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CENT3B.FORT11
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CENT3B.FORT11
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C**********************************************************************
C THIRD DERIVATIVE PROGRAM PART 5 : "CENT3B"
C**********************************************************************
C
C**********************************************************************
C* NOTICE OF PROGRAM MODIFICATION *
C**********************************************************************
c Moved to PSI distribution disk on 020389 - clj.
C**********************************************************************
C* BY: RICHARD REMINGTON search: c7-14-88 *
C* DATE: July 14, 1988 *
C* REASON: Migration to run in 7Mb on 9370 *
C**********************************************************************
C *
C LAST UPDATED ON NOVEMBER 26, 1985 BY YUKIO YAMAGUCHI *
C *
C**********************************************************************
C *
C CENTER 2 AND 4 DERIVATIVES ARE CALCULATED *
C *
C######################################################################
SUBROUTINE CENT24(GT,GU,GV,XX0,XY0,XZ0,XXFIR,XYFIR,XZFIR
*, XXSEC,XYSEC,XZSEC,XXMXFF,XYMXFF,XZMXFF,GMXFIR
*, GMXSEC,GMXFF,LO,XXTHR,XYTHR,XZTHR
*, XXFFF,XYFFF,XZFFF,XXFSMX,XYFSMX,XZFSMX,GMXTHR
*, GMXFFF,GMXFS)
IMPLICIT REAL*8 (A-H,O-Z)
INTEGER GSPOT
LOGICAL BOTH1,BOTH2
LOGICAL EQUAL1,EQUAL2,EQUAL3,EQUAL4,EQUAL5
DIMENSION YX(8,14),YY(8,14),YZ(8,14)
DIMENSION GT(I4LARL,I2LARL),GU(I4LARL,I2LARL)
DIMENSION GV(I4LARL,I2LARL)
DIMENSION ITEST(10)
DIMENSION YYX(8,18),YYY(8,18),YYZ(8,18)
DIMENSION XX0(IANGSQ,IANGSQ),XY0(IANGSQ,IANGSQ),XZ0(IANGSQ,IANGSQ)
DIMENSION XXFIR(IANGSQ,IANGSQ,3),XYFIR(IANGSQ,IANGSQ,3)
DIMENSION XZFIR(IANGSQ,IANGSQ,3),XXSEC(IANGSQ,IANGSQ,3)
DIMENSION XYSEC(IANGSQ,IANGSQ,3),XZSEC(IANGSQ,IANGSQ,3)
DIMENSION XXMXFF(IANGSQ,IANGSQ,3),XYMXFF(IANGSQ,IANGSQ,3)
DIMENSION XZMXFF(IANGSQ,IANGSQ,3),GMXFIR(IMEM4,3,3)
DIMENSION GMXSEC(IMEM4,6,3),GMXFF(IMEM4,9,3)
DIMENSION LO(IMEM4*5)
DIMENSION XXTHR(IANGSQ,IANGSQ,3),XYTHR(IANGSQ,IANGSQ,3)
*, XZTHR(IANGSQ,IANGSQ,3),XXFFF(IANGSQ,IANGSQ)
*, XYFFF(IANGSQ,IANGSQ),XZFFF(IANGSQ,IANGSQ)
DIMENSION XXFSMX(IANGSQ,IANGSQ,6),XYFSMX(IANGSQ,IANGSQ,6)
*, XZFSMX(IANGSQ,IANGSQ,6)
DIMENSION GMXTHR(IMEM4,10,3),GMXFFF(IMEM4,27),GMXFS(IMEM4,18,6)
COMMON/CALQN/ISTYPE,ICTYPE,NDERIV,NTYPES,NBSET
COMMON/EINFO/IPLACE(49),ISAME(49)
COMMON/EXYZS/EX(686),EY(686),EZ(686)
COMMON/FILES/IOUT,INPUT,IDBG
COMMON/IPAR1/NS,N3N,I2N3N,I3N3N
COMMON/IPAR2/NBFAO,NUMIJ,NUMNUM
COMMON/IPAR4/IMEM,IMEM2,IMEM4
COMMON/IPAR5/IANG,IANGSQ,LARGL,LARGL2,I2LARL,I4LARL
COMMON/LOGIC/EQUAL1,EQUAL2,EQUAL3,EQUAL4,EQUAL5
COMMON/ORBIN/IORB1,JORB1,KORB1,LORB1,NUMI,NUMJ,NUMK,NUML
COMMON/PASS /II,JJ,KK,LL
COMMON/POSNS/IJX(50),IJY(50),IJZ(50),KLX(50),KLY(50),KLZ(50)
COMMON/SIGNS/IOFF(256),IPRNT
COMMON/TWINF/ISHELL,JSHELL,KSHELL,LSHELL
C
ISIZ= 7
ISIZ2= 14
ISIZ3= 21
IESZ=343
C
RETURN
