********************************************************************** 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 ************************ 2022-10-10 18:17:10 ************************* Executing minp... Reading input from MINP... Input file: # PBE0:PBE:HF(STO-3G) ONIOM calculation for propanol with electronic embedding (Lowdin charges). This mtest checks the charge correction scheme of the electronic embedding, where the point charges of the upper-layer atoms are summed, the integer charge of the upper-level layer is subtracted from the sum, and the residual charge is distributed among those atoms which were not counted in the summation. In the present case, the point charge of the lower-layer atoms are defined manually, and as a result, all embedding calculations utilize the point charges of the methyl group. basis=STO-3G calc=PBE0 mem=500MB oniom=3-ee 1-5 DF-HF / / 0 / 1 0 1-2 PBE / / 0 / 1 0 oniom_qcorr=special 6-8 6-8,3-5 test=-191.188049028819 geom=xyz 12 O 0.000000 0.000000 0.000000 H 0.000000 0.000000 0.950000 C 1.319934 0.000000 -0.466662 H 1.319939 0.000000 -1.555662 H 1.833293 0.889165 -0.103660 C 2.003469 -1.183920 0.016674 H 3.030190 -1.183920 -0.346322 H 2.003465 -1.183920 1.105674 C 1.319934 -2.367840 -0.466662 H 1.833293 -3.257005 -0.103660 H 0.293214 -2.367840 -0.103666 H 1.319939 -2.367840 -1.555662 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 agrid_pssp=ld0006-ld0194 agrid_pssp_sm=ld0006-ld0074 basis=sto-3g 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=scf ccmaxit=50 ccprog=mrcc ccsdalg=disk ccsdmkl=seq ccsdrest=off ccsdthreads=2 cctol=6 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=auto dfbasis_scf_sm=auto dfintran=ovirt dft=pbe0 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=10 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=500mb mmprog= molden=on mpitasks=1 mulmet=0 mult= 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=3-ee oniom_eechg=lowdin oniom_pcm= oniom_qcorr=special optalg= optmaxit=50 optetol=1e-6 optex=0 optgtol=1e-4 optstol=1e-3 orblocc=off orbloce=pm 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=standard scfalg=auto scf_conv=auto scfdamp=0.7d0 scfdamp_mode=1 scfdamp_end=3 scfdamp_dampstep=0.d0 scfdamp_dtol=0.0d0 scfdamp_maxfact=0.7d0 scfdamp_minfact=0.7d0 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=6 scfext=10 scfguessdens= scfiguess=sad scfloc=off scflshift=0.20 scflshift_end=8 scflshift_dtol=0.0 scflshift_gaptol=0.20 scfmaxit=50 scftype= 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=-191.188049028819 theodore=off tlmo=0.999 tpao=0.94 tprint=off uncontract=off unit=angs usedisk=2 verbosity=2 wpairtol=0.100000000E-05 An ONIOM calculation is requested with 3 layers. Electronic embedding will be utilized. Allocating memory for ONIOM calculation... The ammount of requested memory: 500mb Memory requirement of ONIOM specific arrays: 1mb The remaining ammount of the requested memory: 499mb Checking the charge specification of the layers... Keywords specified in MINP will only be used for the top layer calculations. ======================================================================= *** Layer specifications *** ======================================================================= Layer: 1 Number of atoms: 12 Atoms of the layer: 1 2 3 4 5 6 7 8 9 10 11 12 Method: df-hf Basis set: sto-3g Charge: 0 Multiplicity: 1 Layer: 2 Number of atoms: 5 Atoms of the layer: 1 2 3 4 5 Method: pbe Basis set: sto-3g Charge: 0 Multiplicity: 1 Boundary handling: automatic Layer: 3 Number of atoms: 2 Atoms of the layer: 1 2 Method: pbe0 Basis set: sto-3g Charge: 0 Multiplicity: to be determined Boundary handling: automatic Single point calculations will be executed in the following order: Calc. number Layer number Level 1 1 df-hf/sto-3g 2 2 df-hf/sto-3g 3 2 pbe/sto-3g 4 3 pbe/sto-3g 5 3 pbe0/sto-3g ====================================================================== *** Starting calculation # 1 *** ====================================================================== Writing MINP file ... ************************ 2022-10-10 18:17:10 ************************* Executing minp... Reading input from MINP... Input file: ! User defined keywords from MINP calc=df-hf basis=sto-3g verbosity=2 charge=0 mult=1 ! Default keywords for ONIOM calculation mpitasks=1 unit=angs mem=499mb dens=1 geom=xyz 12 O 0.0000000000000000 0.0000000000000000 0.0000000000000000 H 0.0000000000000000 0.0000000000000000 0.9500000000000000 C 1.3199339999999999 0.0000000000000000 -0.4666620000000000 H 1.3199390000000000 0.0000000000000000 -1.5556620000000001 H 1.8332930000000001 0.8891650000000000 -0.1036600000000000 C 2.0034689999999999 -1.1839200000000001 0.0166740000000000 H 3.0301900000000002 -1.1839200000000001 -0.3463220000000000 H 2.0034649999999998 -1.1839200000000001 1.1056740000000000 C 1.3199339999999999 -2.3678400000000002 -0.4666620000000000 H 1.8332930000000001 -3.2570049999999999 -0.1036600000000000 H 0.2932140000000000 -2.3678400000000002 -0.1036660000000000 H 1.3199390000000000 -2.3678400000000002 -1.5556620000000001 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 agrid_pssp=ld0006-ld0194 agrid_pssp_sm=ld0006-ld0074 basis=sto-3g 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=scf 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=1 dfalg=lineq dfbasis_cab=none dfbasis_cor=none dfbasis_scf=auto dfbasis_scf_sm=auto 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=12 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=499mb mmprog= molden=on mpitasks=1 mulmet=0 mult=1 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=mulli 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=standard 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=8 scfext=10 scfguessdens= scfiguess=sad scfloc=off scflshift=0.20 scflshift_end=8 scflshift_dtol=0.0 scflshift_gaptol=0.20 scfmaxit=50 scftype= scftol=8 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 ************************ 2022-10-10 18:17:10 ************************* Executing integ... Allocation of 499.0 Mbytes of memory... Number of atoms: 12 Charge: 0 Number of electrons: 34 Number of core electrons: 8 Spin multiplicity: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 O 0.00000000 0.00000000 0.00000000 15.994915 8 2 H 0.00000000 0.00000000 1.79523982 1.007825 1 3 C 2.49431376 0.00000000 -0.88186337 12.000000 6 4 H 2.49432321 0.00000000 -2.93977512 1.007825 1 5 H 3.46442168 1.68027833 -0.19588901 1.007825 1 6 C 3.78600771 -2.23728455 0.03150929 12.000000 6 7 H 5.72622921 -2.23728455 -0.65445373 1.007825 1 8 H 3.78600015 -2.23728455 2.08942104 1.007825 1 9 C 2.49431376 -4.47456911 -0.88186337 12.000000 6 10 H 3.46442168 -6.15484744 -0.19588901 1.007825 1 11 H 0.55409416 -4.47456911 -0.19590035 1.007825 1 12 H 2.49432321 -4.47456911 -2.93977512 1.007825 1 Nuclear repulsion energy [au]: 137.860157087478 Basis set information: Maximum angular momentum: f Maximum number of contracted Gaussians: 10 Maximum number of primitive Gaussians: 10 Spherical harmonic GTOs are used. Conventional basis set: 1 O sto-3g [ 6s 3p | 2s 1p ] 2 H sto-3g [ 3s | 1s ] 3 C sto-3g [ 6s 3p | 2s 1p ] 4 H sto-3g [ 3s | 1s ] 5 H sto-3g [ 3s | 1s ] 6 C sto-3g [ 6s 3p | 2s 1p ] 7 H sto-3g [ 3s | 1s ] 8 H sto-3g [ 3s | 1s ] 9 C sto-3g [ 6s 3p | 2s 1p ] 10 H sto-3g [ 3s | 1s ] 11 H sto-3g [ 3s | 1s ] 12 H sto-3g [ 3s | 1s ] Total number of basis functions: 28 Fitting basis set for the SCF calculation: 1 O cc-pvdz-ri-jk [ 10s 7p 5d 2f | 10s 7p 5d 2f ] 2 H cc-pvdz-ri-jk [ 4s 3p 2d | 4s 3p 2d ] 3 C cc-pvdz-ri-jk [ 10s 7p 5d 2f | 10s 7p 5d 2f ] 4 H cc-pvdz-ri-jk [ 4s 3p 2d | 4s 3p 2d ] 5 H cc-pvdz-ri-jk [ 4s 3p 2d | 4s 3p 2d ] 6 C cc-pvdz-ri-jk [ 10s 7p 5d 2f | 10s 7p 5d 2f ] 7 H cc-pvdz-ri-jk [ 4s 3p 2d | 4s 3p 2d ] 8 H cc-pvdz-ri-jk [ 4s 3p 2d | 4s 3p 2d ] 9 C cc-pvdz-ri-jk [ 10s 7p 5d 2f | 10s 7p 5d 2f ] 10 H cc-pvdz-ri-jk [ 4s 3p 2d | 4s 3p 2d ] 11 H cc-pvdz-ri-jk [ 4s 3p 2d | 4s 3p 2d ] 12 H cc-pvdz-ri-jk [ 4s 3p 2d | 4s 3p 2d ] Total number of basis functions: 464 Initializing the SAD routines for the initial guess... Checking the files required for the initial guess... All atomic density files have been found for the initial guess. CPU time [min]: 0.007 Wall time [min]: 0.003 Character table for point group C1: E A 1 Number of basis functions per irrep: A 28 Calculation of overlap integrals... CPU time [min]: 0.010 Wall time [min]: 0.004 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.180892E+00 CPU time [min]: 0.011 Wall time [min]: 0.004 Calculation of kinetic energy integrals... CPU time [min]: 0.011 Wall time [min]: 0.004 Calculation of dipole moment integrals... CPU time [min]: 0.011 Wall time [min]: 0.004 Calculation of second moment integrals... CPU time [min]: 0.011 Wall time [min]: 0.004 Calculation of third moment integrals... CPU time [min]: 0.011 Wall time [min]: 0.004 Calculation of nuclear attraction integrals... CPU time [min]: 0.011 Wall time [min]: 0.004 Calculation of prescreening integrals... CPU time [min]: 0.011 Wall time [min]: 0.004 Calculation of two-center Coulomb integrals... 1% done. 12% done. 27% done. 40% done. 52% done. 67% done. 81% done. 92% done. 100% done. CPU time [min]: 0.012 Wall time [min]: 0.004 Calculation of inverse square root of the two-center integral matrix... CPU time [min]: 0.014 Wall time [min]: 0.005 Calculation of three-center Coulomb integrals... 