********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Reka A. Horvath 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: March 18, 2022 ************************ 2022-03-30 14:56:03 ************************* Executing minp... Reading input from MINP... Input file: basis=aug-cc-pVDZ calc=CCSDT(Q) scftype=ROHF mult=2 charge=0 mem=32GB cctol=8 scftol=10 geom xyz 9 -1.0 H -0.10149097 -1.03633805 0.36643410 H -0.42881000 0.04070368 -1.01638384 H -0.61347990 0.64796015 0.64989306 H 2.08460786 -0.20078248 -0.64982023 H 1.89993795 0.40647401 1.01645665 H 1.57261892 1.48351572 -0.36636130 C 0.00000000 0.00000000 0.00000000 C 1.47112796 0.44717768 0.00007281 F -1.26562869 1.33676255 1.34075021 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 agrid_pssp=ld0006-ld0194 agrid_pssp_sm=ld0006-ld0074 basis=aug-cc-pvdz basis_sm=none basopt=off bfbasis=none bfgsmem=10 bfgstol=1.0d-3 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=ccsdt(q) ccmaxit=50 ccprog=mrcc ccsdalg=disk ccsdmkl=seq ccsdrest=off ccsdthreads=2 cctol=8 charge=0 cialg=disk ciguess=off cmpgrp=auto comprest=off core=frozen corembed=off csapprox=off cvs=off dboc=off delocsomofact= dendec=cholesky dens=0 dfalg=lineq dfbasis_cab=none dfbasis_cor=none dfbasis_scf=none dfbasis_scf_sm=none dfintran=ovirt dft=off dhexc=adc(2) diag=david docc= domrad=10.d0 drpaalg=fit dual=off dual_df=off ecp=auto edisp=off edisp_embed=off embed=off etemp=300 epert=none eps= espcharge=off excrad=0.d0 excrad_fin=0.000000000D+00 fitting=coulomb fmm=off fmmord=8 freq=off gamma=1.d0 gauss=spher geom=xyz gopt=off ghost=none gtol=7 grdens=off gridbatch_cos=2000 grtol=10 guido_ct=off hamilton=dc iface=none intalg=auto itol=14 laptol=1.d-2 lccoporder=trffirst lcorthr=normal lccrest=off lmp2dens=on lnoepso=0.d0 lnoepsv=1e-6 boysalg=jacobi localcc=off localcorrsymm=off locintrf=disk mact= maxact=off maxdim=100 maxex=0 maxmicroit=100 mcscfiguess=hf mem=32gb mmprog= molden=on mpitasks=1 mulmet=0 mult=2 nacto=0 nactv=0 naf_amp=1.d-2 naf_cor=off naf_scf=off nafalg=albe naftyp= nchol=auto ndeps=1e-3 nstate=1 nsing=0 nto=off ntrip=0 occ= occri=off oniom=off oniom_eechg=off oniom_pcm=off oniom_qcorr=off optalg= optmaxit=50 optetol=1e-6 optex=0 optgtol=1e-4 optstol=1e-3 orblocc=off orbloce=off orbloco=off orblocv=off orblocguess=cholesky osveps=1e-3 ovirt=off ovltol=1e-7 ovosnorb=80.0 pcm=off popul=off pressure=100000 pssp=off ptfreq=0.0 ptthreads=2 qro=off qscf=off qmmm=off redcost_exc=off redcost_tddft=off refdet=none rest=0 rgrid=log3 rism=off rohfcore=semicanonical rohftype=semicanonical scfalg=auto scf_conv=auto scfdamp=0.0d0 scfdamp_mode=off scfdamp_end=50 scfdamp_dampstep=0.d0 scfdamp_dtol=0.0d0 scfdamp_maxfact=0.0d0 scfdamp_minfact=0.0d0 scfdiis=on scfdiis_dtol=0.0d0 scfdiis_end=50 scfdiis_start=2 scfdiis_step=1 scfdiis_watch=off scfdiis_wrange=10 scfdiis_wlimit=5 scfdiis_delmax=2 scfdtol=11 scfext=10 scfguessdens= scfiguess=sad scfloc=off scflshift=0.20 scflshift_end=8 scflshift_dtol=0.0 scflshift_gaptol=0.20 scfmaxit=50 scftype=rohf scftol=10 scspe=1.d0 scsph=1.d0 scsps=1.2d0 scsps_t=1.2d0 scspt=0.33333333333333 scspt_t=0.33333333333333 scspv=1.d0 spairtol=1e-4 sqmprog= subminp=top symm= talg=occ temp=298.15 test=off theodore=off tlmo=0.999 tpao=0.94 tprint=off uncontract=off unit=angs usedisk=2 verbosity=2 wpairtol=0.100000000E-05 ************************ 2022-03-30 14:56:04 ************************* Executing integ... Allocation of 32.0 Gbytes of memory... Number of atoms: 9 Charge: 0 Number of electrons: 27 Number of core electrons: 6 Spin multiplicity: 2 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 H -0.19179014 -1.95839509 0.69246009 1.007825 1 2 H -0.81033346 0.07691881 -1.92068710 1.007825 1 3 H -1.15930899 1.22446722 1.22811989 1.007825 1 4 H 3.93933793 -0.37942390 -1.22798227 1.007825 1 5 H 3.59036238 0.76812456 1.92082469 1.007825 1 6 H 2.97181906 2.80343841 -0.69232252 1.007825 1 7 C 0.00000000 0.00000000 0.00000000 12.000000 6 8 C 2.78002894 0.84504334 0.00013759 12.000000 6 9 F -2.39169160 2.52611511 2.53365070 18.998403 9 This molecule is an asymmetric top. Rotational constants [cm-1]: 0.956467085104 0.174929384512 0.156691774100 Point group: C1 Computational point group: C1 Cartesian coordinates in standard orientation [bohr] 1 H 1.11172653 2.49716336 -1.68475784 2 H 1.11172664 2.49716318 1.68475796 3 H -1.00114149 0.48444968 