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SUBROUTINE ENPART(UHF,H,ALPHA,BETA,P,Q,COORD)
C----------------------------------------------------------*
C
C NEW SUB. ENPART, MODIFIED BY TSUNEO HIRANO 1986/6/3/
C
C---------------------------------------------------------*
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
PARAMETER (NATMS2 = (NUMATM*(NUMATM+1))/2)
COMMON /ELEMTS/ ELEMNT(107)
DIMENSION H(*), ALPHA(*), BETA(*), P(*), Q(*), COORD(3,*)
C--- DEFINED HERE, AND TO BE USED FOR ENPART-PRINT ONLY ---*
DIMENSION EX(NATMS2,3)
C--- END OF DIMENSION DEFINITION ----------------- BY TH --*
LOGICAL UHF, MINDO3, AM1
CHARACTER*241 KEYWRD
CHARACTER*2 ELEMNT
C***********************************************************************
C
C *** ENERGY PARTITIONING WITHIN THE UMINDO/3 AND UMNDO SCHEME
C ROUTINE WRITTEN BY S.OLIVELLA, BARCELONA NOV. 1979.
C EXTENDED TO AM1 AND PM3 BY JJPS.
C
C ON INPUT UHF = .TRUE. IF A U.H.F. CALCULATION.
C H = ONE-ELECTRON MATRIX.
C ALPHA = ALPHA ELECTRON DENSITY.
C BETA = BETA ELECTRON DENSITY.
C P = TOTAL ELECTRON DENSITY.
C Q = ATOM ELECTRON DENSITIES.
C
C NOTHING IS CHANGED ON EXIT.
C
C***********************************************************************
COMMON /ONELEC/ USS(107), UPP(107), UDD(107)
COMMON /CORE / CORE(107)
COMMON /IDEAS / FN1(107,10),FN2(107,10),FN3(107,10)
COMMON /ALPHA3/ ALP3(153)
COMMON /TWOEL3/ F03(107)
COMMON /ALPHA / ALP(107)
COMMON /TWOELE/ GSS(107),GSP(107),GPP(107),GP2(107),HSP(107)
1 ,GSD(107),GPD(107),GDD(107)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM)
1 ,NLAST(NUMATM),NORBS,NELECS,
2 NALPHA,NBETA,NCLOSE,NOPEN,NDUMY,FRACT
COMMON /WMATRX/ W(N2ELEC*2)
COMMON /KEYWRD/ KEYWRD
PARAMETER (MDUMY=MAXPAR*MAXPAR-NUMATM*3-NATMS2*4)
COMMON /SCRACH/ EA(NUMATM,2),EAT(NUMATM), E(NATMS2,4),
1XDUMY(MDUMY)
MINDO3=(INDEX(KEYWRD,'MINDO').NE.0)
C *** RECALCULATE THE DENSITY MATRICES IN THE UHF SCHEME
C
LINEAR=NORBS*(NORBS+1)/2
IF( .NOT. UHF) THEN
DO 20 I=1,LINEAR
