-rwxr-xr-x 1 stevecoy stevecoy 27030 Jun 4 07:41 GENBAS lrwxrwxrwx 1 stevecoy stevecoy 33 Jun 4 07:43 MINP -> /home2/stevecoy/mr/Mlib/mr/ScO.mr ********************************************************************** 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 ************************ 2023-06-04 07:43:02 ************************* Executing minp... Reading input from MINP... Input file: # CCSD ScO basis=aug-cc-pwCVTZ calc=CCSD mem=26000MB charge=0 mult=2 unit=bohr geom SC O 1 R1 R1=3.18 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 agrid_pssp=ld0006-ld0194 agrid_pssp_sm=ld0006-ld0074 basis=aug-cc-pwcvtz 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=ccsd ccmaxit=50 ccprog=ccsd ccsdalg=disk ccsdmkl=seq ccsdrest=trf ccsdthreads=2 cctol=6 charge=0 cialg=auto 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=zmat gopt=off ghost=none gtol=7 grdens=off gridbatch_cos=2000 grtol=10 guido_ct=off hamilton=dc iface=none intalg=auto itol=10 laptol=1.d-2 lccoporder=trffirst lcorthr=normal lccrest=off lmp2dens=on lnoepso=0.d0 lnoepsv=5e-5 boysalg=jacobi localcc=off localcorrsymm=off locintrf=disk mact= maxact=off maxdim=100 maxex=0 maxmicroit=100 mcscfiguess=hf mem=26000mb 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=7 scfext=10 scfguessdens= scfiguess=sad scfloc=off scflshift=0.20 scflshift_end=8 scflshift_dtol=0.0 scflshift_gaptol=0.20 scfmaxit=50 scftype=uhf scftol=6 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=bohr usedisk=2 verbosity=2 wpairtol=0.100000000E-05 ************************ 2023-06-04 07:43:02 ************************* Executing integ... Allocation of 25.4 Gbytes of memory... Number of atoms: 2 Charge: 0 Number of electrons: 29 Number of core electrons: 20 Spin multiplicity: 2 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 Sc 0.00000000 0.00000000 0.00000000 44.955910 21 2 O 3.18000000 0.00000000 0.00000000 15.994915 8 This molecule is linear. Rotational constants [cm-1]: 0.504604196674 Point group: Cxv Computational point group: C2v Cartesian coordinates in standard orientation [bohr] 1 Sc 0.00000000 0.00000000 -0.83450599 2 O 0.00000000 0.00000000 2.34549401 Nuclear repulsion energy [au]: 52.830188679245 Basis set information: Maximum angular momentum: g Maximum number of contracted Gaussians: 10 Maximum number of primitive Gaussians: 23 Spherical harmonic GTOs are used. 1 Sc aug-cc-pwcvtz [ 23s 19p 11d 4f 3g | 10s 9p 7d 4f 3g ] 2 O aug-cc-pwcvtz [ 13s 8p 4d 2f | 7s 6p 4d 2f ] Total number of basis functions: 186 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.Sc.aug-cc-pwcvtz.0 Generating SCFDENSITIES.O.aug-cc-pwcvtz.0 CPU time [min]: 0.009 Wall time [min]: 0.027 Character table for point group C2v: E C2 Qh Qv A1 1 1 1 1 B1 1 -1 1 -1 B2 1 -1 -1 1 A2 1 1 -1 -1 Number of basis functions per irrep: A1 75 B1 44 B2 44 A2 23 Calculation of overlap integrals... CPU time [min]: 0.009 Wall time [min]: 0.027 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.236979E-04 CPU time [min]: 0.009 Wall time [min]: 0.027 Calculation of kinetic energy integrals... CPU time [min]: 0.009 Wall time [min]: 0.027 Calculation of nuclear attraction integrals... CPU time [min]: 0.009 Wall time [min]: 0.027 Calculation of prescreening integrals... CPU time [min]: 0.066 Wall time [min]: 0.046 Calculation of two-electron integrals... 