1% done. 16% done. 30% done. 42% done. 62% done. 80% done. 93% done. 100% done. CPU time [min]: 0.016 Wall time [min]: 0.006 ************************ 2022-10-10 18:17:11 ************************* Executing scf... Allocation of 499.0 Mbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.004 Wall time [min]: 0.004 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.005 Wall time [min]: 0.004 RMS of [F,P]: 0.09070661900801 RMS of difference density: 0.04484664619112 Gap [au]: 0.74275925 ALPHA OCC: 17 BETA OCC: 17 ***HARTREE-FOCK ENERGY IN STEP 1 IS -190.3937473118244270 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.005 Wall time [min]: 0.004 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.006 Wall time [min]: 0.004 RMS of [F,P]: 0.00903364128051 RMS of difference density: 0.00912430548354 Gap [au]: 0.92342945 ALPHA OCC: 17 BETA OCC: 17 ***HARTREE-FOCK ENERGY IN STEP 2 IS -190.6784967136346722 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.006 Wall time [min]: 0.004 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.007 Wall time [min]: 0.005 RMS of [F,P]: 0.00205735225001 RMS of difference density: 0.00296365233554 Gap [au]: 0.91092647 ALPHA OCC: 17 BETA OCC: 17 ***HARTREE-FOCK ENERGY IN STEP 3 IS -190.6883949239647791 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.007 Wall time [min]: 0.005 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.008 Wall time [min]: 0.005 RMS of [F,P]: 0.00065637094626 RMS of difference density: 0.00116477060669 Gap [au]: 0.91667046 ALPHA OCC: 17 BETA OCC: 17 ***HARTREE-FOCK ENERGY IN STEP 4 IS -190.6891762214503387 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.008 Wall time [min]: 0.005 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.009 Wall time [min]: 0.005 RMS of [F,P]: 0.00011507009356 RMS of difference density: 0.00025563034617 Gap [au]: 0.91705333 ALPHA OCC: 17 BETA OCC: 17 ***HARTREE-FOCK ENERGY IN STEP 5 IS -190.6892650510046678 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.010 Wall time [min]: 0.005 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.010 Wall time [min]: 0.005 RMS of [F,P]: 0.00002502543807 RMS of difference density: 0.00005808925455 Gap [au]: 0.91710777 ALPHA OCC: 17 BETA OCC: 17 ***HARTREE-FOCK ENERGY IN STEP 6 IS -190.6892690707235261 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.011 Wall time [min]: 0.006 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.012 Wall time [min]: 0.006 RMS of [F,P]: 0.00000267391224 RMS of difference density: 0.00000412551957 Gap [au]: 0.91712690 ALPHA OCC: 17 BETA OCC: 17 ***HARTREE-FOCK ENERGY IN STEP 7 IS -190.6892692536077902 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.012 Wall time [min]: 0.006 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.013 Wall time [min]: 0.006 RMS of [F,P]: 0.00000061259158 RMS of difference density: 0.00000098460557 Gap [au]: 0.91712662 ALPHA OCC: 17 BETA OCC: 17 ***HARTREE-FOCK ENERGY IN STEP 8 IS -190.6892692551110713 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.013 Wall time [min]: 0.006 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.014 Wall time [min]: 0.006 RMS of [F,P]: 0.00000007273661 RMS of difference density: 0.00000009646169 Gap [au]: 0.91712605 ALPHA OCC: 17 BETA OCC: 17 ***HARTREE-FOCK ENERGY IN STEP 9 IS -190.6892692551946311 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.014 Wall time [min]: 0.006 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.015 Wall time [min]: 0.007 RMS of [F,P]: 0.00000001654505 RMS of difference density: 0.00000002707163 Gap [au]: 0.91712610 ALPHA OCC: 17 BETA OCC: 17 ***HARTREE-FOCK ENERGY IN STEP 10 IS -190.6892692551956543 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.015 Wall time [min]: 0.007 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.016 Wall time [min]: 0.007 RMS of [F,P]: 0.00000000207074 RMS of difference density: 0.00000000356805 Gap [au]: 0.91712609 ALPHA OCC: 17 BETA OCC: 17 ***HARTREE-FOCK ENERGY IN STEP 11 IS -190.6892692551957680 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A FINAL ALPHA OCC: 17 FINAL BETA OCC: 17 ***FINAL HARTREE-FOCK ENERGY: -190.6892692551957680 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2022-10-10 18:17:11 ************************* Executing prop... Allocation of 499.0 Mbytes of memory... Performing population analysis... Atomic charges Mulliken Lowdin 1 O -0.324561 -0.230740 2 H 0.190863 0.130022 3 C 0.016922 0.056616 4 H 0.067706 0.031600 5 H 0.046453 0.011870 6 C -0.115041 -0.051411 7 H 0.059879 0.028226 8 H 0.050781 0.020757 9 C -0.176535 -0.088097 10 H 0.056681 0.026824 11 H 0.068427 0.035958 12 H 0.058425 0.028375 Mayer bond orders: 1 1O-2H 0.9355 2 1O-3C 0.9776 3 3C-4H 0.9659 4 3C-5H 0.9638 5 3C-6C 0.9963 6 6C-7H 0.9706 7 6C-8H 0.9709 8 6C-9C 1.0128 9 9C-10H 0.9821 10 9C-11H 0.9781 11 9C-12H 0.9808 Calculation of SCF first-order properties... Kinetic energy [au]: 189.44742688 Nuclear attraction [au]: -722.74576606 Electron repulsion [au]: 204.74891284 Nuclear repulsion [au]: 137.86015709 Virial theorem (-V/T): 2.00655508 Dipole moment [au]: 0.57961338 x= 0.45953369 y= -0.03027034 z= 0.35194341 Dipole moment [Debye]: 1.47323004 x= 1.16801796 y= -0.07693951 z= 0.89455078 Quadrupole moment [au]: 0.15979757 -0.09590986 -0.79322719 -0.09590986 -1.51954742 0.02773038 -0.79322719 0.02773038 1.35974985 Quadrupole moment [Debye*Ang]: 0.21493318 -0.12900204 -1.06691762 -0.12900204 -2.04384311 0.03729831 -1.06691762 0.03729831 1.82890993 Octapole moment [au] [Debye*Ang^2]: xxx= -0.89622810 -0.63790056 xxy= -2.48271203 -1.76709859 xxz= -3.78559323 -2.69443913 xyy= -1.21343609 -0.86367697 xyz= 0.52512683 0.37376501 xzz= 2.10966419 1.50157753 yyy= 4.71762845 3.35782582 yyz= 3.78425623 2.69348750 yzz= -2.23491642 -1.59072723 zzz= 0.00133700 0.00095163 ====================================================================== *** Calculation # 1 is finished *** ====================================================================== ************************ 2022-10-10 18:17:12 ************************* Executing orbloc... Allocation of 499.0 Mbytes of memory... Localization of core orbitals... Localization type: Pipek-Mezey Step Convergence 1 0.029900830353 2 0.029994547928 3 0.000026643410 4 0.000000000001 5 0.000000000000 Localization of occupied orbitals... Localization type: Pipek-Mezey Step Convergence 1 2.868605275405 2 0.110112147204 3 0.000130434044 4 0.000000312856 5 0.000000002423 6 0.000000000006 7 0.000000000000 Localization succeeded. File MOCOEF is overwritten with localized orbitals. CPU time [min]: 0.002 Wall time [min]: 0.001 ************************ 2022-10-10 18:17:12 ************************* Executing qmmod... Determination of bonding order for ONIOM calculation... Allocation of 499.0 Mbytes of memory... MO Natoms Completeness Atoms 1 1 0.999950 1 2 1 0.999897 3 3 1 0.999891 9 4 1 0.999884 6 5 1 0.990374 1 6 1 0.984146 1 7 2 0.985149 1 3 8 2 0.989313 1 2 9 2 0.990421 9 10 10 2 0.987575 6 7 11 2 0.987886 3 5 12 2 0.990017 9 12 13 2 0.989858 9 11 14 2 0.986781 6 8 15 2 0.988319 3 4 16 2 0.981628 3 6 17 2 0.984974 6 9 Searching for boundaries of the layers... Done. Setting the distance between link atoms and layer atoms... Done. ######################################## *** Boundary information *** ######################################## --------------------------------------- Layer: 2 Boundary handling: automatic Number of boundaries: 1 Boundary No.: 1 Layer atom: 3 C Non-layer atom: 6 C # of LMOs: 1 Link atom: H Link atom distance: 1.09300 Angstrom Link atom coordinates: x = 1.83518 y = -0.89243 z = -0.10233 Residual point charge : -0.00306 # of corrected charges: 4 --------------------------------------- Layer: 3 Boundary handling: automatic Number of boundaries: 1 Boundary No.: 1 Layer atom: 1 O Non-layer atom: 3 C # of LMOs: 1 Link atom: H Link atom distance: 0.96600 Angstrom Link atom coordinates: x = 0.91075 y = 0.00000 z = -0.32200 Residual point charge : ********** # of corrected charges: 4 --------------------------------------- Link atom distances are set according to: https://cccbdb.nist.gov/expbondlengths1.asp ####################################### ====================================================================== *** Starting calculation # 2 *** ====================================================================== Writing MINP file ... ************************ 2022-10-10 18:17:12 ************************* Executing minp... Reading input from MINP... Input file: ! User defined keywords from MINP calc=df-hf basis=sto-3g verbosity=2 charge=0 mult=1 ! Default keywords for ONIOM calculation mpitasks=1 unit=angs mem=499mb dens=0 geom=xyz 6 O 0.0000000000000000 0.0000000000000000 0.0000000000000000 H 0.0000000000000000 0.0000000000000000 0.9500000000000000 C 1.3199339999999999 0.0000000000000000 -0.4666620000000000 H 1.3199390000000000 0.0000000000000000 -1.5556620000000001 H 1.8332930000000001 0.8891650000000000 -0.1036600000000000 H 1.8351779258932099 -0.8924306564308909 -0.1023266870086821 pointcharges 7 2.0034689999999999 -1.1839200000000001 0.0166740000000000 0.0000000000000000 3.0301900000000002 -1.1839200000000001 -0.3463220000000000 0.0000000000000000 2.0034649999999998 -1.1839200000000001 1.1056740000000000 0.0000000000000000 1.3199339999999999 -2.3678400000000002 -0.4666620000000000 -0.0888620000000000 1.8332930000000001 -3.2570049999999999 -0.1036600000000000 0.0260590000000000 0.2932140000000000 -2.3678400000000002 -0.1036660000000000 0.0351930000000000 1.3199390000000000 -2.3678400000000002 -1.5556620000000001 0.0276100000000000 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 agrid_pssp=ld0006-ld0194 agrid_pssp_sm=ld0006-ld0074 basis=sto-3g 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=scf ccmaxit=50 ccprog=mrcc ccsdalg=disk ccsdmkl=seq ccsdrest=off ccsdthreads=2 cctol=6 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=auto dfbasis_scf_sm=auto 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=10 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=499mb mmprog= molden=on mpitasks=1 mulmet=0 mult=1 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=standard 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=6 scfext=10 scfguessdens= scfiguess=sad scfloc=off scflshift=0.20 scflshift_end=8 scflshift_dtol=0.0 scflshift_gaptol=0.20 scfmaxit=50 scftype= 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=angs usedisk=2 verbosity=2 wpairtol=0.100000000E-05 ************************ 2022-10-10 18:17:12 ************************* Executing integ... Allocation of 499.0 Mbytes of memory... Number of atoms: 6 Charge: 0 Number of electrons: 