20 BETA(I)=ALPHA(I)
ENDIF
C
C *** ONE-CENTER ENERGIES
K=0
DO 40 I=1,NUMAT
IA=NFIRST(I)
IB=NLAST(I)
NI=NAT(I)
EA(I,1)=0.0D0
DO 30 J=IA,IB
K=K+J
T=UPP(NI)
IF(J.EQ.IA) T=USS(NI)
30 EA(I,1)=EA(I,1)+P(K)*T
ISS=(IA*(IA+1))/2
EA(I,2)=0.5D0*GSS(NI)*P(ISS)*P(ISS)
1 -0.5D0*GSS(NI)*(ALPHA(ISS)*ALPHA(ISS)+BETA(ISS)*BETA(ISS))
IF(IA.EQ.IB) GO TO 40
IA1=IA+1
IA2=IA+2
IXX=IA1*IA2/2
IYY=IA2*IB/2
IZZ=(IB*(IB+1))/2
IXY=IA1+IA2*IA1/2
IXZ=IA1+IB*IA2/2
IYZ=IA2+IB*IA2/2
ISX=IA+IA1*IA/2
ISY=IA+IA2*IA1/2
ISZ=IA+IB*IA2/2
SS1=P(IXX)*P(IXX)+P(IYY)*P(IYY)+P(IZZ)*P(IZZ)
SS2=P(ISS)*(P(IXX)+P(IYY)+P(IZZ))
SS3=P(IXX)*P(IYY)+P(IXX)*P(IZZ)+P(IYY)*P(IZZ)
SS4=P(ISX)*P(ISX)+P(ISY)*P(ISY)+P(ISZ)*P(ISZ)
SS5=P(IXY)*P(IXY)+P(IXZ)*P(IXZ)+P(IYZ)*P(IYZ)
TT1=ALPHA(IXX)*ALPHA(IXX)+ALPHA(IYY)*ALPHA(IYY)
1+ALPHA(IZZ)*ALPHA(IZZ)+BETA(IXX)*BETA(IXX)
2+BETA(IYY)*BETA(IYY)+BETA(IZZ)*BETA(IZZ)
TT2=ALPHA(ISS)*(ALPHA(IXX)+ALPHA(IYY)+ALPHA(IZZ))
1 +BETA(ISS)*(BETA(IXX)+BETA(IYY)+BETA(IZZ))
TT3=ALPHA(IXX)*ALPHA(IYY)+ALPHA(IXX)*ALPHA(IZZ)
1+ALPHA(IYY)*ALPHA(IZZ)+BETA(IXX)*BETA(IYY)
2+BETA(IXX)*BETA(IZZ)+BETA(IYY)*BETA(IZZ)
TT4=ALPHA(ISX)*ALPHA(ISX)+ALPHA(ISY)*ALPHA(ISY)
1+ALPHA(ISZ)*ALPHA(ISZ)+BETA(ISX)*BETA(ISX)
2+BETA(ISY)*BETA(ISY)+BETA(ISZ)*BETA(ISZ)
TT5=ALPHA(IXY)*ALPHA(IXY)+ALPHA(IXZ)*ALPHA(IXZ)
1+ALPHA(IYZ)*ALPHA(IYZ)+BETA(IXY)*BETA(IXY)
2+BETA(IXZ)*BETA(IXZ)+BETA(IYZ)*BETA(IYZ)
EA(I,2)=EA(I,2)+0.5D0*GPP(NI)*SS1+GSP(NI)*SS2
1+GP2(NI)*SS3+HSP(NI)*SS4*2.0D0+0.5D0*(GPP(NI)-GP2(NI))*SS5*2.0D0
2 -0.5D0*GPP(NI)*TT1-GSP(NI)*TT4-GP2(NI)*TT5-
3 HSP(NI)*(TT2+TT4)-0.5D0*(GPP(NI)-GP2(NI))*(TT3+TT5)
40 CONTINUE
AM1=(INDEX(KEYWRD,'AM1')+INDEX(KEYWRD,'PM3').NE.0)
IF(MINDO3) THEN
WRITE(6,'(///,10X,''TOTAL ENERGY PARTITIONING IN MINDO/3'')')
ELSEIF( INDEX(KEYWRD,'PM3').NE.0 ) THEN
WRITE(6,'(///,10X,''TOTAL ENERGY PARTITIONING IN PM3'')')
ELSEIF( INDEX(KEYWRD,'AM1').NE.0 ) THEN
WRITE(6,'(///,10X,''TOTAL ENERGY PARTITIONING IN AM1'')')
ELSE
WRITE(6,'(///,10X,''TOTAL ENERGY PARTITIONING IN MNDO'')')