0.00000000 4 H 4.85891737 -0.02625100 -0.00000004 5 H 2.74604922 -2.03896450 -1.68475794 6 H 2.74604935 -2.03896465 1.68475785 7 C 0.92682845 1.28102214 0.00000000 8 C 2.93094743 -0.82282346 -0.00000000 9 F -3.05063532 -0.36233237 0.00000000 Nuclear repulsion energy [au]: 74.868662050542 Basis set information: Maximum angular momentum: d Maximum number of contracted Gaussians: 4 Maximum number of primitive Gaussians: 10 Spherical harmonic GTOs are used. 1 H aug-cc-pvdz [ 5s 2p | 3s 2p ] 2 H aug-cc-pvdz [ 5s 2p | 3s 2p ] 3 H aug-cc-pvdz [ 5s 2p | 3s 2p ] 4 H aug-cc-pvdz [ 5s 2p | 3s 2p ] 5 H aug-cc-pvdz [ 5s 2p | 3s 2p ] 6 H aug-cc-pvdz [ 5s 2p | 3s 2p ] 7 C aug-cc-pvdz [ 10s 5p 2d | 4s 3p 2d ] 8 C aug-cc-pvdz [ 10s 5p 2d | 4s 3p 2d ] 9 F aug-cc-pvdz [ 10s 5p 2d | 4s 3p 2d ] Total number of basis functions: 123 Initializing the SAD routines for the initial guess... Checking the files required for the initial guess... Density files have not been found for the initial guess. Generating SCFDENSITIES.H.aug-cc-pvdz.0 Generating SCFDENSITIES.C.aug-cc-pvdz.0 Generating SCFDENSITIES.F.aug-cc-pvdz.0 CPU time [min]: 0.072 Wall time [min]: 0.027 Character table for point group C1: E A 1 Number of basis functions per irrep: A 123 Calculation of overlap integrals... CPU time [min]: 0.072 Wall time [min]: 0.027 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.187099E-03 CPU time [min]: 0.075 Wall time [min]: 0.027 Calculation of kinetic energy integrals... CPU time [min]: 0.075 Wall time [min]: 0.027 Calculation of nuclear attraction integrals... CPU time [min]: 0.075 Wall time [min]: 0.027 Calculation of prescreening integrals... CPU time [min]: 0.090 Wall time [min]: 0.028 Calculation of two-electron integrals... 1% done. 16% done. 29% done. 44% done. 71% done. 100% done. CPU time [min]: 1.527 Wall time [min]: 0.088 ************************ 2022-03-30 14:56:09 ************************* Executing scf... Allocation of 32.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.012 Wall time [min]: 0.004 RMS of [F,P]: 0.02106157728177 RMS of total difference density: 0.03664741145061 RMS of open-shell difference density: 0.00983571096467 Gap [au]: 0.32614180 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 1 IS -177.8679629485783380 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.096 Wall time [min]: 0.010 RMS of [F,P]: 0.01261955411690 RMS of total difference density: 0.02674191593757 RMS of open-shell difference density: 0.01151204723993 Gap [au]: 0.29326067 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 2 IS -178.2618634542877203 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.182 Wall time [min]: 0.016 RMS of [F,P]: 0.01557288753831 RMS of total difference density: 0.01342607677715 RMS of open-shell difference density: 0.00593515849470 Gap [au]: 0.30534843 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 3 IS -178.1273356584704004 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.268 Wall time [min]: 0.022 RMS of [F,P]: 0.00149180268434 RMS of total difference density: 0.00285082469398 RMS of open-shell difference density: 0.00181384451243 Gap [au]: 0.28861485 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 4 IS -178.5561024690989314 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.354 Wall time [min]: 0.028 RMS of [F,P]: 0.00075238452641 RMS of total difference density: 0.00098940575836 RMS of open-shell difference density: 0.00065130366986 Gap [au]: 0.27488936 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 5 IS -178.5642617021778733 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.440 Wall time [min]: 0.034 RMS of [F,P]: 0.00032468866950 RMS of total difference density: 0.00048346573871 RMS of open-shell difference density: 0.00044982993797 Gap [au]: 0.27969116 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 6 IS -178.5658021972905942 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.526 Wall time [min]: 0.039 RMS of [F,P]: 0.00024348922374 RMS of total difference density: 0.00047360444959 RMS of open-shell difference density: 0.00048670770438 Gap [au]: 0.28224778 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 7 IS -178.5662840549437647 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.612 Wall time [min]: 0.045 RMS of [F,P]: 0.00016445369852 RMS of total difference density: 0.00068142559205 RMS of open-shell difference density: 