SUBROUTINE WRTKEY(KEYWRD) IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' CHARACTER*241 KEYWRD, ALLKEY *********************************************************************** * * WRTKEY CHECKS ALL KEY-WORDS AND PRINTS THOSE IT RECOGNIZES. IF IT * FINDS A WORD IT DOES NOT RECOGNIZE THE PROGRAM WILL BE STOPPED. * *********************************************************************** COMMON /TIMDMP/ TLEFT, TDUMP LOGICAL UHF, TRIP, BIRAD, EXCI, CI, MYWORD LOGICAL AM1, MNDO, MINDO3, PM3 CHARACTER CH*1, CHRONO*7 SAVE AM1, MNDO, MINDO3 DATA AM1, MNDO, MINDO3, PM3 /4*.FALSE./ ALLKEY=KEYWRD C DUMMY IF STATEMENT TO REMOVE AMPERSAND AND PLUS SIGNS, IF PRESENT IF(MYWORD(ALLKEY(160:),' SETUP'))I=1 IF(MYWORD(ALLKEY,'&'))I=2 IF(MYWORD(ALLKEY,' +'))I=3 IF(MYWORD(ALLKEY,'AUTHOR')) THEN WRITE(6,'(10X,'' MOPAC - A GENERAL MOLECULAR ORBITAL PACKAGE'', 1/ ,10X,'' ORIGINAL VERSION WRITTEN IN 1983'')') WRITE(6,'(10X,'' BY JAMES J. P. STEWART AT THE'',/ 1 ,10X,'' UNIVERSITY OF TEXAS AT AUSTIN'',/ 2 ,10X,'' AUSTIN, TEXAS, 78712'')') ENDIF IF (MYWORD(ALLKEY,'VECT') ) WRITE(6,210) IF (MYWORD(ALLKEY,' EXTE') ) THEN I=INDEX(KEYWRD,' EXTE') J=INDEX(KEYWRD(I:),'=')+I I=INDEX(KEYWRD(J:),' ')+J-1 WRITE(6,220)KEYWRD(J:I) ENDIF MAXGEO=0 IF (MYWORD(ALLKEY,' DENS') ) WRITE(6,230) IF (MYWORD(ALLKEY,'SPIN') ) WRITE(6,240) IF (MYWORD(ALLKEY,' DEPVAR') ) 1WRITE(6,250)READA(KEYWRD,INDEX(KEYWRD,'DEPVAR')) IF (MYWORD(ALLKEY,' DEP ') )WRITE(6,260) IF (MYWORD(ALLKEY,'VELO') )WRITE(6,270) IF (MYWORD(ALLKEY,'TIMES') )WRITE(6,280) IF (MYWORD(ALLKEY,'PARASOK') ) WRITE(6,290) IF (MYWORD(ALLKEY,'NODIIS') ) WRITE(6,300) IF (MYWORD(ALLKEY,'BONDS') ) WRITE(6,310) IF (MYWORD(ALLKEY,'GEO-OK') ) WRITE(6,320) IF (MYWORD(ALLKEY,'FOCK') ) WRITE(6,330) IF (MYWORD(ALLKEY,'LARGE') ) WRITE(6,340) IF (MYWORD(ALLKEY,' K=') ) WRITE(6,350) IF (MYWORD(ALLKEY,'NOLOG') ) WRITE(6,360) IF (MYWORD(ALLKEY,'AIGIN') ) WRITE(6,370) IF (MYWORD(ALLKEY,'AIGOUT') ) WRITE(6,380) IF (MYWORD(ALLKEY,'AIDER') ) WRITE(6,390) IF (MYWORD(ALLKEY,' S1978') ) WRITE(6,400) IF (MYWORD(ALLKEY,' SI1978') ) WRITE(6,410) IF (MYWORD(ALLKEY,' GRAP') ) WRITE(6,420) IF (MYWORD(ALLKEY,'NOANCI') ) WRITE(6,440) IF (MYWORD(ALLKEY,'1ELEC') ) WRITE(6,430) IF (MYWORD(ALLKEY(:162),' SETUP') ) WRITE(6,470) IF (MYWORD(ALLKEY,' NOMM') ) WRITE(6,460) IF (MYWORD(ALLKEY,' MMOK') ) WRITE(6,480) IF (MYWORD(ALLKEY,'INTERP') ) WRITE(6,490) IF (MYWORD(ALLKEY,' ESR') ) WRITE(6,450) IF (MYWORD(ALLKEY,'DFP') ) WRITE(6,500) IF (MYWORD(ALLKEY,'ANALYT') ) WRITE(6,510) IF (MYWORD(ALLKEY,' MECI') ) WRITE(6,520) IF (MYWORD(ALLKEY,'LOCAL') ) WRITE(6,560) IF (MYWORD(ALLKEY,'MULLIK') ) WRITE(6,570) IF (MYWORD(ALLKEY,' XYZ') ) WRITE(6,580) IF (MYWORD(ALLKEY,' PI') ) WRITE(6,590) IF (MYWORD(ALLKEY,'ECHO') ) WRITE(6,600) IF (MYWORD(ALLKEY, 'SING') ) WRITE(6,910) IF (MYWORD(ALLKEY, 'DOUB') ) WRITE(6,920) IF (MYWORD(ALLKEY, 'QUAR') ) WRITE(6,940) IF (MYWORD(ALLKEY, 'QUIN') ) WRITE(6,950) IF (MYWORD(ALLKEY, 'SEXT') ) WRITE(6,960) IF (MYWORD(ALLKEY,'H-PRIO') ) WRITE(6,610) IF (MYWORD(ALLKEY,'X-PRIO') ) WRITE(6,620) IF (MYWORD(ALLKEY,'T-PRIO') ) WRITE(6,630) IF (MYWORD(ALLKEY,'COMPFG') ) WRITE(6,650) IF (MYWORD(ALLKEY,'POLAR') ) WRITE(6,640) IF (MYWORD(ALLKEY,'DEBUG ') ) WRITE(6,660) IF (MYWORD(ALLKEY,'RESTART') ) WRITE(6,670) C C KEYWORDS ADDED FOR ESP MOPAC C IF (MYWORD(ALLKEY,'ESP ') ) WRITE(6,680) IF (MYWORD(ALLKEY,'NSURF') ) WRITE(6,690) IF (MYWORD(ALLKEY,'SCALE') ) WRITE(6,700) IF (MYWORD(ALLKEY,'SCINCR') ) WRITE(6,710) IF (MYWORD(ALLKEY,'SLOPE') ) WRITE(6,720) IF (MYWORD(ALLKEY,'DIPOLE') ) WRITE(6,730) IF (MYWORD(ALLKEY,'DIPX') ) WRITE(6,740) IF (MYWORD(ALLKEY,'DIPY') ) WRITE(6,750) IF (MYWORD(ALLKEY,'DIPZ') ) WRITE(6,760) IF (MYWORD(ALLKEY,'CONNOLLY') ) WRITE(6,770) IF (MYWORD(ALLKEY,'ESPRST') ) WRITE(6,780) IF (MYWORD(ALLKEY,' POTWRT') ) WRITE(6,790) IF (MYWORD(ALLKEY,'WILLIAMS') ) WRITE(6,800) IF (MYWORD(ALLKEY,'SYMAVG') ) WRITE(6,810) IF (MYWORD(ALLKEY,'STO3G') ) WRITE(6,820) IF (MYWORD(ALLKEY,'IUPD')) THEN II=NINT(READA(KEYWRD,INDEX(KEYWRD,'IUPD='))) IF (II.EQ.0) WRITE(6,90) IF (II.EQ.1) WRITE(6,100) IF (II.EQ.2) WRITE(6,110) ENDIF IF (MYWORD(ALLKEY,'HESS')) THEN II=NINT(READA(KEYWRD,INDEX(KEYWRD,'HESS='))) IF (II.EQ.0) WRITE(6,120) IF (II.EQ.1) WRITE(6,130) IF (II.EQ.2) WRITE(6,140) IF (II.EQ.3) WRITE(6,150) ENDIF IF (MYWORD(ALLKEY,' MODE')) WRITE(6,160) 1 NINT(READA(KEYWRD,INDEX(KEYWRD,'MODE='))) IF (MYWORD(ALLKEY,' RECALC')) WRITE(6,170) 1 NINT(READA(KEYWRD,INDEX(KEYWRD,'RECALC'))) IF (MYWORD(ALLKEY,' DMAX')) WRITE(6,180) 1 READA(KEYWRD,INDEX(KEYWRD,'DMAX=')) IF (MYWORD(ALLKEY,' MS=')) WRITE(6,190) 1 NINT(READA(KEYWRD,INDEX(KEYWRD,' MS='))) IF (MYWORD(ALLKEY,' PRNT')) WRITE(6,200) IF (MYWORD(ALLKEY,'IRC=') ) THEN MAXGEO=1 WRITE(6,830)NINT(READA(KEYWRD,INDEX(KEYWRD,'IRC='))) ELSEIF (MYWORD(ALLKEY,'IRC') ) THEN MAXGEO=1 WRITE(6,840) ENDIF IF (MYWORD(ALLKEY,'CHARGE') ) 1 WRITE(6,850)NINT(READA(KEYWRD,INDEX(KEYWRD,'CHARGE'))) IF (MYWORD(ALLKEY,'GRAD') ) WRITE(6,860) UHF=(MYWORD(ALLKEY,'UHF') ) IF(UHF)WRITE(6,870) BIRAD=(MYWORD(ALLKEY,'BIRAD') ) IF(BIRAD)WRITE(6,890) EXCI=(MYWORD(ALLKEY,'EXCITED') ) IF(EXCI) WRITE(6,900) TRIP=(MYWORD(ALLKEY,'TRIP') ) IF(TRIP)WRITE(6,930) IF (MYWORD(ALLKEY,'SYM') ) WRITE(6,970) IF(MYWORD(ALLKEY,'OPEN('))THEN I=INDEX(KEYWRD,'OPEN(') IELEC=READA(KEYWRD,I) ILEVEL=READA(KEYWRD,I+7) WRITE(6,990)IELEC,ILEVEL ENDIF IF(MYWORD(ALLKEY,'MICROS')) 1WRITE(6,980)INT(READA(KEYWRD,INDEX(KEYWRD,'MICROS'))) IF(MYWORD(ALLKEY,'DRC='))THEN MAXGEO=1 WRITE(6,540)READA(KEYWRD,INDEX(KEYWRD,'DRC=')) ELSEIF (MYWORD(ALLKEY,' DRC') ) THEN MAXGEO=1 WRITE(6,530) ENDIF IF(MYWORD(ALLKEY,'KINE')) 1WRITE(6,550)READA(KEYWRD,INDEX(KEYWRD,'KINE')) CHRONO='SECONDS' TLEFT=1 IF(MYWORD(ALLKEY,' T=')) THEN I=INDEX(KEYWRD,' T=') TIME=READA(KEYWRD,I) DO 10 J=I+3,241 IF( J.EQ.241.OR.KEYWRD(J+1:J+1).EQ.' ') THEN CH=KEYWRD(J:J) IF( CH .EQ. 