C
ENTRY DER24(BOTH1,BOTH2,IQN,JQN,KQN,LQN,IGCNT,NROOT0,AA,BB,CC,DD,
*ITEST)
C
BB2=BB + BB
DD2=DD + DD
B4=BB2 * BB2
D4=DD2 * DD2
B8=B4 * BB2
D8=D4 * DD2
BD4=BB2*DD2
BBD8=BD4 * BB2
DDB8=BD4 * DD2
C
NROOT=NROOT0 + NDERIV
KLQN=KQN+LQN -1
KLQNP1=KLQN + 1
KLQNP2=KLQN + 2
KLQNP3=KLQN + 3
MAX=KLQN + IQN + JQN -1
C
DO 10000 IROOT=1,NROOT
C
IN=-IANG
IM=-ISIZ
C
DO 9000 INO=1,IQN
C
IN=IN + IANG
IM=IM + ISIZ
C
DO 8000 JNO=1,JQN
C
JN=JNO + IN
JM=JNO + IM
C
DUMJ=DBLE(JNO-1)
DUMJM1=DBLE((JNO-1)*(JNO-2))
DUMJ2=DBLE(2*JNO -1)
B2DJ=BB2*DUMJ2
D2DJ=DD2*DUMJ
B12DJ=3.0D0*B4*DBLE(JNO)
B6DJ=3.0D0*BB2*DUMJ*DUMJ
C
IPL=IPLACE(JM)
ITWO=2
IF(ISAME(JM) .EQ. 1) ITWO=1
C
JP0P1=JM + 1
IP0P1=IPLACE(JP0P1)
I2P0P1=2
IF(ISAME(JP0P1) .EQ. 1) I2P0P1=1
JP0P2=JM + 2
IP0P2=IPLACE(JP0P2)
I2P0P2=2
IF(ISAME(JP0P2) .EQ. 1) I2P0P2=1
JP0P3=JM + 3
IP0P3=IPLACE(JP0P3)
I2P0P3=2
IF(ISAME(JP0P3) .EQ. 1) I2P0P3=1
IF(JNO .GT. 1) THEN
JM0M1=JM-1
IM0M1=IPLACE(JM0M1)
I2M0M1=2
IF(ISAME(JM0M1) .EQ. 1) I2M0M1=1
IF(JNO .GT. 2) THEN
JM0M2=JM - 2
IM0M2=IPLACE(JM0M2)
I2M0M2=2
IF(ISAME(JM0M2) .EQ. 1) I2M0M2=1
END IF
END IF
C
IT=INO + JNO - 1
ITM1=IT-1
ITM2=IT-2
ITM3=IT-3
ITZERO=IT
ITFIR=IT + 1
ITSEC=IT + 2
ITTHR=IT + 3
C
C ZEROTH ORDER SECTION
C
DO 150 IKL=1,KLQN
YX0=0.0D0
YY0=0.0D0
YZ0=0.0D0
DO 100 IJ=1,IT
IJM1=IJ-1
ISPOT=IPL + IJM1*ITWO
GSPOT=IKL + IJM1
YX0=YX0 + EX(ISPOT)*GT(GSPOT,IROOT)
YY0=YY0 + EY(ISPOT)*GU(GSPOT,IROOT)
YZ0=YZ0 + EZ(ISPOT)*GV(GSPOT,IROOT)
100 CONTINUE
C
YX(IKL,1)=YX0
YY(IKL,1)=YY0
YZ(IKL,1)=YZ0
C
150 CONTINUE
C
DO 300 IKL=1,KLQN
YX0=YX(IKL,1)
YY0=YY(IKL,1)
YZ0=YZ(IKL,1)
YXB1=0.0D0
YYB1=0.0D0
YZB1=0.0D0
YXB2=0.0D0
YYB2=0.0D0
YZB2=0.0D0
YX2B1=0.0D0
YY2B1=0.0D0
YZ2B1=0.0D0
YX2B2=0.0D0
YY2B2=0.0D0
YZ2B2=0.0D0
YX3B1=0.0D0
YY3B1=0.0D0
YZ3B1=0.0D0
DO 200 IJ=1,ITTHR
IJM1=IJ-1
GSPOT=IKL + IJM1
C
C FIRST DERIVATIVE SECTION
C
IF(IJ .GT. ITFIR) GO TO 160
ISPOT=IP0P1 + IJM1*I2P0P1
YXB1=YXB1 + EX(ISPOT)*GT(GSPOT,IROOT)
YYB1=YYB1 + EY(ISPOT)*GU(GSPOT,IROOT)
YZB1=YZB1 + EZ(ISPOT)*GV(GSPOT,IROOT)
C
IF(JNO .GT. 1) THEN
IF(IJ .LE. ITM1) THEN
ISPOT=IM0M1 + IJM1*I2M0M1
YXB2=YXB2 + EX(ISPOT)*GT(GSPOT,IROOT)
YYB2=YYB2 + EY(ISPOT)*GU(GSPOT,IROOT)
YZB2=YZB2 + EZ(ISPOT)*GV(GSPOT,IROOT)
END IF
END IF
C
160 CONTINUE
C
C SECOND DERIVATIVE SECTION
C
IF(IJ .GT. ITSEC) GO TO 170
C
ISPOT=IP0P2 + IJM1*I2P0P2
YX2B1=YX2B1 + EX(ISPOT)*GT(GSPOT,IROOT)
YY2B1=YY2B1 + EY(ISPOT)*GU(GSPOT,IROOT)
YZ2B1=YZ2B1 + EZ(ISPOT)*GV(GSPOT,IROOT)
C
IF(JNO .GT. 2) THEN
IF(IJ .LE. ITM2) THEN
ISPOT=IM0M2 + IJM1*I2M0M2
YX2B2=YX2B2 + EX(ISPOT)*GT(GSPOT,IROOT)
YY2B2=YY2B2 + EY(ISPOT)*GU(GSPOT,IROOT)
YZ2B2=YZ2B2 + EZ(ISPOT)*GV(GSPOT,IROOT)
END IF
END IF
C
170 CONTINUE
C
C THIRD DERIVATIVES
C
C
ISPOT=IP0P3 + IJM1*I2P0P3
YX3B1=YX3B1 + EX(ISPOT)*GT(GSPOT,IROOT)
YY3B1=YY3B1 + EY(ISPOT)*GU(GSPOT,IROOT)
YZ3B1=YZ3B1 + EZ(ISPOT)*GV(GSPOT,IROOT)
C
C
200 CONTINUE
C
YX(IKL,4)=YXB1*BB2 - DUMJ*YXB2
YY(IKL,4)=YYB1*BB2 - DUMJ*YYB2
YZ(IKL,4)=YZB1*BB2 - DUMJ*YZB2
C
YX(IKL,5)=YX2B1*B4 - B2DJ*YX0 + DUMJM1*YX2B2