0.00069769370826 Gap [au]: 0.28648491 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 8 IS -178.5666334635474470 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.698 Wall time [min]: 0.051 RMS of [F,P]: 0.00006578037993 RMS of total difference density: 0.00022138812037 RMS of open-shell difference density: 0.00021467282149 Gap [au]: 0.28902772 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 9 IS -178.5668904800093060 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.784 Wall time [min]: 0.057 RMS of [F,P]: 0.00000659282296 RMS of total difference density: 0.00002105144731 RMS of open-shell difference density: 0.00001506245137 Gap [au]: 0.28883784 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 10 IS -178.5669109663644747 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.870 Wall time [min]: 0.063 RMS of [F,P]: 0.00000332191609 RMS of total difference density: 0.00001010470701 RMS of open-shell difference density: 0.00000900862600 Gap [au]: 0.28893039 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 11 IS -178.5669111430684950 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.956 Wall time [min]: 0.069 RMS of [F,P]: 0.00000047724522 RMS of total difference density: 0.00000236004526 RMS of open-shell difference density: 0.00000212016892 Gap [au]: 0.28893384 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 12 IS -178.5669111884101028 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 1.042 Wall time [min]: 0.075 RMS of [F,P]: 0.00000024189679 RMS of total difference density: 0.00000170504962 RMS of open-shell difference density: 0.00000169411267 Gap [au]: 0.28893523 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 13 IS -178.5669111925348886 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 1.128 Wall time [min]: 0.081 RMS of [F,P]: 0.00000015753383 RMS of total difference density: 0.00000140778415 RMS of open-shell difference density: 0.00000137219524 Gap [au]: 0.28893242 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 14 IS -178.5669111946568819 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 1.214 Wall time [min]: 0.086 RMS of [F,P]: 0.00000010701114 RMS of total difference density: 0.00000093587133 RMS of open-shell difference density: 0.00000097985210 Gap [au]: 0.28893500 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 15 IS -178.5669111958728195 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 1.300 Wall time [min]: 0.092 RMS of [F,P]: 0.00000003291438 RMS of total difference density: 0.00000027451318 RMS of open-shell difference density: 0.00000027177029 Gap [au]: 0.28893464 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 16 IS -178.5669111962778572 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 1.386 Wall time [min]: 0.098 RMS of [F,P]: 0.00000001097634 RMS of total difference density: 0.00000009027561 RMS of open-shell difference density: 0.00000008656351 Gap [au]: 0.28893423 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 17 IS -178.5669111962979230 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 1.472 Wall time [min]: 0.104 RMS of [F,P]: 0.00000000485182 RMS of total difference density: 0.00000002241239 RMS of open-shell difference density: 0.00000002108645 Gap [au]: 0.28893435 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 18 IS -178.5669111962985482 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 1.559 Wall time [min]: 0.110 RMS of [F,P]: 0.00000000086393 RMS of total difference density: 0.00000000602193 RMS of open-shell difference density: 0.00000000560297 Gap [au]: 0.28893436 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 19 IS -178.5669111962988609 [AU] ====================================================================== ITERATION STEP 20 CPU time [min]: 1.645 Wall time [min]: 0.116 RMS of [F,P]: 0.00000000029324 RMS of total difference density: 0.00000000345520 RMS of open-shell difference density: 0.00000000331194 Gap [au]: 0.28893437 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 20 IS -178.5669111962988040 [AU] ====================================================================== ITERATION STEP 21 CPU time [min]: 1.731 Wall time [min]: 0.122 RMS of [F,P]: 0.00000000008549 RMS of total difference density: 0.00000000105076 RMS of open-shell difference density: 0.00000000100367 Gap [au]: 0.28893437 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 