'M') CHRONO='MINUTES' IF( CH .EQ. 'M') TLEFT=60 IF( CH .EQ. 'H') CHRONO='HOURS' IF( CH .EQ. 'H') TLEFT=3600 IF( CH .EQ. 'D') CHRONO='DAYS' IF( CH .EQ. 'D') TLEFT=86400 GOTO 20 ENDIF 10 CONTINUE 20 CONTINUE IF(TIME.LT.99999.9D0)THEN WRITE(6,1000)TIME,CHRONO ELSE WRITE(6,1010)TIME,CHRONO ENDIF TLEFT=TLEFT*TIME ELSE WRITE(6,1000)MAXTIM*1.D0,CHRONO TLEFT=MAXTIM ENDIF TDUMP=1 CHRONO='SECONDS' IF(MYWORD(ALLKEY,' DUMP')) THEN I=INDEX(KEYWRD,' DUMP') TIME=READA(KEYWRD,I) DO 30 J=I+6,241 IF( J.EQ.241.OR.KEYWRD(J+1:J+1).EQ.' ') THEN CH=KEYWRD(J:J) IF( CH .EQ. 'M') CHRONO='MINUTES' IF( CH .EQ. 'M') TDUMP=60.D0 IF( CH .EQ. 'H') CHRONO='HOURS' IF( CH .EQ. 'H') TDUMP=3600.D0 IF( CH .EQ. 'D') CHRONO='DAYS' IF( CH .EQ. 'D') TDUMP=86400.D0 GOTO 40 ENDIF 30 CONTINUE 40 CONTINUE IF(TIME.LT.99999.9D0)THEN WRITE(6,1020)TIME,CHRONO ELSE WRITE(6,1030)TIME,CHRONO ENDIF TDUMP=TDUMP*TIME ELSE WRITE(6,1020)MAXDMP*1.D0,CHRONO TDUMP=MAXDMP ENDIF IF (MYWORD(ALLKEY,'1SCF') ) THEN WRITE(6,1040) IF(INDEX(KEYWRD,'RESTART').EQ.0)MAXGEO=MAXGEO+1 ENDIF CI=MYWORD(ALLKEY,'C.I.') IF (CI) THEN J=INDEX(KEYWRD,'C.I.=(') IF(J.NE.0)THEN WRITE(6,1060)INT(READA(KEYWRD,INDEX(KEYWRD,'C.I.=(')+7)), 1 INT(READA(KEYWRD,INDEX(KEYWRD,'C.I.=(')+5)) ELSE WRITE(6,1050)INT(READA(KEYWRD,INDEX(KEYWRD,'C.I.')+5)) ENDIF ENDIF IF (MYWORD(ALLKEY,' FORCE') ) THEN WRITE(6,1070) MAXGEO=MAXGEO+1 ENDIF IF (MYWORD(ALLKEY,' EF')) THEN WRITE(6,70) MAXGEO=MAXGEO+1 ENDIF IF (MYWORD(ALLKEY,' TS')) THEN WRITE(6,80) MAXGEO=MAXGEO+1 ENDIF METHOD=0 IF (MYWORD(ALLKEY,'MINDO') ) THEN WRITE(6,1080) MINDO3=.TRUE. METHOD=1 ENDIF IF (MYWORD(ALLKEY,'AM1') ) THEN WRITE(6,1090) AM1=.TRUE. METHOD=METHOD+1 ENDIF IF (MYWORD(ALLKEY,'PM3') ) THEN WRITE(6,1100) PM3=.TRUE. METHOD=METHOD+1 ENDIF IF (MYWORD(ALLKEY,'MNDO') ) THEN MNDO=.TRUE. METHOD=METHOD+1 ENDIF IF (MYWORD(ALLKEY,'OLDGEO') ) WRITE(6,1120) IF (MYWORD(ALLKEY,'PREC') ) WRITE(6,1110) IF (MYWORD(ALLKEY,'NOINTER') ) WRITE(6,1130) IF (MYWORD(ALLKEY,'ISOTOPE') ) WRITE(6,1140) IF (MYWORD(ALLKEY,'DENOUT') ) WRITE(6,1150) IF (MYWORD(ALLKEY,'SHIFT') ) WRITE(6,1160) 1 READA(KEYWRD,INDEX(KEYWRD,'SHIFT')) IF (MYWORD(ALLKEY,'OLDENS') ) WRITE(6,1170) IF (MYWORD(ALLKEY,'SCFCRT') ) WRITE(6,1180) 1 READA(KEYWRD,INDEX(KEYWRD,'SCFCRT')) IF (MYWORD(ALLKEY,'ENPART') ) WRITE(6,1190) IF (MYWORD(ALLKEY,'NOXYZ') ) WRITE(6,1200) IF (MYWORD(ALLKEY,'SIGMA') ) THEN WRITE(6,1210) MAXGEO=MAXGEO+1 ENDIF IF (MYWORD(ALLKEY,'NLLSQ') ) THEN WRITE(6,1220) MAXGEO=MAXGEO+1 ENDIF IF (MYWORD(ALLKEY,'ROOT') ) WRITE(6,1230) 1 NINT(READA(KEYWRD,INDEX(KEYWRD,'ROOT'))) IF (MYWORD(ALLKEY,'TRANS=') ) THEN WRITE(6,1250)NINT(READA(KEYWRD,INDEX(KEYWRD,'TRANS='))) ELSEIF (MYWORD(ALLKEY,'TRANS') ) THEN WRITE(6,1240) ENDIF IF (MYWORD(ALLKEY,'SADDLE') ) THEN WRITE(6,1260) MAXGEO=MAXGEO+1 ENDIF IF (MYWORD(ALLKEY,' LET') ) WRITE(6,1270) IF (MYWORD(ALLKEY,'COMPFG') ) WRITE(6,1280) IF (MYWORD(ALLKEY,'GNORM') ) WRITE(6,1290) 1 READA(KEYWRD,INDEX(KEYWRD,'GNORM')) IF (MYWORD(ALLKEY,'PULAY') ) WRITE(6,1300) IF (MYWORD(ALLKEY,' STEP1') )WRITE(6,1310) 1 READA(KEYWRD,INDEX(KEYWRD,'STEP1')+6) IF (MYWORD(ALLKEY,' STEP2') )WRITE(6,1320) 1 READA(KEYWRD,INDEX(KEYWRD,'STEP2')+6) IF (MYWORD(ALLKEY,' STEP') )WRITE(6,1500) 1 READA(KEYWRD,INDEX(KEYWRD,'STEP')+5) IF (MYWORD(ALLKEY,' POINT1') )THEN IP1=READA(KEYWRD,INDEX(KEYWRD,'POINT1')+7) WRITE(6,1330) IP1 ENDIF IF (MYWORD(ALLKEY,' POINT2') )THEN IP2=READA(KEYWRD,INDEX(KEYWRD,'POINT2')+7) WRITE(6,1340) IP2 ENDIF IF (MYWORD(ALLKEY,' MAX') ) WRITE(6,1350) IF (MYWORD(ALLKEY,' POINT') )THEN IP=READA(KEYWRD,INDEX(KEYWRD,'POINT')+6) WRITE(6,1510) IP ENDIF IF (MYWORD(ALLKEY,'BAR') ) WRITE(6,1360) 1 READA(KEYWRD,INDEX(KEYWRD,'BAR')) IF (MYWORD(ALLKEY,'CAMP') ) WRITE(6,1370) IF (MYWORD(ALLKEY,'KING') ) WRITE(6,1370) IF (MYWORD(ALLKEY,'EIGS') ) WRITE(6,1380) IF (MYWORD(ALLKEY,'EIGINV') ) WRITE(6,1390) IF (MYWORD(ALLKEY,'NONR') ) WRITE(6,1400) IF (MYWORD(ALLKEY,'ORIDE') ) WRITE(6,1410) IF (MYWORD(ALLKEY,'HYPERF') ) WRITE(6,1420) IF (MYWORD(ALLKEY,' PL') ) WRITE(6,1430) IF (MYWORD(ALLKEY,'FILL') ) WRITE(6,1440) 1 NINT(READA(KEYWRD,INDEX(KEYWRD,'FILL'))) IF (MYWORD(ALLKEY,'ITRY') ) WRITE(6,1470) 1 NINT(READA(KEYWRD,INDEX(KEYWRD,'ITRY'))) IF (MYWORD(ALLKEY,'0SCF') ) WRITE(6,1490) IF(UHF)THEN IF(BIRAD.OR.EXCI.OR.CI)THEN WRITE(6,'(//10X, 1'' UHF USED WITH EITHER BIRAD, EXCITED OR C.I. '')') WRITE(6,1480) GOTO 60 ENDIF ELSE IF(EXCI.AND. TRIP) THEN WRITE(6,'(//10X,'' EXCITED USED WITH TRIPLET'')') WRITE(6,1480) GOTO 60 ENDIF ENDIF IF (INDEX(KEYWRD,'T-PRIO').NE.0.AND. 1INDEX(KEYWRD,'DRC').EQ.0) THEN WRITE (6,'(//10X,''T-PRIO AND NO DRC'')') WRITE (6,1480) GOTO 60 ENDIF IF ( METHOD .GT. 1) THEN WRITE(6,'(//10X, 1'' ONLY ONE OF MINDO, MNDO, AM1 AND PM3 ALLOWED'')') WRITE (6,1480) GOTO 60 ENDIF IF (MYWORD(ALLKEY,'THERMO') )THEN WRITE(6,1450) IF(MYWORD(ALLKEY,' ROT')) THEN WRITE(6,1460)NINT(READA(KEYWRD,INDEX(KEYWRD,' ROT'))) ELSE WRITE(6,' 1 (//10X,'' YOU MUST SUPPLY THE SYMMETRY NUMBER "ROT"'')') STOP ENDIF ENDIF IF(MAXGEO.GT.1)THEN WRITE(6,'(//10X,''MORE THAN ONE GEOMETRY OPTION HAS BEEN '', 1''SPECIFIED'',/10X, 2''CONFLICT MUST BE RESOLVED BEFORE JOB WILL RUN'')') STOP ENDIF IF(INDEX(KEYWRD,'MULLIK').NE.0.AND.UHF)THEN WRITE(6,'(A)')' MULLIKEN POPULATION NOT AVAILABLE WITH UHF' STOP ENDIF IF(ALLKEY.NE.' ')THEN J=0 DO 50 I=1,240 IF(ALLKEY(I:I).NE.' '.OR.ALLKEY(I:I+1).NE.' ')THEN J=J+1 CH=ALLKEY(I:I) ALLKEY(J:J)=CH ENDIF 50 CONTINUE IF(ALLKEY(241:241).NE.' ')THEN J=J+1 CH=ALLKEY(241:241) ALLKEY(J:J)=CH ENDIF J=MAX(1,J) L=INDEX(KEYWRD,'DEBUG') IF(L.NE.0)THEN WRITE(6,'('' * DEBUG KEYWORDS USED: '',A)')ALLKEY(:J) ELSE WRITE(6,'(///10X,''UNRECOGNIZED KEY-WORDS: ('',A,'')'')') 1ALLKEY(:J) WRITE(6,'(///10X,''CALCULATION STOPPED TO AVOID WASTING TIME 1.'')') WRITE(6,'(///10X,''IF THESE ARE DEBUG KEYWORDS, ADD THE KEYW 1ORD "DEBUG"'')') STOP ENDIF ENDIF RETURN 60 WRITE(6,'(//10X,'' CALCULATION ABANDONED, SORRY!'')') STOP C *********************************************************** C *********************************************************** 70 FORMAT(' * EF - USE EF ROUTINE FOR MINIMUM SEARCH') 80 FORMAT(' * TS - USE EF ROUTINE FOR TS SEARCH') 90 FORMAT(' * IUPD= - HESSIAN WILL NOT BE UPDATED') 100 FORMAT(' * IUPD= - HESSIAN WILL BE UPDATED USING POWELL') 110 FORMAT(' * IUPD= - HESSIAN WILL BE UPDATED USING BFGS') 120 FORMAT(' * HESS= - DIAGONAL HESSIAN USED AS INITIAL GUESS') 130 FORMAT(' * HESS= - INITIAL HESSIAN WILL BE CALCULATED') 140 FORMAT(' * HESS= - INITIAL HESSIAN READ FROM DISK') 150 FORMAT(' * HESS= - INITIAL HESSIAN READ FROM INPUT') 160 FORMAT(' * MODE= - FOLLOW HESSIAN MODE',I3,' TOWARD TS') 170 FORMAT(' * RECALC= - DO',I4,' CYCLES BETWEEN HESSIAN RECALC') 180 FORMAT(' * DMAX= - TAKE MAXIMUM STEPSIZE OF',F5.3,' ANG/RAD') 190 FORMAT(' * MS= - IN MECI, MAGNETIC COMPONENT OF SPIN =',I3) 200 FORMAT(' * PRNT - EXTRA PRINTING IN EF ROUTINE') C *********************************************************** 210 FORMAT(' * VECTORS - FINAL EIGENVECTORS TO BE PRINTED') 220 FORMAT(' * EXTERNAL - USE ATOMIC PARAMETERS FROM THE FOLLOWING ' 1,'FILE',/15X,A) 230 FORMAT(' * DENSITY - FINAL DENSITY MATRIX TO BE PRINTED') 240 FORMAT(' * SPIN - FINAL UHF SPIN MATRIX TO BE PRINTED') 250 FORMAT(' * DEPVAR=N - SPECIFIED DISTANCE IS',F7.4, 1' TIMES BOND LENGTH') 260 FORMAT(' * DEP - OUTPUT FORTRAN CODE FOR BLOCK-DATA') 270 FORMAT(' * VELOCITY - INPUT STARTING VELOCITIES FOR DRC') 280 FORMAT(' * TIMES - TIMES OF VARIOUS STAGES TO BE PRINTED') 290 FORMAT(' * PARASOK - USE SOME MNDO PARAMETERS IN AN AM1 CALCULA' 1,'TION') 300 FORMAT(' * NODIIS - DO NOT USE GDIIS GEOMETRY OPTIMIZER') 310 FORMAT(' * BONDS - FINAL BOND-ORDER MATRIX TO BE PRINTED') 320 FORMAT(' * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK') 330 FORMAT(' * FOCK - LAST FOCK MATRIX TO BE