YY(IKL,5)=YY2B1*B4 - B2DJ*YY0 + DUMJM1*YY2B2
YZ(IKL,5)=YZ2B1*B4 - B2DJ*YZ0 + DUMJM1*YZ2B2
C
YX(IKL,10)=YX3B1*B8 - B12DJ*YXB1 + YXB2*B6DJ
YY(IKL,10)=YY3B1*B8 - B12DJ*YYB1 + YYB2*B6DJ
YZ(IKL,10)=YZ3B1*B8 - B12DJ*YZB1 + YZB2*B6DJ
C
YYX(IKL,15)=YXB1
YYY(IKL,15)=YYB1
YYZ(IKL,15)=YZB1
C
YYX(IKL,16)=YXB2
YYY(IKL,16)=YYB2
YYZ(IKL,16)=YZB2
C
300 CONTINUE
C
DO 375 IKL=1,KLQNP3
YX3=0.0D0
YY3=0.0D0
YZ3=0.0D0
DO 350 IJ=1,IT
IJM1=IJ-1
ISPOT=IPL + IJM1*ITWO
GSPOT=IKL + IJ -1
YX3=YX3 + EX(ISPOT)*GT(GSPOT,IROOT)
YY3=YY3 + EY(ISPOT)*GU(GSPOT,IROOT)
YZ3=YZ3 + EZ(ISPOT)*GV(GSPOT,IROOT)
350 CONTINUE
IF(IKL .LE. KLQNP1) THEN
YX(IKL,7)=YX3
YY(IKL,7)=YY3
YZ(IKL,7)=YZ3
END IF
IF(IKL .LE. KLQNP2) THEN
YX(IKL,8)=YX3
YY(IKL,8)=YY3
YZ(IKL,8)=YZ3
END IF
YX(IKL,13)=YX3
YY(IKL,13)=YY3
YZ(IKL,13)=YZ3
375 CONTINUE
C
C MIXED CENTER DERIVATIVES
C
DO 500 IKL=1,KLQNP2
YXB1=0.0D0
YYB1=0.0D0
YZB1=0.0D0
YXB2=0.0D0
YYB2=0.0D0
YZB2=0.0D0
YXB3=0.0D0
YYB3=0.0D0
YZB3=0.0D0
YXB4=0.0D0
YYB4=0.0D0
YZB4=0.0D0
YXB5=0.0D0
YYB5=0.0D0
YZB5=0.0D0
YXB6=0.0D0
YYB6=0.0D0
YZB6=0.0D0
DO 450 IJ=1,ITSEC
IJM1=IJ - 1
GSPOT=IJM1 + IKL
C
C
IF(IJ .GT. ITFIR) GO TO 410
ISPOT=IP0P1 + IJM1*I2P0P1
EXCNST=EX(ISPOT)*GT(GSPOT,IROOT)
EYCNST=EY(ISPOT)*GU(GSPOT,IROOT)
EZCNST=EZ(ISPOT)*GV(GSPOT,IROOT)
IF(IKL .LE. KLQNP1) THEN
YXB1=YXB1 + EXCNST
YYB1=YYB1 + EYCNST
YZB1=YZB1 + EZCNST
END IF
YXB3=YXB3 + EXCNST
YYB3=YYB3 + EYCNST
YZB3=YZB3 + EZCNST
C
IF(JNO .GT. 1) THEN
IF(IJ .LE. ITM1) THEN
ISPOT=IM0M1 + IJM1*I2M0M1
EXCNST=EX(ISPOT)*GT(GSPOT,IROOT)
EYCNST=EY(ISPOT)*GU(GSPOT,IROOT)
EZCNST=EZ(ISPOT)*GV(GSPOT,IROOT)
IF(IKL .LE. KLQNP1) THEN
YXB2=YXB2 + EXCNST
YYB2=YYB2 + EYCNST
YZB2=YZB2 + EZCNST
END IF
YXB4=YXB4 + EXCNST
YYB4=YYB4 + EYCNST
YZB4=YZB4 + EZCNST
END IF
END IF
C
410 CONTINUE
IF(IKL .GT. KLQNP1) GO TO 420
ISPOT=IP0P2 + IJM1*I2P0P2
YXB5=YXB5 + EX(ISPOT)*GT(GSPOT,IROOT)
YYB5=YYB5 + EY(ISPOT)*GU(GSPOT,IROOT)
YZB5=YZB5 + EZ(ISPOT)*GV(GSPOT,IROOT)
C
IF(JNO .GT. 2) THEN
IF(IJ .LE. ITM2) THEN
ISPOT=IM0M2 + IJM1*I2M0M2
YXB6=YXB6 + EX(ISPOT)*GT(GSPOT,IROOT)
YYB6=YYB6 + EY(ISPOT)*GU(GSPOT,IROOT)
YZB6=YZB6 + EZ(ISPOT)*GV(GSPOT,IROOT)
END IF
END IF
420 CONTINUE
450 CONTINUE
C
YYX(IKL,3)=YXB1
YYY(IKL,3)=YYB1
YYZ(IKL,3)=YZB1
C
YYX(IKL,4)=YXB2
YYY(IKL,4)=YYB2
YYZ(IKL,4)=YZB2
C
YYX(IKL,7)=YXB3
YYY(IKL,7)=YYB3
YYZ(IKL,7)=YZB3
C
YYX(IKL,8)=YXB4
YYY(IKL,8)=YYB4
YYZ(IKL,8)=YZB4
C
YYX(IKL,11)=YXB5
YYY(IKL,11)=YYB5
YYZ(IKL,11)=YZB5
C
YYX(IKL,12)=YXB6
YYY(IKL,12)=YYB6
YYZ(IKL,12)=YZB6
C
C
500 CONTINUE
C
KN=-IANG
KM=-ISIZ
C
DO 7000 KNO=1,KQN
C
KN=KN + IANG
KM=KM + ISIZ
C
DO 6000 LNO=1,LQN
C
LN=LNO + KN
LM=LNO + KM
C
DUML=DBLE(LNO-1)
DUMLM1=DBLE((LNO-1)*(LNO-2))
DUML2=DBLE(2*LNO -1)
D2DL=DD2*DUML2
D12DL=3.0D0*D4*DBLE(LNO)
D6DL=3.0D0*DD2*DUML*DUML
B2DL=BB2*DUML
DJDL=DUMJ*DUML
C
ITT=KNO + LNO -1
ITTM1=ITT-1
ITTM2=ITT-2
ITTM3=ITT-3
ITTFIR=ITT + 1
ITTSEC=ITT + 2
ITTTHR=ITT + 3
C
KPL=IPLACE(LM)
KTWO=2
IF(ISAME(LM) .EQ. 1) KTWO=1
C
LP0P1=LM + 1