18 Number of core electrons: 4 Spin multiplicity: 1 Number of point charges: 7 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 O 0.00000000 0.00000000 0.00000000 15.994915 8 2 H 0.00000000 0.00000000 1.79523982 1.007825 1 3 C 2.49431376 0.00000000 -0.88186337 12.000000 6 4 H 2.49432321 0.00000000 -2.93977512 1.007825 1 5 H 3.46442168 1.68027833 -0.19588901 1.007825 1 6 H 3.46798367 -1.68644953 -0.19336941 1.007825 1 Nuclear repulsion energy [au]: 40.736905116639 Nuclear repulsion with point charges [au]: 40.696663795595 Self energy of the point charges [au]: -0.003060980354 Basis set information: Maximum angular momentum: f Maximum number of contracted Gaussians: 10 Maximum number of primitive Gaussians: 10 Spherical harmonic GTOs are used. Conventional basis set: 1 O sto-3g [ 6s 3p | 2s 1p ] 2 H sto-3g [ 3s | 1s ] 3 C sto-3g [ 6s 3p | 2s 1p ] 4 H sto-3g [ 3s | 1s ] 5 H sto-3g [ 3s | 1s ] 6 H sto-3g [ 3s | 1s ] Total number of basis functions: 14 Fitting basis set for the SCF calculation: 1 O cc-pvdz-ri-jk [ 10s 7p 5d 2f | 10s 7p 5d 2f ] 2 H cc-pvdz-ri-jk [ 4s 3p 2d | 4s 3p 2d ] 3 C cc-pvdz-ri-jk [ 10s 7p 5d 2f | 10s 7p 5d 2f ] 4 H cc-pvdz-ri-jk [ 4s 3p 2d | 4s 3p 2d ] 5 H cc-pvdz-ri-jk [ 4s 3p 2d | 4s 3p 2d ] 6 H cc-pvdz-ri-jk [ 4s 3p 2d | 4s 3p 2d ] Total number of basis functions: 232 Initializing the SAD routines for the initial guess... Checking the files required for the initial guess... All atomic density files have been found for the initial guess. CPU time [min]: 0.006 Wall time [min]: 0.003 Character table for point group C1: E A 1 Number of basis functions per irrep: A 14 Calculation of overlap integrals... CPU time [min]: 0.008 Wall time [min]: 0.003 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.228836E+00 CPU time [min]: 0.008 Wall time [min]: 0.003 Calculation of kinetic energy integrals... CPU time [min]: 0.008 Wall time [min]: 0.003 Calculation of nuclear attraction integrals... CPU time [min]: 0.008 Wall time [min]: 0.003 Calculation of prescreening integrals... CPU time [min]: 0.008 Wall time [min]: 0.003 Calculation of two-center Coulomb integrals... 2% done. 13% done. 29% done. 41% done. 52% done. 64% done. 81% done. 92% done. 100% done. CPU time [min]: 0.008 Wall time [min]: 0.003 Calculation of inverse square root of the two-center integral matrix... CPU time [min]: 0.009 Wall time [min]: 0.003 Calculation of three-center Coulomb integrals... 3% done. 14% done. 34% done. 63% done. 74% done. 87% done. 100% done. CPU time [min]: 0.009 Wall time [min]: 0.004 ************************ 2022-10-10 18:17:12 ************************* Executing scf... Allocation of 499.0 Mbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.004 Wall time [min]: 0.004 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 9 CPU time [min]: 0.005 Wall time [min]: 0.004 RMS of [F,P]: 0.16398918932964 RMS of difference density: 0.08244505653910 Gap [au]: 0.79113073 ALPHA OCC: 9 BETA OCC: 9 ***HARTREE-FOCK ENERGY IN STEP 1 IS -113.2952398025301903 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.005 Wall time [min]: 0.004 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 9 CPU time [min]: 0.005 Wall time [min]: 0.004 RMS of [F,P]: 0.01625979770921 RMS of difference density: 0.01660638157426 Gap [au]: 0.94380559 ALPHA OCC: 9 BETA OCC: 9 ***HARTREE-FOCK ENERGY IN STEP 2 IS -113.5376825952677962 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.006 Wall time [min]: 0.004 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 9 CPU time [min]: 0.006 Wall time [min]: 0.004 RMS of [F,P]: 0.00381550875205 RMS of difference density: 0.00591313854142 Gap [au]: 0.93264775 ALPHA OCC: 9 BETA OCC: 9 ***HARTREE-FOCK ENERGY IN STEP 3 IS -113.5464216326767115 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.006 Wall time [min]: 0.004 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 9 CPU time [min]: 0.007 Wall time [min]: 0.005 RMS of [F,P]: 0.00121275170255 RMS of difference density: 0.00220174994012 Gap [au]: 0.93815490 ALPHA OCC: 9 BETA OCC: 9 ***HARTREE-FOCK ENERGY IN STEP 4 IS -113.5471588156619589 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.007 Wall time [min]: 0.005 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 9 CPU time [min]: 0.008 Wall time [min]: 0.005 RMS of [F,P]: 0.00022246396238 RMS of difference density: 0.00051091746994 Gap [au]: 0.93847249 ALPHA OCC: 9 BETA OCC: 9 ***HARTREE-FOCK ENERGY IN STEP 5 IS -113.5472384860834723 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.008 Wall time [min]: 0.005 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 9 CPU time [min]: 0.009 Wall time [min]: 0.005 RMS of [F,P]: 0.00004193253601 RMS of difference density: 0.00010021755258 Gap [au]: 0.93854435 ALPHA OCC: 9 BETA OCC: 9 ***HARTREE-FOCK ENERGY IN STEP 6 IS -113.5472424456556695 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.009 Wall time [min]: 0.005 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 9 CPU time [min]: 0.010 Wall time [min]: 0.005 RMS of [F,P]: 