PRINTED') 340 FORMAT(' * LARGE - EXPANDED OUTPUT TO BE PRINTED') 350 FORMAT(' * K= - BRILLOUIN ZONE STRUCTURE TO BE CALCULATED') 360 FORMAT(' * NOLOG - SUPPRESS LOG FILE TRAIL, WHERE POSSIBLE') 370 FORMAT(' * AIGIN - GEOMETRY MUST BE IN GAUSSIAN FORMAT') 380 FORMAT(' * AIGOUT - IN ARC FILE, INCLUDE AB-INITIO GEOMETRY') 390 FORMAT(' * AIDER - READ IN AB INITIO DERIVATIVES') 400 FORMAT(' * S1978 - 1978 SULFUR PARAMETERS TO BE USED') 410 FORMAT(' * SI1978 - 1978 SILICON PARAMETERS TO BE USED') 420 FORMAT(' * GRAPH - GENERATE FILE FOR GRAPHICS') 430 FORMAT(' * 1ELECTRON- FINAL ONE-ELECTRON MATRIX TO BE PRINTED') 440 FORMAT(' * NOANCI - DO NOT USE ANALYTICAL C.I. DERIVATIVES') 450 FORMAT(' * ESR - RHF SPIN DENSITY CALCULATION REQUESTED') 460 FORMAT(' * NOMM - DO NOT MAKE MM CORRECTION TO CONH BARRIER') 470 FORMAT(' * SETUP - EXTRA KEYWORDS TO BE READ FROM FILE SETUP') 480 FORMAT(' * MMOK - APPLY MM CORRECTION TO CONH BARRIER') 490 FORMAT(' * INTERP - PRINT DETAILS OF CAMP-KING CONVERGER') 500 FORMAT(' * DFP - USE DAVIDON FLETCHER POWELL OPTIMIZER') 510 FORMAT(' * ANALYT - USE ANALYTIC DERIVATIVES ') 520 FORMAT(' * MECI - M.E.C.I. WORKING TO BE PRINTED') 530 FORMAT(' * DRC - DYNAMIC REACTION COORDINATE CALCULATION') 540 FORMAT(' * DRC= - HALF-LIFE FOR KINETIC ENERGY LOSS =',F9.2, 1' * 10**(-15) SECONDS') 550 FORMAT(' * KINETIC= - ',F9.3,' KCAL KINETIC ENERGY ADDED TO DRC') 560 FORMAT(' * LOCALIZE - LOCALIZED ORBITALS TO BE PRINTED') 570 FORMAT(' * MULLIK - THE MULLIKEN ANALYSIS TO BE PERFORMED') 580 FORMAT(' * XYZ - CARTESIAN COORDINATE SYSTEM TO BE USED') 590 FORMAT(' * PI - BONDS MATRIX, SPLIT INTO SIGMA-PI-DELL', 1' COMPONENTS, TO BE PRINTED') 600 FORMAT(' * ECHO - ALL INPUT DATA TO BE ECHOED BEFORE RUN') 610 FORMAT(' * H-PRIOR - HEAT OF FORMATION TAKES PRIORITY IN DRC') 620 FORMAT(' * X-PRIOR - GEOMETRY CHANGES TAKE PRIORITY IN DRC') 630 FORMAT(' * T-PRIOR - TIME TAKES PRIORITY IN DRC') 640 FORMAT(' * POLAR - CALCULATE FIRST, SECOND AND THIRD-ORDER' 1,' POLARIZABILITIES') 650 FORMAT(' * COMPFG - PRINT HEAT OF FORMATION CALC''D IN COMPFG') 660 FORMAT(' * DEBUG - DEBUG OPTION TURNED ON') 670 FORMAT(' * RESTART - CALCULATION RESTARTED') C C KEYWORDS ADDED FOR ESP MOPAC C 680 FORMAT(' * ESP - ELECTROSTATIC POTENTIAL CALCULATION') 690 FORMAT(' * NSURF - NUMBER OF LAYERS') 700 FORMAT(' * SCALE - SCALING FACTOR FOR VAN DER WAALS DISTANCE') 710 FORMAT(' * SCINCR - INCREMENT BETWEEN LAYERS') 720 FORMAT(' * SLOPE - SLOPE - USED TO SCALE MNDO ESP CHARGES') 730 FORMAT(' * DIPOLE - FIT THE ESP TO THE CALCULATED DIPOLE') 740 FORMAT(' * DIPX - X COMPONENT OF DIPOLE TO BE FIT') 750 FORMAT(' * DIPY - Y COMPONENT OF DIPOLE TO BE FIT') 760 FORMAT(' * DIPZ - Z COMPONENT OF DIPOLE