The following changes have to be made to the Public Domain version of Mopac 7, as available at the Computational Chemistry Archive: gopher://www.ccl.net:73/11/software/SOURCES/FORTRAN/mopac7_sources in order to compile it with f2c/gcc combo for MS DOS machine. In addition to the problems reported by Jiro TOYODA , Eberhard Heuser-Hofmann and jstewart@fujitsu.com (Dr. James Stewart) (see original messages at the same URL), several common block and call argument list mismatches, variable names misspellings, uninitialized variables etc. were fixed. Additionally, test data from Mopac6 PD distribution (available at URL gopher://www.ccl.net:73/11/software/SOURCES/FORTRAN/mopac6_sources) was added. Although this version seems to reproduce the heats of formation given in test samples, there is no guarantee it will work for anything else :-) Note for COSMO users: Although (after fixing several problems in the original mopac code) COSMO heats of formation (reported in JCS Perkin Trans II, 1993, pp 799-805) are now reproduced reasonably well (withing few tenths of kcal) and geometry optimization now works both with BFGS and EF, COSMO implementation in Mopac7 is probably not as solid as it could have been. Makefile is configured for cross-compiler running on SGI machine, so some changes will be necessary in order to use it on other platforms. In order to apply these changes, you will need patch, available from the usual places (e.g. ftp://prep.ai.mit.edu/pub/gnu). Serge Pachkovsky, ps@ocisgi7.unizh.ch diff -cdN ../src.old//1scf.dat ./1scf.dat *** ../src.old//1scf.dat --- ./1scf.dat Thu Jan 26 14:22:19 1995 *************** *** 0 **** --- 1,211 ---- + SYMMETRY 1SCF GRADIENTS + Formaldehyde, for Demonstration Purposes + HEAT OF FORMATION SHOULD BE -32.8819 KCAL + O 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2902 + C 1.2164870 1 0.000000 0 0.000000 0 1 0 0 0.2921 + H 1.1061273 1 123.510934 1 0.000000 0 2 1 0 -0.0010 + H 1.1061273 0 123.510934 0 -179.999994 0 2 1 3 -0.0010 + + 3 1 4 + 3 2 4 + + 1SCF T=25M GRADIENTS PULAY PRECISE + DOUBLET RHF ETHYL RADICAL + CALCULATED HEAT OF FORMATION SHOULD BE = 12.824 + C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1384 + C 1.4791477 1 0.000000 0 0.000000 0 1 0 0 0.0558 + H 1.1093748 1 111.309966 1 0.000000 0 2 1 0 -0.0023 + H 1.1094442 1 111.719813 1 120.266333 1 2 1 3 -0.0035 + H 1.1096173 1 110.109742 1 -119.815906 1 2 1 3 0.0005 + H 1.0819233 1 121.212473 1 38.132703 1 1 2 3 0.0437 + H 1.0817007 1 121.505329 1 -142.585074 1 1 2 3 0.0443 + + 1SCF PRECISE GRADIENTS PULAY BIRADICAL SYMMETRY + BIRADICAL FORM OF ETHYLENE + CALCULATED HEAT OF FORMATION SHOULD BE = 45.146 + C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1003 + C 1.4411597 1 0.000000 0 0.000000 0 1 0 0 -0.1003 + H 1.0815188 1 120.939334 1 0.000000 0 2 1 0 0.0501 + H 1.0815188 0 120.939334 0 180.000000 0 2 1 3 0.0501 + H 1.0815188 0 120.939334 0 90.000000 0 1 2 3 0.0501 + H 1.0815188 0 120.939334 0 -90.000000 0 1 2 3 0.0501 + + 3 1 4 5 6 + 3 2 4 5 6 + + MECI DEBUG 1SCF PULAY EXCITED SYMMETRY + EXCITED SINGLET STATE OF D2D ETHYLENE + CALCULATED HEAT OF FORMATION SHOULD BE = 106.651 + C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0931 + C 1.3297665 1 0.000000 0 0.000000 0 1 0 0 -0.0920 + H 1.1003051 1 125.388161 1 0.000000 0 2 1 0 0.0462 + H 1.1003051 0 125.388161 0 180.000000 0 2 1 3 0.0462 + H 1.1003051 0 125.388161 0 90.000000 0 1 2 3 0.0463 + H 1.1003051 0 125.388161 0 -90.000000 0 1 2 3 0.0463 + + 3 1 4 5 6 + 3 2 4 5 6 + + GRADIENTS PULAY TRIPLET SYMMETRY NOANCI SCFCRT=1.D-9 1SCF + RHF TRIPLET FORM OF D2D ETHYLENE + CALCULATED HEAT OF FORMATION SHOULD BE = 45.136 + C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1003 + C 1.4414372 1 0.000000 0 0.000000 0 1 0 0 -0.1003 + H 1.0819773 1 120.961344 1 0.000000 0 2 1 0 0.0501 + H 1.0819773 0 120.961344 0 180.000000 0 2 1 3 0.0501 + H 1.0819773 0 120.961344 0 90.000000 0 1 2 3 0.0501 + H 1.0819773 0 120.961344 0 -90.000000 0 1 2 3 0.0501 + + 3 1 4 5 6 + 3 2 4 5 6 + + 1SCF GRADIENTS PULAY UHF SYMMETRY + UHF SINGLET FORM OF D2D ETHYLENE + CALCULATED HEAT OF FORMATION SHOULD BE = 39.724 + C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0984 + C 1.4336926 1 0.000000 0 0.000000 0 1 0 0 -0.0984 + H 1.0845074 1 121.394373 1 0.000000 0 2 1 0 0.0492 + H 1.0845074 0 121.394373 0 180.000000 0 2 1 3 0.0492 + H 1.0845074 0 121.394373 0 90.000000 0 1 2 3 0.0492 + H 1.0845074 0 121.394373 0 -90.000000 0 1 2 3 0.0492 + + 3 1 4 5 6 + 3 2 4 5 6 + + 1SCF GRADIENTS UHF HYPERFINE + UHF DOUBLET CALCULATION OF ETHYL RADICAL + CALCULATED HEAT OF FORMATION SHOULD BE = 10.546 + C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1337 + C 1.4757902 1 0.000000 0 0.000000 0 1 0 0 0.0516 + H 1.1108691 1 111.273246 1 0.000000 0 2 1 0 -0.0017 + H 1.1095905 1 111.932278 1 120.651973 1 2 1 3 -0.0035 + H 1.1123214 1 110.544048 1 -119.359340 1 2 1 3 -0.0001 + H 1.0826801 1 121.170463 1 44.960564 1 1 2 3 0.0432 + H 1.0822837 1 121.670325 1 -135.692653 1 1 2 3 0.0442 + + 1SCF GRADIENTS TRIPLET PULAY UHF SYMMETRY + UHF TRIPLET FORM OF D2D ETHYLENE + CALCULATED HEAT OF FORMATION SHOULD BE = 41.668 + C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1000 + C 1.4365573 1 0.000000 0 0.000000 0 1 0 0 -0.1000 + H 1.0835106 1 121.240393 1 0.000000 0 2 1 0 0.0500 + H 1.0835106 0 121.240393 0 180.000000 0 2 1 3 0.0500 + H 1.0835106 0 121.240393 0 90.000000 0 1 2 3 0.0500 + H 1.0835106 0 121.240393 0 -90.000000 0 1 2 3 0.0500 + + 3 1 4 5 6 + 3 2 4 5 6 + + GRADIENTS MINDO3 PULAY SYMMETRY 1SCF PRECISE + MINDO/3 CALCULATION OF FORMALDEHYDE + CALCULATED HEAT OF FORMATION SHOULD BE = -25.561 + XX 0.0000000 0 0.000000 0 0.000000 0 0 0 0 + H 1.0000000 0 0.000000 0 0.000000 0 1 0 0 -0.1091 + C 1.1230407 1 180.000000 0 0.000000 0 2 1 0 0.6433 + H 1.1230407 0 106.817852 1 180.000000 0 3 2 1 -0.1091 + O 1.1813937 1 126.591058 1 180.000000 0 3 2 4 -0.4250 + XX 0.9800000 1 118.854084 1 180.000000 0 3 2 4 + + 3 1 4 + + GRADIENTS MINDO3 PULAY PRECISE 1SCF + MINDO/3 RHF CALCULATION OF ETHYL RADICAL + CALCULATED HEAT OF FORMATION SHOULD BE = 21.786 + C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0871 + C 1.4429517 1 0.000000 0 0.000000 0 1 0 0 0.1261 + H 1.1104804 1 113.153612 1 0.000000 0 2 1 0 -0.0264 + H 1.1109080 0 113.519501 0 120.856920 1 2 1 3 -0.0270 + H 1.1123210 0 111.597420 0 -119.423264 0 2 1 3 -0.0264 + H 1.0964460 0 122.469931 0 41.801964 0 1 2 3 0.0204 + H 1.0964210 0 122.612868 0 -156.436885 0 1 2 3 0.0204 + + MMOK 1SCF GRADIENTS + Formamide + HEAT OF FORMATION SHOULD BE -39.381 KCAL + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1889 + N 0.9944977 1 0.000000 0 0.000000 0 1 0 0 -0.4301 + H 0.9922729 1 115.682068 1 0.000000 0 2 1 0 0.1797 + C 1.3889243 1 123.068510 1 -179.949693 1 2 1 3 0.3754 + O 1.2269743 1 120.917841 1 -0.024668 1 4 2 1 -0.3704 + H 1.1081569 1 114.505142 1 179.980350 1 4 2 1 0.0565 + + NOMM 1SCF GRADIENTS PM3 + Formamide + HEAT OF FORMATION SHOULD BE -41.823857 KCAL + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0600 + N 0.9963059 1 0.000000 0 0.000000 0 1 0 0 -0.0312 + H 0.9941621 1 113.012144 1 0.000000 0 2 1 0 0.0462 + C 1.4128878 1 116.558032 1 135.656202 1 2 1 3 0.2141 + O 1.2165264 1 118.501522 1 16.961282 1 4 2 1 -0.3693 + H 1.1020440 1 117.785337 1 -167.664143 1 4 2 1 0.0803 + + 1SCF GRADIENTS OPEN(1,1) SYMMETRY ESR DEPVAR=1.0 + Methyl radical + HEAT OF FORMATION SHOULD BE = 25.796 KCAL + C 0.0000000 0 28.000000 0 0.000000 0 0 0 0 -0.0901 + XX 1.0778455 1 0.000000 0 0.000000 0 1 0 0 + XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 + H 1.0778455 0 90.003666 1 180.000000 0 1 2 3 0.0300 + H 1.0778455 0 90.003666 0 60.000000 0 1 2 3 0.0300 + H 1.0778455 0 90.003666 0 -60.000000 0 1 2 3 0.0300 + + 2 1 4 5 + 2 18 6 + 4 2 5 6 + + SYMMETRY C.I.=(4,3) MICROS=16 1SCF GRADIENTS + HEAT OF FORMATION SHOULD BE -6.830 + + N 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2288 + XX 1.0076190 1 0.000000 0 0.000000 0 1 0 0 + XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 + H 1.0076190 0 113.280330 1 180.000000 0 1 2 3 0.0763 + H 1.0076190 0 113.280330 0 60.000000 0 1 2 3 0.0763 + H 1.0076190 0 113.280330 0 -60.000000 0 1 2 3 0.0763 + + 2 1 4 5 6 + 4 2 5 6 + + MICROS + 11101110 + 11101101 + 11101011 + 11100111 + 11011110 + 11011101 + 11011011 + 11010111 + 10111110 + 10111101 + 10111011 + 10110111 + 01111110 + 01111101 + 01111011 + 01110111 + OPEN(2,2) MECI PRECISE GRADIENTS ROOT=2 SINGLET SYMMETRY T=25M 1SCF + BIRADICAL FORM OF ETHYLENE + HEAT OF FORMATION SHOULD BE = 106.651 KCAL + C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0925 + C 1.3297679 1 0.000000 0 0.000000 0 1 0 0 -0.0925 + H 1.1003061 1 125.388703 1 0.000000 0 2 1 0 0.0463 + H 1.1003061 0 125.388703 0 -179.998172 1 2 1 3 0.0463 + H 1.1003061 0 125.388703 0 89.999422 0 1 2 3 0.0463 + H 1.1003061 0 125.388703 0 -90.000682 0 1 2 3 0.0463 + + 3 1 4 5 6 + 3 2 4 5 6 + + SCFCRT=1.D-9 PRECISE GRADIENTS + OPEN(2,2) TRIPLET + SYMMETRY T=25M DEBUG 1SCF LARGE DEBUG MECI + BIRADICAL FORM OF ETHYLENE + CALCULATED HEAT OF FORMATION SHOULD BE = 45.1355 + C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1003 + C 1.4411244 1 0.000000 0 0.000000 0 1 0 0 -0.1003 + H 1.0814687 1 120.931175 1 0.000000 0 2 1 0 0.0502 + H 1.0814687 0 120.931175 0 180.000000 0 2 1 3 0.0502 + H 1.0814687 0 120.931175 0 90.000000 0 1 2 3 0.0502 + H 1.0814687 0 120.931175 0 -90.000000 0 1 2 3 0.0502 + + 3 1 4 5 6 + 3 2 4 5 6 diff -cdN ../src.old//Makefile ./Makefile *** ../src.old//Makefile Tue Jan 26 01:11:48 1993 --- ./Makefile Fri Mar 10 08:54:16 1995 *************** *** 7,29 **** # make Makes the MOPAC file # make clean Clean up disk to minimum config # ! FFLAGS = -O -c -static HDRS = SIZES - SRCS:sh = ls *.f - OBJS = $(SRCS:.f=.o) - SIZEDEPSRC:sh = grep -l -i ' INCLUDE ' *.f; true - SIZEDEPEND = $(SIZEDEPSRC:.f=.o) ! mopac.exe: SIZES $(OBJS) ! @echo -n "Loading mopac.exe ... " ! f77 -O $(OBJS) -o mopac.exe @echo "done" clean: ! rm -f $(OBJS) ! $(SIZEDEPEND): $$< $(HDRS) ! $(FC) $(FFLAGS) $< ### --- 7,96 ---- # make Makes the MOPAC file # make clean Clean up disk to minimum config # ! F77 = ./f77pc ! CC = gcc ! FFLAGS = -A -b i386-any-go32 -O2 -finline-functions -ffast-math -m486 ! LD = gcc -b i386-any-go32 -Wl,-Map,mopac.map ! LIBS = -lf2c -lm ! # ! #F77 = f77 ! #CC = cc ! #FFLAGS = -non_shared -static -O2 -g3 ! #LD = $(F77) $(FFLAGS) ! #LIBS = ! # ! RM = rm HDRS = SIZES ! FLARGE = greenf.f esp.f ! DUMMIES = fdummy.f ! FEXTRA = $(FLARGE) ! FSRCS = \ ! aababc.f addfck.f addhcr.f addnuc.f analyt.f anavib.f axis.f block.f \ ! bonds.f brlzon.f btoc.f calpar.f capcor.f cdiag.f chrge.f cnvg.f \ ! compfg.f consts.f cqden.f datin.f dcart.f delmol.f delri.f denrot.f \ ! densit.f depvar.f deri0.f deri1.f deri2.f deri21.f deri22.f deri23.f \ ! deritr.f deriv.f dernvo.f ders.f dfock2.f dfpsav.f dgemm.f dgemv.f \ ! dger.f dgetf2.f dgetrf.f dgetri.f diag.f diat.f diat2.f diegrd.f \ ! dielen.f diis.f dijkl1.f dijkl2.f dipind.f dipole.f dlaswp.f dofs.f \ ! dot.f drc.f drcout.f dtrmm.f dtrmv.f dtrsm.f dtrti2.f dtrtri.f dvfill.f \ ! ef.f enpart.f exchng.f ffhpol.f flepo.f fmat.f fock1.f fock2.f \ ! force.f formxy.f forsav.f frame.f freqcy.f geout.f geoutg.f getgeg.f \ ! getgeo.f getsym.f gettxt.f gmetry.f gover.f grid.f h1elec.f \ ! haddon.f hcore.f helect.f hqrii.f ijkl.f ilaenv.f initsv.f interp.f \ ! iter.f jcarin.f linmin.f local.f locmin.f lsame.f makpol.f mamult.f \ ! matou1.f matout.f matpak.f meci.f mecid.f mecih.f mecip.f moldat.f \ ! molval.f mopac.f mullik.f mult.f nllsq.f nuchar.f parsav.f partxy.f \ ! pathk.f paths.f perm.f polar.f powsav.f powsq.f prtdrc.f quadr.f \ ! react1.f reada.f readmo.f refer.f repp.f rotat.f rotate.f rsp.f \ ! search.f second.f setupg.f solrot.f swap.f sympro.f symtry.f symtrz.f \ ! thermo.f timer.f timout.f update.f vecprt.f writmo.f wrtkey.f \ ! wrttxt.f xerbla.f xyzint.f $(FEXTRA) ! ! CSRCS = f2c_mopac.c ! ! OBJS = $(FSRCS:.f=.o) $(CSRCS:.c=.o) ! MOPAC = mopac ! MOPACSHELL = mopac.csh ! BINDIR = /usr/local/bin ! OWNER = root.bin ! ! $(MOPAC): f77pc SIZES $(OBJS) ! @echo -n "Loading $@ ... " ! $(LD) -o $@ $(OBJS) $(LIBS) @echo "done" + .SUFFIXES: .c .f + + f77pc: f77pc.c + $(CC) -o f77pc f77pc.c + + $(FSRCS:.f=.o): $($@:.o=.f) + $(F77) -c $(FFLAGS) $(@:.o=.f) + + $(CSRCS:.c=.o): $($@:.o=.c) + $(F77) -c $(FFLAGS) $(@:.o=.c) + clean: ! $(RM) $(OBJS) $(FSRCS:.f=.c) $(DUMMIES:.f=.c) $(FLARGE:.f=.c) $(DUMMIES:.f=.o) $(FLARGE:.f=.o) + cleandepend: + $(RM) $(SIZEDEPEND) *.trace core ! cleanall: clean ! $(RM) $(MOPAC) ! ! deinstall: ! $(RM) $(BINDIR)/$(MOPAC) $(BINDIR)/$(MOPACSHELL) ! ! install: $(MOPAC) $(MOPACSHELL) ! strip $(MOPAC) ! chmod 755 $(MOPAC) $(MOPACSHELL) ! chown $(OWNER) $(MOPAC) $(MOPACSHELL) ! /bin/cp -p $(MOPAC) $(BINDIR)/$(MOPAC) ! /bin/cp -p $(MOPACSHELL) $(BINDIR)/$(MOPACSHELL) ! ! ftnchek: ! ftnchek -array=2 -volatile -wordsize=4 -common=2 -pure=no -truncation=no -verbose=no -pretty=no -calltree $(SRCS) ### diff -cdN ../src.old//Makefile.big ./Makefile.big *** ../src.old//Makefile.big --- ./Makefile.big Fri Mar 10 08:36:40 1995 *************** *** 0 **** --- 1,96 ---- + # + # Makefile for making the executable of program MOPAC + # + # + # Valid Commands of this makefile + # + # make Makes the MOPAC file + # make clean Clean up disk to minimum config + # + F77 = ./f77pc + CC = gcc + FFLAGS = -A -b i386-any-go32 -O2 -finline-functions -ffast-math -m486 + LD = gcc -b i386-any-go32 -Wl,-Map,mopac.map + LIBS = -lf2c -lm + # + #F77 = f77 + #CC = cc + #FFLAGS = -non_shared -static -O2 -g3 + #LD = $(F77) $(FFLAGS) + #LIBS = + # + RM = rm + HDRS = SIZES + + FLARGE = greenf.f esp.f + DUMMIES = fdummy.f + FEXTRA = $(FLARGE) + FSRCS = \ + aababc.f addfck.f addhcr.f addnuc.f analyt.f anavib.f axis.f block.f \ + bonds.f brlzon.f btoc.f calpar.f capcor.f cdiag.f chrge.f cnvg.f \ + compfg.f consts.f cqden.f datin.f dcart.f delmol.f delri.f denrot.f \ + densit.f depvar.f deri0.f deri1.f deri2.f deri21.f deri22.f deri23.f \ + deritr.f deriv.f dernvo.f ders.f dfock2.f dfpsav.f dgemm.f dgemv.f \ + dger.f dgetf2.f dgetrf.f dgetri.f diag.f diat.f diat2.f diegrd.f \ + dielen.f diis.f dijkl1.f dijkl2.f dipind.f dipole.f dlaswp.f dofs.f \ + dot.f drc.f drcout.f dtrmm.f dtrmv.f dtrsm.f dtrti2.f dtrtri.f dvfill.f \ + ef.f enpart.f exchng.f ffhpol.f flepo.f fmat.f fock1.f fock2.f \ + force.f formxy.f forsav.f frame.f freqcy.f geout.f geoutg.f getgeg.f \ + getgeo.f getsym.f gettxt.f gmetry.f gover.f grid.f h1elec.f \ + haddon.f hcore.f helect.f hqrii.f ijkl.f ilaenv.f initsv.f interp.f \ + iter.f jcarin.f linmin.f local.f locmin.f lsame.f makpol.f mamult.f \ + matou1.f matout.f matpak.f meci.f mecid.f mecih.f mecip.f moldat.f \ + molval.f mopac.f mullik.f mult.f nllsq.f nuchar.f parsav.f partxy.f \ + pathk.f paths.f perm.f polar.f powsav.f powsq.f prtdrc.f quadr.f \ + react1.f reada.f readmo.f refer.f repp.f rotat.f rotate.f rsp.f \ + search.f second.f setupg.f solrot.f swap.f sympro.f symtry.f symtrz.f \ + thermo.f timer.f timout.f update.f vecprt.f writmo.f wrtkey.f \ + wrttxt.f xerbla.f xyzint.f $(FEXTRA) + + CSRCS = f2c_mopac.c + + OBJS = $(FSRCS:.f=.o) $(CSRCS:.c=.o) + MOPAC = mopac + MOPACSHELL = mopac.csh + BINDIR = /usr/local/bin + OWNER = root.bin + + $(MOPAC): f77pc SIZES $(OBJS) + @echo -n "Loading $@ ... " + $(LD) -o $@ $(OBJS) $(LIBS) + @echo "done" + + .SUFFIXES: .c .f + + f77pc: f77pc.c + $(CC) -o f77pc f77pc.c + + $(FSRCS:.f=.o): $($@:.o=.f) + $(F77) -c $(FFLAGS) $(@:.o=.f) + + $(CSRCS:.c=.o): $($@:.o=.c) + $(F77) -c $(FFLAGS) $(@:.o=.c) + + clean: + $(RM) $(OBJS) $(FSRCS:.f=.c) $(DUMMIES:.f=.c) $(FLARGE:.f=.c) $(DUMMIES:.f=.o) $(FLARGE:.f=.o) + + cleandepend: + $(RM) $(SIZEDEPEND) *.trace core + + cleanall: clean + $(RM) $(MOPAC) + + deinstall: + $(RM) $(BINDIR)/$(MOPAC) $(BINDIR)/$(MOPACSHELL) + + install: $(MOPAC) $(MOPACSHELL) + strip $(MOPAC) + chmod 755 $(MOPAC) $(MOPACSHELL) + chown $(OWNER) $(MOPAC) $(MOPACSHELL) + /bin/cp -p $(MOPAC) $(BINDIR)/$(MOPAC) + /bin/cp -p $(MOPACSHELL) $(BINDIR)/$(MOPACSHELL) + + ftnchek: + ftnchek -array=2 -volatile -wordsize=4 -common=2 -pure=no -truncation=no -verbose=no -pretty=no -calltree $(SRCS) + + ### diff -cdN ../src.old//Makefile.sml ./Makefile.sml *** ../src.old//Makefile.sml --- ./Makefile.sml Fri Mar 10 08:54:12 1995 *************** *** 0 **** --- 1,96 ---- + # + # Makefile for making the executable of program MOPAC + # + # + # Valid Commands of this makefile + # + # make Makes the MOPAC file + # make clean Clean up disk to minimum config + # + F77 = ./f77pc + CC = gcc + FFLAGS = -A -b i386-any-go32 -O2 -finline-functions -ffast-math -m486 + LD = gcc -b i386-any-go32 -Wl,-Map,mopac.map + LIBS = -lf2c -lm + # + #F77 = f77 + #CC = cc + #FFLAGS = -non_shared -static -O2 -g3 + #LD = $(F77) $(FFLAGS) + #LIBS = + # + RM = rm + HDRS = SIZES + + FLARGE = greenf.f esp.f + DUMMIES = fdummy.f + FEXTRA = $(DUMMIES) + FSRCS = \ + aababc.f addfck.f addhcr.f addnuc.f analyt.f anavib.f axis.f block.f \ + bonds.f brlzon.f btoc.f calpar.f capcor.f cdiag.f chrge.f cnvg.f \ + compfg.f consts.f cqden.f datin.f dcart.f delmol.f delri.f denrot.f \ + densit.f depvar.f deri0.f deri1.f deri2.f deri21.f deri22.f deri23.f \ + deritr.f deriv.f dernvo.f ders.f dfock2.f dfpsav.f dgemm.f dgemv.f \ + dger.f dgetf2.f dgetrf.f dgetri.f diag.f diat.f diat2.f diegrd.f \ + dielen.f diis.f dijkl1.f dijkl2.f dipind.f dipole.f dlaswp.f dofs.f \ + dot.f drc.f drcout.f dtrmm.f dtrmv.f dtrsm.f dtrti2.f dtrtri.f dvfill.f \ + ef.f enpart.f exchng.f ffhpol.f flepo.f fmat.f fock1.f fock2.f \ + force.f formxy.f forsav.f frame.f freqcy.f geout.f geoutg.f getgeg.f \ + getgeo.f getsym.f gettxt.f gmetry.f gover.f grid.f h1elec.f \ + haddon.f hcore.f helect.f hqrii.f ijkl.f ilaenv.f initsv.f interp.f \ + iter.f jcarin.f linmin.f local.f locmin.f lsame.f makpol.f mamult.f \ + matou1.f matout.f matpak.f meci.f mecid.f mecih.f mecip.f moldat.f \ + molval.f mopac.f mullik.f mult.f nllsq.f nuchar.f parsav.f partxy.f \ + pathk.f paths.f perm.f polar.f powsav.f powsq.f prtdrc.f quadr.f \ + react1.f reada.f readmo.f refer.f repp.f rotat.f rotate.f rsp.f \ + search.f second.f setupg.f solrot.f swap.f sympro.f symtry.f symtrz.f \ + thermo.f timer.f timout.f update.f vecprt.f writmo.f wrtkey.f \ + wrttxt.f xerbla.f xyzint.f $(FEXTRA) + + CSRCS = f2c_mopac.c + + OBJS = $(FSRCS:.f=.o) $(CSRCS:.c=.o) + MOPAC = mopac + MOPACSHELL = mopac.csh + BINDIR = /usr/local/bin + OWNER = root.bin + + $(MOPAC): f77pc SIZES $(OBJS) + @echo -n "Loading $@ ... " + $(LD) -o $@ $(OBJS) $(LIBS) + @echo "done" + + .SUFFIXES: .c .f + + f77pc: f77pc.c + $(CC) -o f77pc f77pc.c + + $(FSRCS:.f=.o): $($@:.o=.f) + $(F77) -c $(FFLAGS) $(@:.o=.f) + + $(CSRCS:.c=.o): $($@:.o=.c) + $(F77) -c $(FFLAGS) $(@:.o=.c) + + clean: + $(RM) $(OBJS) $(FSRCS:.f=.c) $(DUMMIES:.f=.c) $(FLARGE:.f=.c) $(DUMMIES:.f=.o) $(FLARGE:.f=.o) + + cleandepend: + $(RM) $(SIZEDEPEND) *.trace core + + cleanall: clean + $(RM) $(MOPAC) + + deinstall: + $(RM) $(BINDIR)/$(MOPAC) $(BINDIR)/$(MOPACSHELL) + + install: $(MOPAC) $(MOPACSHELL) + strip $(MOPAC) + chmod 755 $(MOPAC) $(MOPACSHELL) + chown $(OWNER) $(MOPAC) $(MOPACSHELL) + /bin/cp -p $(MOPAC) $(BINDIR)/$(MOPAC) + /bin/cp -p $(MOPACSHELL) $(BINDIR)/$(MOPACSHELL) + + ftnchek: + ftnchek -array=2 -volatile -wordsize=4 -common=2 -pure=no -truncation=no -verbose=no -pretty=no -calltree $(SRCS) + + ### diff -cdN ../src.old//SIZES ./SIZES *** ../src.old//SIZES Wed Jun 16 05:13:40 1993 --- ./SIZES Fri Mar 10 08:54:28 1995 *************** *** 10,18 **** * ISYBYL = 1 IF MOPAC IS TO BE USED IN THE SYBYL PACKAGE, =0 OTHERWISE * SEE ALSO NMECI, NPULAY AND MESP AT THE END OF THIS FILE * ! PARAMETER (MAXHEV=30, MAXLIT=30) PARAMETER (MAXTIM=3600, MAXDMP=3600) ! PARAMETER (ISYBYL=1) * ************************************************************************ * --- 10,18 ---- * ISYBYL = 1 IF MOPAC IS TO BE USED IN THE SYBYL PACKAGE, =0 OTHERWISE * SEE ALSO NMECI, NPULAY AND MESP AT THE END OF THIS FILE * ! PARAMETER (MAXHEV=60, MAXLIT=60) PARAMETER (MAXTIM=3600, MAXDMP=3600) ! PARAMETER (ISYBYL=0) * ************************************************************************ * *************** *** 43,53 **** PARAMETER (MPACK=(MAXORB*(MAXORB+1))/2) PARAMETER (MAXPR=6*MAXORB) PARAMETER (MAXALL=4*MAXHEV+3*MAXLIT) ! PARAMETER (NMECI=11, NPULAY=MPACK, MMCI=60) PARAMETER (MESP=50000) PARAMETER (LENABC=400) PARAMETER (LENAB2=LENABC*(LENABC+5)) PARAMETER (NPPA = 1082, MAXNSS = 500) PARAMETER (MAXDEN=10*MAXHEV+MAXLIT) ************************************************************************ *DECK MOPAC --- 43,55 ---- PARAMETER (MPACK=(MAXORB*(MAXORB+1))/2) PARAMETER (MAXPR=6*MAXORB) PARAMETER (MAXALL=4*MAXHEV+3*MAXLIT) ! PARAMETER (NMECI=8, NPULAY=MPACK, MMCI=60) PARAMETER (MESP=50000) PARAMETER (LENABC=400) PARAMETER (LENAB2=LENABC*(LENABC+5)) PARAMETER (NPPA = 1082, MAXNSS = 500) PARAMETER (MAXDEN=10*MAXHEV+MAXLIT) + * + PARAMETER (IGREEN=600000) ************************************************************************ *DECK MOPAC diff -cdN ../src.old//SIZES.BIG ./SIZES.BIG *** ../src.old//SIZES.BIG --- ./SIZES.BIG Mon Jan 30 08:55:30 1995 *************** *** 0 **** --- 1,55 ---- + *COMDECK SIZES + ************************************************************************ + * THIS FILE CONTAINS ALL THE ARRAY SIZES FOR USE IN MOPAC. + * + * THERE ARE ONLY 5 PARAMETERS THAT THE PROGRAMMER NEED SET: + * MAXHEV = MAXIMUM NUMBER OF HEAVY ATOMS (HEAVY: NON-HYDROGEN ATOMS) + * MAXLIT = MAXIMUM NUMBER OF HYDROGEN ATOMS. + * MAXTIM = DEFAULT TIME FOR A JOB. (SECONDS) + * MAXDMP = DEFAULT TIME FOR AUTOMATIC RESTART FILE GENERATION (SECS) + * ISYBYL = 1 IF MOPAC IS TO BE USED IN THE SYBYL PACKAGE, =0 OTHERWISE + * SEE ALSO NMECI, NPULAY AND MESP AT THE END OF THIS FILE + * + PARAMETER (MAXHEV=60, MAXLIT=60) + PARAMETER (MAXTIM=3600, MAXDMP=3600) + PARAMETER (ISYBYL=0) + * + ************************************************************************ + * + * THE FOLLOWING CODE DOES NOT NEED TO BE ALTERED BY THE PROGRAMMER + * + ************************************************************************ + * + * ALL OTHER PARAMETERS ARE DERIVED FUNCTIONS OF THESE TWO PARAMETERS + * + * NAME DEFINITION + * NUMATM MAXIMUM NUMBER OF ATOMS ALLOWED. + * MAXORB MAXIMUM NUMBER OF ORBITALS ALLOWED. + * MAXPAR MAXIMUM NUMBER OF PARAMETERS FOR OPTIMISATION. + * N2ELEC MAXIMUM NUMBER OF TWO ELECTRON INTEGRALS ALLOWED. + * MPACK AREA OF LOWER HALF TRIANGLE OF DENSITY MATRIX. + * MORB2 SQUARE OF THE MAXIMUM NUMBER OF ORBITALS ALLOWED. + * MAXHES AREA OF HESSIAN MATRIX + * MAXALL LARGER THAN MAXORB OR MAXPAR. + ************************************************************************ + PARAMETER (VERSON=7.00D0) + PARAMETER (NUMATM=MAXHEV+MAXLIT) + PARAMETER (MAXORB=4*MAXHEV+MAXLIT) + PARAMETER (MAXPAR=3*NUMATM) + PARAMETER (MAXBIG=MAXORB*MAXORB*2) + PARAMETER (N2ELEC=(50*MAXHEV*(MAXHEV-1)+10*MAXHEV*MAXLIT + + +(MAXLIT*(MAXLIT-1))/2)) + PARAMETER (MAXHES=(MAXPAR*(MAXPAR+1))/2,MORB2=MAXORB**2) + PARAMETER (MPACK=(MAXORB*(MAXORB+1))/2) + PARAMETER (MAXPR=6*MAXORB) + PARAMETER (MAXALL=4*MAXHEV+3*MAXLIT) + PARAMETER (NMECI=8, NPULAY=MPACK, MMCI=60) + PARAMETER (MESP=50000) + PARAMETER (LENABC=400) + PARAMETER (LENAB2=LENABC*(LENABC+5)) + PARAMETER (NPPA = 1082, MAXNSS = 500) + PARAMETER (MAXDEN=10*MAXHEV+MAXLIT) + * + PARAMETER (IGREEN=600000) + ************************************************************************ + *DECK MOPAC diff -cdN ../src.old//SIZES.SML ./SIZES.SML *** ../src.old//SIZES.SML --- ./SIZES.SML Mon Jan 30 15:47:45 1995 *************** *** 0 **** --- 1,59 ---- + *COMDECK SIZES + ************************************************************************ + * THIS FILE CONTAINS ALL THE ARRAY SIZES FOR USE IN MOPAC. + * + * THERE ARE ONLY 5 PARAMETERS THAT THE PROGRAMMER NEED SET: + * MAXHEV = MAXIMUM NUMBER OF HEAVY ATOMS (HEAVY: NON-HYDROGEN ATOMS) + * MAXLIT = MAXIMUM NUMBER OF HYDROGEN ATOMS. + * MAXTIM = DEFAULT TIME FOR A JOB. (SECONDS) + * MAXDMP = DEFAULT TIME FOR AUTOMATIC RESTART FILE GENERATION (SECS) + * ISYBYL = 1 IF MOPAC IS TO BE USED IN THE SYBYL PACKAGE, =0 OTHERWISE + * SEE ALSO NMECI, NPULAY AND MESP AT THE END OF THIS FILE + * + * For a small version, do not forget to use FDUMMY sources instead + * of FLARGE ones in Makefile! + * + PARAMETER (MAXHEV=15, MAXLIT=24) + PARAMETER (MAXTIM=3600, MAXDMP=3600) + PARAMETER (ISYBYL=0) + * + ************************************************************************ + * + * THE FOLLOWING CODE DOES NOT NEED TO BE ALTERED BY THE PROGRAMMER + * + ************************************************************************ + * + * ALL OTHER PARAMETERS ARE DERIVED FUNCTIONS OF THESE TWO PARAMETERS + * + * NAME DEFINITION + * NUMATM MAXIMUM NUMBER OF ATOMS ALLOWED. + * MAXORB MAXIMUM NUMBER OF ORBITALS ALLOWED. + * MAXPAR MAXIMUM NUMBER OF PARAMETERS FOR OPTIMISATION. + * N2ELEC MAXIMUM NUMBER OF TWO ELECTRON INTEGRALS ALLOWED. + * MPACK AREA OF LOWER HALF TRIANGLE OF DENSITY MATRIX. + * MORB2 SQUARE OF THE MAXIMUM NUMBER OF ORBITALS ALLOWED. + * MAXHES AREA OF HESSIAN MATRIX + * MAXALL LARGER THAN MAXORB OR MAXPAR. + ************************************************************************ + PARAMETER (VERSON=7.00D0) + PARAMETER (NUMATM=MAXHEV+MAXLIT) + PARAMETER (MAXORB=4*MAXHEV+MAXLIT) + PARAMETER (MAXPAR=3*NUMATM) + PARAMETER (MAXBIG=MAXORB*MAXORB*2) + PARAMETER (N2ELEC=(50*MAXHEV*(MAXHEV-1)+10*MAXHEV*MAXLIT + + +(MAXLIT*(MAXLIT-1))/2)) + PARAMETER (MAXHES=(MAXPAR*(MAXPAR+1))/2,MORB2=MAXORB**2) + PARAMETER (MPACK=(MAXORB*(MAXORB+1))/2) + PARAMETER (MAXPR=6*MAXORB) + PARAMETER (MAXALL=4*MAXHEV+3*MAXLIT) + PARAMETER (NMECI=8, NPULAY=MPACK, MMCI=60) + PARAMETER (MESP=50000) + PARAMETER (LENABC=400) + PARAMETER (LENAB2=LENABC*(LENABC+5)) + PARAMETER (NPPA = 1082, MAXNSS = 500) + PARAMETER (MAXDEN=10*MAXHEV+MAXLIT) + * For a small version, disable green functions support, since they need + * a horrible amount of memory + PARAMETER (IGREEN=0) + ************************************************************************ + *DECK MOPAC diff -cdN ../src.old//addfck.f ./addfck.f *** ../src.old//addfck.f Tue Apr 20 03:38:08 1993 --- ./addfck.f Thu Jan 26 10:30:30 1995 *************** *** 6,12 **** 1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2), 2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA), 3 BH(LENABC) ! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC) COMMON /DIRVEC/ DIRVEC(3,NPPA), NN(3,NUMATM) C COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), C 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, --- 6,12 ---- 1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2), 2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA), 3 BH(LENABC) ! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC), NNX(2,NUMATM) COMMON /DIRVEC/ DIRVEC(3,NPPA), NN(3,NUMATM) C COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), C 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, diff -cdN ../src.old//addhcr.f ./addhcr.f *** ../src.old//addhcr.f Tue Apr 20 03:38:08 1993 --- ./addhcr.f Wed Jan 25 15:46:37 1995 *************** *** 5,11 **** 1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2), 2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA), 3 BH(LENABC) ! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT --- 5,11 ---- 1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2), 2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA), 3 BH(LENABC) ! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC), NN(2,NUMATM) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT diff -cdN ../src.old//addnuc.f ./addnuc.f *** ../src.old//addnuc.f Tue Apr 20 03:38:08 1993 --- ./addnuc.f Thu Mar 9 18:14:52 1995 *************** *** 5,15 **** 1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2), 2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA), 3 BH(LENABC) ! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT COMMON /CORE / CORE(107) ENCLR=0.D0 I0=NPS2+NDEN*NPS IDEN=0 --- 5,16 ---- 1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2), 2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA), 3 BH(LENABC) ! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC), NN(2,NUMATM) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT COMMON /CORE / CORE(107) + ENCLR=0.D0 I0=NPS2+NDEN*NPS IDEN=0 diff -cdN ../src.old//anavib.f ./anavib.f *** ../src.old//anavib.f Tue Apr 20 03:38:08 1993 --- ./anavib.f Tue Jan 17 14:53:06 1995 *************** *** 57,63 **** I1=-2 DO 70 I=1,J-1 I1=I1+3 ! VDW=(VANRAD(NAT(I))+VANRAD(NAT(J)))*1.5 L=L+1 F(L)=0.D0 IF( RIJ(L) .LT. VDW) THEN --- 57,63 ---- I1=-2 DO 70 I=1,J-1 I1=I1+3 ! VDW=(VANRAD(NAT(I))+VANRAD(NAT(J)))*1.5D0 L=L+1 F(L)=0.D0 IF( RIJ(L) .LT. VDW) THEN diff -cdN ../src.old//bonds.f ./bonds.f *** ../src.old//bonds.f Tue Apr 20 03:38:08 1993 --- ./bonds.f Wed Jan 25 17:15:58 1995 *************** *** 26,34 **** DIMENSION V(NUMATM),FV(NUMATM),SQ(NUMATM),AQ(NUMATM),TQ(NUMATM), 1PM(NUMATM),SP(NUMATM),SD(NUMATM),AUX(NUMATM,NUMATM),PSPIN(MPACK) 2,SPSA(NUMATM),SPSQ(NUMATM) ! DIMENSION DENW(MAXORB,MAXORB) LOGICAL CI,NCI,KCI ! CHARACTER*80 KEYWRD C CI=(INDEX(KEYWRD,'C.I.')+INDEX(KEYWRD,'MECI').NE.0) KCI=(INDEX(KEYWRD,'MICROS').EQ.0) --- 26,34 ---- DIMENSION V(NUMATM),FV(NUMATM),SQ(NUMATM),AQ(NUMATM),TQ(NUMATM), 1PM(NUMATM),SP(NUMATM),SD(NUMATM),AUX(NUMATM,NUMATM),PSPIN(MPACK) 2,SPSA(NUMATM),SPSQ(NUMATM) ! C DIMENSION DENW(MAXORB,MAXORB) LOGICAL CI,NCI,KCI ! CHARACTER*241 KEYWRD C CI=(INDEX(KEYWRD,'C.I.')+INDEX(KEYWRD,'MECI').NE.0) KCI=(INDEX(KEYWRD,'MICROS').EQ.0) *************** *** 59,71 **** K=MU+NORBS*(M-1) 27 SUM=SUM+C(L)*CBETA(K) 23 ZKAPPA=ZKAPPA+SUM**2 ! ZKAPPA=1.D0/(ZKAPPA/DFLOAT(NALPHA+NBETA)+0.5D0) ELSE IF(.NOT.CI.AND.NOPN.EQ.0.AND.NCI.AND.KCI) THEN ! ZKAPPA=1.0 ELSE C****** ROHF CASE ! ZKAPPA=1.D0/(1.D0-(DFLOAT(NOPN)/DFLOAT(NELECS))/2.D0) WRITE(6,'(10X,''ROHF ZKAPPA='',F10.5,2I5)') ZKAPPA,nopen,nclose ENDIF ENDIF --- 59,71 ---- K=MU+NORBS*(M-1) 27 SUM=SUM+C(L)*CBETA(K) 23 ZKAPPA=ZKAPPA+SUM**2 ! ZKAPPA=1.D0/(ZKAPPA/DBLE(NALPHA+NBETA)+0.5D0) ELSE IF(.NOT.CI.AND.NOPN.EQ.0.AND.NCI.AND.KCI) THEN ! ZKAPPA=1.0D0 ELSE C****** ROHF CASE ! ZKAPPA=1.D0/(1.D0-(DBLE(NOPN)/DBLE(NELECS))/2.D0) WRITE(6,'(10X,''ROHF ZKAPPA='',F10.5,2I5)') ZKAPPA,nopen,nclose ENDIF ENDIF *************** *** 78,84 **** IJ=IJ+1 K=NFIRST(J) KK=NLAST(J) ! X=0.0 DO 30 IL=L,LL DO 30 IH=K,KK 30 X=X+B(IL,IH)*B(IL,IH) --- 78,84 ---- IJ=IJ+1 K=NFIRST(J) KK=NLAST(J) ! X=0.0D0 DO 30 IL=L,LL DO 30 IH=K,KK 30 X=X+B(IL,IH)*B(IL,IH) diff -cdN ../src.old//btoc.f ./btoc.f *** ../src.old//btoc.f Tue Apr 20 03:38:08 1993 --- ./btoc.f Wed Jan 25 15:46:06 1995 *************** *** 6,12 **** 1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2), 2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA), 3 BH(LENABC) ! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT --- 6,12 ---- 1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2), 2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA), 3 BH(LENABC) ! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC), NN(2,NUMATM) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT *************** *** 18,30 **** 10 COSURF(IX,I)=COSURF(IX,I)*RI+COORD(IX,J) C FILLING B-MATRIX I0=NPS2-NDEN ! IDEN=0. DO 50 I=1,NUMAT IA=NFIRST(I) IDEL=NLAST(I)-IA NATI=NAT(I) ! DDI=DD(NATI)*2*.529177 ! QQI2=(.529177*QQ(NATI))**2 DO 20 IX=1,3 XX(IX)=COORD(IX,I) 20 CONTINUE --- 18,30 ---- 10 COSURF(IX,I)=COSURF(IX,I)*RI+COORD(IX,J) C FILLING B-MATRIX I0=NPS2-NDEN ! IDEN=0 DO 50 I=1,NUMAT IA=NFIRST(I) IDEL=NLAST(I)-IA NATI=NAT(I) ! DDI=DD(NATI)*2*.529177D0 ! QQI2=(.529177D0*QQ(NATI))**2 DO 20 IX=1,3 XX(IX)=COORD(IX,I) 20 CONTINUE *************** *** 53,59 **** 50 IDEN=IDEN+1+IDEL**2 I1=NPS2+NDEN*NPS C FILLING C-MATRIX ! FACT=-.5*2*13.6058*.5292*FEPSI DO 110 I=1,NDEN DO 80 K=1,NPS BHK=0.D0 --- 53,59 ---- 50 IDEN=IDEN+1+IDEL**2 I1=NPS2+NDEN*NPS C FILLING C-MATRIX ! FACT=-.5D0*2*13.6058D0*.5292D0*FEPSI DO 110 I=1,NDEN DO 80 K=1,NPS BHK=0.D0 *************** *** 72,78 **** ABCMAT(I1)=FACT*CIJ 100 CONTINUE 110 CONTINUE ! I1=NSP2+NDEN*NSP DO 120 I=1,NDEN 120 I1=I1+I DO 130 I=1,NPS --- 72,78 ---- ABCMAT(I1)=FACT*CIJ 100 CONTINUE 110 CONTINUE ! I1=NPS2+NDEN*NPS DO 120 I=1,NDEN 120 I1=I1+I DO 130 I=1,NPS diff -cdN ../src.old//calpar.f ./calpar.f *** ../src.old//calpar.f Tue Apr 20 03:38:08 1993 --- ./calpar.f Tue Jan 17 12:13:10 1995 *************** *** 126,160 **** QQM(I)=QQ(I) C CALCULATE ADDITIVE TERMS, IN ATOMIC UNITS. JMAX=5 ! GDD1= (P2*HSP(I)/(27.21* 4.*DD(I)**2))**(1./3.) ! GQQ= (P4*HPP/(27.21*48.*QQ(I)**4))**0.2 D1=GDD1 ! D2=GDD1+0.04 Q1=GQQ ! Q2=GQQ+0.04 DO 10 J=1,JMAX DF=D2-D1 ! HSP1= 2.*D1 - 2./SQRT(4.*DD(I)**2+1./D1**2) ! HSP2= 2.*D2 - 2./SQRT(4.*DD(I)**2+1./D2**2) HSP1= HSP1/P2 HSP2= HSP2/P2 ! D3= D1 + DF*(HSP(I)/27.21-HSP1)/(HSP2-HSP1) D1= D2 D2= D3 10 CONTINUE DO 20 J=1,JMAX QF=Q2-Q1 ! HPP1= 4.*Q1 - 8./SQRT(4.*QQ(I)**2+1./Q1**2) ! 1 + 4./SQRT(8.*QQ(I)**2+1./Q1**2) ! HPP2= 4.*Q2 - 8./SQRT(4.*QQ(I)**2+1./Q2**2) ! 1 + 4./SQRT(8.*QQ(I)**2+1./Q2**2) HPP1= HPP1/P4 HPP2= HPP2/P4 ! Q3= Q1 + QF*(HPP/27.21-HPP1)/(HPP2-HPP1) Q1= Q2 Q2= Q3 20 CONTINUE ! AM(I)= GSS(I)/27.21 AD(I)= D2 AQ(I)= Q2 AMM(I)=AM(I) --- 126,160 ---- QQM(I)=QQ(I) C CALCULATE ADDITIVE TERMS, IN ATOMIC UNITS. JMAX=5 ! GDD1= (P2*HSP(I)/(27.21D0* 4.D0*DD(I)**2))**(1.D0/3.D0) ! GQQ= (P4*HPP/(27.21D0*48.D0*QQ(I)**4))**0.2D0 D1=GDD1 ! D2=GDD1+0.04D0 Q1=GQQ ! Q2=GQQ+0.04D0 DO 10 J=1,JMAX DF=D2-D1 ! HSP1= 2.D0*D1 - 2.D0/SQRT(4.D0*DD(I)**2+1.D0/D1**2) ! HSP2= 2.D0*D2 - 2.D0/SQRT(4.D0*DD(I)**2+1.D0/D2**2) HSP1= HSP1/P2 HSP2= HSP2/P2 ! D3= D1 + DF*(HSP(I)/27.21D0-HSP1)/(HSP2-HSP1) D1= D2 D2= D3 10 CONTINUE DO 20 J=1,JMAX QF=Q2-Q1 ! HPP1= 4.D0*Q1 - 8.D0/SQRT(4.D0*QQ(I)**2+1.D0/Q1**2) ! 1 + 4.D0/SQRT(8.D0*QQ(I)**2+1.D0/Q1**2) ! HPP2= 4.D0*Q2 - 8.D0/SQRT(4.D0*QQ(I)**2+1.D0/Q2**2) ! 1 + 4.D0/SQRT(8.D0*QQ(I)**2+1.D0/Q2**2) HPP1= HPP1/P4 HPP2= HPP2/P4 ! Q3= Q1 + QF*(HPP/27.21D0-HPP1)/(HPP2-HPP1) Q1= Q2 Q2= Q3 20 CONTINUE ! AM(I)= GSS(I)/27.21D0 AD(I)= D2 AQ(I)= Q2 AMM(I)=AM(I) diff -cdN ../src.old//compare.csh ./compare.csh *** ../src.old//compare.csh --- ./compare.csh Mon Jan 30 11:19:07 1995 *************** *** 0 **** --- 1,6 ---- + #!/usr/bin/tcsh + foreach x (*.out) + tr "0" " " <$x >/tmp/old.$$ + tr "0" " " /tmp/new.$$ + diff -t /tmp/old.$$ /tmp/new.$$ >$x:r.diff + end diff -cdN ../src.old//compfg.f ./compfg.f *** ../src.old//compfg.f Tue Apr 20 03:38:10 1993 --- ./compfg.f Thu Mar 9 18:14:58 1995 *************** *** 2,11 **** IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' DIMENSION XPARAM(MAXPAR),GRAD(MAXPAR) ! LOGICAL LGRAD, FULSCF COMMON /GEOVAR/ NVAR,LOC(2,MAXPAR),IDUMY,DUMY(MAXPAR) COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR) ! COMMON /GEOM / GEO(3,NUMATM) COMMON /ATHEAT/ ATHEAT COMMON /WMATRX/ WJ(N2ELEC), WK(N2ELEC) COMMON /ENUCLR/ ENUCLR --- 2,11 ---- IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' DIMENSION XPARAM(MAXPAR),GRAD(MAXPAR) ! LOGICAL LGRAD, FULSCF, LIMSCF COMMON /GEOVAR/ NVAR,LOC(2,MAXPAR),IDUMY,DUMY(MAXPAR) COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR) ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /ATHEAT/ ATHEAT COMMON /WMATRX/ WJ(N2ELEC), WK(N2ELEC) COMMON /ENUCLR/ ENUCLR *************** *** 128,134 **** ENDIF IF(INT.AND.ANALYT)REWIND 2 C COSMO change A. Klamt ! IF (.NOT. USEPS) THEN C end of COSMO change IF(TIMES)CALL TIMER('BEFORE HCORE') IF(INT)CALL HCORE(COORD, H, W, WJ, WK, ENUCLR) --- 128,135 ---- ENDIF IF(INT.AND.ANALYT)REWIND 2 C COSMO change A. Klamt ! * IF (.NOT. USEPS) THEN ! IF (.NOT. ISEPS) THEN C end of COSMO change IF(TIMES)CALL TIMER('BEFORE HCORE') IF(INT)CALL HCORE(COORD, H, W, WJ, WK, ENUCLR) *************** *** 152,159 **** C COSMO change A. Klamt 18.7.91 ENDIF IF (ISEPS) THEN C The following routine constructs the dielectric screening surface ! CALL CONSTS (COORD,.TRUE.) C The following routine constructs dielectric response matrix CCMAT CALL BTOC (COORD) C A. Klamt 18.7.91 --- 153,162 ---- C COSMO change A. Klamt 18.7.91 ENDIF IF (ISEPS) THEN + INDEPS=INDEX(KEYWRD,'EPS=') + CALL INITSV (INDEPS) C The following routine constructs the dielectric screening surface ! CALL CONSTS (COORD) C The following routine constructs dielectric response matrix CCMAT CALL BTOC (COORD) C A. Klamt 18.7.91 *************** *** 171,177 **** ELSE ELECT=0.D0 ENDIF ! ESCF=(ELECT+ENUCLR)*23.060542301389D0+ATHEAT IF(ESCF.LT.EMIN.OR.EMIN.EQ.0.D0) EMIN=ESCF DO 61 I=1,NNHCO CALL DIHED(COORD,NHCO(1,I),NHCO(2,I),NHCO(3,I),NHCO(4,I),ANGLE) --- 174,180 ---- ELSE ELECT=0.D0 ENDIF ! ESCF=(ELECT+ENUCLR)*23.061D0+ATHEAT IF(ESCF.LT.EMIN.OR.EMIN.EQ.0.D0) EMIN=ESCF DO 61 I=1,NNHCO CALL DIHED(COORD,NHCO(1,I),NHCO(2,I),NHCO(3,I),NHCO(4,I),ANGLE) diff -cdN ../src.old//consts.f ./consts.f *** ../src.old//consts.f Tue Apr 20 03:38:10 1993 --- ./consts.f Thu Mar 9 18:15:05 1995 *************** *** 10,16 **** 1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2), 2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA), 3 BH(LENABC) ! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC) COMMON /DIRVEC/ DIRVEC(3,NPPA), NN(3,NUMATM) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, --- 10,17 ---- 1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2), 2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA), 3 BH(LENABC) ! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC), NNX(2,NUMATM) ! x /SOLVPS/ NPSX, NPS2X COMMON /DIRVEC/ DIRVEC(3,NPPA), NN(3,NUMATM) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, *************** *** 20,25 **** --- 21,30 ---- COMMON /CHANEL/ IFILES(30) EQUIVALENCE(IW,IFILES(6)) EQUIVALENCE (ABCMAT(LENABC*LENABC+1),XSP) + + NPS = NPSX + NPS2 = NPS2X + ISUP=(NPS.GT.0) N0(1)=NPS2 N0(2)=-NPS *************** *** 45,55 **** INSET=1 IATSP(LENABC+1)=0 NPS = 0 DO 340 I=1,NUMAT DS=SQRT(4.D0/NSPA) IF (NAT(I) .EQ. 1) DS=2*DS C2DS=COS(2.D0*DS) - AREA=0.D0 R=SRAD(I) RI=R-RDS DO 20 IX=1,3 --- 50,60 ---- INSET=1 IATSP(LENABC+1)=0 NPS = 0 + AREA=0.D0 DO 340 I=1,NUMAT DS=SQRT(4.D0/NSPA) IF (NAT(I) .EQ. 1) DS=2*DS C2DS=COS(2.D0*DS) R=SRAD(I) RI=R-RDS DO 20 IX=1,3 *************** *** 58,64 **** IF(ISUP) THEN IF (NPS .GE. NPS3) STOP 'NPS .GT. NPS3' NPS2=NPS3 ! IF (IATSP(NPS0) .NE. I) GO TO 340 DO 30 IPS=NPS2,LENABC+1 30 IF(IATSP(IPS) .NE. I) GO TO 40 40 NPS3=IPS --- 63,69 ---- IF(ISUP) THEN IF (NPS .GE. NPS3) STOP 'NPS .GT. NPS3' NPS2=NPS3 ! * IF (IATSP(NPS0) .NE. I) GO TO 340 DO 30 IPS=NPS2,LENABC+1 30 IF(IATSP(IPS) .NE. I) GO TO 40 40 NPS3=IPS *************** *** 122,141 **** DIST1=0.D0 DO 80 IX=1,3 80 DIST1=DIST1+(XA(IX)-COORD(IX,NN1))**2 ! DIST=1./SQRT(DIST1) TM(1,1,I)=(COORD(1,NN1)-XA(1))*DIST TM(1,2,I)=(COORD(2,NN1)-XA(2))*DIST TM(1,3,I)=(COORD(3,NN1)-XA(3))*DIST END IF 90 IF (NN2 .EQ. 0) THEN ! TM(2,1,I)=-TM(1,2,I) ! TM(2,2,I)=TM(1,1,I) TM(2,3,I)=0.D0 ELSE DIST2=0.D0 DO 100 IX=1,3 100 DIST2=DIST2+(XA(IX)-COORD(IX,NN2))**2 ! DIST=1./SQRT(DIST2) XX(1)=(COORD(1,NN2)-XA(1))*DIST XX(2)=(COORD(2,NN2)-XA(2))*DIST XX(3)=(COORD(3,NN2)-XA(3))*DIST --- 127,147 ---- DIST1=0.D0 DO 80 IX=1,3 80 DIST1=DIST1+(XA(IX)-COORD(IX,NN1))**2 ! DIST=1.D0/SQRT(DIST1) TM(1,1,I)=(COORD(1,NN1)-XA(1))*DIST TM(1,2,I)=(COORD(2,NN1)-XA(2))*DIST TM(1,3,I)=(COORD(3,NN1)-XA(3))*DIST END IF 90 IF (NN2 .EQ. 0) THEN ! DIST=SQRT(TM(1,3,I)**2+TM(1,2,I)**2+TM(1,1,I)**2) ! TM(2,1,I)=-TM(1,2,I)/DIST ! TM(2,2,I)=TM(1,1,I)/DIST TM(2,3,I)=0.D0 ELSE DIST2=0.D0 DO 100 IX=1,3 100 DIST2=DIST2+(XA(IX)-COORD(IX,NN2))**2 ! DIST=1.D0/SQRT(DIST2) XX(1)=(COORD(1,NN2)-XA(1))*DIST XX(2)=(COORD(2,NN2)-XA(2))*DIST XX(3)=(COORD(3,NN2)-XA(3))*DIST *************** *** 163,168 **** --- 169,195 ---- X=XX(1)*TM(1,IX,I)+XX(2)*TM(2,IX,I)+XX(3)*TM(3,IX,I) DIRTM(IX,J)=X 110 CONTINUE + C FIND THE POINTS OF THE BASIC GRID ON THE SAS + NAREA=0 + DO 160 J = 1,NPPA + DIN(J)=.FALSE. + DO 130 IX=1,3 + XX(IX) = XA(IX) + DIRTM(IX,J)* R + 130 CONTINUE + DO 150 K = 1, NUMAT + IF (K . EQ. I) GO TO 150 + DIST=0.D0 + DO 140 IX=1,3 + DIST = DIST + (XX(IX) - COORD(IX,K))**2 + 140 CONTINUE + DIST=SQRT(DIST)-SRAD(K) + IF (DIST .LT. 0) GO TO 160 + 150 CONTINUE + NAREA=NAREA+1 + DIN(J)=.TRUE. + 160 CONTINUE + IF( NAREA.EQ.0 ) GOTO 340 + AREA=AREA+NAREA*RI*RI IF (ISUP) THEN DO 120 J=NPS2,NPS3-1 NPS=NPS+1 *************** *** 192,217 **** COSURF(3,NPS)=XX(1)*TM(1,3,I)+XX(2)*TM(2,3,I)+XX(3)*TM(3,3,I) 45 CONTINUE ENDIF - C FIND THE POINTS OF THE BASIC GRID ON THE SAS - NAREA=0 - DO 160 J = 1,NPPA - DIN(J)=.FALSE. - DO 130 IX=1,3 - XX(IX) = XA(IX) + DIRTM(IX,J)* R - 130 CONTINUE - DO 150 K = 1, NUMAT - IF (K . EQ. I) GO TO 150 - DIST=0. - DO 140 IX=1,3 - DIST = DIST + (XX(IX) - COORD(IX,K))**2 - 140 CONTINUE - DIST=SQRT(DIST)-SRAD(K) - IF (DIST .LT. 0) GO TO 160 - 150 CONTINUE - NAREA=NAREA+1 - DIN(J)=.TRUE. - 160 CONTINUE - AREA=AREA+NAREA*RI*RI 200 SDIS0=SDIS DO 210 IPS=NPS0,NPS NAR(IPS)=0 --- 219,224 ---- *************** *** 325,331 **** NARJ=NAR(JPS) NSETFJ=NSETF(JPS) J=IATSP(JPS) ! DIST=0. DO 370 IX=1,3 XJ(IX)=COORD(IX,J)-XI(IX) 370 DIST=DIST+(XSP(IX,JPS)-XA(IX))**2 --- 332,338 ---- NARJ=NAR(JPS) NSETFJ=NSETF(JPS) J=IATSP(JPS) ! DIST=0.D0 DO 370 IX=1,3 XJ(IX)=COORD(IX,J)-XI(IX) 370 DIST=DIST+(XSP(IX,JPS)-XA(IX))**2 *************** *** 360,368 **** J2=NSET(L) C AA=((DIRVEC(1,J2)*RJ-XX(1))**2+(DIRVEC(2,J2)*RJ C & -XX(2))**2+(DIRVEC(3,J2)*RJ-XX(3))**2) ! AIJ=AIJ+((DIRVEC(1,J2)*RJ-XX(1))**2+(DIRVEC(2,J2 ! 1)*RJ -XX(2))**2+(DIRVEC(3,J2)*RJ-XX(3))**2)**-.5 ! 2D0 420 CONTINUE END IF 430 CONTINUE --- 367,380 ---- J2=NSET(L) C AA=((DIRVEC(1,J2)*RJ-XX(1))**2+(DIRVEC(2,J2)*RJ C & -XX(2))**2+(DIRVEC(3,J2)*RJ-XX(3))**2) ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C AIJ=AIJ+((DIRVEC(1,J2)*RJ-XX(1))**2+(DIRVEC(2,J2 ! C 1)*RJ -XX(2))**2+(DIRVEC(3,J2)*RJ-XX(3))**2)**-.5 ! C 2D0 ! AIJ=AIJ+((DIRVEC(1,J2)*RJ-XX(1))**2 ! 1 +(DIRVEC(2,J2)*RJ-XX(2))**2 ! 2 +(DIRVEC(3,J2)*RJ-XX(3))**2)**(-.5D0) ! C ***************************** at 1994-05-25 ***** 420 CONTINUE END IF 430 CONTINUE *************** *** 376,382 **** --- 388,402 ---- 450 CONTINUE C INVERT A-MATRIX CALL DGETRF(NPS,NPS,ABCMAT,NPS,IPIV,INFO) + IF( INFO.NE.0 ) THEN + WRITE(*,*) ' DGETRF FAILED WITH ERROR CODE ', INFO + STOP 'CONSTS' + ENDIF CALL DGETRI(NPS,ABCMAT,NPS,IPIV,XSP, 3*LENABC,INFO) + IF( INFO.NE.0 ) THEN + WRITE(*,*) ' DGETRI FAILED WITH ERROR CODE ', INFO + STOP 'CONSTS' + ENDIF C STORE INV. A-MATRIX AS LOWER TRIANGLE II=0 DO 460 I=1,NPS diff -cdN ../src.old//cqden.f ./cqden.f *** ../src.old//cqden.f Tue Apr 20 03:38:10 1993 --- ./cqden.f Tue Jan 17 15:25:03 1995 *************** *** 8,14 **** COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT ! COMMON /DENSTY/ P(MPACK) COMMON /CORE / CORE(107) IDEN=0 DO 30 I=1,NUMAT --- 8,14 ---- COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT ! COMMON /DENSTY/ P(MPACK), PA(MPACK), PB(MPACK) COMMON /CORE / CORE(107) IDEN=0 DO 30 I=1,NUMAT diff -cdN ../src.old//dcart.f ./dcart.f *** ../src.old//dcart.f Tue Apr 20 03:38:10 1993 --- ./dcart.f Wed Jan 25 10:28:23 1995 *************** *** 77,83 **** DO 120 JK=K2L,K2U DO 120 KL=K3L,K3U JJJ=JJJ+1 ! KKK=KKK-1 DO 40 L=1,3 40 CDI(L,1)=COORD(L,JJ)+TVEC(L,1)*IK+TVEC(L,2)*JK+TVEC 1(L,3)*KL --- 77,83 ---- DO 120 JK=K2L,K2U DO 120 KL=K3L,K3U JJJ=JJJ+1 ! * KKK=KKK-1 DO 40 L=1,3 40 CDI(L,1)=COORD(L,JJ)+TVEC(L,1)*IK+TVEC(L,2)*JK+TVEC 1(L,3)*KL *************** *** 173,178 **** --- 173,179 ---- C DO 170 I=1,6 C 170 LSTOR1(I)=LSTOR2(I) IF ( .NOT. DEBUG) RETURN + IW = 6 WRITE(IW,'(//10X,''CARTESIAN COORDINATE DERIVATIVES'',//3X, 1''NUMBER ATOM '',5X,''X'',12X,''Y'',12X,''Z'',/)') IF(NCELLS.EQ.1)THEN *************** *** 186,191 **** --- 187,193 ---- 1 (I,NAT((I-1)/NCELLS+1),(DXYZ(J,I)+DXYZ(J,I+1)+DXYZ(J,I+2) 2,J=1,3),I=1,NUMTOT,3) ENDIF + IROT = 2 IF (ANADER) REWIND IROT C end of COSMO (A. Klamt) changes IF ( .NOT. DEBUG) RETURN diff -cdN ../src.old//denrot.f ./denrot.f *** ../src.old//denrot.f Tue Apr 20 03:38:10 1993 --- ./denrot.f Tue Jan 17 15:33:56 1995 *************** *** 2,8 **** IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' COMMON /DENSTY/ P(MPACK),PA(MPACK),PB(MPACK) ! COMMON /GEOM / GEO(3,NUMATM) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT --- 2,8 ---- IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' COMMON /DENSTY/ P(MPACK),PA(MPACK),PB(MPACK) ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT diff -cdN ../src.old//deri2.f ./deri2.f *** ../src.old//deri2.f Tue Apr 20 03:38:12 1993 --- ./deri2.f Fri Jan 27 09:43:44 1995 *************** *** 79,85 **** COMMON /WORK2 / BAB(MMCI,MMCI), +DUMY(NMECI**4+2*NMECI**3+NMECI**2-MMCI*MMCI) COMMON /NUMCAL/ NUMCAL ! DIMENSION LCONV(60) LOGICAL FAIL, LCONV, DEBUG, LBAB CHARACTER KEYWRD*241 DATA ICALCN/0/ --- 79,85 ---- COMMON /WORK2 / BAB(MMCI,MMCI), +DUMY(NMECI**4+2*NMECI**3+NMECI**2-MMCI*MMCI) COMMON /NUMCAL/ NUMCAL ! DIMENSION LCONV(MMCI) LOGICAL FAIL, LCONV, DEBUG, LBAB CHARACTER KEYWRD*241 DATA ICALCN/0/ *************** *** 90,96 **** IF(ICALCN.NE.NUMCAL) THEN DEBUG=INDEX(KEYWRD,' DERI2').NE.0 ICALCN=NUMCAL ! MAXITE=MIN(60,INT(SQRT(NMECI**3.D0)),MPACK*2/NVAR) MAXITE=MIN(MAXITE,MIN(NW2,NW3)/MAX(MINEAR,NINEAR)) NFIRST=MIN(NVAR,1+MAXITE/4) ENDIF --- 90,96 ---- IF(ICALCN.NE.NUMCAL) THEN DEBUG=INDEX(KEYWRD,' DERI2').NE.0 ICALCN=NUMCAL ! MAXITE=MIN(MMCI,INT(SQRT(NMECI**3.D0)),MPACK*2/NVAR) MAXITE=MIN(MAXITE,MIN(NW2,NW3)/MAX(MINEAR,NINEAR)) NFIRST=MIN(NVAR,1+MAXITE/4) ENDIF diff -cdN ../src.old//dernvo.f ./dernvo.f *** ../src.old//dernvo.f Tue Apr 20 03:38:12 1993 --- ./dernvo.f Wed Jan 25 10:47:11 1995 *************** *** 43,48 **** --- 43,54 ---- * IN KCAL/MOL/ANGSTROM (3 * NUMAT OF THESE) * *********************************************************************** + C + C NW2 and NW3 should be set to *something*, probably sizes of WORK2 + C and WORK3 arrays? Since the code works with NW2 and NW3 set to zero + C by implicit initialization, we can as well do it explicitly.... -P.S. + C + PARAMETER (NW2=0,NW3=0) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM) 1 ,NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA 2 ,NCLOSE,NOPEN,NDUMY,FRACT diff -cdN ../src.old//dfock2.f ./dfock2.f *** ../src.old//dfock2.f Tue Apr 20 03:38:12 1993 --- ./dfock2.f Wed Jan 25 10:47:35 1995 *************** *** 111,117 **** IF(II.EQ.JJ) GOTO 260 JA=NFIRST(JJ) JB=NLAST(JJ) ! JC=NMIDLE(JJ) IF(IB-IA.GE.3.AND.JB-JA.GE.3)THEN C C HEAVY-ATOM - HEAVY-ATOM --- 111,117 ---- IF(II.EQ.JJ) GOTO 260 JA=NFIRST(JJ) JB=NLAST(JJ) ! * JC=NMIDLE(JJ) IF(IB-IA.GE.3.AND.JB-JA.GE.3)THEN C C HEAVY-ATOM - HEAVY-ATOM diff -cdN ../src.old//dfpsav.f ./dfpsav.f *** ../src.old//dfpsav.f Tue Apr 20 03:38:12 1993 --- ./dfpsav.f Tue Jan 17 15:33:50 1995 *************** *** 23,34 **** COMMON /ALPARM/ ALPARM(3,MAXPAR),X0, X1, X2, ILOOP COMMON /PPARAM/ CURRT COMMON /GPARAM/ CURRT1,CURRT2 ! COMMON /PROFIL/ PROFIL COMMON /SURF / SURF COMMON /KLOOP / KLOOP COMMON /IJLP / IJLP, ILP, JLP, JLP1, IONE COMMON /REACTN/ STEP, GEOA(3,NUMATM), GEOVEC(3,NUMATM),CALCST ! COMMON /GEOM / GEO(3,NUMATM) COMMON /GEOKST/ NATOMS,LABELS(NUMATM), 1 NA(NUMATM),NB(NUMATM),NC(NUMATM) COMMON /ELEMTS/ ELEMNT(107) --- 23,37 ---- COMMON /ALPARM/ ALPARM(3,MAXPAR),X0, X1, X2, ILOOP COMMON /PPARAM/ CURRT COMMON /GPARAM/ CURRT1,CURRT2 ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C COMMON /PROFIL/ PROFIL ! COMMON /PROFIC/ PROFIL ! C ***************************** at 1994-05-25 ***** COMMON /SURF / SURF COMMON /KLOOP / KLOOP COMMON /IJLP / IJLP, ILP, JLP, JLP1, IONE COMMON /REACTN/ STEP, GEOA(3,NUMATM), GEOVEC(3,NUMATM),CALCST ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /GEOKST/ NATOMS,LABELS(NUMATM), 1 NA(NUMATM),NB(NUMATM),NC(NUMATM) COMMON /ELEMTS/ ELEMNT(107) diff -cdN ../src.old//diegrd.f ./diegrd.f *** ../src.old//diegrd.f Tue Apr 20 03:38:12 1993 --- ./diegrd.f Thu Jan 26 10:32:35 1995 *************** *** 5,11 **** 1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2), 2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA), 3 QS(LENABC) ! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC) COMMON /DIRVEC/ DIRVEC(3,NPPA), NN(3,NUMATM) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, --- 5,11 ---- 1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2), 2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA), 3 QS(LENABC) ! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC), NNX(2,NUMATM) COMMON /DIRVEC/ DIRVEC(3,NPPA), NN(3,NUMATM) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, *************** *** 22,28 **** 20 DB(IX,I)=0.D0 DB(0,1)=1.D0 CALL CQDEN() ! FACT=-2*13.6058*.5292*FEPSI*23.061 DO 30 I=1,NPS 30 QS(I)=0.D0 I0=NPS2-NDEN --- 22,28 ---- 20 DB(IX,I)=0.D0 DB(0,1)=1.D0 CALL CQDEN() ! FACT=-2*13.6058D0*.5292D0*FEPSI*23.061D0 DO 30 I=1,NPS 30 QS(I)=0.D0 I0=NPS2-NDEN *************** *** 51,57 **** XL(IX)=XXX DIST2=DIST2+XXX*XXX 90 CONTINUE ! FF=QSK*QS(L)*FACT*DIST2**-1.5D0 DO 100 IX=1,3 DXYZ(IX,IAK)=DXYZ(IX,IAK)-XL(IX)*FF DXYZ(IX,IAL)=DXYZ(IX,IAL)+XL(IX)*FF --- 51,60 ---- XL(IX)=XXX DIST2=DIST2+XXX*XXX 90 CONTINUE ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C FF=QSK*QS(L)*FACT*DIST2**-1.5D0 ! FF=QSK*QS(L)*FACT*DIST2**(-1.5D0) ! C ***************************** at 1994-05-25 ***** DO 100 IX=1,3 DXYZ(IX,IAK)=DXYZ(IX,IAK)-XL(IX)*FF DXYZ(IX,IAL)=DXYZ(IX,IAL)+XL(IX)*FF *************** *** 74,82 **** XX(IX)=XXX DIST2=DIST2+XXX*XXX 140 CONTINUE ! DDI=DD(NATI)*2*.529177 ! QQI2=(.529177*QQ(NATI))**2 ! FF0=-QSK*FACT*DIST2**-1.5D0 IF(IDEL .EQ. 0) GO TO 150 RM2=1.D0/DIST2 RM4=RM2**2 --- 77,88 ---- XX(IX)=XXX DIST2=DIST2+XXX*XXX 140 CONTINUE ! DDI=DD(NATI)*2*.529177D0 ! QQI2=(.529177D0*QQ(NATI))**2 ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C FF0=-QSK*FACT*DIST2**-1.5D0 ! FF0=-QSK*FACT*DIST2**(-1.5D0) ! C ***************************** at 1994-05-25 ***** IF(IDEL .EQ. 0) GO TO 150 RM2=1.D0/DIST2 RM4=RM2**2 diff -cdN ../src.old//diis.f ./diis.f *** ../src.old//diis.f Tue Apr 20 03:38:12 1993 --- ./diis.f Tue Jan 17 12:18:16 1995 *************** *** 329,335 **** C CONTAINED IN BIGA) C 80 IF (BIGA) 100,90,100 ! 90 D=0.0 RETURN 100 DO 120 I=1,N IF (I-K) 110,120,110 --- 329,335 ---- C CONTAINED IN BIGA) C 80 IF (BIGA) 100,90,100 ! 90 D=0.0D0 RETURN 100 DO 120 I=1,N IF (I-K) 110,120,110 *************** *** 365,371 **** C C REPLACE PIVOT BY RECIPROCAL C ! A(KK)=1.0/BIGA 180 CONTINUE C C FINAL ROW AND COLUMN INTERCHANGE --- 365,371 ---- C C REPLACE PIVOT BY RECIPROCAL C ! A(KK)=1.0D0/BIGA 180 CONTINUE C C FINAL ROW AND COLUMN INTERCHANGE diff -cdN ../src.old//dipind.f ./dipind.f *** ../src.old//dipind.f Tue Apr 20 03:38:14 1993 --- ./dipind.f Tue Jan 17 15:33:41 1995 *************** *** 8,14 **** COMMON /CORE / CORE(107) COMMON /DENSTY/ P(MPACK),PA(MPACK),PB(MPACK) COMMON /MOLMEC/ HTYPE(4),NHCO(4,20),NNHCO,ITYPE ! COMMON /GEOM / GEO(3,NUMATM) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM),NORBS,NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT --- 8,14 ---- COMMON /CORE / CORE(107) COMMON /DENSTY/ P(MPACK),PA(MPACK),PB(MPACK) COMMON /MOLMEC/ HTYPE(4),NHCO(4,20),NNHCO,ITYPE ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM),NORBS,NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT *************** *** 83,89 **** C IF (ICALCN.NE.NUMCAL) THEN DO 20 I=2,107 ! 20 HYF(I,1)= 5.0832*DD(I) WTMOL=0.D0 SUM=0.D0 DO 30 I=1,NUMAT --- 83,89 ---- C IF (ICALCN.NE.NUMCAL) THEN DO 20 I=2,107 ! 20 HYF(I,1)= 5.0832D0*DD(I) WTMOL=0.D0 SUM=0.D0 DO 30 I=1,NUMAT diff -cdN ../src.old//dipole.f ./dipole.f *** ../src.old//dipole.f Tue Apr 20 03:38:14 1993 --- ./dipole.f Tue Jan 17 12:19:00 1995 *************** *** 68,74 **** ICALCN=NUMCAL IF (FIRST) THEN DO 10 I=2,107 ! 10 HYF(I,1)= 5.0832*DD(I) WTMOL=0.D0 SUM=0.D0 DO 20 I=1,NUMAT --- 68,74 ---- ICALCN=NUMCAL IF (FIRST) THEN DO 10 I=2,107 ! 10 HYF(I,1)= 5.0832D0*DD(I) WTMOL=0.D0 SUM=0.D0 DO 20 I=1,NUMAT diff -cdN ../src.old//drc.f ./drc.f *** ../src.old//drc.f Tue Apr 20 03:38:14 1993 --- ./drc.f Wed Jan 25 10:48:43 1995 *************** *** 19,25 **** COMMON /GRADNT/ GRAD(MAXPAR),GNORM COMMON /NUMCAL/ NUMCAL COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR) ! COMMON /GEOM / GEO(3,NUMATM) COMMON /ATMASS/ ATMASS(NUMATM) COMMON /GEOVAR/ NVAR, LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR) COMMON /GEOKST/ NATOMS,LABELS(NUMATM), --- 19,25 ---- COMMON /GRADNT/ GRAD(MAXPAR),GNORM COMMON /NUMCAL/ NUMCAL COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR) ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /ATMASS/ ATMASS(NUMATM) COMMON /GEOVAR/ NVAR, LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR) COMMON /GEOKST/ NATOMS,LABELS(NUMATM), *************** *** 431,437 **** C C CONVERT ENERGY INTO KCAL/MOLE C ! EKIN=0.5*EKIN/4.184D10 C C IF IT IS A DAMPED DRC, MODIFY ETOT TO REFLECT LOSS OF KINETIC ENERGY C --- 431,437 ---- C C CONVERT ENERGY INTO KCAL/MOLE C ! EKIN=0.5D0*EKIN/4.184D10 C C IF IT IS A DAMPED DRC, MODIFY ETOT TO REFLECT LOSS OF KINETIC ENERGY C diff -cdN ../src.old//dvfill.f ./dvfill.f *** ../src.old//dvfill.f Tue Apr 20 03:38:14 1993 --- ./dvfill.f Tue Jan 17 12:20:56 1995 *************** *** 16,23 **** DIRVEC (2,1) = 0.D0 DIRVEC (3,1) = 0.D0 ND=1 ! R=SQRT(.8) ! H=SQRT(.2) DO 10 I= -1,1,2 DO 10 J= 1,5 ND=ND+1 --- 16,23 ---- DIRVEC (2,1) = 0.D0 DIRVEC (3,1) = 0.D0 ND=1 ! R=SQRT(.8D0) ! H=SQRT(.2D0) DO 10 I= -1,1,2 DO 10 J= 1,5 ND=ND+1 *************** *** 65,71 **** 90 CONTINUE IF (K .EQ. 2*KH) GO TO 140 C CREATE TO ADDITIONAL SUBGRIDS ! T=1./3 DO 110 I=1,20 NA=FSET(1,I) NB=FSET(2,I) --- 65,71 ---- 90 CONTINUE IF (K .EQ. 2*KH) GO TO 140 C CREATE TO ADDITIONAL SUBGRIDS ! T=1.D0/3.D0 DO 110 I=1,20 NA=FSET(1,I) NB=FSET(2,I) *************** *** 77,83 **** 100 DIRVEC(IX,ND)=DIRVEC(IX,NA)*(M-J1-J2-2*T) 1 +DIRVEC(IX,NB)*(J1+T)+DIRVEC(IX,NC)*(J2+T) 110 CONTINUE ! T=2./3 DO 130 I=1,20 NA=FSET(1,I) NB=FSET(2,I) --- 77,83 ---- 100 DIRVEC(IX,ND)=DIRVEC(IX,NA)*(M-J1-J2-2*T) 1 +DIRVEC(IX,NB)*(J1+T)+DIRVEC(IX,NC)*(J2+T) 110 CONTINUE ! T=2.D0/3.D0 DO 130 I=1,20 NA=FSET(1,I) NB=FSET(2,I) *************** *** 91,100 **** 130 CONTINUE C NORMALIZE ALL VECTORS 140 DO 170 I=1,NPPA ! DIST=0. DO 150 IX=1,3 150 DIST=DIST+DIRVEC(IX,I)**2 ! DIST=1./SQRT(DIST) DO 160 IX=1,3 160 DIRVEC(IX,I)=DIRVEC(IX,I)*DIST 170 CONTINUE --- 91,100 ---- 130 CONTINUE C NORMALIZE ALL VECTORS 140 DO 170 I=1,NPPA ! DIST=0.D0 DO 150 IX=1,3 150 DIST=DIST+DIRVEC(IX,I)**2 ! DIST=1.D0/SQRT(DIST) DO 160 IX=1,3 160 DIRVEC(IX,I)=DIRVEC(IX,I)*DIST 170 CONTINUE diff -cdN ../src.old//ef.f ./ef.f *** ../src.old//ef.f Tue Apr 20 03:38:14 1993 --- ./ef.f Wed Jan 25 17:49:50 1995 *************** *** 1,6 **** SUBROUTINE EF(XPARAM, NVAR, FUNCT) IMPLICIT DOUBLE PRECISION (A-H,O-Z) ! REAL*8 LAMDA,LAMDA0 INCLUDE 'SIZES' DIMENSION XPARAM(MAXPAR) ********************************************************************** --- 1,6 ---- SUBROUTINE EF(XPARAM, NVAR, FUNCT) IMPLICIT DOUBLE PRECISION (A-H,O-Z) ! DOUBLE PRECISION LAMDA,LAMDA0 INCLUDE 'SIZES' DIMENSION XPARAM(MAXPAR) ********************************************************************** *************** *** 27,38 **** C COMMON /MESAGE/ IFLEPO,ISCF COMMON /GEOVAR/ NDUM,LOC(2,MAXPAR), IDUMY, XARAM(MAXPAR) ! COMMON /GEOM / GEO(3,NUMATM) COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR) COMMON /ISTOPE/ AMS(107) COMMON /LAST / LAST COMMON /KEYWRD/ KEYWRD ! COMMON /TIME / TIME0 COMMON /GRADNT/ GRAD(MAXPAR),GNFINA COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, --- 27,41 ---- C COMMON /MESAGE/ IFLEPO,ISCF COMMON /GEOVAR/ NDUM,LOC(2,MAXPAR), IDUMY, XARAM(MAXPAR) ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR) COMMON /ISTOPE/ AMS(107) COMMON /LAST / LAST COMMON /KEYWRD/ KEYWRD ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C COMMON /TIME / TIME0 ! COMMON /TIMEC / TIME0 ! C ***************************** at 1994-05-25 ***** COMMON /GRADNT/ GRAD(MAXPAR),GNFINA COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, *************** *** 43,56 **** CONVEX COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), CONVEX 1PMAT(MAXPAR*MAXPAR) COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), ! 1PMAT(MAXHES) CONVEX COMMON /SCRACH/ PVEC COMMON /SCFTYP/ EMIN, LIMSCF COMMON/OPTEF/OLDF(MAXPAR),D(MAXPAR),VMODE(MAXPAR), $U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal, $MODE,NSTEP,NEGREQ,IPRNT COMMON/THREADS/NUM_THREADS ! COMMON/FLUSH/NFLUSH DIMENSION IPOW(9), EIGVAL(MAXPAR),TVEC(MAXPAR),SVEC(MAXPAR), 1FX(MAXPAR),HESSC(MAXHES),UC(MAXPAR**2),oldfx(maxpar), --- 46,62 ---- CONVEX COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), CONVEX 1PMAT(MAXPAR*MAXPAR) COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), ! 1PMAT(MAXPAR**2) CONVEX COMMON /SCRACH/ PVEC COMMON /SCFTYP/ EMIN, LIMSCF COMMON/OPTEF/OLDF(MAXPAR),D(MAXPAR),VMODE(MAXPAR), $U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal, $MODE,NSTEP,NEGREQ,IPRNT COMMON/THREADS/NUM_THREADS ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C COMMON/FLUSH/NFLUSH ! COMMON/FLUSHC/NFLUSH ! C ***************************** at 1994-05-25 ***** DIMENSION IPOW(9), EIGVAL(MAXPAR),TVEC(MAXPAR),SVEC(MAXPAR), 1FX(MAXPAR),HESSC(MAXHES),UC(MAXPAR**2),oldfx(maxpar), *************** *** 458,464 **** COMMON /TITLES/ KOMENT,TITLE COMMON /GEOKST/ NATOMS,LABELS(NUMATM), 1 NA(NUMATM),NB(NUMATM),NC(NUMATM) ! COMMON /GEOM / GEO(3,NUMATM) COMMON /LOCVAR/ LOCVAR(2,MAXPAR) COMMON /NUMSCF/ NSCF COMMON /KEYWRD/ KEYWRD --- 464,470 ---- COMMON /TITLES/ KOMENT,TITLE COMMON /GEOKST/ NATOMS,LABELS(NUMATM), 1 NA(NUMATM),NB(NUMATM),NC(NUMATM) ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /LOCVAR/ LOCVAR(2,MAXPAR) COMMON /NUMSCF/ NSCF COMMON /KEYWRD/ KEYWRD *************** *** 556,567 **** COMMON /NUMCAL/ NUMCAL COMMON /SCFTYP/ EMIN, LIMSCF COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), ! *PMAT(MAXPAR) COMMON/OPTEF/OLDF(MAXPAR),D(MAXPAR),VMODE(MAXPAR), $U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal, $MODE,NSTEP,NEGREQ,IPRNT DIMENSION IPOW(9) LOGICAL RESTRT,SCF1,LDUM,LUPD,log,rrscal,donr,gnmin CHARACTER*241 KEYWRD,LINE CHARACTER CHDOT*1,ZERO*1,NINE*1,CH*1 DATA CHDOT,ZERO,NINE /'.','0','9'/ --- 562,576 ---- COMMON /NUMCAL/ NUMCAL COMMON /SCFTYP/ EMIN, LIMSCF COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), ! *PMAT(MAXPAR**2) COMMON/OPTEF/OLDF(MAXPAR),D(MAXPAR),VMODE(MAXPAR), $U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal, $MODE,NSTEP,NEGREQ,IPRNT DIMENSION IPOW(9) LOGICAL RESTRT,SCF1,LDUM,LUPD,log,rrscal,donr,gnmin + C ***** Added by Jiro Toyoda at 1994-05-25 ***** + LOGICAL LIMSCF + C ***************************** at 1994-05-25 ***** CHARACTER*241 KEYWRD,LINE CHARACTER CHDOT*1,ZERO*1,NINE*1,CH*1 DATA CHDOT,ZERO,NINE /'.','0','9'/ *************** *** 712,719 **** 1osmin,ts,lrjk,lorjk,rrscal,donr) C This version forms geometry step by either pure NR, P-RFO or QA C algorithm, under the condition that the steplength is less than dmax ! IMPLICIT REAL*8(A-H,O-Z) ! REAL*8 LAMDA,lamda0 INCLUDE 'SIZES' logical ts,rscal,frodo1,frodo2,lrjk,lorjk,rrscal,donr DIMENSION EIGVAL(MAXPAR),FX(MAXPAR) --- 721,728 ---- 1osmin,ts,lrjk,lorjk,rrscal,donr) C This version forms geometry step by either pure NR, P-RFO or QA C algorithm, under the condition that the steplength is less than dmax ! IMPLICIT DOUBLE PRECISION(A-H,O-Z) ! DOUBLE PRECISION LAMDA,lamda0 INCLUDE 'SIZES' logical ts,rscal,frodo1,frodo2,lrjk,lorjk,rrscal,donr DIMENSION EIGVAL(MAXPAR),FX(MAXPAR) *************** *** 1009,1015 **** C 4 : READ IN FROM FTN009 (DURING RESTART, PARTLY OR WHOLE, C ALREADY DONE AT THIS POINT) COMMON /GEOVAR/ NDUM,LOC(2,MAXPAR), IDUMY, XARAM(MAXPAR) ! COMMON /GEOM / GEO(3,NUMATM) COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR) COMMON /LAST / LAST COMMON /KEYWRD/ KEYWRD --- 1018,1024 ---- C 4 : READ IN FROM FTN009 (DURING RESTART, PARTLY OR WHOLE, C ALREADY DONE AT THIS POINT) COMMON /GEOVAR/ NDUM,LOC(2,MAXPAR), IDUMY, XARAM(MAXPAR) ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR) COMMON /LAST / LAST COMMON /KEYWRD/ KEYWRD *************** *** 1021,1028 **** COMMON /NUMCAL/ NUMCAL COMMON /SIGMA2/ GNEXT1(MAXPAR), GMIN1(MAXPAR) COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), ! *PMAT(MAXPAR) ! COMMON /SCRACH/ PVEC COMMON /TIMDMP/ TLEFT, TDUMP COMMON/OPTEF/OLDF(MAXPAR),D(MAXPAR),VMODE(MAXPAR), $U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal, --- 1030,1037 ---- COMMON /NUMCAL/ NUMCAL COMMON /SIGMA2/ GNEXT1(MAXPAR), GMIN1(MAXPAR) COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), ! *PMAT(MAXPAR**2) ! COMMON /SCRACH/ PVEC(MAXPAR**2) COMMON /TIMDMP/ TLEFT, TDUMP COMMON/OPTEF/OLDF(MAXPAR),D(MAXPAR),VMODE(MAXPAR), $U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal, *************** *** 1271,1277 **** C END SUBROUTINE PRJFC(F,xparam,nvar) ! IMPLICIT REAL*8(A-H,O-Z) INCLUDE 'SIZES' C C CALCULATES PROJECTED FORCE CONSTANT MATRIX (F). --- 1280,1286 ---- C END SUBROUTINE PRJFC(F,xparam,nvar) ! IMPLICIT DOUBLE PRECISION(A-H,O-Z) INCLUDE 'SIZES' C C CALCULATES PROJECTED FORCE CONSTANT MATRIX (F). *************** *** 1295,1300 **** --- 1304,1311 ---- * P(MAXPAR,MAXPAR),COF(MAXPAR,MAXPAR) DIMENSION TENS(3,3,3),ROT(3,3),SCR(3,3),ISCR(6),CMASS(3) dimension