********************************************************************** 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 ************************ 2022-04-08 21:15:26 ************************* Executing minp... Reading input from MINP... Input file: basis=aug-cc-pVDZ calc=MCSCF mult=2 charge=0 mem=16GB scftol=10 symm=off docc=11 mact=3 nstate=3 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... Warning! scfalg has been set to disk! 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=0.95 bpcompv=0.98 bpdfo=0.95 bpocc=0.95 bppdo=0.95 bppdv=0.98 bpedo=0.95 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=invsqrt dfbasis_cab=none dfbasis_cor=none dfbasis_scf=none dfbasis_scf_sm=none dfintran=ovirt dft=off dhexc=adc(2) diag=david docc=11 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=3 maxact=off maxdim=100 maxex=0 maxmicroit=100 mcscfiguess=hf mem=16gb 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=3 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=2 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=aughessg qmmm=off redcost_exc=off redcost_tddft=off refdet=none rest=0 rgrid=log3 rism=off rohfcore=semicanonical rohftype=standard scfalg=disk 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=mcscf scftol=10 scspe=1.d0 scsph=1.d0 scsps=0.0d0 scsps_t=0.0d0 scspt=0.0d0 scspt_t=0.0d0 scspv=1.d0 spairtol=1e-4 sqmprog= subminp=top symm=0 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 ************************ 2022-04-08 21:15:26 ************************* Executing integ... Allocation of 16.0 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]: 0.024 Wall time [min]: 0.025 Character table for point group C1: E A 1 Number of basis functions per irrep: A 123 Calculation of overlap integrals... CPU time [min]: 0.024 Wall time [min]: 0.026 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.187099E-03 CPU time [min]: 0.025 Wall time [min]: 0.026 Calculation of kinetic energy integrals... CPU time [min]: 0.025 Wall time [min]: 0.026 Calculation of dipole moment integrals... CPU time [min]: 0.025 Wall time [min]: 0.026 Calculation of second moment integrals... CPU time [min]: 0.025 Wall time [min]: 0.026 Calculation of third moment integrals... CPU time [min]: 0.026 Wall time [min]: 0.026 Calculation of linear momentum integrals... CPU time [min]: 0.026 Wall time [min]: 0.026 Calculation of angular momentum integrals... CPU time [min]: 0.026 Wall time [min]: 0.026 Calculation of nuclear attraction integrals... CPU time [min]: 0.026 Wall time [min]: 0.026 Calculation of prescreening integrals... CPU time [min]: 0.031 Wall time [min]: 0.026 Calculation of two-electron integrals... 1% done. 16% done. 29% done. 44% done. 71% done. 100% done. CPU time [min]: 0.492 Wall time [min]: 0.084 ************************ 2022-04-08 21:15:32 ************************* Executing scf... Allocation of 16.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.005 Wall time [min]: 0.004 RMS of [F,P]: 0.02106157728177 RMS of total difference density: 0.03664741145084 RMS of open-shell difference density: 0.00983571096456 Gap [au]: 0.32614180 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 1 IS -177.8679629485786222 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.034 Wall time [min]: 0.009 RMS of [F,P]: 0.01261955411690 RMS of total difference density: 0.02674191593752 RMS of open-shell difference density: 0.01151204723999 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]: 0.064 Wall time [min]: 0.015 RMS of [F,P]: 0.01557288753830 RMS of total difference density: 0.01342607677716 RMS of open-shell difference density: 0.00593515849475 Gap [au]: 0.30534843 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 3 IS -178.1273356584702867 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.093 Wall time [min]: 0.021 RMS of [F,P]: 0.00149180268434 RMS of total difference density: 0.00285082469396 RMS of open-shell difference density: 0.00181384451244 Gap [au]: 0.28861485 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 4 IS -178.5561024690991019 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.123 Wall time [min]: 0.026 RMS of [F,P]: 0.00075238452641 RMS of total difference density: 0.00098940575835 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 -178.5642617021778165 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.153 Wall time [min]: 0.032 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 -178.5658021972903953 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.183 Wall time [min]: 0.037 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 -178.5662840549437362 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.213 Wall time [min]: 0.043 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 -178.5666334635474186 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.243 Wall time [min]: 0.048 RMS of [F,P]: 0.00006578037993 RMS of total difference density: 0.00022138812037 RMS of open-shell difference density: 0.00021467282148 Gap [au]: 0.28902772 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 9 IS -178.5668904800094481 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.273 Wall time [min]: 0.054 RMS of [F,P]: 0.00000659282296 RMS of total difference density: 0.00002105144731 RMS of open-shell difference density: 0.00001506245138 Gap [au]: 0.28883784 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 10 IS -178.5669109663648442 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.303 Wall time [min]: 0.060 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 -178.5669111430680118 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.332 Wall time [min]: 0.065 RMS of [F,P]: 0.00000047724522 RMS of total difference density: 0.00000236004525 RMS of open-shell difference density: 0.00000212016891 Gap [au]: 0.28893384 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 12 IS -178.5669111884103870 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 0.362 Wall time [min]: 0.071 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 -178.5669111925348602 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 0.392 Wall time [min]: 0.076 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 -178.5669111946571377 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 0.422 Wall time [min]: 0.082 RMS of [F,P]: 0.00000010701114 RMS of total difference density: 0.00000093587134 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 -178.5669111958724216 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 0.452 Wall time [min]: 0.087 RMS of [F,P]: 0.00000003291437 RMS of total difference density: 0.00000027451319 