TO BE FIT') 770 FORMAT(' * CONNOLLY - USE CONNOLLY SURFACE') 780 FORMAT(' * ESPRST - RESTART OF ELECTRIC POTENTIAL CALCULATION') 790 FORMAT(' * POTWRT - WRITE OUT ELECTRIC POT. DATA TO FILE 21') 800 FORMAT(' * WILLIAMS - USE WILLIAMS SURFACE') 810 FORMAT(' * SYMAVG - AVERAGE SYMMETRY EQUIVALENT ESP CHARGES') 820 FORMAT(' * STO3G - DEORTHOGONALIZE ORBITALS IN STO-3G BASIS') 830 FORMAT(' * IRC=N - INTRINSIC REACTION COORDINATE',I3, 1' DEFINED') 840 FORMAT(' * IRC - INTRINSIC REACTION COORDINATE CALCULATION') 850 FORMAT(3(' *',/),' *',15X,' CHARGE ON SYSTEM =',I3,3(/,' *')) 860 FORMAT(' * GRADIENTS- ALL GRADIENTS TO BE PRINTED') 870 FORMAT(' * UHF - UNRESTRICTED HARTREE-FOCK CALCULATION') 880 FORMAT(' * SINGLET - STATE REQUIRED MUST BE A SINGLET') 890 FORMAT(' * BIRADICAL- SYSTEM HAS TWO UNPAIRED ELECTRONS') 900 FORMAT(' * EXCITED - FIRST EXCITED STATE IS TO BE OPTIMIZED') 910 FORMAT(' * SINGLET - SPIN STATE DEFINED AS A SINGLET') 920 FORMAT(' * DOUBLET - SPIN STATE DEFINED AS A DOUBLET') 930 FORMAT(' * TRIPLET - SPIN STATE DEFINED AS A TRIPLET') 940 FORMAT(' * QUARTET - SPIN STATE DEFINED AS A QUARTET') 950 FORMAT(' * QUINTET - SPIN STATE DEFINED AS A QUINTET') 960 FORMAT(' * SEXTET - SPIN STATE DEFINED AS A SEXTET') 970 FORMAT(' * SYMMETRY - SYMMETRY CONDITIONS TO BE IMPOSED') 980 FORMAT(' * MICROS=N -',I4,' MICROSTATES TO BE SUPPLIED FOR C.I.') 990 FORMAT(' * OPEN(N,N)- THERE ARE',I2,' ELECTRONS IN',I2,' LEVELS') 1000 FORMAT(' * T= - A TIME OF',F8.1,' ',A7,' REQUESTED') 1010 FORMAT(' * T= - A TIME OF',G11.3,' ',A7,' REQUESTED') 1020 FORMAT(' * DUMP=N - RESTART FILE WRITTEN EVERY',F8.1, 1' ',A7) 1030 FORMAT(' * DUMP=N - RESTART FILE WRITTEN EVERY',G11.3, 1' ',A7) 1040 FORMAT(' * 1SCF - DO 1 SCF AND THEN STOP ') 1050 FORMAT(' * C.I.=N -',I2,' M.O.S TO BE USED IN C.I.') 1060 FORMAT(' * C.I.=(N,M)-',I2,' DOUBLY FILLED LEVELS USED IN A ',/ 1, ' * C.I. INVOLVING ',I2,' M.O.''S') 1070 FORMAT(' * FORCE - FORCE CALCULATION SPECIFIED') 1080 FORMAT(' * MINDO/3 - THE MINDO/3 HAMILTONIAN TO BE USED') 1090 FORMAT(' * AM1 - THE AM1 HAMILTONIAN TO BE USED') 1100 FORMAT(' * PM3 - THE PM3 HAMILTONIAN TO BE USED') 1110 FORMAT(' * PRECISE - CRITERIA TO BE INCREASED BY 100 TIMES') 1120 FORMAT(' * OLDGEO - PREVIOUS GEOMETRY TO BE USED') 1130 FORMAT(' * NOINTER - INTERATOMIC DISTANCES NOT TO BE PRINTED') 1140 FORMAT(' * ISOTOPE - FORCE MATRIX WRITTEN TO DISK (CHAN. 9 )') 1150 FORMAT(' * DENOUT - DENSITY MATRIX OUTPUT ON CHANNEL 10') 1160 FORMAT(' * SHIFT - A DAMPING FACTOR OF',F8.2,' DEFINED') 1170 FORMAT(' * OLDENS - INITIAL DENSITY MATRIX READ OF DISK') 1180 FORMAT(' * SCFCRT - DEFAULT SCF CRITERION REPLACED BY',G12.3) 1190 FORMAT(' * ENPART - ENERGY TO BE PARTITIONED INTO COMPONENTS') 1200 FORMAT(' * NOXYZ - CARTESIAN COORDINATES NOT TO BE PRINTED') 1210 FORMAT(' * SIGMA - GEOMETRY TO BE OPTIMIZED USING SIGMA.') 