ENDIF
WRITE(6,'(/10X,''ALL ENERGIES ARE IN ELECTRON VOLTS'')')
KL=0
50 K=KL+1
KL=KL+10
KL=MIN0(KL,NUMAT)
DO 60 I=K,KL
60 EAT(I)=EA(I,1)+EA(I,2)
IF(NUMAT.GT.KL) GO TO 50
70 EAU=0.0D0
EAE=0.0D0
DO 80 I=1,NUMAT
EAU=EAU+EA(I,1)
80 EAE=EAE+EA(I,2)
TONE=EAU+EAE
C *** TWO-CENTER ENERGIES
C RESONANCE (E(N,1)) TERMS
N=1
DO 100 II=2,NUMAT
E(N,1)=0.0D0
IA=NFIRST(II)
IB=NLAST(II)
IMINUS=II-1
ONEII=1.D0
IF(NAT(II).EQ.102)ONEII=0.D0
DO 90 JJ=1,IMINUS
N=N+1
JA=NFIRST(JJ)
JB=NLAST(JJ)
ONEJJ=1.D0
IF(NAT(JJ).EQ.102)ONEJJ=0.D0
E(N,1)=0.0D0
DO 90 I=IA,IB
KA=(I*(I-1))/2
DO 90 K=JA,JB
IK=KA+K
90 E(N,1)=E(N,1)+2.0D0*P(IK)*H(IK)*ONEII*ONEJJ
100 N=N+1
C
C THE CODE THAT FOLLOWS APPLIES ONLY TO MNDO
C
IF(.NOT.MINDO3) THEN
C CORE-CORE REPULSION (E(N,2)) AND CORE-ELEC. ATTRACTION (E(N,3)).
N=1
KK=0
DO 180 II=2,NUMAT
E(N,2)=0.0D0
E(N,3)=0.0D0
IA=NFIRST(II)
IB=NLAST(II)
NI=NAT(II)
ISS=(IA*(IA+1))/2
IMINUS=II-1
DO 170 JJ=1,IMINUS
N=N+1
JA=NFIRST(JJ)
JB=NLAST(JJ)
NJ=NAT(JJ)
JSS=(JA*(JA+1))/2
KK=KK+1
G=W(KK)
R=SQRT((COORD(1,II)-COORD(1,JJ))**2+(COORD(2,II)-COORD(2,
1JJ))**2+ (COORD(3,II)-COORD(3,JJ))**2)
SCALE=1.0D0+EXP(-ALP(NI)*R)+EXP(-ALP(NJ)*R)
NT=NI+NJ
IF(NT.LT.8.OR.NT.GT.9) GO TO 110
IF(NI.EQ.7.OR.NI.EQ.8) SCALE=SCALE+(R-1.0D0)*EXP(-ALP(NI)
1*R)
IF(NJ.EQ.7.OR.NJ.EQ.8) SCALE=SCALE+(R-1.0D0)*EXP(-ALP(NJ)
1*R)
110 E(N,2)=CORE(NI)*CORE(NJ)*G*SCALE
IF( AM1 )THEN
SCALE=0.0D0
DO 120 IG=1,10
IF(ABS(FN1(NI,IG)).GT.0.D0)
1SCALE=SCALE +CORE(NI)*CORE(NJ)/R*
2FN1(NI,IG)*EXP(-FN2(NI,IG)*(R-FN3(NI,IG))**2)
IF(ABS(FN1(NJ,IG)).GT.0.D0)
1SCALE=SCALE +CORE(NI)*CORE(NJ)/R*
2FN1(NJ,IG)*EXP(-FN2(NJ,IG)*(R-FN3(NJ,IG))**2)
120 CONTINUE
E(N,2)=E(N,2)+SCALE
ENDIF
E(N,3)=-(P(ISS)*CORE(NJ)+P(JSS)*CORE(NI))*G
IF(NJ.LT.3) GO TO 140
KINC=9
JAP1=JA+1
DO 130 K=JAP1,JB
KC=(K*(K-1))/2
DO 130 L=JA,K
KL=KC+L
BB=2.0D0
IF(K.EQ.L) BB=1.0D0
KK=KK+1
130 E(N,3)=E(N,3)-P(KL)*CORE(NI)*BB*W(KK)
GO TO 150
140 KINC=0
150 IF(NI.LT.3) GO TO 170
IAP1=IA+1
DO 160 I=IAP1,IB