0.00000413484427 RMS of difference density: 0.00000607281401 Gap [au]: 0.93855754 ALPHA OCC: 9 BETA OCC: 9 ***HARTREE-FOCK ENERGY IN STEP 7 IS -113.5472425796003364 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.010 Wall time [min]: 0.005 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 9 CPU time [min]: 0.010 Wall time [min]: 0.005 RMS of [F,P]: 0.00000087578265 RMS of difference density: 0.00000150644174 Gap [au]: 0.93855543 ALPHA OCC: 9 BETA OCC: 9 ***HARTREE-FOCK ENERGY IN STEP 8 IS -113.5472425805437666 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.011 Wall time [min]: 0.006 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 9 CPU time [min]: 0.011 Wall time [min]: 0.006 RMS of [F,P]: 0.00000010101665 RMS of difference density: 0.00000016528280 Gap [au]: 0.93855554 ALPHA OCC: 9 BETA OCC: 9 ***HARTREE-FOCK ENERGY IN STEP 9 IS -113.5472425805911740 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A FINAL ALPHA OCC: 9 FINAL BETA OCC: 9 ***FINAL HARTREE-FOCK ENERGY: -113.5472425805911740 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ====================================================================== *** Calculation # 2 is finished *** ====================================================================== ====================================================================== *** Starting calculation # 3 *** ====================================================================== Writing MINP file ... ************************ 2022-10-10 18:17:12 ************************* Executing minp... Reading input from MINP... Input file: ! User defined keywords from MINP calc=pbe basis=sto-3g verbosity=2 charge=0 mult=1 ! Default keywords for ONIOM calculation mpitasks=1 unit=angs mem=499mb dens=0 geom=xyz 6 O 0.0000000000000000 0.0000000000000000 0.0000000000000000 H 0.0000000000000000 0.0000000000000000 0.9500000000000000 C 1.3199339999999999 0.0000000000000000 -0.4666620000000000 H 1.3199390000000000 0.0000000000000000 -1.5556620000000001 H 1.8332930000000001 0.8891650000000000 -0.1036600000000000 H 1.8351779258932099 -0.8924306564308909 -0.1023266870086821 pointcharges 7 2.0034689999999999 -1.1839200000000001 0.0166740000000000 0.0000000000000000 3.0301900000000002 -1.1839200000000001 -0.3463220000000000 0.0000000000000000 2.0034649999999998 -1.1839200000000001 1.1056740000000000 0.0000000000000000 1.3199339999999999 -2.3678400000000002 -0.4666620000000000 -0.0888620000000000 1.8332930000000001 -3.2570049999999999 -0.1036600000000000 0.0260590000000000 0.2932140000000000 -2.3678400000000002 -0.1036660000000000 0.0351930000000000 1.3199390000000000 -2.3678400000000002 -1.5556620000000001 0.0276100000000000 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 agrid_pssp=ld0006-ld0194 agrid_pssp_sm=ld0006-ld0074 basis=sto-3g 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=scf ccmaxit=50 ccprog=mrcc ccsdalg=disk ccsdmkl=seq ccsdrest=off ccsdthreads=2 cctol=6 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=auto dfbasis_scf_sm=auto dfintran=ovirt dft=pbe 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=10 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=499mb mmprog= molden=on mpitasks=1 mulmet=0 mult=1 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=standard scfalg=auto scf_conv=auto scfdamp=0.7d0 scfdamp_mode=1 scfdamp_end=3 scfdamp_dampstep=0.d0 scfdamp_dtol=0.0d0 scfdamp_maxfact=0.7d0 scfdamp_minfact=0.7d0 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=6 scfext=10 scfguessdens= scfiguess=sad scfloc=off scflshift=0.20 scflshift_end=8 scflshift_dtol=0.0 scflshift_gaptol=0.20 scfmaxit=50 scftype= 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=angs usedisk=2 verbosity=2 wpairtol=0.100000000E-05 ************************ 2022-10-10 18:17:13 ************************* Executing integ... Allocation of 499.0 Mbytes of memory... Number of atoms: 6 Charge: 0 Number of electrons: 18 Number of core electrons: 4 Spin multiplicity: 1 Number of point charges: 7 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 O 0.00000000 0.00000000 0.00000000 15.994915 8 2 H 0.00000000 0.00000000 1.79523982 1.007825 1 3 C 2.49431376 0.00000000 -0.88186337 12.000000 6 4 H 2.49432321 0.00000000 -2.93977512 1.007825 1 5 H 3.46442168 1.68027833 -0.19588901 1.007825 1 6 H 3.46798367 -1.68644953 -0.19336941 1.007825 1 Nuclear repulsion energy [au]: 40.736905116639 Nuclear repulsion with point charges [au]: 40.696663795595 Self energy of the point charges [au]: -0.003060980354 Basis set information: Maximum angular momentum: f Maximum number of contracted Gaussians: 10 Maximum number of primitive Gaussians: 10 Spherical harmonic GTOs are used. Conventional basis set: 1 O sto-3g [ 6s 3p | 2s 1p ] 2 H sto-3g [ 3s | 1s ] 3 C sto-3g [ 6s 3p | 2s 1p ] 4 H sto-3g [ 3s | 1s ] 5 H sto-3g [ 3s | 1s ] 6 H sto-3g [ 3s | 1s ] Total number of basis functions: 14 Fitting basis set for the SCF calculation: 1 O cc-pvdz-ri-jk [ 10s 7p 5d 2f | 10s 7p 5d 2f ] 2 H cc-pvdz-ri-jk [ 4s 3p 2d | 4s 3p 2d ] 3 C cc-pvdz-ri-jk [ 10s 7p 5d 2f | 10s 7p 5d 2f ] 4 H cc-pvdz-ri-jk [ 4s 3p 2d | 4s 3p 2d ] 5 H cc-pvdz-ri-jk [ 4s 3p 2d | 4s 3p 2d ] 6 H cc-pvdz-ri-jk [ 4s 3p 2d | 4s 3p 2d ] Total number of basis functions: 232 Initializing the SAD routines for the initial guess... Checking the files required for the initial guess... All atomic density files have been found for the initial guess. CPU time [min]: 0.006 Wall time [min]: 0.003 Character table for point group C1: E A 1 Number of basis functions per irrep: A 14 Density functional: PBE exchange-correlation functional (PBE) Constructing integration grid for DFT... Angular integration grid: adaptive 590-point Lebedev quadrature Radial integration grid: Log3 quadrature Total number of grid points: 27730 CPU time [min]: 0.023 Wall time [min]: 0.007 Calculation of overlap integrals... CPU time [min]: 0.023 Wall time [min]: 0.007 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.228836E+00 CPU time [min]: 0.023 Wall time [min]: 0.007 Calculation of kinetic energy integrals... CPU time [min]: 0.023 Wall time [min]: 0.007 Calculation of nuclear attraction integrals... CPU time [min]: 0.023 Wall time [min]: 0.007 Calculation of prescreening integrals... CPU time [min]: 0.023 Wall time [min]: 0.007 Calculation of two-center Coulomb integrals... 2% done. 13% done. 29% done. 41% done. 52% done. 64% done. 81% done. 92% done. 100% done. CPU time [min]: 0.023 Wall time [min]: 0.007 Calculation of inverse square root of the two-center integral matrix... CPU time [min]: 0.024 Wall time [min]: 0.007 Calculation of three-center Coulomb integrals... 3% done. 14% done. 34% done. 63% done. 74% done. 87% done. 100% done. CPU time [min]: 0.024 Wall time [min]: 0.007 ************************ 2022-10-10 18:17:13 ************************* Executing scf... Allocation of 499.0 Mbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.004 Wall time [min]: 0.004 Constructing Fock-matrix... CPU time [min]: 0.004 Wall time [min]: 0.004 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -15.615089495849 CPU time [min]: 0.008 Wall time [min]: 0.005 RMS of [F,P]: 0.16473598883517 RMS of difference density: 0.05577953854911 Gap [au]: 0.19847641 ALPHA OCC: 9 BETA OCC: 9 ***KOHN-SHAM ENERGY IN STEP 1 IS -113.7477490663299307 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.008 Wall time [min]: 0.005 Constructing Fock-matrix... CPU time [min]: 0.009 Wall time [min]: 0.005 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -15.521031766124 CPU time [min]: 0.012 Wall time [min]: 0.006 RMS of [F,P]: 0.11302982405362 RMS of difference density: 0.01720088368009 Gap [au]: 0.29473116 ALPHA OCC: 9 BETA OCC: 9 ***KOHN-SHAM ENERGY IN STEP 2 IS -113.9421509707467237 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.012 Wall time [min]: 0.006 Constructing Fock-matrix... CPU time [min]: 0.013 Wall time [min]: 0.006 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -15.493359611952 CPU time [min]: 0.016 Wall time [min]: 0.007 RMS of [F,P]: 0.07898088969580 RMS of difference density: 0.00901858345424 Gap [au]: 0.37941207 ALPHA OCC: 9 BETA OCC: 9 ***KOHN-SHAM ENERGY IN STEP 3 IS -113.9875646228017843 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.016 Wall time [min]: 0.007 Constructing Fock-matrix... CPU time [min]: 0.017 Wall time [min]: 0.007 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -15.485152248757 CPU time [min]: 0.020 Wall time [min]: 0.008 RMS of [F,P]: 0.05635737116000 RMS of difference density: 0.03012426719856 Gap [au]: 0.34860843 ALPHA OCC: 9 BETA OCC: 9 ***KOHN-SHAM ENERGY IN STEP 4 IS -113.9973515959083414 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.020 Wall time [min]: 0.008 Constructing Fock-matrix... CPU time [min]: 0.021 Wall time [min]: 0.008 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -15.455176130087 CPU time [min]: 0.024 Wall time [min]: 0.009 RMS of [F,P]: 0.00203514084415 RMS of difference density: 0.00356449947357 Gap [au]: 0.35496915 ALPHA OCC: 9 BETA OCC: 9 ***KOHN-SHAM ENERGY IN STEP 5 IS -114.0255322244046141 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.025 Wall time [min]: 0.009 Constructing Fock-matrix... CPU time [min]: 0.025 Wall time [min]: 0.009 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -15.461797892411 CPU time [min]: 0.028 Wall time [min]: 0.010 RMS of [F,P]: 0.00081689781914 RMS of difference density: 0.00111176792865 Gap [au]: 0.35455075 ALPHA OCC: 9 BETA OCC: 9 ***KOHN-SHAM ENERGY IN STEP 6 IS -114.0256916937963041 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.029 Wall time [min]: 0.010 Constructing Fock-matrix... CPU time [min]: 0.029 Wall time [min]: 0.010 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -15.458540412205 CPU time [min]: 0.033 Wall time [min]: 0.011 RMS of [F,P]: 0.00024924162012 RMS of difference density: 0.00026746372930 Gap [au]: 0.35454759 ALPHA OCC: 9 BETA OCC: 9 ***KOHN-SHAM ENERGY IN STEP 7 IS -114.0257130186980703 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.033 