KP0P1=IPLACE(LP0P1)
K2P0P1=2
IF(ISAME(LP0P1) .EQ. 1) K2P0P1=1
LP0P2=LM + 2
KP0P2=IPLACE(LP0P2)
K2P0P2=2
IF(ISAME(LP0P2) .EQ. 1) K2P0P2=1
LP0P3=LM + 3
KP0P3=IPLACE(LP0P3)
K2P0P3=2
IF(ISAME(LP0P3) .EQ. 1) K2P0P3=1
IF(LNO .GT. 1) THEN
LM0M1=LM - 1
KM0M1=IPLACE(LM0M1)
K2M0M1=2
IF(ISAME(LM0M1) .EQ. 1) K2M0M1=1
IF(LNO .GT. 2) THEN
LM0M2=LM - 2
KM0M2=IPLACE(LM0M2)
K2M0M2=2
IF(ISAME(LM0M2) .EQ. 1) K2M0M2=1
END IF
END IF
C
XXX1=0.0D0
XYY1=0.0D0
XZZ1=0.0D0
XXX4=0.0D0
XYY4=0.0D0
XZZ4=0.0D0
XXX5=0.0D0
XYY5=0.0D0
XZZ5=0.0D0
XXX10=0.0D0
XYY10=0.0D0
XZZ10=0.0D0
XXD1=0.0D0
XYD1=0.0D0
XZD1=0.0D0
XXD2=0.0D0
XYD2=0.0D0
XZD2=0.0D0
XX2D1=0.0D0
XY2D1=0.0D0
XZ2D1=0.0D0
XX2D2=0.0D0
XY2D2=0.0D0
XZ2D2=0.0D0
XX3D1=0.0D0
XY3D1=0.0D0
XZ3D1=0.0D0
XXSF1=0.0D0
XYSF1=0.0D0
XZSF1=0.0D0
XXSF2=0.0D0
XYSF2=0.0D0
XZSF2=0.0D0
XXSF3=0.0D0
XYSF3=0.0D0
XZSF3=0.0D0
XXSF4=0.0D0
XYSF4=0.0D0
XZSF4=0.0D0
XXSF5=0.0D0
XYSF5=0.0D0
XZSF5=0.0D0
XXSF6=0.0D0
XYSF6=0.0D0
XZSF6=0.0D0
XXFS1=0.0D0
XYFS1=0.0D0
XZFS1=0.0D0
XXFS2=0.0D0
XYFS2=0.0D0
XZFS2=0.0D0
XXFS3=0.0D0
XYFS3=0.0D0
XZFS3=0.0D0
XXFS4=0.0D0
XYFS4=0.0D0
XZFS4=0.0D0
XXFS5=0.0D0
XYFS5=0.0D0
XZFS5=0.0D0
XXFS6=0.0D0
XYFS6=0.0D0
XZFS6=0.0D0
XXBD1=0.0D0
XXBD2=0.0D0
XXBD3=0.0D0
XXBD4=0.0D0
XYBD1=0.0D0
XYBD2=0.0D0
XYBD3=0.0D0
XYBD4=0.0D0
XZBD1=0.0D0
XZBD2=0.0D0
XZBD3=0.0D0
XZBD4=0.0D0
C
CONST=-1.0D0
DO 600 KL=1,ITTTHR
KLM1=KL - 1
CONST=-CONST
C
IF(KL .LE. ITT) THEN
C
C ZEROTH ORDER SECTION
C
KSPOT=KPL + KLM1*KTWO
EXCNST=EX(IESZ+KSPOT)*CONST
EYCNST=EY(IESZ+KSPOT)*CONST
EZCNST=EZ(IESZ+KSPOT)*CONST
C
XXX1=XXX1 + YX(KL,1)*EXCNST
XYY1=XYY1 + YY(KL,1)*EYCNST
XZZ1=XZZ1 + YZ(KL,1)*EZCNST
C
C CENTER 2 FIRST, SECOND, AND THIRD DERIVATIVES
C
XXX4=XXX4 + YX(KL,4)*EXCNST
XYY4=XYY4 + YY(KL,4)*EYCNST
XZZ4=XZZ4 + YZ(KL,4)*EZCNST
C
XXX5=XXX5 + YX(KL,5)*EXCNST
XYY5=XYY5 + YY(KL,5)*EYCNST
XZZ5=XZZ5 + YZ(KL,5)*EZCNST
C
XXX10=XXX10 + YX(KL,10)*EXCNST
XYY10=XYY10 + YY(KL,10)*EYCNST
XZZ10=XZZ10 + YZ(KL,10)*EZCNST
END IF
C
C CENTER 4 FIRST, SECOND, AND THIRD DERIVATIVES
C
IF(KL .GT. ITTFIR) GO TO 505
KSPOT=KP0P1 + KLM1*K2P0P1
XXD1=XXD1 + YX(KL,7)*EX(IESZ+KSPOT)*CONST
XYD1=XYD1 + YY(KL,7)*EY(IESZ+KSPOT)*CONST
XZD1=XZD1 + YZ(KL,7)*EZ(IESZ+KSPOT)*CONST
C
IF(LNO .GT. 1) THEN
IF(KL .LE. ITTM1) THEN
KSPOT=KM0M1 + KLM1*K2M0M1
XXD2=XXD2 + YX(KL,7)*EX(IESZ+KSPOT)*CONST
XYD2=XYD2 + YY(KL,7)*EY(IESZ+KSPOT)*CONST
XZD2=XZD2 + YZ(KL,7)*EZ(IESZ+KSPOT)*CONST
END IF
END IF
505 CONTINUE
C
IF(KL .GT. ITTSEC) GO TO 510
KSPOT=KP0P2 + KLM1*K2P0P2
XX2D1=XX2D1 + YX(KL,8)*EX(IESZ+KSPOT)*CONST
XY2D1=XY2D1 + YY(KL,8)*EY(IESZ+KSPOT)*CONST
XZ2D1=XZ2D1 + YZ(KL,8)*EZ(IESZ+KSPOT)*CONST
C
IF(LNO .GT. 2) THEN
IF(KL .LE. ITTM2) THEN
KSPOT=KM0M2 + KLM1*K2M0M2
XX2D2=XX2D2 + YX(KL,7)*EX(IESZ+KSPOT)*CONST
XY2D2=XY2D2 + YY(KL,7)*EY(IESZ+KSPOT)*CONST
XZ2D2=XZ2D2 + YZ(KL,7)*EZ(IESZ+KSPOT)*CONST
END IF
END IF
510 CONTINUE
C
KSPOT=KP0P3 + KLM1*K2P0P3
XX3D1=XX3D1 + YX(KL,13)*EX(IESZ+KSPOT)*CONST
XY3D1=XY3D1 + YY(KL,13)*EY(IESZ+KSPOT)*CONST