1220 FORMAT(' * NLLSQ - GRADIENTS TO BE MINIMIZED USING NLLSQ.') 1230 FORMAT(' * ROOT - IN A C.I. CALCULATION, ROOT',I2, 1 ' TO BE OPTIMIZED.') 1240 FORMAT(' * TRANS - THE REACTION VIBRATION TO BE DELETED FROM', 1' THE THERMO CALCULATION') 1250 FORMAT(' * TRANS= - ',I4,' VIBRATIONS ARE TO BE DELETED FROM', 1' THE THERMO CALCULATION') 1260 FORMAT(' * SADDLE - TRANSITION STATE TO BE OPTIMIZED') 1270 FORMAT(' * LET - OVERRIDE SOME SAFETY CHECKS') 1280 FORMAT(' * COMPFG - PRINT HEAT OF FORMATION CALC''D IN COMPFG') 1290 FORMAT(' * GNORM= - EXIT WHEN GRADIENT NORM DROPS BELOW ',G8.3) 1300 FORMAT(' * PULAY - PULAY''S METHOD TO BE USED IN SCF') 1310 FORMAT(' * STEP1 - FIRST STEP-SIZE IN GRID =',F7.2) 1320 FORMAT(' * STEP2 - SECOND STEP-SIZE IN GRID =',F7.2) 1330 FORMAT(' * POINT1 - NUMBER OF ROWS IN GRID =',I3) 1340 FORMAT(' * POINT2 - NUMBER OF COLUMNS IN GRID =',I3) 1350 FORMAT(' * MAX - GRID SIZE 23*23 ') 1360 FORMAT(' * BAR= - REDUCE BAR LENGTH BY A MAX. OF',F7.2) 1370 FORMAT(' * CAMP,KING- THE CAMP-KING CONVERGER TO BE USED') 1380 FORMAT(' * EIGS - PRINT ALL EIGENVALUES IN ITER') 1390 FORMAT(' * EIGINV - USE HESSIAN EIGENVALUE REVERSION IN EF') 1400 FORMAT(' * NONR - DO NOT USE NEWTON-RAPHSON STEP IN EF') 1410 FORMAT(' * ORIDE - UNCONDITIONALLY, USE CALCULATED LAMDAS IN' 1//' EF') 1420 FORMAT(' * HYPERFINE- HYPERFINE COUPLING CONSTANTS TO BE' 1,' PRINTED') 1430 FORMAT(' * PL - MONITOR CONVERGANCE IN DENSITY MATRIX') 1440 FORMAT(' * FILL= - IN RHF CLOSED SHELL, FORCE M.O.',I3,' TO BE 1 FILLED') 1450 FORMAT(' * THERMO - THERMODYNAMIC QUANTITIES TO BE CALCULATED') 1460 FORMAT(' * ROT - SYMMETRY NUMBER OF',I3,' SPECIFIED') 1470 FORMAT(' * ITRY= - DO A MAXIMUM OF',I6,' ITERATIONS FOR SCF') 1480 FORMAT( //10X,' IMPOSSIBLE OPTION REQUESTED,') 1490 FORMAT(' * 0SCF - AFTER READING AND PRINTING DATA, STOP') 1500 FORMAT(' * STEP - STEP-SIZE IN PATH=',F7.3) 1510 FORMAT(' * POINT - NUMBER OF POINTS IN PATH=',I3) END LOGICAL FUNCTION MYWORD(KEYWRD,TESTWD) CHARACTER KEYWRD*(*), TESTWD*(*) MYWORD=.FALSE. 10 J=INDEX(KEYWRD,TESTWD) IF(J.NE.0)THEN 20 IF(KEYWRD(J:J).NE.' ')GOTO 30 J=J+1 GOTO 20 30 MYWORD=.TRUE. DO 60 K=J,241 IF(KEYWRD(K:K).EQ.'='.OR.KEYWRD(K:K).EQ.' ') THEN C C CHECK FOR ATTACHED '=' SIGN C J=K IF(KEYWRD(J:J).EQ.'=')GOTO 50 C C CHECK FOR SEPARATED '=' SIGN C DO 40 J=K+1,241 IF(KEYWRD(J:J).EQ.'=') GOTO 50 40 IF(KEYWRD(J:J).NE.' ')GOTO 10 C C THERE IS NO '=' SIGN ASSOCIATED WITH THIS KEYWORD C GOTO 10 50 KEYWRD(J:J)=' ' C C THERE MUST BE A NUMBER AFTER THE '=' SIGN, SOMEWHERE C GOTO 20 ENDIF 60 KEYWRD(K:K)=' ' ENDIF RETURN END