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 -178.5669111962780846 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 0.482 Wall time [min]: 0.093 RMS of [F,P]: 0.00000001097634 RMS of total difference density: 0.00000009027562 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 -178.5669111962980082 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 0.512 Wall time [min]: 0.098 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 -178.5669111962989746 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 0.542 Wall time [min]: 0.104 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 -178.5669111962991167 [AU] ====================================================================== ITERATION STEP 20 CPU time [min]: 0.572 Wall time [min]: 0.110 RMS of [F,P]: 0.00000000029324 RMS of total difference density: 0.00000000345519 RMS of open-shell difference density: 0.00000000331193 Gap [au]: 0.28893437 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 20 IS -178.5669111962988325 [AU] ====================================================================== ITERATION STEP 21 CPU time [min]: 0.602 Wall time [min]: 0.115 RMS of [F,P]: 0.00000000008549 RMS of total difference density: 0.00000000105075 RMS of open-shell difference density: 0.00000000100365 Gap [au]: 0.28893437 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 21 IS -178.5669111962987472 [AU] ====================================================================== ITERATION STEP 22 CPU time [min]: 0.631 Wall time [min]: 0.121 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 -178.5669111962990030 [AU] ====================================================================== ITERATION STEP 23 CPU time [min]: 0.661 Wall time [min]: 0.126 RMS of [F,P]: 0.00000000000446 RMS of total difference density: 0.00000000006245 RMS of open-shell difference density: 0.00000000005820 Gap [au]: 0.28893437 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 23 IS -178.5669111962988893 [AU] ====================================================================== ITERATION STEP 24 CPU time [min]: 0.691 Wall time [min]: 0.132 RMS of [F,P]: 0.00000000000160 RMS of total difference density: 0.00000000001701 RMS of open-shell difference density: 0.00000000001590 Gap [au]: 0.28893437 ALPHA OCC: 14 BETA OCC: 13 ***HARTREE-FOCK ENERGY IN STEP 24 IS -178.5669111962989177 [AU] ====================================================================== ITERATION STEP 25 CPU time [min]: 0.721 Wall time [min]: 0.137 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 -178.5669111962988893 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A FINAL ALPHA OCC: 14 FINAL BETA OCC: 13 ***FINAL HARTREE-FOCK ENERGY: -178.5669111962988893 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2022-04-08 21:15:40 ************************* Executing scf... @scfsetup: the forced occuapation is Allocation of 16.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.004 Wall time [min]: 0.004 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 1 IS -178.5669111962989746 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.101 Wall time [min]: 0.023 Gradient norm: 6.9495E-12 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 5.61083E-01 Microiteration 2 Norm of the residual vector: 9.75682E-02 Microiteration 3 Norm of the residual vector: 3.91299E-02 Microiteration 4 Norm of the residual vector: 3.28972E-02 Microiteration 5 Norm of the residual vector: 4.02894E-02 Microiteration 6 Norm of the residual vector: 3.10749E-02 Microiteration 7 Norm of the residual vector: 2.15724E-02 Microiteration 8 Norm of the residual vector: 5.10343E-02 Microiteration 9 Norm of the residual vector: 3.47316E-02 Microiteration 10 Norm of the residual vector: 2.77791E-02 Microiteration 11 Norm of the residual vector: 2.83363E-02 Microiteration 12 Norm of the residual vector: 3.99287E-02 Microiteration 13 Norm of the residual vector: 1.82657E-02 Microiteration 14 Norm of the residual vector: 6.37166E-03 Microiteration 15 Norm of the residual vector: 2.01012E-03 Microiteration 16 Norm of the residual vector: 7.40613E-04 Microiteration 17 Norm of the residual vector: 2.25257E-04 Microiteration 18 Norm of the residual vector: 4.03438E-05 Microiteration 19 Norm of the residual vector: 2.39947E-05 Microiteration 20 Norm of the residual vector: 2.53722E-05 Microiteration 21 Norm of the residual vector: 3.20302E-05 Microiteration 22 Norm of the residual vector: 7.05908E-05 Microiteration 23 Norm of the residual vector: 3.45193E-05 Microiteration 24 Norm of the residual vector: 6.78426E-06 Microiteration 25 Norm of the residual vector: 2.32249E-06 Microiteration 26 Norm of the residual vector: 6.43161E-07 Microiteration 27 Norm of the residual vector: 8.68918E-08 Microiteration 28 Norm of the residual vector: 1.89933E-08 Microiteration 29 Norm of the residual vector: 2.70558E-09 Microiteration 30 Norm of the residual vector: 5.18413E-10 Microiteration 31 Norm of the residual vector: 1.31628E-10 Microiteration 32 Norm of the residual vector: 1.93657E-11 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -178.5638991782453218 [AU] SCF energy in microiteration 2 is -178.5669111962990314 [AU] Steplength is too small! Augemented Hessian step has been rejected! ********************************************************************** RMS of occupied difference density: 0.00000000000000 RMS of active difference density: 0.00000000000000 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 2 IS -178.5669111962989746 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 2.423 Wall time [min]: 0.583 Gradient norm: 6.9495E-12 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 6.94955E-12 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000000000000 RMS of active difference density: 0.00000000000000 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 3 IS -178.5669111962989746 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! ***FINAL MCSCF ENERGY: -178.5669111962989746 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== forrtl: severe (24): end-of-file during read, unit -5, file Internal List-Directed Read Image PC Routine Line Source dmrcc 0000000001284F08 Unknown Unknown Unknown dmrcc 00000000012B1F92 Unknown Unknown Unknown dmrcc 00000000012B0D14 Unknown Unknown Unknown dmrcc 00000000004AAA73 Unknown Unknown Unknown dmrcc 000000000040ABE0 Unknown Unknown Unknown dmrcc 0000000000401EFD Unknown Unknown Unknown dmrcc 0000000000400DF2 Unknown Unknown Unknown dmrcc 00000000013571F9 Unknown Unknown Unknown dmrcc 0000000000400CCA Unknown Unknown Unknown