KA=(I*(I-1))/2
DO 160 J=IA,I
IJ=KA+J
AA=2.0D0
IF(I.EQ.J) AA=1.0D0
KK=KK+1
E(N,3)=E(N,3)-P(IJ)*CORE(NJ)*AA*W(KK)
160 KK=KK+KINC
170 CONTINUE
180 N=N+1
C COULOMB (E(N,4)) AND EXCHANGE (EX(N)) TERMS
N=1
KK=0
DO 200 II=2,NUMAT
E(N,4)=0.0D0
EX(N,1)=0.0D0
IA=NFIRST(II)
IB=NLAST(II)
IMINUS=II-1
DO 190 JJ=1,IMINUS
JA=NFIRST(JJ)
JB=NLAST(JJ)
N=N+1
E(N,4)=0.0D0
EX(N,1)=0.0D0
DO 190 I=IA,IB
KA=(I*(I-1))/2
DO 190 J=IA,I
KB=(J*(J-1))/2
IJ=KA+J
AA=2.0D0
IF(I.EQ.J) AA=1.0D0
PIJ=P(IJ)
DO 190 K=JA,JB
KC=(K*(K-1))/2
IK=KA+K
JK=KB+K
DO 190 L=JA,K
IL=KA+L
JL=KB+L
KL=KC+L
BB=2.0D0
IF(K.EQ.L) BB=1.0D0
KK=KK+1
G=W(KK)
E(N,4)=E(N,4)+AA*BB*G*PIJ*P(KL)
190 EX(N,1) = EX(N,1)
1 -0.5D0*AA*BB*G*(ALPHA(IK)*ALPHA(JL)+ALPHA(IL)*ALPHA(JK)+
2 BETA(IK)*BETA(JL)+BETA(IL)*BETA(JK))
200 N=N+1
ELSE
N=1
DO 260 I=2,NUMAT
E(N,2)=0.0D0
E(N,3)=0.0D0
E(N,4)=0.0D0
EX(N,1)=0.0D0
IA=NFIRST(I)
IB=NLAST(I)
NI=NAT(I)
IMINUS=I-1
DO 250 J=1,IMINUS
N=N+1
JA=NFIRST(J)
JB=NLAST(J)
NJ=NAT(J)
RIJ=(COORD(1,I)-COORD(1,J))**2+(COORD(2,I)-COORD(2,J))**2
1+ (COORD(3,I)-COORD(3,J))**2
GIJ=14.399D0/SQRT(RIJ+(7.1995D0/F03(NI)+7.1995D0/F03(NJ))
1**2)
PAB2=0.0D0
IJ=MAX(NI,NJ)
NBOND=(IJ*(IJ-1))/2+NI+NJ-IJ
RIJ=SQRT(RIJ)
IF(NBOND.EQ.22 .OR. NBOND .EQ. 29) GO TO 210
GO TO 220
210 SCALE=ALP3(NBOND)*EXP(-RIJ)
GO TO 230
220 SCALE=EXP(-ALP3(NBOND)*RIJ)
230 CONTINUE
E(N,2)=CORE(NI)*CORE(NJ)*GIJ+
1 ABS(CORE(NI)*CORE(NJ)*(14.399D0/RIJ-GIJ)*SCALE)
E(N,3)=(-Q(I)*CORE(NJ)-Q(J)*CORE(NI))*GIJ
E(N,4)=Q(I)*Q(J)*GIJ
DO 240 K=IA,IB
KK=(K*(K-1))/2
DO 240 L=JA,JB
LK=KK+L
240 PAB2=PAB2+ALPHA(LK)*ALPHA(LK)+BETA(LK)*BETA(LK)
250 EX(N,1) = -PAB2*GIJ
260 N=N+1
ENDIF
NUMAT1=(NUMAT*(NUMAT+1))/2
DO 270 I=1,4
270 E(NUMAT1,I)=0.0D0
DO 280 I=1,3
280 EX(NUMAT1,I)=0.0D0
C@ --------------------------*
C-----PRINT OUT ONE AND TWO CENTER ENERGIES
C
C E(I,1): RESONANCE ENERGY
C E(I,2): NUCLEAR-NUCLEAR REPULSION ENERGY
C E(I,3): ELECTRON-NUCLEAR ATTRACTION ENERGY
C E(I,4): ELECTRON-ELECTRON REPULSION ENERGY
