIS is running in this iteration step. RMS of [F,P]: 0.00430908259360 Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. RMS of difference density: 0.00001630427843 ALPHA OCC: 3 0 0 0 0 2 1 1 BETA OCC: 3 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 6 IS -108.9835174262989597 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.017 Wall time [min]: 0.005 DIIS is running in this iteration step. RMS of [F,P]: 0.00063008980102 Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. RMS of difference density: 0.00000429432118 ALPHA OCC: 3 0 0 0 0 2 1 1 BETA OCC: 3 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 7 IS -108.9835174486051699 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.019 Wall time [min]: 0.006 DIIS is running in this iteration step. RMS of [F,P]: 0.00004893541277 Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. RMS of difference density: 0.00000034021813 ALPHA OCC: 3 0 0 0 0 2 1 1 BETA OCC: 3 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 8 IS -108.9835174502664472 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.022 Wall time [min]: 0.006 DIIS is running in this iteration step. RMS of [F,P]: 0.00000517097405 Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. RMS of difference density: 0.00000004584717 ALPHA OCC: 3 0 0 0 0 2 1 1 BETA OCC: 3 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 9 IS -108.9835174502771906 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.024 Wall time [min]: 0.007 DIIS is running in this iteration step. RMS of [F,P]: 0.00000028816141 Reorthogonalization of orbitals ... Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. RMS of difference density: 0.00000000700718 ALPHA OCC: 3 0 0 0 0 2 1 1 BETA OCC: 3 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 10 IS -108.9835174502773896 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.027 Wall time [min]: 0.008 DIIS is running in this iteration step. RMS of [F,P]: 0.00000004682343 Reorthogonalization of orbitals ... Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. RMS of difference density: 0.00000000056327 ALPHA OCC: 3 0 0 0 0 2 1 1 BETA OCC: 3 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 11 IS -108.9835174502772901 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.029 Wall time [min]: 0.008 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000306823 Reorthogonalization of orbitals ... Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. RMS of difference density: 0.00000000004280 ALPHA OCC: 3 0 0 0 0 2 1 1 BETA OCC: 3 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 12 IS -108.9835174502773754 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! Ag B1g B2g B3g Au B1u B2u B3u FINAL ALPHA OCC: 3 0 0 0 0 2 1 1 FINAL BETA OCC: 3 0 0 0 0 2 1 1 ***FINAL HARTREE-FOCK ENERGY: -108.9835174502773754 [AU] Orbital energies [au]: Irrep Alpha Beta 1 Ag -15.687569 -15.687569 2 B1u -15.684143 -15.684143 3 Ag -1.468458 -1.468458 4 B1u -0.781596 -0.781596 5 Ag -0.634130 -0.634130 6 B3u -0.612156 -0.612156 7 B2u -0.612156 -0.612156 8 B1u 0.082744 0.082744 9 B3g 0.116408 0.116408 10 B2g 0.116408 0.116408 11 Ag 0.116982 0.116982 12 B3u 0.125452 0.125452 13 B2u 0.125452 0.125452 14 Ag 0.160213 0.160213 15 B3g 0.207650 0.207650 16 B2g 0.207650 0.207650 17 B1u 0.281317 0.281317 18 B1g 0.413285 0.413285 19 Ag 0.413285 0.413285 20 Ag 0.479120 0.479120 21 B1u 0.531328 0.531328 22 B2u 0.569129 0.569129 23 B3u 0.569129 0.569129 24 B3g 0.578499 0.578499 25 B2g 0.578499 0.578499 26 Au 0.582043 0.582043 27 B1u 0.582043 0.582043 28 B2u 0.732027 0.732027 29 B3u 0.732027 0.732027 30 B1u 0.743256 0.743256 31 Ag 0.760353 0.760353 32 B3g 1.048290 1.048290 33 B2g 1.048290 1.048290 34 B1u 1.074385 1.074385 35 Ag 1.219436 1.219436 36 Ag 1.341890 1.341890 37 B1g 1.341890 1.341890 38 B2u 1.371624 1.371624 39 B3u 1.371624 1.371624 40 B3u 1.472399 1.472399 41 B2u 1.472399 1.472399 42 Au 1.571385 1.571385 43 B1u 1.571385 1.571385 44 B1u 1.601864 1.601864 45 Ag 1.697433 1.697433 46 B1g 1.701540 1.701540 47 Ag 1.701540 1.701540 48 B3g 1.718864 1.718864 49 B2g 1.718864 1.718864 50 B2g 1.723101 1.723101 51 B3g 1.723101 1.723101 52 B1u 1.992567 1.992567 53 B2u 2.156336 2.156336 54 B3u 2.156336 2.156336 55 Au 2.311777 2.311777 56 B1u 2.311777 2.311777 57 B3g 2.435210 2.435210 58 B2g 2.435210 2.435210 59 B1u 2.749148 2.749148 60 Ag 2.792890 2.792890 61 B3u 3.290486 3.290486 62 B2u 3.290486 3.290486 63 Ag 4.010886 4.010886 64 B2g 4.279954 4.279954 65 B3g 4.279954 4.279954 66 Ag 4.398631 4.398631 67 B1g 4.398631 4.398631 68 B1u 4.506985 4.506985 69 B3u 4.523837 4.523837 70 B2u 4.523837 4.523837 71 Ag 4.550141 4.550141 72 B2u 4.663355 4.663355 73 B3u 4.663355 4.663355 74 B3g 5.039066 5.039066 75 B2g 5.039066 5.039066 76 B1g 5.073893 5.073893 77 Ag 5.073893 5.073893 78 Au 5.155493 5.155493 79 B1u 