21 IS -178.5669111962986619 [AU] ====================================================================== ITERATION STEP 22 CPU time [min]: 1.817 Wall time [min]: 0.128 RMS of [F,P]: 0.00000000002403 RMS of total difference density: 0.00000000021746 RMS of open-shell difference density: 0.00000000020347 Gap [au]: 0.28893437 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 22 IS -178.5669111962988609 [AU] ====================================================================== ITERATION STEP 23 CPU time [min]: 1.903 Wall time [min]: 0.134 RMS of [F,P]: 0.00000000000446 RMS of total difference density: 0.00000000006247 RMS of open-shell difference density: 0.00000000005821 Gap [au]: 0.28893437 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 23 IS -178.5669111962989462 [AU] ====================================================================== ITERATION STEP 24 CPU time [min]: 1.989 Wall time [min]: 0.139 RMS of [F,P]: 0.00000000000160 RMS of total difference density: 0.00000000001704 RMS of open-shell difference density: 0.00000000001593 Gap [au]: 0.28893437 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 24 IS -178.5669111962988893 [AU] ====================================================================== ITERATION STEP 25 CPU time [min]: 2.075 Wall time [min]: 0.145 RMS of [F,P]: 0.00000000000032 RMS of total difference density: 0.00000000000410 RMS of open-shell difference density: 0.00000000000389 Gap [au]: 0.28893437 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 25 IS -178.5669111962988040 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A FINAL ALPHA OCC: 14 FINAL BETA OCC: 13 ***FINAL HARTREE-FOCK ENERGY: -178.5669111962988040 [AU] ***SEMICANONICAL ROHF ENERGY: -178.5669111962988040 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2022-03-30 14:56:19 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation 2022. márc. 30., szerda, 14:56:19 CEST Allocated memory: 32768 Mb UHF calculation! integral transformation: AOs --- MOs (alpha-alpha) # of basis functions, # of int. blocks 123 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ------ MOs (beta-beta) # of basis functions, # of int. blocks 123 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ----- MOs (alpha-beta) # of basis functions, # of int. blocks 123 1 integral transformation ======================================== 2022. márc. 30., szerda, 14:59:21 CEST ovirt terminated normally ************************ 2022-03-30 14:59:21 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 15 Number of diagrams in T^2 equations: 38 Number of diagrams in T^3 equations: 50 Number of diagrams in T^4 equations: 5 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Number of floating-point operations per iteration step: 5.3068E+15 Probable CPU time per iteration step (hours): 53068.05 Required memory (Mbytes): 4257523.8 Number of intermediates: 81 Number of intermediates to be stored: 31 Length of intermediate file (Mbytes): 9041.8 ************************ 2022-03-30 14:59:21 ************************* Executing xmrcc... ********************************************************************** CC(3)(4) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 240 Number of alpha electrons: 11 Number of beta electrons: 10 Spin multiplicity: 2 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: 2299 Number of 2 -fold excitations: 1912405 Number of 3 -fold excitations: 740100735 Total number of configurations: 742015440 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 6228.2 ====================================================================== Spin case 1 Alpha: 0 Beta: 4 Number of excitations: 1212368850 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source xmrcc 00000000010F93AA Unknown Unknown Unknown xmrcc 00000000010E83F0 Unknown Unknown Unknown xmrcc 0000000000441491 Unknown Unknown Unknown xmrcc 000000000043BD8C Unknown Unknown Unknown xmrcc 000000000041BFC4 Unknown Unknown Unknown xmrcc 00000000004064A9 Unknown Unknown Unknown xmrcc 0000000000400DF2 Unknown Unknown Unknown xmrcc 00000000011BDB79 Unknown Unknown Unknown xmrcc 0000000000400CCA Unknown Unknown Unknown Fatal error in exec xmrcc. Program will stop. ************************ 2022-03-30 14:59:23 ************************* Error at the termination of mrcc. **********************************************************************