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SUBROUTINE ROTAT(COORD,I,J,IX,RIJ,DEL1,IDX)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
COMMON /DERIVS/ DS(16),DG(22),DR(100),TDX(3),TDY(3),TDZ(3)
COMMON /EXTRA/ G(22),TX(3),TY(3),TZ(3)
DIMENSION COORD(3,25)
XD=COORD(1,I)-COORD(1,J)
YD=COORD(2,I)-COORD(2,J)
ZD=COORD(3,I)-COORD(3,J)
RXY=SQRT(XD*XD+YD*YD)
RYZ=SQRT(YD*YD+ZD*ZD)
RZX=SQRT(ZD*ZD+XD*XD)
DO 10 IJK=1,3
TX(IJK)=0.0D0
TY(IJK)=0.0D0
TZ(IJK)=0.0D0
TDX(IJK)=0.0D0
TDY(IJK)=0.0D0
TDZ(IJK)=0.0D0
10 CONTINUE
IF(RXY.LT.1.0D-4) THEN
C MOLECULAR Z AXIS IS PARALLEL TO DIATOMIC Z AXIS
TX(3)=1.0D0
IF(ZD.LT.0.0D0) TX(3)=-1.0D0
TY(2)=1.0D0
TZ(1)=TX(3)
IF(IDX.EQ.1) RETURN
IF(IX.EQ.1) TDX(1)=1.0D0/RIJ
IF(IX.EQ.2) TDX(2)=1.0D0/RIJ
IF(IX.EQ.1) TDZ(3)=-1.0D0/RIJ
IF(IX.EQ.2) TDY(3)=-TX(3)/RIJ
ELSEIF(RYZ.LT.1.0D-4) THEN
C MOLECULAR X AXIS IS PARALLEL TO DIATOMIC Z AXIS
TX(1)=1.0D0
IF(XD.LT.0.0D0) TX(1)=-1.0D0
TY(2)=TX(1)
TZ(3)=1.0D0
IF(IDX.EQ.1) RETURN
IF(IX.EQ.2) TDX(2)=1.0D0/RIJ
IF(IX.EQ.3) TDX(3)=1.0D0/RIJ
IF(IX.EQ.2) TDY(1)=-1.0D0/RIJ
IF(IX.EQ.3) TDZ(1)=-TX(1)/RIJ
ELSEIF(RZX.LT.1.0D-4) THEN
C MOLECULAR Y AXIS IS PARALLEL TO DIATOMIC Z AXIS
TX(2)=1.0D0
IF(YD.LT.0.0D0) TX(2)=-1.0D0
TY(1)=-TX(2)
TZ(3)=1.0D0
IF(IDX.EQ.1) RETURN
IF(IX.EQ.1) TDX(1)=1.0D0/RIJ
IF(IX.EQ.3) TDX(3)=1.0D0/RIJ
IF(IX.EQ.1) TDY(2)=1.0D0/RIJ
IF(IX.EQ.3) TDZ(2)=-TX(2)/RIJ
ELSE
TX(1)=XD/RIJ
TX(2)=YD/RIJ
TX(3)=ZD/RIJ
TZ(3)=RXY/RIJ
TY(1)=-TX(2)*SIGN(+1.0D0,TX(1))/TZ(3)
TY(2)=ABS(TX(1)/TZ(3))
TY(3)=0.0D0
TZ(1)=-TX(1)*TX(3)/TZ(3)
TZ(2)=-TX(2)*TX(3)/TZ(3)
IF(IDX.EQ.1) RETURN
TERM=DEL1/(RIJ*RIJ)
IF(IX.EQ.1)THEN
TDX(1)=1.0D0/RIJ-TX(1)*TERM
TDX(2)=-TX(2)*TERM
TDX(3)=-TX(3)*TERM
TDZ(3)=TX(1)/RXY-TZ(3)*TERM
ELSEIF(IX.EQ.2) THEN
TDX(1)=-TX(1)*TERM
TDX(2)=1.0D0/RIJ-TX(2)*TERM
TDX(3)=-TX(3)*TERM
TDZ(3)=TX(2)/RXY-TZ(3)*TERM
ELSEIF(IX.EQ.3)THEN
TDX(1)=-TX(1)*TERM
TDX(2)=-TX(2)*TERM
TDX(3)=1.0D0/RIJ-TX(3)*TERM
TDZ(3)=-TZ(3)*TERM
ENDIF
TDY(1)=-TDX(2)/TZ(3)+TX(2)*TDZ(3)/TZ(3)**2
IF(TX(1).LT.0.0D0) TDY(1)=-TDY(1)
TDY(2)=TDX(1)/TZ(3)-TX(1)*TDZ(3)/TZ(3)**2
IF(TX(1).LT.0.0D0) TDY(2)=-TDY(2)
TDY(3)=0.0D0
TDZ(1)=-TX(3)*TDX(1)/TZ(3)-TX(1)*TDX(3)/TZ(3)
1 +TX(1)*TX(3)*TDZ(3)/TZ(3)**2
TDZ(2)=-TX(3)*TDX(2)/TZ(3)-TX(2)*TDX(3)/TZ(3)
1 +TX(2)*TX(3)*TDZ(3)/TZ(3)**2
ENDIF
RETURN
END
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