XZ3D1=XZ3D1 + YZ(KL,13)*EZ(IESZ+KSPOT)*CONST
C
C CENTERS 2 AND 4 MIXED DERIVATIVES
C
IF(KL .GT. ITTSEC) GO TO 600
C
IF(KL .LE. ITTFIR) THEN
KSPOT=KP0P1 + KLM1*K2P0P1
EXCNST=EX(IESZ+KSPOT)*CONST
EYCNST=EY(IESZ+KSPOT)*CONST
EZCNST=EZ(IESZ+KSPOT)*CONST
C
XXBD1=XXBD1 + YYX(KL,3)*EXCNST
XYBD1=XYBD1 + YYY(KL,3)*EYCNST
XZBD1=XZBD1 + YYZ(KL,3)*EZCNST
C
XXBD4=XXBD4 + YYX(KL,4)*EXCNST
XYBD4=XYBD4 + YYY(KL,4)*EYCNST
XZBD4=XZBD4 + YYZ(KL,4)*EZCNST
C
XXSF1=XXSF1 + YYX(KL,11)*EXCNST
XYSF1=XYSF1 + YYY(KL,11)*EYCNST
XZSF1=XZSF1 + YYZ(KL,11)*EZCNST
C
XXSF2=XXSF2 + YYX(KL,12)*EXCNST
XYSF2=XYSF2 + YYY(KL,12)*EYCNST
XZSF2=XZSF2 + YYZ(KL,12)*EZCNST
C
XXSF3=XXSF3 + YX(KL,7)*EXCNST
XYSF3=XYSF3 + YY(KL,7)*EYCNST
XZSF3=XZSF3 + YZ(KL,7)*EZCNST
C
END IF
IF(LNO .GT. 1) THEN
IF(KL .LE. ITTM1) THEN
KSPOT=KM0M1 + KLM1*K2M0M1
EXCNST=EX(IESZ+KSPOT)*CONST
EYCNST=EY(IESZ+KSPOT)*CONST
EZCNST=EZ(IESZ+KSPOT)*CONST
C
XXBD2=XXBD2 + YYX(KL,3)*EXCNST
XYBD2=XYBD2 + YYY(KL,3)*EYCNST
XZBD2=XZBD2 + YYZ(KL,3)*EZCNST
C
XXBD3=XXBD3 + YYX(KL,4)*EXCNST
XYBD3=XYBD3 + YYY(KL,4)*EYCNST
XZBD3=XZBD3 + YYZ(KL,4)*EZCNST
C
XXSF4=XXSF4 + YYX(KL,11)*EXCNST
XYSF4=XYSF4 + YYY(KL,11)*EYCNST
XZSF4=XZSF4 + YYZ(KL,11)*EZCNST
C
XXSF5=XXSF5 + YYX(KL,12)*EXCNST
XYSF5=XYSF5 + YYY(KL,12)*EYCNST
XZSF5=XZSF5 + YYZ(KL,12)*EZCNST
C
XXSF6=XXSF6 + YX(KL,7)*EXCNST
XYSF6=XYSF6 + YY(KL,7)*EYCNST
XZSF6=XZSF6 + YZ(KL,7)*EZCNST
END IF
END IF
C
KSPOT=KP0P2 + KLM1*K2P0P2
EXCNST=EX(IESZ+KSPOT)*CONST
EYCNST=EY(IESZ+KSPOT)*CONST
EZCNST=EZ(IESZ+KSPOT)*CONST
C
XXFS1=XXFS1 + YYX(KL,7)*EXCNST
XYFS1=XYFS1 + YYY(KL,7)*EYCNST
XZFS1=XZFS1 + YYZ(KL,7)*EZCNST
C
XXFS2=XXFS2 + YYX(KL,8)*EXCNST
XYFS2=XYFS2 + YYY(KL,8)*EYCNST
XZFS2=XZFS2 + YYZ(KL,8)*EZCNST
C
IF(KL .LE. ITT) THEN
KSPOT=KPL + KTWO*KLM1
EXCNST=EX(IESZ+KSPOT)*CONST
EYCNST=EY(IESZ+KSPOT)*CONST
EZCNST=EZ(IESZ+KSPOT)*CONST
C
XXFS3=XXFS3 + YYX(KL,15)*EXCNST
XYFS3=XYFS3 + YYY(KL,15)*EYCNST
XZFS3=XZFS3 + YYZ(KL,15)*EZCNST
C
XXFS4=XXFS4 + YYX(KL,16)*EXCNST
XYFS4=XYFS4 + YYY(KL,16)*EYCNST
XZFS4=XZFS4 + YYZ(KL,16)*EZCNST
END IF
C
IF(LNO .GT. 2) THEN
IF(KL .LE. ITTM2) THEN
KSPOT=KM0M2 + KLM1*K2M0M2
EXCNST=EX(IESZ+KSPOT)*CONST
EYCNST=EY(IESZ+KSPOT)*CONST
EZCNST=EZ(IESZ+KSPOT)*CONST
C
XXFS5=XXFS5 + YYX(KL,7)*EXCNST
XYFS5=XYFS5 + YYY(KL,7)*EYCNST
XZFS5=XZFS5 + YYZ(KL,7)*EZCNST
C
XXFS6=XXFS6 + YYX(KL,8)*EXCNST
XYFS6=XYFS6 + YYY(KL,8)*EYCNST
XZFS6=XZFS6 + YYZ(KL,8)*EZCNST
END IF
END IF
C
600 CONTINUE
IF(JN .GT. 9) WRITE(IOUT,*) 'JN TOO BIG JN=',JN
IF(LN .GT. 9) WRITE(IOUT,*) 'LN TOO BIG LN=',LN
C
XX0(JN,LN)=XXX1
XY0(JN,LN)=XYY1
XZ0(JN,LN)=XZZ1
C
INT=0
INT=INT+1
XXFIR(JN,LN,INT)=XXX4
XYFIR(JN,LN,INT)=XYY4
XZFIR(JN,LN,INT)=XZZ4
C
XXSEC(JN,LN,INT)=XXX5
XYSEC(JN,LN,INT)=XYY5
XZSEC(JN,LN,INT)=XZZ5
C
XXTHR(JN,LN,INT)=XXX10
XYTHR(JN,LN,INT)=XYY10
XZTHR(JN,LN,INT)=XZZ10
C
INT=INT+1
XXFIR(JN,LN,INT)=XXD1*DD2 - DUML*XXD2
XYFIR(JN,LN,INT)=XYD1*DD2 - DUML*XYD2
XZFIR(JN,LN,INT)=XZD1*DD2 - DUML*XZD2
C
XXSEC(JN,LN,INT)=D4*XX2D1 - D2DL*XXX1 + DUMLM1*XX2D2