2% done. 22% done. 45% done. 73% done. 100% done. CPU time [min]: 0.849 Wall time [min]: 0.307 ************************ 2023-06-04 07:43:21 ************************* Executing scf... Allocation of 25.4 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.004 Wall time [min]: 0.004 RMS of alpha [F,P] : 0.01683342610665 RMS of beta [F,P] : 0.02596777537020 RMS of alpha difference density: 0.03758189429886 RMS of beta difference density: 0.03082419217978 Gap [au]: 0.11437482 ALPHA OCC: 9 3 3 0 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 1 IS -833.7742640388432847 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.016 Wall time [min]: 0.010 RMS of alpha [F,P] : 0.01671562568454 RMS of beta [F,P] : 0.01879950172279 RMS of alpha difference density: 0.03837320453663 RMS of beta difference density: 0.03482591769412 Gap [au]: 0.09197508 ALPHA OCC: 9 3 3 0 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 2 IS -833.6353523148941349 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.029 Wall time [min]: 0.016 RMS of alpha [F,P] : 0.01557720630729 RMS of beta [F,P] : 0.01636163761542 RMS of alpha difference density: 0.01420564207661 RMS of beta difference density: 0.01423005338011 Gap [au]: 0.13813128 ALPHA OCC: 9 3 3 0 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 3 IS -833.8753249177732414 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.042 Wall time [min]: 0.022 RMS of alpha [F,P] : 0.00349806231104 RMS of beta [F,P] : 0.00377838425833 RMS of alpha difference density: 0.00531313599808 RMS of beta difference density: 0.00511766769428 Gap [au]: 0.24235855 ALPHA OCC: 9 3 3 0 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 4 IS -834.5728638512764519 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.054 Wall time [min]: 0.028 RMS of alpha [F,P] : 0.00093065587136 RMS of beta [F,P] : 0.00103826719761 RMS of alpha difference density: 0.00346299692783 RMS of beta difference density: 0.00246444824410 Gap [au]: 0.24523511 ALPHA OCC: 9 3 3 0 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 5 IS -834.6346009781825614 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.067 Wall time [min]: 0.034 RMS of alpha [F,P] : 0.00034293326203 RMS of beta [F,P] : 0.00058080207913 RMS of alpha difference density: 0.00302373629324 RMS of beta difference density: 0.00223704551337 Gap [au]: 0.24734982 ALPHA OCC: 9 3 3 0 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 6 IS -834.6549886495685087 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.080 Wall time [min]: 0.040 RMS of alpha [F,P] : 0.00025574412844 RMS of beta [F,P] : 0.00030626249753 RMS of alpha difference density: 0.00175067694639 RMS of beta difference density: 0.00141316768405 Gap [au]: 0.24958917 ALPHA OCC: 9 3 3 0 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 7 IS -834.6649596923608669 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.092 Wall time [min]: 0.046 RMS of alpha [F,P] : 0.00011123568166 RMS of beta [F,P] : 0.00010578456944 RMS of alpha difference density: 0.00039687871526 RMS of beta difference density: 0.00044803321267 Gap [au]: 0.24859002 ALPHA OCC: 9 3 3 0 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 8 IS -834.6677646093528438 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.105 Wall time [min]: 0.052 RMS of alpha [F,P] : 0.00014721018289 RMS of beta [F,P] : 0.00013072066729 RMS of alpha difference density: 0.00039020209024 RMS of beta difference density: 0.00025825070655 Gap [au]: 0.24960429 ALPHA OCC: 9 3 3 0 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 9 IS -834.6680173376371386 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.117 Wall time [min]: 0.058 RMS of alpha [F,P] : 0.00006606879392 RMS of beta [F,P] : 0.00006432295578 RMS of alpha difference density: 0.00015027156951 RMS of beta difference density: 0.00019891915994 Gap [au]: 0.24936400 ALPHA OCC: 9 3 3 0 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 10 IS -834.6681747300958705 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.130 Wall time [min]: 0.064 RMS of alpha [F,P] : 0.00007062646160 RMS of beta [F,P] : 0.00006975182188 RMS of alpha difference density: 0.00020114809688 RMS of beta difference density: 0.00012407203698 Gap [au]: 0.24975363 ALPHA OCC: 9 3 3 0 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 11 IS -834.6682436387490043 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.143 Wall time [min]: 0.070 RMS of alpha [F,P] : 0.00004298325857 RMS of beta [F,P] : 