5.155493 5.155493 80 B1u 5.181931 5.181931 81 B2g 5.413062 5.413062 82 B3g 5.413062 5.413062 83 B3u 5.585360 5.585360 84 B2u 5.585360 5.585360 85 Au 5.734165 5.734165 86 B1u 5.734165 5.734165 87 Ag 6.706591 6.706591 88 B1u 6.755709 6.755709 89 B2g 6.854453 6.854453 90 B3g 6.854453 6.854453 91 Ag 10.878683 10.878683 92 B1u 19.003907 19.003907 RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2018-02-24 09:25:39 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Sat 24 Feb 09:25:39 CET 2018 Allocated memory: 2048 Mb RHF calculation! integral transforamtion: AOs ------ MOs # of basis functions, # of int. blocks 92 1 100 % second part 100 % integral transformation is completed! CPU and WC time 9.22 16.42 AOs -> MOs Integrals are written to fort.55 Sat 24 Feb 09:25:59 CET 2018 ovirt terminated normally ************************ 2018-02-24 09:26:00 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 14 Number of diagrams in T^2 equations: 31 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Number of floating-point operations per iteration step: 4.5409E+08 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 6919.0 Number of intermediates: 84 Number of intermediates to be stored: 36 Length of intermediate file (Mbytes): 156.9 ************************ 2018-02-24 09:26:00 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of1024.0 Mbytes of memory... Number of spinorbitals: 184 Number of alpha electrons: 7 Number of beta electrons: 7 z-component of spin: 0.0 Spatial symmetry: 5 Convergence criterion: 1.0E-03 Spatial symmetry of ground state: 1 Construction of occupation graphs... Number of 0 -fold excitations: 0 Number of 1 -fold excitations: 94 Number of 2 -fold excitations: 58712 Total number of configurations: 58806 Number of ground state excitations: Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 204 Number of 2 -fold excitations: 67387 Total number of configurations: 67592 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 120.7 ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 67.1803 559.2804 Integer: 4.1118 Total: 71.2920 563.3922 ************************ 2018-02-24 09:26:00 ************************* Executing mrcc... ********************************************************************** LR-CCSD calculation OpenMP parallel version is running. Number of CPUs: 4 Allocation of 559.3 Mbytes of memory... Number of spinorbitals: 184 Number of alpha electrons: 7 Number of beta electrons: 7 z-component of spin: 0.0 Spatial symmetry: 5 Convergence criterion: 1.0E-03 Spatial symmetry of ground state: 1 Construction of occupation graphs... Number of excitations for irrep 1: Number of 0-fold excitations: 1 Number of 1-fold excitations: 204 Number of 2-fold excitations: 67387 Total number of determinants: 67592 Number of excitations for irrep 5: Number of 0-fold excitations: 0 Number of 1-fold excitations: 94 Number of 2-fold excitations: 58712 Total number of determinants: 58806 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 120.7 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -108.983517450277 Calculation of diagonal elements of Hamiltonian... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 1.70375013 CPU time [min]: 0.257 Wall time [min]: 0.142 Iteration 1 CC energy: -109.39444228 Energy decrease: 0.41092483 ====================================================================== Norm of residual vector: 0.25818659 CPU time [min]: 0.455 Wall time [min]: 0.216 Iteration 2 CC energy: -109.37716543 Energy decrease: 0.01727685 ====================================================================== Norm of residual vector: 0.06445323 CPU time [min]: 0.656 Wall time [min]: 0.274 Iteration 3 CC energy: -109.39013128 Energy decrease: 0.01296584 ====================================================================== Norm of residual vector: 0.01734034 CPU time [min]: 0.852 Wall time [min]: 0.354 Iteration 4 CC energy: -109.39153091 Energy decrease: 0.00139963 ====================================================================== Norm of residual vector: 0.00487600 CPU time [min]: 1.028 Wall time [min]: 0.403 Iteration 5 CC energy: -109.39149882 Energy decrease: 0.00003209 ====================================================================== Norm of residual vector: 0.00130845 CPU time [min]: 1.232 Wall time [min]: 0.464 Iteration 6 CC energy: -109.39153930 Energy decrease: 0.00004047 ====================================================================== Norm of residual vector: 0.00029977 CPU time [min]: 1.407 Wall time [min]: 0.516 Iteration 7 CC energy: -109.39153873 Energy decrease: 0.00000057 ====================================================================== Iteration has converged in 7 steps. Final results: Total CCSD energy [au]: -109.391538728779 Total MP2 energy [au]: -109.394442276755 Spin