Wall time [min]: 0.011 Constructing Fock-matrix... CPU time [min]: 0.033 Wall time [min]: 0.011 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -15.459186460739 CPU time [min]: 0.037 Wall time [min]: 0.012 RMS of [F,P]: 0.00001476637532 RMS of difference density: 0.00002169357996 Gap [au]: 0.35453579 ALPHA OCC: 9 BETA OCC: 9 ***KOHN-SHAM ENERGY IN STEP 8 IS -114.0257151391507051 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.037 Wall time [min]: 0.012 Constructing Fock-matrix... CPU time [min]: 0.038 Wall time [min]: 0.012 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -15.459172122618 CPU time [min]: 0.041 Wall time [min]: 0.013 RMS of [F,P]: 0.00000231049880 RMS of difference density: 0.00000304550075 Gap [au]: 0.35453526 ALPHA OCC: 9 BETA OCC: 9 ***KOHN-SHAM ENERGY IN STEP 9 IS -114.0257151484117770 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.041 Wall time [min]: 0.013 Constructing Fock-matrix... CPU time [min]: 0.042 Wall time [min]: 0.013 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -15.459173427124 CPU time [min]: 0.045 Wall time [min]: 0.014 RMS of [F,P]: 0.00000006808047 RMS of difference density: 0.00000010785500 Gap [au]: 0.35453521 ALPHA OCC: 9 BETA OCC: 9 ***KOHN-SHAM ENERGY IN STEP 10 IS -114.0257151486229077 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A FINAL ALPHA OCC: 9 FINAL BETA OCC: 9 ***FINAL KOHN-SHAM ENERGY: -114.0257151486229077 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ====================================================================== *** Calculation # 3 is finished *** ====================================================================== ====================================================================== *** Starting calculation # 4 *** ====================================================================== Writing MINP file ... ************************ 2022-10-10 18:17:14 ************************* Executing minp... Reading input from MINP... Input file: ! User defined keywords from MINP calc=pbe basis=sto-3g verbosity=2 charge=0 mult=1 ! Default keywords for ONIOM calculation mpitasks=1 unit=angs mem=499mb dens=0 geom=xyz 3 O 0.0000000000000000 0.0000000000000000 0.0000000000000000 H 0.0000000000000000 0.0000000000000000 0.9500000000000000 H 0.9107546489816094 0.0000000000000000 -0.3219968468143527 pointcharges 10 1.3199339999999999 0.0000000000000000 -0.4666620000000000 0.0000000000000000 1.3199390000000000 0.0000000000000000 -1.5556620000000001 0.0000000000000000 1.8332930000000001 0.8891650000000000 -0.1036600000000000 0.0000000000000000 2.0034689999999999 -1.1839200000000001 0.0166740000000000 0.0000000000000000 3.0301900000000002 -1.1839200000000001 -0.3463220000000000 0.0000000000000000 2.0034649999999998 -1.1839200000000001 1.1056740000000000 0.0000000000000000 1.3199339999999999 -2.3678400000000002 -0.4666620000000000************************* 1.8332930000000001 -3.2570049999999999 -0.1036600000000000************************* 0.2932140000000000 -2.3678400000000002 -0.1036660000000000************************* 1.3199390000000000 -2.3678400000000002 -1.5556620000000001************************* Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 agrid_pssp=ld0006-ld0194 agrid_pssp_sm=ld0006-ld0074 basis=sto-3g 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=scf ccmaxit=50 ccprog=mrcc ccsdalg=disk ccsdmkl=seq ccsdrest=off ccsdthreads=2 cctol=6 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=auto dfbasis_scf_sm=auto dfintran=ovirt dft=pbe 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=10 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=499mb mmprog= molden=on mpitasks=1 mulmet=0 mult=1 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=standard scfalg=auto scf_conv=auto scfdamp=0.7d0 scfdamp_mode=1 scfdamp_end=3 scfdamp_dampstep=0.d0 scfdamp_dtol=0.0d0 scfdamp_maxfact=0.7d0 scfdamp_minfact=0.7d0 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=6 scfext=10 scfguessdens= scfiguess=sad scfloc=off scflshift=0.20 scflshift_end=8 scflshift_dtol=0.0 scflshift_gaptol=0.20 scfmaxit=50 scftype= 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=angs usedisk=2 verbosity=2 wpairtol=0.100000000E-05 ************************ 2022-10-10 18:17:14 ************************* Executing integ... Allocation of 499.0 Mbytes of memory... forrtl: severe (64): input conversion error, unit 68, file /home/gytibor/br2_mrcc_test/MINP Image PC Routine Line Source integ 00000000041359EA Unknown Unknown Unknown integ 0000000004134F56 Unknown Unknown Unknown integ 000000000040BB94 Unknown Unknown Unknown integ 00000000004092C7 Unknown Unknown Unknown integ 000000000040669D Unknown Unknown Unknown libc-2.31.so 00007F08CBC1D083 __libc_start_main Unknown Unknown integ 00000000004065BE Unknown Unknown Unknown Fatal error in exec integ. Program will stop. ************************ 2022-10-10 18:17:14 ************************* Error at the termination of mrcc. **********************************************************************