coord(3,numatm),dx(maxpar),xparam(maxpar) + DIMENSION DETX(2) + EQUIVALENCE (DET,DETX(1)) PARAMETER (ZERO=0.0d+00, ONE=1.0d+00, EPS=1.0d-14, * CUT5=1.0d-05, CUT8=1.0d-08) C *************** *** 1439,1445 **** CALL DGEFA(ROT,3,3,ISCR,INFO) IF(INFO.NE.0) STOP DET=ZERO ! CALL DGEDI(ROT,3,3,ISCR,DET,SCR,1) C 22 CONTINUE c WRITE (6,702) --- 1450,1456 ---- CALL DGEFA(ROT,3,3,ISCR,INFO) IF(INFO.NE.0) STOP DET=ZERO ! CALL DGEDI(ROT,3,3,ISCR,DETX,SCR,1) C 22 CONTINUE c WRITE (6,702) *************** *** 1523,1529 **** IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), ! *PMAT(MAXPAR) COMMON/OPTEF/OLDF(MAXPAR),D(MAXPAR),VMODE(MAXPAR), $U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal, $MODE,NSTEP,NEGREQ,IPRNT --- 1534,1540 ---- IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), ! *PMAT(MAXPAR**2) COMMON/OPTEF/OLDF(MAXPAR),D(MAXPAR),VMODE(MAXPAR), $U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal, $MODE,NSTEP,NEGREQ,IPRNT *************** *** 1570,1576 **** $U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal, $MODE,NSTEP,NEGREQ,IPRNT CONVEX COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR*3) ! COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR) COMMON /GRADNT/ GRAD(MAXPAR),GNFINA C DATA ZERO/0.0D0/ --- 1581,1588 ---- $U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal, $MODE,NSTEP,NEGREQ,IPRNT CONVEX COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR*3) ! COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR), BMAT(MAXPAR,MAXPAR), ! . PMAT(MAXPAR**2) COMMON /GRADNT/ GRAD(MAXPAR),GNFINA C DATA ZERO/0.0D0/ *************** *** 1760,1766 **** C *********************************************************************** SUBROUTINE DGEDI(A,LDA,N,IPVT,DET,WORK,JOB) ! IMPLICIT REAL*8(A-H,O-Z) DIMENSION A(LDA,1),DET(2),WORK(1),IPVT(1) C C DGEDI COMPUTES THE DETERMINANT AND INVERSE OF A MATRIX --- 1772,1778 ---- C *********************************************************************** SUBROUTINE DGEDI(A,LDA,N,IPVT,DET,WORK,JOB) ! IMPLICIT DOUBLE PRECISION(A-H,O-Z) DIMENSION A(LDA,1),DET(2),WORK(1),IPVT(1) C C DGEDI COMPUTES THE DETERMINANT AND INVERSE OF A MATRIX *************** *** 1881,1887 **** RETURN END SUBROUTINE DGEFA(A,LDA,N,IPVT,INFO) ! IMPLICIT REAL*8(A-H,O-Z) DIMENSION A(LDA,1),IPVT(1) C C DGEFA FACTORS A DOUBLE PRECISION MATRIX BY GAUSSIAN ELIMINATION. --- 1893,1899 ---- RETURN END SUBROUTINE DGEFA(A,LDA,N,IPVT,INFO) ! IMPLICIT DOUBLE PRECISION(A-H,O-Z) DIMENSION A(LDA,1),IPVT(1) C C DGEFA FACTORS A DOUBLE PRECISION MATRIX BY GAUSSIAN ELIMINATION. *************** *** 1980,1986 **** C*MODULE BLAS1 *DECK DSCAL SUBROUTINE DSCAL(N,DA,DX,INCX) IMPLICIT DOUBLE PRECISION(A-H,O-Z) ! DIMENSION DX(1) C C SCALES A VECTOR BY A CONSTANT. C DX(I) = DA * DX(I) --- 1992,1998 ---- C*MODULE BLAS1 *DECK DSCAL SUBROUTINE DSCAL(N,DA,DX,INCX) IMPLICIT DOUBLE PRECISION(A-H,O-Z) ! DIMENSION DX(*) C C SCALES A VECTOR BY A CONSTANT. C DX(I) = DA * DX(I) *************** *** 2022,2028 **** C*MODULE BLAS1 *DECK DSWAP SUBROUTINE DSWAP (N,DX,INCX,DY,INCY) IMPLICIT DOUBLE PRECISION(A-H,O-Z) ! DIMENSION DX(1),DY(1) C C INTERCHANGES TWO VECTORS. C DX(I) <==> DY(I) --- 2034,2040 ---- C*MODULE BLAS1 *DECK DSWAP SUBROUTINE DSWAP (N,DX,INCX,DY,INCY) IMPLICIT DOUBLE PRECISION(A-H,O-Z) ! DIMENSION DX(*),DY(*) C C INTERCHANGES TWO VECTORS. C DX(I) <==> DY(I) diff -cdN ../src.old//elements.dat ./elements.dat *** ../src.old//elements.dat --- ./elements.dat Thu Jan 26 14:22:19 1995 *************** *** 0 **** --- 1,662 ---- + 1SCF MINDO GRADIENTS PRECISE SYMMETRY + METHANE HEAT OF FORMATION (MINDO/3) = -6.278, I.P.=13.30 + TAKEN FROM "CORRECT" PROGRAM + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0096 + C 1.1019593 1 0.000000 0 0.000000 0 1 0 0 0.0386 + H 1.1019593 0 109.471221 0 0.000000 0 2 1 0 -0.0096 + H 1.1019593 0 109.471221 0 -120.000000 0 2 1 3 -0.0096 + H 1.1019593 0 109.471221 0 120.000000 0 2 1 3 -0.0096 + + 2 1 3 4 5 + + 1SCF GRADIENTS PRECISE SYMMETRY + METHANE HEAT OF FORMATION (MNDO) = -11.947, I.P.=13.87 + (DEWAR, M.J.S., THIEL, W., J.AM.CHEM.SOC. 99, 4907 1977.) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0176 + C 1.1042316 1 0.000000 0 0.000000 0 1 0 0 0.0704 + H 1.1042316 0 109.471221 0 0.000000 0 2 1 0 -0.0176 + H 1.1042316 0 109.471221 0 -120.000000 0 2 1 3 -0.0176 + H 1.1042316 0 109.471221 0 120.000000 0 2 1 3 -0.0176 + + 2 1 3 4 5 + + 1SCF GRADIENTS AM1 SYMMETRY + METHANE HEAT OF FORMATION (AM1) = -8.777, I.P.= 13.31 + (DEWAR, M.J.S., ET.AL. J.AM.CHEM.SOC., 107 3902 1985) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0665 + C 1.1116115 1 0.000000 0 0.000000 0 1 0 0 -0.2659 + H 1.1116115 0 109.471221 0 0.000000 0 2 1 0 0.0665 + H 1.1116115 0 109.471221 0 -120.000000 0 2 1 3 0.0665 + H 1.1116115 0 109.471221 0 120.000000 0 2 1 3 0.0665 + + 2 1 3 4 5 + + PM3 PRECISE SYMMETRY 1SCF GRADIENTS + METHANE HEAT OF FORMATION (PM3) = -13.015, I.P.=13.64 + (TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20]) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0276 + C 1.0870010 1 0.000000 0 0.000000 0 1 0 0 -0.1104 + H 1.0870010 0 109.471221 0 0.000000 0 2 1 0 0.0276 + H 1.0870010 0 109.471221 0 -120.000000 0 2 1 3 0.0276 + H 1.0870010 0 109.471221 0 120.000000 0 2 1 3 0.0276 + + 2 1 3 4 5 + + GRADIENTS PRECISE 1SCF + Lithium Hydride HEAT OF FORMATION (MNDO)= 23.206 Kcal/mol + + Li 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4382 + H 1.3761355 1 0.000000 0 0.000000 0 1 0 0 -0.4382 + + 1SCF GRADIENTS PRECISE + BEO HEAT OF FORMATION (MNDO)= 38.582, I.P.=11.23 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + Be 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4463 + O 1.3354373 1 0.000000 0 0.000000 0 1 0 0 -0.4463 + + 1SCF GRADIENTS PRECISE PM3 + BEO HEAT OF FORMATION (PM3)= 53.045, I.P.=10.17 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + Be 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.6261 + O 1.3039522 1 0.000000 0 0.000000 0 1 0 0 -0.6261 + + 1SCF GRADIENTS PRECISE SYMMETRY MINDO/3 + BF3 HEAT OF FORMATION (MINDO/3) = -270.161, I.P.=12.35 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + B 0.0000000 0 0.000000 0 0.000000 0 0 0 0 1.3345 + XX 1.3023343 1 0.000000 0 0.000000 0 1 0 0 + XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 + F 1.3023343 0 90.000000 0 180.000000 0 1 2 3 -0.4448 + F 1.3023343 0 90.000000 0 60.000000 0 1 2 3 -0.4448 + F 1.3023343 0 90.000000 0 -60.000000 0 1 2 3 -0.4448 + + 2 1 4 5 6 + + 1SCF GRADIENTS PRECISE SYMMETRY + BF3 HEAT OF FORMATION (MNDO) = -260.976, I.P.=16.22 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + B 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.5270 + XX 1.3160242 1 0.000000 0 0.000000 0 1 0 0 + XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 + F 1.3160242 0 90.000000 0 180.000000 0 1 2 3 -0.1757 + F 1.3160242 0 90.000000 0 60.000000 0 1 2 3 -0.1757 + F 1.3160242 0 90.000000 0 -60.000000 0 1 2 3 -0.1757 + + 2 1 4 5 6 + + AM1 1SCF GRADIENTS PRECISE SYMMETRY + BF3 HEAT OF FORMATION (AM1) = -272.147, I.P.=14.94 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + B 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4411 + XX 1.3063979 1 0.000000 0 0.000000 0 1 0 0 + XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 + F 1.3063979 0 90.000000 0 180.000000 0 1 2 3 -0.1470 + F 1.3063979 0 90.000000 0 60.000000 0 1 2 3 -0.1470 + F 1.3063979 0 90.000000 0 -60.000000 0 1 2 3 -0.1470 + + 2 1 4 5 6 + + 1SCF MINDO GRADIENTS PRECISE SYMMETRY + METHANE HEAT OF FORMATION (MINDO/3) = -6.278, I.P.=13.30 + TAKEN FROM "CORRECT" PROGRAM + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0096 + C 1.1019593 1 0.000000 0 0.000000 0 1 0 0 0.0386 + H 1.1019593 0 109.471221 0 0.000000 0 2 1 0 -0.0096 + H 1.1019593 0 109.471221 0 -120.000000 0 2 1 3 -0.0096 + H 1.1019593 0 109.471221 0 120.000000 0 2 1 3 -0.0096 + + 2 1 3 4 5 + + 1SCF GRADIENTS PRECISE SYMMETRY + METHANE HEAT OF FORMATION (MNDO) = -11.947, I.P.=13.87 + (DEWAR, M.J.S., THIEL, W., J.AM.CHEM.SOC. 99, 4907 1977.) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0176 + C 1.1042316 1 0.000000 0 0.000000 0 1 0 0 0.0704 + H 1.1042316 0 109.471221 0 0.000000 0 2 1 0 -0.0176 + H 1.1042316 0 109.471221 0 -120.000000 0 2 1 3 -0.0176 + H 1.1042316 0 109.471221 0 120.000000 0 2 1 3 -0.0176 + + 2 1 3 4 5 + + 1SCF GRADIENTS AM1 SYMMETRY + METHANE HEAT OF FORMATION (AM1) = -8.777, I.P.= 13.31 + (DEWAR, M.J.S., ET.AL. J.AM.CHEM.SOC., 107 3902 1985) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0665 + C 1.1116115 1 0.000000 0 0.000000 0 1 0 0 -0.2659 + H 1.1116115 0 109.471221 0 0.000000 0 2 1 0 0.0665 + H 1.1116115 0 109.471221 0 -120.000000 0 2 1 3 0.0665 + H 1.1116115 0 109.471221 0 120.000000 0 2 1 3 0.0665 + + 2 1 3 4 5 + + PM3 PRECISE SYMMETRY 1SCF GRADIENTS + METHANE HEAT OF FORMATION (PM3) = -13.015, I.P.=13.64 + (TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20]) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0276 + C 1.0870010 1 0.000000 0 0.000000 0 1 0 0 -0.1104 + H 1.0870010 0 109.471221 0 0.000000 0 2 1 0 0.0276 + H 1.0870010 0 109.471221 0 -120.000000 0 2 1 3 0.0276 + H 1.0870010 0 109.471221 0 120.000000 0 2 1 3 0.0276 + + 2 1 3 4 5 + + 1SCF GRADIENTS SYMMETRY PRECISE MINDO/3 + AMMONIA HEAT OF FORMATION (MINDO/3) = -9.135, I.P.=10.07 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + N 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1669 + XX 1.0312340 1 0.000000 0 0.000000 0 1 0 0 + XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 + H 1.0312340 0 114.343228 1 180.000000 0 1 2 3 0.0556 + H 1.0312340 0 114.343228 0 60.000000 0 1 2 3 0.0556 + H 1.0312340 0 114.343228 0 -60.000000 0 1 2 3 0.0556 + + 2 1 4 5 6 + 4 2 5 6 + + 1SCF GRADIENTS SYMMETRY PRECISE + AMMONIA HEAT OF FORMATION (MNDO) = -6.371, I.P.=11.19 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + N 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2268 + XX 1.0073111 1 0.000000 0 0.000000 0 1 0 0 + XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 + H 1.0073111 0 113.414743 1 180.000000 0 1 2 3 0.0756 + H 1.0073111 0 113.414743 0 60.000000 0 1 2 3 0.0756 + H 1.0073111 0 113.414743 0 -60.000000 0 1 2 3 0.0756 + + 2 1 4 5 6 + 4 2 5 6 + + 1SCF GRADIENTS AM1 SYMMETRY PRECISE + AMMONIA HEAT OF FORMATION (AM1) = -7.283, I.P.=10.42 + (DEWAR, M.J.S., ET.AL. J.AM.CHEM.SOC., 107 3902 1985) + N 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.3957 + XX 0.9978448 1 0.000000 0 0.000000 0 1 0 0 + XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 + H 0.9978448 0 109.855124 1 180.000000 0 1 2 3 0.1319 + H 0.9978448 0 109.855124 0 60.000000 0 1 2 3 0.1319 + H 0.9978448 0 109.855124 0 -60.000000 0 1 2 3 0.1319 + + 2 1 4 5 6 + 4 2 5 6 + + 1SCF GRADIENTS PM3 SYMMETRY PRECISE + AMMONIA HEAT OF FORMATION (PM3) = -3.066, I.P.=9.6956 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20]) + N 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0065 + XX 0.9994640 1 0.000000 0 0.000000 0 1 0 0 + XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 + H 0.9994640 0 110.865210 1 180.000000 0 1 2 3 -0.0022 + H 0.9994640 0 110.865210 0 60.000000 0 1 2 3 -0.0022 + H 0.9994640 0 110.865210 0 -60.000000 0 1 2 3 -0.0022 + + 2 1 4 5 6 + 4 2 5 6 + + GRADIENTS SYMMETRY PRECISE 1SCF MINDO3 + CO2 HEAT OF FORMATION (MINDO/3) = -95.733, I.P.=12.74 + TAKEN FROM "CORRECT" PROGRAM + O 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.4758 + C 1.1798152 1 0.000000 0 0.000000 0 1 0 0 0.9517 + O 1.1798152 0 180.000000 0 180.000000 0 2 1 0 -0.4758 + + 2 1 3 + + 1SCF GRADIENTS SYMMETRY PRECISE + CARBON DIOXIDE HEAT OF FORMATION (MNDO)= -75.079, I.P.=12.79 + (DEWAR, M.J.S., THIEL, W., J.AM.CHEM.SOC. 99, 4907 1977.) + O 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2240 + C 1.1862049 1 0.000000 0 0.000000 0 1 0 0 0.4480 + O 1.1862049 0 180.000000 0 0.000000 0 2 1 0 -0.2240 + + 2 1 3 + + 1SCF GRADIENTS AM1 SYMMETRY PRECISE + CARBON DIOXIDE HEAT OF FORMATION (AM1) = -79.829, I.P.=13.21 + (DEWAR, M.J.S., ET.AL. J.AM.CHEM.SOC., 107 3902 1985) + O 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2057 + C 1.1893594 1 0.000000 0 0.000000 0 1 0 0 0.4114 + O 1.1893594 0 180.000000 0 0.000000 0 2 1 0 -0.2057 + + 2 1 3 + + 1SCF GRADIENTS PM3 SYMMETRY PRECISE + CARBON DIOXIDE HEAT OF FORMATION (PM3) = -85.039, I.P.