C EX(I,1): EXCHANGE ENERGY
C EX(I,2): EXCHANGE + RESONANCE ENERGY
C# WRITE(6,'(//,'' ONE AND TWO CENTER ENERGIES (EV) '')')
C
C# WRITE(6,'(/,'' [RESONANCE TERM] (EV)'')')
C# CALL VECPRT(E,NUMAT)
C
C# WRITE(6,'(/,'' [EXCHANGE TERM] (EV)'')')
C# CALL VECPRT(EX,NUMAT)
C
C# WRITE(6,'(/,'' [RESONANCE + EXCHANGE] (EV)'')')
DO 290 N=1,NUMAT1
290 EX(N,2) =E(N,1) + EX(N,1)
C
C ADD IN MONOCENTRIC EXCHANGE AND COULOMBIC TERM
C
DO 300 I=1,NUMAT
300 EX((I*(I+1))/2,2)=EA(I,2)
C# CALL VECPRT(EX(1,2),NUMAT)
C
C# WRITE(6,'(/,'' [ELECTRON - ELECTRON REPULSION] (EV)'')')
C# CALL VECPRT(E(1,4),NUMAT)
C
C# WRITE(6,'(/,'' [ELECTRON-NUCLEAR ATTRACTION] (EV)'')')
DO 310 I=1,NUMAT
310 E((I*(I+1))/2,3)=EA(I,1)
C# CALL VECPRT(E(1,3),NUMAT)
C
C# WRITE(6,'(/,'' [NUCLEAR-NUCLEAR REPULSION] (EV)'')')
C# CALL VECPRT(E(1,2),NUMAT)
C
DO 320 N=1,NUMAT1
320 EX(N,3) =E(N,4) + E(N,3) + E(N,2)
C PRINT OUT OF TOTAL COULOMB TERM
C# WRITE(6,'(/,'' [TOTAL COULOMB TERM (E-E, E-N, AND N-N)] (EV)'')
C# CALL VECPRT(EX(1,3),NUMAT)
C PRINT OUT OF TWO-CENTER SUM(OFF-DIAGONAL) +
C ONE-CENTER SUM(DIAGONAL).
C# WRITE(6,'(/,'' [TWO-CENTER SUM (OFF-DIAGONAL), AND '',
C# 1''ONE-CENTER SUM (DIAGONAL)] (EV)'')')
C# DO 340 N=1,NUMAT1
C# 340 EX(N,3)=EX(N,3)+EX(N,2)
C# CALL VECPRT(EX(1,3),NUMAT)
WRITE(6,'(/,8(10X,A,/))')
1' ONE-CENTER TERMS',' ',
2'E-E: ELECTRON-ELECTRON REPULSION',
3'E-N: ELECTRON-NUCLEAR ATTRACTION'
WRITE(6,'(/,'' ATOM E-E E-N (E-E + E-N)'')')
DO 330 I=1,NUMAT
J=(I*(I+1))/2
WRITE(6,'(2X,A2,I3,1X,2F10.4,F10.4)')
1ELEMNT(NAT(I)),I, EX(J,2), E(J,3), EX(J,2)+E(J,3)
330 CONTINUE
WRITE(6,'(/,8(10X,A,/))')
1' TWO-CENTER TERMS',' ',
2'J: RESONANCE ENERGY E-E: ELECTRON-ELECTRON REPULSION',
3'K: EXCHANGE ENERGY E-N: ELECTRON-NUCLEAR ATTRACTION',
4' N-N: NUCLEAR-NUCLEAR REPULSION',
5'C: COULOMBIC INTERACTION = E-E + E-N + N-N',
6'EE: TOTAL OF ELECTRONIC AND NUCLEAR ENERGIES'
WRITE(6,'(/,'' ATOM J K E-'',
1''E E-N N-N C EE'')')
WRITE(6,'('' PAIR'')')
IJ=0
DO 340 I=1,NUMAT