XYSEC(JN,LN,INT)=D4*XY2D1 - D2DL*XYY1 + DUMLM1*XY2D2
XZSEC(JN,LN,INT)=D4*XZ2D1 - D2DL*XZZ1 + DUMLM1*XZ2D2
C
XXTHR(JN,LN,INT)=D8*XX3D1 - D12DL*XXD1 + D6DL*XXD2
XYTHR(JN,LN,INT)=D8*XY3D1 - D12DL*XYD1 + D6DL*XYD2
XZTHR(JN,LN,INT)=D8*XZ3D1 - D12DL*XZD1 + D6DL*XZD2
C
IMX=0
IFS=0
C
IMX=IMX+1
XXMXFF(JN,LN,IMX)=BD4*XXBD1 - B2DL*XXBD2 + DJDL*XXBD3
* - D2DJ*XXBD4
XYMXFF(JN,LN,IMX)=BD4*XYBD1 - B2DL*XYBD2 + DJDL*XYBD3
* - D2DJ*XYBD4
XZMXFF(JN,LN,IMX)=BD4*XZBD1 - B2DL*XZBD2 + DJDL*XZBD3
* - D2DJ*XZBD4
IFS=IFS+1
XXFSMX(JN,LN,IFS)= BBD8*XXSF1 - BD4*DUMJ2*XXSF3
* + DD2*DUMJM1*XXSF2 - B4*DUML*XXSF4
* + BB2*DUML*DUMJ2*XXSF6 - DUMJM1*DUML*XXSF5
XYFSMX(JN,LN,IFS)= BBD8*XYSF1 - BD4*DUMJ2*XYSF3
* + DD2*DUMJM1*XYSF2 - B4*DUML*XYSF4
* + BB2*DUML*DUMJ2*XYSF6 - DUMJM1*DUML*XYSF5
XZFSMX(JN,LN,IFS)= BBD8*XZSF1 - BD4*DUMJ2*XZSF3
* + DD2*DUMJM1*XZSF2 - B4*DUML*XZSF4
* + BB2*DUML*DUMJ2*XZSF6 - DUMJM1*DUML*XZSF5
IFS=IFS+1
XXFSMX(JN,LN,IFS)= DDB8*XXFS1 - BD4*DUML2*XXFS3
* + BB2*DUMLM1*XXFS5 - D4*DUMJ*XXFS2
* + DD2*DUMJ*DUML2*XXFS4 - DUMLM1*DUMJ*XXFS6
XYFSMX(JN,LN,IFS)= DDB8*XYFS1 - BD4*DUML2*XYFS3
* + BB2*DUMLM1*XYFS5 - D4*DUMJ*XYFS2
* + DD2*DUMJ*DUML2*XYFS4 - DUMLM1*DUMJ*XYFS6
XZFSMX(JN,LN,IFS)= DDB8*XZFS1 - BD4*DUML2*XZFS3
* + BB2*DUMLM1*XZFS5 - D4*DUMJ*XZFS2
* + DD2*DUMJ*DUML2*XZFS4 - DUMLM1*DUMJ*XZFS6
C
C
6000 CONTINUE
7000 CONTINUE
C
8000 CONTINUE
9000 CONTINUE
C
C
C ACTUALLY FORM THE INTEGRALS
C
ICNT=0
IJCNT=0
IORBMX=IORB1 -1 + NUMI
JORBMX=JORB1 -1 + NUMJ
DO 5000 IORB=IORB1,IORBMX
IF(BOTH1) JORBMX=IORB
DO 4000 JORB=JORB1,JORBMX
IJORB=IOFF(MAX0(IORB,JORB)) + MIN0(IORB,JORB)
IJCNT=IJCNT + 1
JNX=IJX(IJCNT)
JNY=IJY(IJCNT)
JNZ=IJZ(IJCNT)
KLCNT=0
KORBMX=KORB1 -1 + NUMK
LORBMX=LORB1 -1 + NUML
IF(ISHELL .EQ. KSHELL) KORBMX=IORB
DO 3000 KORB=KORB1,KORBMX
IF(BOTH2) LORBMX=KORB
DO 2000 LORB=LORB1,LORBMX
KLORB=IOFF(MAX0(KORB,LORB)) + MIN0(KORB,LORB)
IJKL=IOFF(MAX0(IJORB,KLORB)) + MIN0(IJORB,KLORB)
IF(KLORB .GT. IJORB) GO TO 3000
C
ICNT=ICNT + 1
IF(ICNT .GT. IMEM4) WRITE(IOUT,*) ' ICNT = ',ICNT
KLCNT=KLCNT + 1
LNX=KLX(KLCNT)
LNY=KLY(KLCNT)
LNZ=KLZ(KLCNT)
INT=0
C
C CENTER 2 DERIVATIVES
C
INT=INT+1
C
C FIRST DERIVATIVES
C
GMXFIR(ICNT,1,INT)= GMXFIR(ICNT,1,INT) +
* XXFIR(JNX,LNX,INT)*XY0(JNY,LNY)*XZ0(JNZ,LNZ)
GMXFIR(ICNT,2,INT)= GMXFIR(ICNT,2,INT) +
* XX0(JNX,LNX)*XYFIR(JNY,LNY,INT)*XZ0(JNZ,LNZ)
GMXFIR(ICNT,3,INT)= GMXFIR(ICNT,3,INT) +
* XX0(JNX,LNX)*XY0(JNY,LNY)*XZFIR(JNZ,LNZ,INT)
C
C SECOND DERIVATIVES
C
GMXSEC(ICNT,1,INT)= GMXSEC(ICNT,1,INT) +
* XXSEC(JNX,LNX,INT)*XY0(JNY,LNY)*XZ0(JNZ,LNZ)
GMXSEC(ICNT,2,INT)= GMXSEC(ICNT,2,INT) +
* XXFIR(JNX,LNX,INT)*XYFIR(JNY,LNY,INT)*XZ0(JNZ,LNZ)
GMXSEC(ICNT,3,INT)= GMXSEC(ICNT,3,INT) +
* XX0(JNX,LNX)*XYSEC(JNY,LNY,INT)*XZ0(JNZ,LNZ)
GMXSEC(ICNT,4,INT)= GMXSEC(ICNT,4,INT) +
* XXFIR(JNX,LNX,INT)*XY0(JNY,LNY)*XZFIR(JNZ,LNZ,INT)
GMXSEC(ICNT,5,INT)= GMXSEC(ICNT,5,INT) +
* XX0(JNX,LNX)*XYFIR(JNY,LNY,INT)*XZFIR(JNZ,LNZ,INT)
GMXSEC(ICNT,6,INT)= GMXSEC(ICNT,6,INT) +