multiplicity: 1 Starting right-hand LR-CC iteration for root 2 ... ====================================================================== Norm of residual vector: 0.48862598 Convergence: 1.00000000 CPU time [min]: 1.537 Wall time [min]: 0.556 Iteration 1 CI energy: -108.84393884 Energy decrease: 0.54759988 ====================================================================== Norm of residual vector: 0.66624601 Convergence: 0.53620868 CPU time [min]: 1.638 Wall time [min]: 0.585 Iteration 2 CI energy: -108.89992648 Energy decrease: 0.05598764 ====================================================================== Norm of residual vector: 0.34506309 Convergence: 0.33571357 CPU time [min]: 1.759 Wall time [min]: 0.622 Iteration 3 CI energy: -108.98889820 Energy decrease: 0.08897172 ====================================================================== Norm of residual vector: 0.25509334 Convergence: 0.34390085 CPU time [min]: 1.865 Wall time [min]: 0.653 Iteration 4 CI energy: -109.03609584 Energy decrease: 0.04719764 ====================================================================== Norm of residual vector: 0.06600447 Convergence: 0.11590287 CPU time [min]: 1.974 Wall time [min]: 0.685 Iteration 5 CI energy: -109.05821135 Energy decrease: 0.02211551 ====================================================================== Norm of residual vector: 0.05697726 Convergence: 0.08309535 CPU time [min]: 2.084 Wall time [min]: 0.716 Iteration 6 CI energy: -109.06114447 Energy decrease: 0.00293312 ====================================================================== Norm of residual vector: 0.04376942 Convergence: 0.05445704 CPU time [min]: 2.192 Wall time [min]: 0.748 Iteration 7 CI energy: -109.06335155 Energy decrease: 0.00220708 ====================================================================== Norm of residual vector: 0.19979037 Convergence: 0.08550893 CPU time [min]: 2.306 Wall time [min]: 0.778 Iteration 8 CI energy: -108.75049754 Energy decrease: 0.31285400 ====================================================================== Norm of residual vector: 0.06414354 Convergence: 0.10121533 CPU time [min]: 2.432 Wall time [min]: 0.811 Iteration 9 CI energy: -108.76442950 Energy decrease: 0.01393195 ====================================================================== Norm of residual vector: 0.01775513 Convergence: 0.02750362 CPU time [min]: 2.580 Wall time [min]: 0.850 Iteration 10 CI energy: -108.76594204 Energy decrease: 0.00151254 ====================================================================== Norm of residual vector: 0.01191620 Convergence: 0.01442059 CPU time [min]: 2.692 Wall time [min]: 0.881 Iteration 11 CI energy: -108.76609504 Energy decrease: 0.00015300 ====================================================================== Norm of residual vector: 0.02245013 Convergence: 0.02940292 CPU time [min]: 2.793 Wall time [min]: 0.910 Iteration 12 CI energy: -108.76638957 Energy decrease: 0.00029453 ====================================================================== Norm of residual vector: 0.03391051 Convergence: 0.05044335 CPU time [min]: 2.897 Wall time [min]: 0.939 Iteration 13 CI energy: -108.76742121 Energy decrease: 0.00103164 ====================================================================== Norm of residual vector: 0.02814714 Convergence: 0.00311180 CPU time [min]: 3.015 Wall time [min]: 0.972 Iteration 14 CI energy: -109.06585910 Energy decrease: 0.29843788 ====================================================================== Norm of residual vector: 0.04575718 Convergence: 0.04223955 CPU time [min]: 3.125 Wall time [min]: 1.003 Iteration 15 CI energy: -109.03140332 Energy decrease: 0.03445578 ====================================================================== Norm of residual vector: 0.01243537 Convergence: 0.02111570 CPU time [min]: 3.241 Wall time [min]: 1.036 Iteration 16 CI energy: -109.03223262 Energy decrease: 0.00082931 ====================================================================== Norm of residual vector: 0.00322381 Convergence: 0.00596244 CPU time [min]: 3.346 Wall time [min]: 1.066 Iteration 17 CI energy: -109.03234634 Energy decrease: 0.00011372 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 1.5909E-03 CPU time [min]: 3.464 Wall time [min]: 1.099 Iteration 18 CI energy: -109.03237246 Energy decrease: 0.00002612 ====================================================================== Iteration has converged in 18 steps. Final results: Total LR-CCSD energy [au]: -109.032372456854 Excitation energy [eV]: 9.7734 Excitation energy [cm^-1]: 78827.89 Absorption wavelength [nm]: 126.86 Spin multiplicity: 3 ************************ 2018-02-24 09:27:06 ************************* Normal termination of mrcc. **********************************************************************