=12.735 + TAKEN FROM 'CORRECT' PROGRAM [MOPAC 4.20]) + O 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2588 + C 1.1806109 1 0.000000 0 0.000000 0 1 0 0 0.5177 + O 1.1806109 0 180.000000 0 180.000000 0 2 1 0 -0.2588 + + 2 1 3 + + GRADIENTS SYMMETRY MINDO/3 1SCF + CF4 HEAT OF FORMATION (MINDO/3) = -223.856, I.P.=13.49 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + F 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.4330 + C 1.3032006 1 0.000000 0 0.000000 0 1 0 0 1.7320 + F 1.3032006 0 109.471000 0 0.000000 0 2 1 0 -0.4330 + F 1.3032006 0 109.471000 0 -120.000000 0 2 1 3 -0.4330 + F 1.3032006 0 109.471000 0 120.000000 0 2 1 3 -0.4330 + + 2 1 3 4 5 + + 1SCF GRADIENTS SYMMETRY + CF4 HEAT OF FORMATION (MNDO) = -214.177, I.P.=16.81 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + F 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2039 + C 1.3469465 1 0.000000 0 0.000000 0 1 0 0 0.8157 + F 1.3469465 0 109.471000 0 0.000000 0 2 1 0 -0.2039 + F 1.3469465 0 109.471000 0 -120.000000 0 2 1 3 -0.2039 + F 1.3469465 0 109.471000 0 120.000000 0 2 1 3 -0.2039 + + 2 1 3 4 5 + + 1SCF GRADIENTS SYMMETRY AM1 + CF4 HEAT OF FORMATION (AM1) = -225.709, I.P. = 15.32 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + F 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1442 + C 1.3575716 1 0.000000 0 0.000000 0 1 0 0 0.5767 + F 1.3575716 0 109.471000 0 0.000000 0 2 1 0 -0.1442 + F 1.3575716 0 109.471000 0 -120.000000 0 2 1 3 -0.1442 + F 1.3575716 0 109.471000 0 120.000000 0 2 1 3 -0.1442 + + 2 1 3 4 5 + + 1SCF GRADIENTS PM3 SYMMETRY + CF4 HEAT OF FORMATION (PM3) = -225.091, I.P.=16.79 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + F 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1148 + C 1.3367553 1 0.000000 0 0.000000 0 1 0 0 0.4592 + F 1.3367553 0 109.471000 0 0.000000 0 2 1 0 -0.1148 + F 1.3367553 0 109.471000 0 -120.000000 0 2 1 3 -0.1148 + F 1.3367553 0 109.471000 0 120.000000 0 2 1 3 -0.1148 + + 2 1 3 4 5 + + 1SCF GRADIENTS PM3 SYMMETRY + MgF2 HEAT OF FORMATION (PM3) = -160.680 I.P.=13.889 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.0]) + F 0.0000000 0 23.000000 0 0.000000 0 0 0 0 -0.3525 + Mg 1.7623532 1 0.000000 0 0.000000 0 1 0 0 0.7051 + F 1.7623532 0 110.177698 1 180.000000 0 2 1 0 -0.3525 + + 2 1 3 + + 1SCF GRADIENTS PRECISE + ALUMINUM FLUORIDE HEAT OF FORM'N (MNDO)= -83.560, I.P.=8.62 + (DAVIS, ET.AL. J. COMP. CHEM. 4 443, 1981.) + Al 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4020 + F 1.5602339 1 0.000000 0 0.000000 0 1 0 0 -0.4020 + + 1SCF GRADIENTS PRECISE AM1 + ALUMINUM FLUORIDE HEAT OF FORM'N (AM1) = -77.868 I.P.=8.90 + DEWAR AND HOLDER, ORGANOMETALLICS, 9, 508-511 (1990) + Al 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.3295 + F 1.5580834 1 0.000000 0 0.000000 0 1 0 0 -0.3295 + + 1SCF GRADIENTS PM3 PRECISE + ALUMINUM FLUORIDE HEAT OF FORM'N (PM3) = -50.129 I.P.=9.29 + (TAKEN FROM MOPAC 4.20) + Al 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.2164 + F 1.6521053 1 0.000000 0 0.000000 0 1 0 0 -0.2164 + + GRADIENTS PRECISE MINDO/3 1SCF + SIH HEAT OF FORMATION (MINDO/3)= 82.879, I.P.=7.44 + FROM "CORRECT" PROGRAM + Si 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1421 + H 1.5053410 1 0.000000 0 0.000000 0 1 0 0 -0.1421 + + 1SCF GRADIENTS PRECISE + SIH HEAT OF FORMATION (MNDO)= 90.219, I.P.=5.97 + ORGANOMETALLICS 5 375 (1986) + Si 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4169 + H 1.3743513 1 0.000000 0 0.000000 0 1 0 0 -0.4169 + + AM1 PRECISE 1SCF GRADIENTS + SiH HEAT OF FORMATION SHOULD BE 89.818 KCAL + (TAKEN FROM "CORRECT" PROGRAM) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2794 + Si 1.4536433 1 0.000000 0 0.000000 0 1 0 0 -0.7206 + + 1SCF GRADIENTS PM3 PRECISE + SIH HEAT OF FORMATION (PM3) = 94.571, I.P.=7.07 + (TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20]) + Si 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.2514 + H 1.5050665 1 0.000000 0 0.000000 0 1 0 0 -0.2514 + + GRADIENTS PRECISE SYMMETRY MINDO/3 1SCF + PF3 HEAT OF FORMATION (MINDO/3) = 2.522, I.P.=9.843 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + P 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0964 + XX 1.4175870 1 0.000000 0 0.000000 0 1 0 0 + XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 + H 1.4175870 0 62.357890 1 180.000000 0 1 2 3 0.0321 + H 1.4175870 0 62.357890 0 60.000000 0 1 2 3 0.0321 + H 1.4175870 0 62.357890 0 -60.000000 0 1 2 3 0.0321 + + 2 1 4 5 6 + 4 2 5 6 + + GRADIENTS PRECISE SYMMETRY 1SCF + PH3 HEAT OF FORMATION (MNDO) = +3.936 I.P.=11.34 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + P 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.2680 + XX 1.3397630 1 0.000000 0 0.000000 0 1 0 0 + XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 + H 1.3397630 0 59.171866 1 180.000000 0 1 2 3 -0.0893 + H 1.3397630 0 59.171866 0 60.000000 0 1 2 3 -0.0893 + H 1.3397630 0 59.171866 0 -60.000000 0 1 2 3 -0.0893 + + 2 1 4 5 6 + 4 2 5 6 + + AM1 GRADIENTS PRECISE SYMMETRY 1SCF + AM1 HEAT OF FORMATION (AM1) = +10.196 I.P.=10.42 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + P 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0396 + XX 1.3632745 1 0.000000 0 0.000000 0 1 0 0 + XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 + H 1.3632745 0 59.450121 1 180.000000 0 1 2 3 0.0132 + H 1.3632745 0 59.450121 0 60.000000 0 1 2 3 0.0132 + H 1.3632745 0 59.450121 0 -60.000000 0 1 2 3 0.0132 + + 2 1 4 5 6 + 4 2 5 6 + + GRADIENTS PM3 PRECISE SYMMETRY 1SCF + PH3 HEAT OF FORMATION (PM3) = +0.223 I.P.=8.674 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20]) + P 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4898 + XX 1.3238810 1 0.000000 0 0.000000 0 1 0 0 + XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 + H 1.3238810 0 59.922627 1 180.000000 0 1 2 3 -0.1633 + H 1.3238810 0 59.922627 0 60.000000 0 1 2 3 -0.1633 + H 1.3238810 0 59.922627 0 -60.000000 0 1 2 3 -0.1633 + + 2 1 4 5 6 + 4 2 5 6 + + GRADIENTS 1SCF MINDO SYMMETRY + H2S HEAT OF FORMATION (MINDO/3) = -2.584 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1383 + S 1.3369590 1 0.000000 0 0.000000 0 1 0 0 -0.2767 + H 1.3369590 0 99.619050 1 0.000000 0 2 1 0 0.1383 + + 2 1 3 + + GRADIENTS SYMMETRY 1SCF + H2S HEAT OF FORMATION (MNDO) = 3.831 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0338 + S 1.2992680 1 0.000000 0 0.000000 0 1 0 0 0.0676 + H 1.2992680 0 98.034913 1 0.000000 0 2 1 0 -0.0338 + + 2 1 3 + + 1SCF GRADIENTS SYMMETRY AM1 + H2S HEAT OF FORMATION (AM1) = 1.206 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0483 + S 1.3225899 1 0.000000 0 0.000000 0 1 0 0 -0.0967 + H 1.3225899 0 95.503378 1 0.000000 0 2 1 0 0.0483 + + 2 1 3 + + 1SCF GRADIENTS PM3 SYMMETRY + H2S HEAT OF FORMATION (PM3) = -0.913 I.P.=9.628 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20]) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0161 + S 1.2903390 1 0.000000 0 0.000000 0 1 0 0 0.0323 + H 1.2903390 0 93.513427 1 0.000000 0 2 1 0 -0.0161 + + 2 1 3 + + 1SCF MINDO/3 GRADIENTS PRECISE + HCl HEAT OF FORMATION (MINDO/3)=-21.057, I.P.=12.11 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.2248 + Cl 1.2298671 1 0.000000 0 0.000000 0 1 0 0 -0.2248 + + 1SCF GRADIENTS PRECISE + HCl HEAT OF FORMATION (MNDO)=-15.259, I.P.=13.00 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1829 + Cl 1.3481939 1 0.000000 0 0.000000 0 1 0 0 -0.1829 + + 1SCF GRADIENTS AM1 PRECISE + HCl HEAT OF FORMATION (AM1)= -24.608, I.P.= 12.33 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1681 + Cl 1.2835617 1 0.000000 0 0.000000 0 1 0 0 -0.1681 + + 1SCF GRADIENTS PM3 PRECISE + HCl HEAT OF FORMATION (PM3) = -20.465, I.P.=11.06 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20]) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0970 + Cl 1.2675466 1 0.000000 0 0.000000 0 1 0 0 -0.0970 + + 1SCF MNDO GRADIENTS PRECISE + Dimethylzinc HEAT OF FORMATION (MNDO) = 19.876, I.P.=10.542 + + Zn 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.3698 + C 1.8839020 1 0.000000 0 0.000000 0 1 0 0 -0.1531 + C 1.8839020 1 180.000000 1 0.000000 0 1 2 0 -0.1531 + H 1.1105540 1 111.319038 1 0.000000 1 2 1 3 -0.0106 + H 1.1105540 1 111.319038 1 120.000000 1 3 1 4 -0.0106 + H 1.1105540 1 111.319038 1 120.000000 1 2 1 4 -0.0106 + H 1.1105540 1 111.319038 1 -120.000000 1 2 1 4 -0.0106 + H 1.1105540 1 111.319038 1 -120.000000 1 3 1 4 -0.0106 + H 1.1105540 1 111.319038 1 0.000000 1 3 1 4 -0.0106 + + SYMMETRY 1SCF AM1 GRADIENTS PRECISE + Dimethylzinc HEAT OF FORMATION (AM1) = 19.842, I.P.=9.738 + + Zn 0.0000000 0 12.000000 0 0.000000 0 0 0 0 0.5041 + C 1.8991284 1 0.000000 0 0.000000 0 1 0 0 -0.5090 + C 1.8991284 0 180.000000 0 0.000000 0 1 2 0 -0.5090 + H 1.1144983 1 109.222291 1 0.000000 0 2 1 3 0.0857 + H 1.1144983 0 109.222291 0 120.000000 0 3 1 4 0.0857 + H 1.1144983 0 109.222291 0 120.000000 0 2 1 4 0.0857 + H 1.1144983 0 109.222291 0 -120.000000 0 2 1 4 0.0857 + H 1.1144983 0 109.222291 0 -120.000000 0 3 1 4 0.0857 + H 1.1144983 0 109.222291 0 120.000000 0 3 1 8 0.0857 + + 2 1 3 + 4 1 5 6 7 8 9 + 4 2 5 6 7 8 9 + + PM3 1SCF GRADIENTS SYMMETRY + Zn(Me)2 HEAT OF FORMATION (PM3) = 8.208 I.P.=10.282 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.0]) + Zn 0.0000000 0 12.000000 0 0.000000 0 0 0 0 0.2462 + C 1.9374110 1 0.000000 0 0.000000 0 1 0 0 -0.3101 + C 1.9374110 0 180.000000 0 180.000000 0 1 2 0 -0.3101 + H 1.0952406 1 109.381903 1 -169.819541 1 2 1 3 0.0623 + H 1.0952371 1 109.382653 1 -69.910708 1 3 1 4 0.0623 + H 1.0952339 1 109.382574 1 120.001583 1 2 1 4 0.0623 + H 1.0952386 1 109.378431 1 -119.997715 1 2 1 4 0.0623 + H 1.0952380 1 109.379670 1 170.090429 1 3 1 4 0.0623 + H 1.0952414 1 109.380883 1 -119.997445 1 3 1 8 0.0623 + + 2 1 3 + + 1SCF GRADIENTS PM3 SYMMETRY + GaCl3 HEAT OF FORMATION (PM3) = -79.665 I.P.=11.918 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.0]) + Cl 0.0000000 0 27.000000 0 0.000000 0 0 0 0 -0.3498 + Ga 1.8938618 1 0.000000 0 0.000000 0 1 0 0 1.0494 + Cl 1.8938618 0 119.999625 1 0.000000 0 2 1 0 -0.3498 + Cl 1.8938618 0 119.999625 0 -179.999724 1 2 1 3 -0.3498 + + 2 1 3 4 + 3 2 4 + + 1SCF GRADIENTS PRECISE + GERMANIUM FLUORIDE HEAT OF FORM'N (MNDO)=-16.389, I.P.=6.00 + + Ge 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.5274 + F 1.7038791 1 0.000000 0 0.000000 0 1 0 0 -0.5274 + + 1SCF AM1 GRADIENTS PRECISE + GERMANIUM FLUORIDE HEAT OF FORM'N (AM1)= -19.735, I.P.=7.196 + + Ge 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4169 + F 1.6567951 1 0.000000 0 0.000000 0 1 0 0 -0.4169 + + 1SCF PM3 GRADIENTS PRECISE + GERMANIUM FLUORIDE HEAT OF FORM'N (PM3)= -3.332, I.P.=10.856 + + Ge 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.2057 + F 1.7110624 1 0.000000 0 0.000000 0 1 0 0 -0.2057 + + 1SCF GRADIENTS PM3 SYMMETRY + AsH3 HEAT OF FORMATION (PM3) = 12.682 I.P.=9.909 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) + H 0.0000000 0 12.000000 0 0.000000 0 0 0 0 -0.1230 + As 1.5202769 1 0.000000 0 0.000000 0 1 0 0 0.3691 + H 1.5202769 0 94.228408 1 0.000000 0 2 1 0 -0.1230 + H 1.5202769 0 94.228408 0 94.565278 1 2 1 3 -0.1230 + + 2 1 3 4 + 3 2 4 + + 1SCF GRADIENTS PM3 SYMMETRY + SeCl2 HEAT OF FORMATION (PM3) = -38.011 I.P.=9.548 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) + Cl 0.0000000 0 12.000000 0 0.000000 0 0 0 0 -0.0491 + Se 2.1637888 1 0.000000 0 0.000000 0 1 0 0 0.0982 + Cl 2.1637888 0 99.674382 1 0.000000 0 2 1 0 -0.0491 + + 2 1 3 + + 1SCF GRADIENTS PRECISE + HBr HEAT OF FORMATION (MNDO)=3.642, I.P. = 12.10 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1082 + Br 1.4396202 1 0.000000 0 0.000000 0 1 0 0 -0.1082 + + 1SCF GRADIENTS AM1 PRECISE + HBr HEAT OF FORMATION (AM1)= -10.502, I.P.=11.46 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0871 + Br 1.4210939 1 0.000000 0 0.000000 0 1 0 0 -0.0871 + + 1SCF GRADIENTS PM3 PRECISE + HBr HEAT OF FORMATION (PM3) = 5.312 I.P.=12.13 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20]) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1235 + Br 1.4707126 1 0.000000 0 0.000000 0 1 0 0 -0.1235 + + 1SCF GRADIENTS PM3 SYMMETRY + CdCl2 HEAT OF FORMATION (PM3) =-48.586 I.P.