* XX0(JNX,LNX)*XY0(JNY,LNY)*XZSEC(JNZ,LNZ,INT)
C
C THIRD DERIVATIVES
C
GMXTHR(ICNT,1,INT)=GMXTHR(ICNT,1,INT) +
* XXTHR(JNX,LNX,INT)*XY0(JNY,LNY)*XZ0(JNZ,LNZ)
GMXTHR(ICNT,2,INT)=GMXTHR(ICNT,2,INT) +
* XXSEC(JNX,LNX,INT)*XYFIR(JNY,LNY,INT)*XZ0(JNZ,LNZ)
GMXTHR(ICNT,3,INT)=GMXTHR(ICNT,3,INT) +
* XXFIR(JNX,LNX,INT)*XYSEC(JNY,LNY,INT)*XZ0(JNZ,LNZ)
GMXTHR(ICNT,4,INT)=GMXTHR(ICNT,4,INT) +
* XX0(JNX,LNX)*XYTHR(JNY,LNY,INT)*XZ0(JNZ,LNZ)
GMXTHR(ICNT,5,INT)=GMXTHR(ICNT,5,INT) +
* XXSEC(JNX,LNX,INT)*XY0(JNY,LNY)*XZFIR(JNZ,LNZ,INT)
GMXTHR(ICNT,6,INT)=GMXTHR(ICNT,6,INT) +
* XXFIR(JNX,LNX,INT)*XYFIR(JNY,LNY,INT)*XZFIR(JNZ,LNZ,
* INT)
GMXTHR(ICNT,7,INT)=GMXTHR(ICNT,7,INT) +
* XX0(JNX,LNX)*XYSEC(JNY,LNY,INT)*XZFIR(JNZ,LNZ,INT)
GMXTHR(ICNT,8,INT)=GMXTHR(ICNT,8,INT) +
* XXFIR(JNX,LNX,INT)*XY0(JNY,LNY)*XZSEC(JNZ,LNZ,INT)
GMXTHR(ICNT,9,INT)=GMXTHR(ICNT,9,INT) +
* XX0(JNX,LNX)*XYFIR(JNY,LNY,INT)*XZSEC(JNZ,LNZ,INT)
GMXTHR(ICNT,10,INT)=GMXTHR(ICNT,10,INT) +
* XX0(JNX,LNX)*XY0(JNY,LNY)*XZTHR(JNZ,LNZ,INT)
C
C CENTER 4 DERIVATIVES
C
INT=INT+1
C
C FIRST DERIVATIVES
C
GMXFIR(ICNT,1,INT)= GMXFIR(ICNT,1,INT) +
* XXFIR(JNX,LNX,INT)*XY0(JNY,LNY)*XZ0(JNZ,LNZ)
GMXFIR(ICNT,2,INT)= GMXFIR(ICNT,2,INT) +
* XX0(JNX,LNX)*XYFIR(JNY,LNY,INT)*XZ0(JNZ,LNZ)
GMXFIR(ICNT,3,INT)= GMXFIR(ICNT,3,INT) +
* XX0(JNX,LNX)*XY0(JNY,LNY)*XZFIR(JNZ,LNZ,INT)
C
C SECOND DERIVATIVES
C
GMXSEC(ICNT,1,INT)= GMXSEC(ICNT,1,INT) +
* XXSEC(JNX,LNX,INT)*XY0(JNY,LNY)*XZ0(JNZ,LNZ)
GMXSEC(ICNT,2,INT)= GMXSEC(ICNT,2,INT) +
* XXFIR(JNX,LNX,INT)*XYFIR(JNY,LNY,INT)*XZ0(JNZ,LNZ)
GMXSEC(ICNT,3,INT)= GMXSEC(ICNT,3,INT) +
* XX0(JNX,LNX)*XYSEC(JNY,LNY,INT)*XZ0(JNZ,LNZ)
GMXSEC(ICNT,4,INT)= GMXSEC(ICNT,4,INT) +
* XXFIR(JNX,LNX,INT)*XY0(JNY,LNY)*XZFIR(JNZ,LNZ,INT)
GMXSEC(ICNT,5,INT)= GMXSEC(ICNT,5,INT) +
* XX0(JNX,LNX)*XYFIR(JNY,LNY,INT)*XZFIR(JNZ,LNZ,INT)
GMXSEC(ICNT,6,INT)= GMXSEC(ICNT,6,INT) +
* XX0(JNX,LNX)*XY0(JNY,LNY)*XZSEC(JNZ,LNZ,INT)
C
C THIRD DERIVATIVES
C
GMXTHR(ICNT,1,INT)=GMXTHR(ICNT,1,INT) +
* XXTHR(JNX,LNX,INT)*XY0(JNY,LNY)*XZ0(JNZ,LNZ)
GMXTHR(ICNT,2,INT)=GMXTHR(ICNT,2,INT) +
* XXSEC(JNX,LNX,INT)*XYFIR(JNY,LNY,INT)*XZ0(JNZ,LNZ)
GMXTHR(ICNT,3,INT)=GMXTHR(ICNT,3,INT) +
* XXFIR(JNX,LNX,INT)*XYSEC(JNY,LNY,INT)*XZ0(JNZ,LNZ)
GMXTHR(ICNT,4,INT)=GMXTHR(ICNT,4,INT) +
* XX0(JNX,LNX)*XYTHR(JNY,LNY,INT)*XZ0(JNZ,LNZ)
GMXTHR(ICNT,5,INT)=GMXTHR(ICNT,5,INT) +
* XXSEC(JNX,LNX,INT)*XY0(JNY,LNY)*XZFIR(JNZ,LNZ,INT)
GMXTHR(ICNT,6,INT)=GMXTHR(ICNT,6,INT) +
* XXFIR(JNX,LNX,INT)*XYFIR(JNY,LNY,INT)*XZFIR(JNZ,LNZ,
* INT)
GMXTHR(ICNT,7,INT)=GMXTHR(ICNT,7,INT) +
* XX0(JNX,LNX)*XYSEC(JNY,LNY,INT)*XZFIR(JNZ,LNZ,INT)
GMXTHR(ICNT,8,INT)=GMXTHR(ICNT,8,INT) +
* XXFIR(JNX,LNX,INT)*XY0(JNY,LNY)*XZSEC(JNZ,LNZ,INT)
GMXTHR(ICNT,9,INT)=GMXTHR(ICNT,9,INT) +
* XX0(JNX,LNX)*XYFIR(JNY,LNY,INT)*XZSEC(JNZ,LNZ,INT)
GMXTHR(ICNT,10,INT)=GMXTHR(ICNT,10,INT) +
* XX0(JNX,LNX)*XY0(JNY,LNY)*XZTHR(JNZ,LNZ,INT)
C
C MIXED DERIVATIVE ON CENTERS 2 AND 4
C
IMX=0
IFS=0
C
C SECOND DERIVATIVES
C
IMX=IMX + 1