0.00004417635131 RMS of alpha difference density: 0.00012564932863 RMS of beta difference density: 0.00013143983503 Gap [au]: 0.24976891 ALPHA OCC: 9 3 3 0 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 12 IS -834.6682918355201082 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 0.155 Wall time [min]: 0.076 RMS of alpha [F,P] : 0.00002988730476 RMS of beta [F,P] : 0.00002996427502 RMS of alpha difference density: 0.00014741891550 RMS of beta difference density: 0.00011490542163 Gap [au]: 0.24999213 ALPHA OCC: 9 3 3 0 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 13 IS -834.6683182825267977 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 0.168 Wall time [min]: 0.082 RMS of alpha [F,P] : 0.00000463320277 RMS of beta [F,P] : 0.00000318751607 RMS of alpha difference density: 0.00006164765815 RMS of beta difference density: 0.00002469833605 Gap [au]: 0.24995177 ALPHA OCC: 9 3 3 0 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 14 IS -834.6683312873876730 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 0.180 Wall time [min]: 0.088 RMS of alpha [F,P] : 0.00000256399287 RMS of beta [F,P] : 0.00000206223299 RMS of alpha difference density: 0.00002416462889 RMS of beta difference density: 0.00001850630722 Gap [au]: 0.24995870 ALPHA OCC: 9 3 3 0 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 15 IS -834.6683324598041054 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 0.193 Wall time [min]: 0.094 RMS of alpha [F,P] : 0.00000179404671 RMS of beta [F,P] : 0.00000199922422 RMS of alpha difference density: 0.00000840367384 RMS of beta difference density: 0.00000814707109 Gap [au]: 0.24993846 ALPHA OCC: 9 3 3 0 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 16 IS -834.6683326052997245 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 0.206 Wall time [min]: 0.100 RMS of alpha [F,P] : 0.00000026863849 RMS of beta [F,P] : 0.00000038691612 RMS of alpha difference density: 0.00000220779000 RMS of beta difference density: 0.00000283593024 Gap [au]: 0.24993593 ALPHA OCC: 9 3 3 0 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 17 IS -834.6683326669941607 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 0.218 Wall time [min]: 0.106 RMS of alpha [F,P] : 0.00000012519956 RMS of beta [F,P] : 0.00000016016976 RMS of alpha difference density: 0.00000058696325 RMS of beta difference density: 0.00000072313204 Gap [au]: 0.24993573 ALPHA OCC: 9 3 3 0 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 18 IS -834.6683326755980943 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 0.231 Wall time [min]: 0.112 RMS of alpha [F,P] : 0.00000007228211 RMS of beta [F,P] : 0.00000005591342 RMS of alpha difference density: 0.00000032924291 RMS of beta difference density: 0.00000033612318 Gap [au]: 0.24993556 ALPHA OCC: 9 3 3 0 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 19 IS -834.6683326764949697 [AU] ====================================================================== ITERATION STEP 20 CPU time [min]: 0.243 Wall time [min]: 0.118 RMS of alpha [F,P] : 0.00000005036754 RMS of beta [F,P] : 0.00000002908611 RMS of alpha difference density: 0.00000039189305 RMS of beta difference density: 0.00000038688020 Gap [au]: 0.24993543 ALPHA OCC: 9 3 3 0 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 20 IS -834.6683326767408744 [AU] ====================================================================== ITERATION STEP 21 CPU time [min]: 0.256 Wall time [min]: 0.124 RMS of alpha [F,P] : 0.00000002406737 RMS of beta [F,P] : 0.00000001378692 RMS of alpha difference density: 0.00000019219016 RMS of beta difference density: 0.00000015581894 Gap [au]: 0.24993521 ALPHA OCC: 9 3 3 0 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 21 IS -834.6683326768994675 [AU] ====================================================================== ITERATION STEP 22 CPU time [min]: 0.269 Wall time [min]: 0.130 RMS of alpha [F,P] : 0.00000000948620 RMS of beta [F,P] : 0.00000000530577 RMS of alpha difference density: 0.00000007314172 RMS of beta difference density: 0.00000003061216 Gap [au]: 0.24993515 ALPHA OCC: 9 3 3 0 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 22 IS -834.6683326769236828 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A1 B1 B2 A2 FINAL ALPHA OCC: 9 3 3 0 FINAL BETA OCC: 8 3 3 0 ***FINAL HARTREE-FOCK ENERGY: -834.6683326769236828 [AU] Expectation value of S^2: 0.7555 Average multiplicity: 2.0055 RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2023-06-04 07:43:29 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Sun Jun 4 07:43:29 AM EDT 2023 Allocated memory: 26000 Mb UHF calculation! integral transformation: AOs --- MOs (alpha-alpha) # of basis functions, # of int. blocks 186 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ------ MOs (beta-beta) # of basis functions, # of int. blocks 186 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ----- MOs (alpha-beta) # of basis functions, # of int. blocks 186 1 integral transformation ======================================== Sun Jun 4 07:46:25 AM EDT 2023 ovirt terminated normally ************************ 2023-06-04 07:46:26 ************************* Executing uccsd... Allocation of 25.4 Gbytes of memory... CCSD calculation. Minimal memory requirement for CCSD: 91.95 MB Disk space requirement for CCSD: 5.35 GB Reference energy [au]: -834.668332676924 T1 contributions [au]: -0.000000000000 Same spin MP2 energy [au]: -0.096953251111 Opposite spin MP2 energy [au]: -0.242469437717 MP2 correlation energy [au]: -0.339422688827 Total MP2 energy [au]: -835.007755365751 Starting CCSD iterations... Residual norm Correlation energy [au] ------------------------------------------------------------- Iteration 1 0.189966859183 -0.288751024981 Iteration 2 0.124621758014 -0.311571811878 Iteration 3 0.033682893973 -0.315045889292 Iteration 4 0.014614752660 -0.314736824954 Iteration 5 0.005527422049 -0.314712136217 Iteration 6 0.002673544247 -0.314837394297 Iteration 7 0.001026380341 -0.314791883031 Iteration 8 0.000486962601 -0.314792293641 Iteration 9 0.000222315041 -0.314810657757 Iteration 10 0.000103573308 -0.314810194528 Iteration 11 0.000048378698 -0.314807040867 Iteration 12 0.000023743447 -0.314807620515 Iteration 13 0.000010486752 -0.314808525086 Iteration 14 0.000005534622 -0.314808378061 CCSD iteration has converged in 14 steps. T1 contribution [au]: 0.000000000000 Opposite spin CCSD energy [au]: -0.237052290760 Same spin CCSD energy [au]: -0.077756087301 CCSD correlation energy [au]: -0.314808378061 Total CCSD energy [au]: -834.983141054985 Alpha T1 diagnostic: 5.216E-02 D1 diagnostic: 8.447E-02 Beta T1 diagnostic: 5.757E-02 D1 diagnostic: 7.006E-02 CPU time [min]: 7.876 Wall time [min]: 6.121 ************************ 2023-06-04 07:52:33 ************************* Normal termination of mrcc. ********************************************************************** Command being timed: "dmrcc" User time (seconds): 729.95 System time (seconds): 41.21 Percent of CPU this job got: 134% Elapsed (wall clock) time (h:mm:ss or m:ss): 9:31.45 Average shared text size (kbytes): 0 Average unshared data size (kbytes): 0 Average stack size (kbytes): 0 Average total size (kbytes): 0 Maximum resident set size (kbytes): 17142024 Average resident set size (kbytes): 0 Major (requiring I/O) page faults: 15 Minor (reclaiming a frame) page faults: 8032543 Voluntary context switches: 3104 Involuntary context switches: 2806 Swaps: 0 File system inputs: 0 File system outputs: 82983624 Socket messages sent: 0 Socket messages received: 0 Signals delivered: 0 Page size (bytes): 4096 Exit status: 0 -rwxr-xr-x 1 stevecoy stevecoy 27030 Jun 4 07:41 GENBAS lrwxrwxrwx 1 stevecoy stevecoy 33 Jun 4 07:43 MINP -> /home2/stevecoy/mr/Mlib/mr/ScO.mr -rw-rw-r-- 1 stevecoy stevecoy 24742 Jun 4 07:52 _ScO.mr.txt