=11.297 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) + Cl 0.0000000 0 12.000000 0 0.000000 0 0 0 0 -0.6788 + Cd 2.2252540 1 0.000000 0 0.000000 0 1 0 0 1.3576 + Cl 2.2252540 0 179.999507 1 0.000000 0 2 1 0 -0.6788 + + 2 1 3 + + 1SCF GRADIENTS PM3 SYMMETRY + InCl3 HEAT OF FORMATION (PM3) = -72.782 I.P.=10.836 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) + Cl 0.0000000 0 27.000000 0 0.000000 0 0 0 0 -0.0100 + In 2.2812226 1 0.000000 0 0.000000 0 1 0 0 0.0301 + Cl 2.2812226 0 120.000568 1 0.000000 0 2 1 0 -0.0100 + Cl 2.2812226 0 120.000568 0 179.999620 1 2 1 3 -0.0100 + + 2 1 3 4 + 3 2 4 + + 1SCF GRADIENTS PRECISE + SNF HEAT OF FORMATION (MNDO)= -20.423, I.P.= 7.06 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + Sn 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4676 + F 1.8630613 1 0.000000 0 0.000000 0 1 0 0 -0.4676 + + 1SCF PM3 GRADIENTS PRECISE + SNF HEAT OF FORMATION (PM3)= -17.474, I.P.= 7.28 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + Sn 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.3758 + F 1.9277109 1 0.000000 0 0.000000 0 1 0 0 -0.3758 + + 1SCF GRADIENTS PM3 SYMMETRY + SbCl3 HEAT OF FORMATION (PM3) = -72.438 I.P.=11.006 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) + Cl 0.0000000 0 27.000000 0 0.000000 0 0 0 0 -0.2999 + Sb 2.3202383 1 0.000000 0 0.000000 0 1 0 0 0.8998 + Cl 2.3202383 0 97.025723 1 0.000000 0 2 1 0 -0.2999 + Cl 2.3202383 0 97.025723 0 -98.004356 1 2 1 3 -0.2999 + + 2 1 3 4 + 3 2 4 + + 1SCF GRADIENTS PM3 SYMMETRY + TeH2 HEAT OF FORMATION (PM3) = 23.766 I.P.=8.804 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) + H 0.0000000 0 15.000000 0 0.000000 0 0 0 0 -0.0634 + Te 1.6752840 1 0.000000 0 0.000000 0 1 0 0 0.1268 + H 1.6752840 0 88.308549 1 180.000000 0 2 1 0 -0.0634 + + 2 1 3 + + 1SCF GRADIENTS PRECISE + ICL HEAT OF FORMATION (MNDO)= -6.700, I.P.=11.58 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + I 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.2147 + Cl 2.2623801 1 0.000000 0 0.000000 0 1 0 0 -0.2147 + + AM1 PRECISE GRADIENTS 1SCF + ICL HEAT OF FORMATION (AM1) = -4.600, I.P.=11.08 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) + I 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1738 + Cl 2.2184513 1 0.000000 0 0.000000 0 1 0 0 -0.1738 + + PM3 PRECISE 1SCF GRADIENTS + ICL HEAT OF FORMATION (PM3) = 10.779, I.P.=9.74 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 5.00]) + I 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0116 + Cl 2.1916378 1 0.000000 0 0.000000 0 1 0 0 -0.0116 + + 1SCF GRADIENTS + HgCl2 HEAT OF FORMATION (MND0)= -36.932 I.P.=12.599 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) + Cl 0.0000000 0 12.000000 0 0.000000 0 0 0 0 -0.3154 + Hg 2.2674477 1 0.000000 0 0.000000 0 1 0 0 0.6307 + Cl 2.2674477 1 179.998898 1 180.000000 0 2 1 0 -0.3154 + + 1SCF GRADIENTS AM1 + HgCl2 HEAT OF FORMATION (AM1)= -44.833 I.P.=11.929 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) + Cl 0.0000000 0 12.000000 0 0.000000 0 0 0 0 -0.3226 + Hg 2.2388527 1 0.000000 0 0.000000 0 1 0 0 0.6452 + Cl 2.2388527 1 179.997918 1 180.000000 0 2 1 0 -0.3226 + + 1SCF GRADIENTS PM3 + HgCl2 HEAT OF FORMATION (PM3) = -32.655 I.P.=10.775 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) + Cl 0.0000000 0 12.000000 0 0.000000 0 0 0 0 -0.3439 + Hg 2.2446750 1 0.000000 0 0.000000 0 1 0 0 0.6878 + Cl 2.2446761 1 179.990824 1 0.000000 0 2 1 0 -0.3439 + + PRECISE 1SCF GRADIENTS + PBF HEAT OF FORMATION (MNDO)= -22.575, I.P.= 7.45 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + Pb 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4818 + F 1.9952996 1 0.000000 0 0.000000 0 1 0 0 -0.4818 + + PRECISE PM3 1SCF GRADIENTS + PBF HEAT OF FORMATION (PM3)= -20.958, I.P.= 7.36 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + Pb 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.3959 + F 2.0276037 1 0.000000 0 0.000000 0 1 0 0 -0.3959 + + 1SCF GRADIENTS PM3 SYMMETRY + BiCl3 HEAT OF FORMATION (PM3) =-42.615 I.P.=10.551 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) + Cl 0.0000000 0 12.000000 0 0.000000 0 0 0 0 -0.3177 + Bi 2.4194239 1 0.000000 0 0.000000 0 1 0 0 0.9530 + Cl 2.4194239 0 99.935484 1 0.000000 0 2 1 0 -0.3177 + Cl 2.4194239 0 99.935484 0 -102.035208 1 2 1 3 -0.3177 + + 2 1 3 4 + 3 2 4 diff -cdN ../src.old//esp.f.orig ./esp.f.orig *** ../src.old//esp.f.orig Tue Jan 26 01:11:52 1993 --- ./esp.f.orig *************** *** 1,1912 **** - SUBROUTINE ESP - IMPLICIT DOUBLE PRECISION (A-H,O-Z) - INCLUDE 'SIZES' - C*********************************************************************** - C - C THIS IS A DRIVER ROUTINE FOR ELECTROSTATIC POTENTIAL GENERATION - C WRITTEN BY K.M.MERZ FEB. 1989 AT UCSF - C - C*********************************************************************** - COMMON /KEYWRD/ KEYWRD - CHARACTER*241 KEYWRD - C - C SET STANDARD PARAMETERS FOR THE SURFACE GENERATION - C - IF(INDEX(KEYWRD,'SCALE=') .NE. 0)THEN - SCALE = READA(KEYWRD,INDEX(KEYWRD,'SCALE=')) - ELSE - SCALE = 1.4D0 - ENDIF - C - IF(INDEX(KEYWRD,'DEN=') .NE. 0)THEN - DEN = READA(KEYWRD,INDEX(KEYWRD,'DEN=')) - ELSE - DEN = 1.0D0 - ENDIF - C - IF(INDEX(KEYWRD,'SCINCR=') .NE. 0)THEN - SCINCR = READA(KEYWRD,INDEX(KEYWRD,'SCINCR=')) - ELSE - SCINCR = 0.20D0 - ENDIF - C - IF(INDEX(KEYWRD,'NSURF=') .NE. 0)THEN - N = READA(KEYWRD,INDEX(KEYWRD,'NSURF=')) - ELSE - N = 4 - ENDIF - C - TIME1=SECOND() - C - C NOW CALCULATE THE SURFACE POINTS - C - IF(INDEX(KEYWRD,'WILLIAMS') .NE. 0) THEN - CALL PDGRID - ELSE - DO 10 I = 1,N - CALL SURFAC(SCALE,DEN,I) - SCALE = SCALE + SCINCR - 10 CONTINUE - ENDIF - C - C NEXT CALCULATE THE ESP AT THE POINTS CALCULATED BY SURFAC - C - CALL POTCAL - C - C END OF CALCULATION - C - TIME1=SECOND()-TIME1 - WRITE(6,20) 'TIME TO CALCULATE ESP:',TIME1,' SECONDS' - 20 FORMAT(/9X,A,F8.2,A) - RETURN - END - SUBROUTINE PDGRID - C - C ROUTINE TO CALCULATE WILLIAMS SURFACE - C - IMPLICIT DOUBLE PRECISION (A-H,O-Z) - INCLUDE 'SIZES' - DIMENSION IZ(100),XYZ(3,100),VDERW(53),DIST(100) - DIMENSION XMIN(3),XMAX(3),COORD(3,NUMATM) - COMMON /GEOM/ GEO(3,NUMATM) - COMMON /GEOKST/ NATOMS,LABELS(NUMATM), NABC(3*NUMATM) - C - COMMON /ABC/ CO(3,NUMATM),IAN(NUMATM),NATOM - COMMON /WORK1/ POTPT(3,MESP), WORK1D(4*MESP) - COMMON /POTESP/ XC,YC,ZC,ESPNUC,ESPELE,NESP - C - DATA VDERW/53*0.0D0/ - VDERW(1)=2.4D0 - VDERW(5)=3.0D0 - VDERW(6)=2.9D0 - VDERW(7)=2.7D0 - VDERW(8)=2.6D0 - VDERW(9)=2.55D0 - VDERW(15)=3.1D0 - VDERW(16)=3.05D0 - VDERW(17)=3.0D0 - VDERW(35)=3.15D0 - VDERW(53)=3.35D0 - SHELL=1.2D0 - NESP=0 - GRID=0.8D0 - CLOSER=0.D0 - C CHECK IF VDERW IS DEFINED FOR ALL ATOMS - C - C CONVERT INTERNAL TO CARTESIAN COORDINATES - C - CALL GMETRY(GEO,COORD) - C - C STRIP COORDINATES AND ATOM LABEL FOR DUMMIES (I.E. 99) - C - ICNTR = 0 - DO 20 I=1,NATOMS - DO 10 J=1,3 - 10 CO(J,I) = COORD(J,I) - IF(LABELS(I) .EQ. 99) GOTO 20 - ICNTR = ICNTR + 1 - IAN(ICNTR) = LABELS(I) - 20 CONTINUE - NATOM=ICNTR - C - DO 30 I=1,NATOM - J=IAN(I) - IF (VDERW(J).EQ.0.0D0) GO TO 40 - 30 CONTINUE - GO TO 50 - 40 CONTINUE - WRITE(6,*) 'VAN DER WAALS'' RADIUS NOT DEFINED FOR ATOM',I - WRITE(6,*) 'IN WILLIAMS SURFACE ROUTINE PDGRID!' - STOP - C NOW CREATE LIMITS FOR A BOX - 50 DO 100 IX = 1,3 - XMIN(IX)= 100000.0D0 - XMAX(IX)=-100000.0D0 - DO 90 IA = 1,NATOM - IF (CO(IX,IA)-XMIN(IX))60,70,70 - 60 XMIN(IX)=CO(IX,IA) - 70 IF (CO(IX,IA)-XMAX(IX))90,90,80 - 80 XMAX(IX)=CO(IX,IA) - 90 CONTINUE - 100 CONTINUE - C ADD (OR SUBTRACT) THE MAXIMUM VDERW PLUS SHELL - VDMAX=0.0D0 - DO 110 I=1,53 - IF (VDERW(I).GT.VDMAX) VDMAX=VDERW(I) - 110 CONTINUE - DO 120 I=1,3 - XMIN(I)=XMIN(I)-VDMAX-SHELL - 120 XMAX(I)=XMAX(I)+VDMAX+SHELL - C STEP GRID BACK FROM ZERO TO FIND STARTING POINTS - XSTART=0.0D0 - 130 XSTART=XSTART-GRID - IF (XSTART.GT.XMIN(1)) GO TO 130 - YSTART=0.0D0 - 140 YSTART=YSTART-GRID - IF (YSTART.GT.XMIN(2)) GO TO 140 - ZSTART=0.0D0 - 150 ZSTART=ZSTART-GRID - IF (ZSTART.GT.XMIN(3)) GO TO 150 - NPNT=0 - ZGRID=ZSTART - 160 YGRID=YSTART - 170 XGRID=XSTART - 180 DO 190 L=1,NATOM - JZ=IAN(L) - DIST(L)=SQRT((CO(1,L)-XGRID)**2+(CO(2,L)-YGRID)**2+ - 1 (CO(3,L)-ZGRID)**2) - C REJECT GRID POINT IF ANY ATOM IS TOO CLOSE - IF(DIST(L).LT.(VDERW(JZ)-CLOSER)) GO TO 220 - 190 CONTINUE - C BUT AT LEAST ONE ATOM MUST BE CLOSE ENOUGH - DO 200 L=1,NATOM - JZ=IAN(L) - IF(DIST(L).GT.(VDERW(JZ)+SHELL)) GO TO 200 - GO TO 210 - 200 CONTINUE - GO TO 220 - 210 NPNT=NPNT+1 - NESP=NESP+1 - POTPT(1,NESP)=XGRID - POTPT(2,NESP)=YGRID - POTPT(3,NESP)=ZGRID - 220 XGRID=XGRID+GRID - IF (XGRID.LE.XMAX(1)) GO TO 180 - YGRID=YGRID+GRID - IF (YGRID.LE.XMAX(2)) GO TO 170 - ZGRID=ZGRID+GRID - IF (ZGRID.LE.XMAX(3)) GO TO 160 - RETURN - END - C*********************************************************************** - SUBROUTINE SURFAC(SCALE,DENS,IPT) - IMPLICIT DOUBLE PRECISION (A-H,O-Z) - INCLUDE 'SIZES' - C*********************************************************************** - C - C THIS SUBROUTINE CALCULATES THE MOLECULAR SURFACE OF A MOLECULE - C GIVEN THE COORDINATES OF ITS ATOMS. VAN DER WAALS' RADII FOR - C THE ATOMS AND THE PROBE RADIUS MUST ALSO BE SPECIFIED. - C - C ON INPUT SCALE = INITIAL VAN DER WAALS' SCALE FACTOR - C DENS = DENSITY OF POINTS PER UNIT AREA - C - C THIS SUBROUTINE WAS LIFTED FROM MICHAEL CONNOLLY'S SURFACE - C PROGRAM FOR UCSF GRAPHICS SYSTEM BY U.CHANDRA SINGH AND - C P.A.KOLLMAN AND MODIFIED FOR USE IN QUEST. K.M.MERZ - C ADAPTED AND CLEANED UP THIS PROGRAM FOR USE IN AMPAC/MOPAC - C IN FEB. 1989 AT UCSF. - C - C*********************************************************************** - COMMON /GEOM/ GEO(3,NUMATM) - COMMON /GEOKST/ NATOMS,LABELS(NUMATM), - 1 NA(NUMATM),NB(NUMATM),NC(NUMATM) - COMMON /KEYWRD/ KEYWRD - C - COMMON /ABC/ CO(3,NUMATM),IAN(NUMATM),NATOM - COMMON /WORK1/ POTPT(3,MESP), PAD1(2*MESP), RAD(MESP), - 1IAS(MESP) - COMMON /POTESP/ XC,YC,ZC,ESPNUC,ESPELE,NESP - C - CHARACTER*241 KEYWRD - C - C CARTESIAN COORDINATE AND ATOM LABELS - C - DIMENSION COORD(3,NUMATM),VANDER(100) - DIMENSION CON(3,1000),ROT(3,3) - C - C NEIGHBOR ARRAYS - C - C THIS SAME DIMENSION FOR THE MAXIMUM NUMBER OF NEIGHBORS - C IS USED TO DIMENSION ARRAYS IN THE LOGICAL FUNCTION COLLID - C - DIMENSION INBR(200),CNBR(3,200),RNBR(200) - LOGICAL SNBR(200),MNBR(200) - C - C ARRAYS FOR ALL ATOMS - C - C IATOM, JATOM AND KATOM COORDINATES - C - DIMENSION CI(3), IELDAT(56), TEMP0(3) - C - C GEOMETRIC CONSTRUCTION VECTORS - C - DIMENSION CW(3,2) - C - C LOGICAL VARIABLES - C - LOGICAL SI - C - C LOGICAL FUNCTIONS - C - LOGICAL COLLID - C - C DATA FOR VANDER VALL RADII - C - CHARACTER MARKER*3, MARKSS*3, MYNAM*3, IELDAT*4, NAMATM*4 - DATA VANDER/1.20D0,1.20D0,1.37D0,1.45D0,1.45D0,1.50D0,1.50D0, - 1 1.40D0,1.35D0,1.30D0,1.57D0,1.36D0,1.24D0,1.17D0, - 2 1.80D0,1.75D0,1.70D0,17*0.0D0,2.3D0,65*0.0D0/ - DATA MARKER/'A '/,MARKSS/'SS0'/,MYNAM/'UC '/ - C - DATA IELDAT/' BQ',' H ',' HE',' LI',' BE',' B ', - 1 ' C ',' N ',' O ',' F ',' NE',' NA', - 2 ' MG',' AL',' SI',' P ',' S ',' CL', - 3 ' AR',' K ',' CA',' SC',' TI',' V ', - 4 ' CR',' MN',' FE',' CO',' NI',' CU', - 5 ' ZN',' GA',' GE',' AS',' SE',' BR', - 6 ' KR',' RB',' SR',' Y',' ZR',' NB', - 7 ' MO',' TC',' RU',' RH',' PD',' AG', - 8 ' CD',' IN',' SN',' SB',' TE',' I', - 9 ' X',' CS'/ - PI=4.D0*ATAN(1.D0) - C INSERT VAN DER WAAL RADII FOR ZINC - VANDER(30)=1.00D0 - C - C CONVERT INTERNAL TO CARTESIAN COORDINATES - C - CALL GMETRY(GEO,COORD) - C - C STRIP COORDINATES AND ATOM LABEL FOR DUMMIES (I.E. 99) - C - ICNTR = 0 - DO 20 I=1,NATOMS - DO 10 J=1,3 - 10 CO(J,I) = COORD(J,I) - IF(LABELS(I) .EQ. 99) GOTO 20 - ICNTR = ICNTR + 1 - IAN(ICNTR) = LABELS(I) - 20 CONTINUE - C - C ONLY VAN DER WAALS' TYPE SURFACE IS GENERATED - C - IOP = 1 - RW =0.0D0 - NATOM = ICNTR - DEN = DENS - DO 30 I=1,NATOM - IPOINT = IAN(I) - RAD(I) = VANDER(IPOINT)*SCALE - IF (RAD(I) .LT. 0.01D0) THEN - WRITE(6,'(T2,''VAN DER WAALS'''' RADIUS FOR ATOM '',I3, - 1 '' IS ZERO, SUPPLY A VALUE IN SUBROUTINE SURFAC)'' - 2 )') - ENDIF - IAS(I) = 2 - 30 CONTINUE - C - C BIG LOOP FOR EACH ATOM - C - DO 110 IATOM = 1, NATOM - IF (IAS(IATOM) .EQ. 0) GO TO 110 - C - C TRANSFER VALUES FROM LARGE ARRAYS TO IATOM