GMXFF(ICNT,1,IMX)= GMXFF(ICNT,1,IMX) +
* XXMXFF(JNX,LNX,IMX)*XY0(JNY,LNY)*XZ0(JNZ,LNZ)
GMXFF(ICNT,2,IMX)= GMXFF(ICNT,2,IMX) +
* XXFIR(JNX,LNX,1)*XYFIR(JNY,LNY,2)*XZ0(JNZ,LNZ)
GMXFF(ICNT,3,IMX)= GMXFF(ICNT,3,IMX) +
* XXFIR(JNX,LNX,1)*XY0(JNY,LNY)*XZFIR(JNZ,LNZ,2)
GMXFF(ICNT,4,IMX)= GMXFF(ICNT,4,IMX) +
* XXFIR(JNX,LNX,2)*XYFIR(JNY,LNY,1)*XZ0(JNZ,LNZ)
GMXFF(ICNT,5,IMX)= GMXFF(ICNT,5,IMX) +
* XX0(JNX,LNX)*XYMXFF(JNY,LNY,IMX)*XZ0(JNZ,LNZ)
GMXFF(ICNT,6,IMX)= GMXFF(ICNT,6,IMX) +
* XX0(JNX,LNX)*XYFIR(JNY,LNY,1)*XZFIR(JNZ,LNZ,2)
GMXFF(ICNT,7,IMX)= GMXFF(ICNT,7,IMX) +
* XXFIR(JNX,LNX,2)*XY0(JNY,LNY)*XZFIR(JNZ,LNZ,1)
GMXFF(ICNT,8,IMX)= GMXFF(ICNT,8,IMX) +
* XX0(JNX,LNX)*XYFIR(JNY,LNY,2)*XZFIR(JNZ,LNZ,1)
GMXFF(ICNT,9,IMX)= GMXFF(ICNT,9,IMX) +
* XX0(JNX,LNX)*XY0(JNY,LNY)*XZMXFF(JNZ,LNZ,IMX)
C
C THIRD DERIVATIVES
C
IFS=IFS+1
GMXFS(ICNT,1,IFS)= GMXFS(ICNT,1,IFS) +
* XXFSMX(JNX,LNX,1)*XY0(JNY,LNY)*XZ0(JNZ,LNZ)
GMXFS(ICNT,2,IFS)= GMXFS(ICNT,2,IFS) +
* XXSEC(JNX,LNX,1)*XYFIR(JNY,LNY,2)*XZ0(JNZ,LNZ)
GMXFS(ICNT,3,IFS)= GMXFS(ICNT,3,IFS) +
* XXSEC(JNX,LNX,1)*XY0(JNY,LNY)*XZFIR(JNZ,LNZ,2)
GMXFS(ICNT,4,IFS)= GMXFS(ICNT,4,IFS) +
* XXMXFF(JNX,LNX,1)*XYFIR(JNY,LNY,1)*XZ0(JNZ,LNZ)
GMXFS(ICNT,5,IFS)= GMXFS(ICNT,5,IFS) +
* XXFIR(JNX,LNX,1)*XYMXFF(JNY,LNY,1)*XZ0(JNZ,LNZ)
GMXFS(ICNT,6,IFS)= GMXFS(ICNT,6,IFS) +
* XXFIR(JNX,LNX,1)*XYFIR(JNY,LNY,1)*XZFIR(JNZ,LNZ,2)
GMXFS(ICNT,7,IFS)= GMXFS(ICNT,7,IFS) +
* XXMXFF(JNX,LNX,1)*XY0(JNY,LNY)*XZFIR(JNZ,LNZ,1)
GMXFS(ICNT,8,IFS)= GMXFS(ICNT,8,IFS) +
* XXFIR(JNX,LNX,1)*XYFIR(JNY,LNY,2)*XZFIR(JNZ,LNZ,1)
GMXFS(ICNT,9,IFS)= GMXFS(ICNT,9,IFS) +
* XXFIR(JNX,LNX,1)*XY0(JNY,LNY)*XZMXFF(JNZ,LNZ,1)
GMXFS(ICNT,10,IFS)= GMXFS(ICNT,10,IFS) +
* XXFIR(JNX,LNX,2)*XYSEC(JNY,LNY,1)*XZ0(JNZ,LNZ)
GMXFS(ICNT,11,IFS)= GMXFS(ICNT,11,IFS) +
* XX0(JNX,LNX)*XYFSMX(JNY,LNY,1)*XZ0(JNZ,LNZ)
GMXFS(ICNT,12,IFS)= GMXFS(ICNT,12,IFS) +
* XX0(JNX,LNX)*XYSEC(JNY,LNY,1)*XZFIR(JNZ,LNZ,2)
GMXFS(ICNT,13,IFS)= GMXFS(ICNT,13,IFS) +
* XXFIR(JNX,LNX,2)*XYFIR(JNY,LNY,1)*XZFIR(JNZ,LNZ,1)
GMXFS(ICNT,14,IFS)= GMXFS(ICNT,14,IFS) +
* XX0(JNX,LNX)*XYMXFF(JNY,LNY,1)*XZFIR(JNZ,LNZ,1)
GMXFS(ICNT,15,IFS)= GMXFS(ICNT,15,IFS) +
* XX0(JNX,LNX)*XYFIR(JNY,LNY,1)*XZMXFF(JNZ,LNZ,1)
GMXFS(ICNT,16,IFS)= GMXFS(ICNT,16,IFS) +
* XXFIR(JNX,LNX,2)*XY0(JNY,LNY)*XZSEC(JNZ,LNZ,1)
GMXFS(ICNT,17,IFS)= GMXFS(ICNT,17,IFS) +
* XX0(JNX,LNX)*XYFIR(JNY,LNY,2)*XZSEC(JNZ,LNZ,1)
GMXFS(ICNT,18,IFS)= GMXFS(ICNT,18,IFS) +
* XX0(JNX,LNX)*XY0(JNY,LNY)*XZFSMX(JNZ,LNZ,1)
C
IFS=IFS+1
GMXFS(ICNT,1,IFS)= GMXFS(ICNT,1,IFS) +
* XXFSMX(JNX,LNX,2)*XY0(JNY,LNY)*XZ0(JNZ,LNZ)
GMXFS(ICNT,2,IFS)= GMXFS(ICNT,2,IFS) +
* XXSEC(JNX,LNX,2)*XYFIR(JNY,LNY,1)*XZ0(JNZ,LNZ)
GMXFS(ICNT,3,IFS)= GMXFS(ICNT,3,IFS) +
* XXSEC(JNX,LNX,2)*XY0(JNY,LNY)*XZFIR(JNZ,LNZ,1)
GMXFS(ICNT,4,IFS)= GMXFS(ICNT,4,IFS) +
* XXMXFF(JNX,LNX,1)*XYFIR(JNY,LNY,2)*XZ0(JNZ,LNZ)
GMXFS(ICNT,5,IFS)= GMXFS(ICNT,5,IFS) +
* XXFIR(JNX,LNX,2)*XYMXFF(JNY,LNY,1)*XZ0(JNZ,LNZ)
GMXFS(ICNT,6,IFS)= GMXFS(ICNT,6,IFS) +