DO 340 J=1,I
IJ=IJ+1
IF(I.NE.J) THEN
WRITE(6,'(1X,A2,I3,1X,A2,I3,1X,2F9.4,F9.4,F10.4,F9.4,F8.4
1,F9.4)')ELEMNT(NAT(I)),I,ELEMNT(NAT(J)),J, E(IJ,1), EX(IJ,1),
2E(IJ,4), E(IJ,3), E(IJ,2), EX(IJ,3), EX(IJ,2)+EX(IJ,3)
ELSE
IF(I.LT.6.OR.I.EQ.NUMAT)THEN
WRITE(6,*)
ELSE
WRITE(6,'(/,'' ATOM J K E-'',
1''E E-N N-N C EE'')')
WRITE(6,'('' PAIR'')')
ENDIF
ENDIF
340 CONTINUE
C
C ++++ TOTALS ++++
C
EABR=0.0D0
EABX=0.0D0
EABEE=0.0D0
EABEN=0.0D0
EABNN=0.0D0
DO 350 I=1,NUMAT
350 E((I*(I+1))/2,3)=0.D0
DO 360 I=1,NUMAT1
EABR=EABR+E(I,1)
EABX=EABX+EX(I,1)
EABEE=EABEE+E(I,4)
EABEN=EABEN+E(I,3)
EABNN=EABNN+E(I,2)
360 CONTINUE
EABRX=EABR+EABX
EABE=EABEE+EABEN+EABNN
TTWO=EABRX+EABE
ET=TONE+TTWO
C@ ***************************************************************
WRITE(6,370)
370 FORMAT(///,'*** SUMMARY OF ENERGY PARTITION ***')
WRITE(6,380)
380 FORMAT(1H ,'---------------------------------------')
WRITE(6,'('' ONE-CENTER TERMS'')')
WRITE(6,390) EAU
390 FORMAT(/,' ELECTRON-NUCLEAR (ONE-ELECTRON) ',F17.4,' EV')
WRITE(6,400) EAE
400 FORMAT(' ELECTRON-ELECTRON (TWO-ELECTRON) ',F17.4,' EV')
WRITE(6,410) TONE
410 FORMAT(/,' TOTAL OF ONE-CENTER TERMS ',18X,F15.4,' EV')
WRITE(6,380)
WRITE(6,'('' TWO-CENTER TERMS'')')
WRITE(6,420) EABR
420 FORMAT(/,' RESONANCE ENERGY',8X,F15.4,' EV')
WRITE(6,430) EABX
430 FORMAT(' EXCHANGE ENERGY ',8X,F15.4,' EV')
WRITE(6,440) EABRX
440 FORMAT(/,' EXCHANGE + RESONANCE ENERGY: ',F15.4,' EV')
WRITE(6,450) EABEE
450 FORMAT(/,' ELECTRON-ELECTRON REPULSION',F12.4,' EV')
WRITE(6,460) EABEN
460 FORMAT( ' ELECTRON-NUCLEAR ATTRACTION',F12.4,' EV')
WRITE(6,470) EABNN
470 FORMAT( ' NUCLEAR-NUCLEAR REPULSION ',F12.4,' EV')
WRITE(6,480) EABE
480 FORMAT(/,' TOTAL ELECTROSTATIC INTERACTION ',F15.4,' EV',/)
WRITE(6,490) TTWO
490 FORMAT(' GRAND TOTAL OF TWO-CENTER TERMS ',17X,F15.4,' EV')
WRITE(6,380)
WRITE(6,500) ET
500 FORMAT(' ETOT (EONE + ETWO) ',30X,F15.4,' EV'//)
RETURN
END
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