SUBROUTINE ROTATE (NI,NJ,XI,XJ,W,KR,E1B,E2A,ENUC,CUTOFF) IMPLICIT DOUBLE PRECISION (A-H,O-Z) C*********************************************************************** C C..IMPROVED SCALAR VERSION C..WRITTEN BY ERNEST R. DAVIDSON, INDIANA UNIVERSITY. C C C ROTATE CALCULATES THE TWO-PARTICLE INTERACTIONS. C C ON INPUT NI = ATOMIC NUMBER OF FIRST ATOM. C NJ = ATOMIC NUMBER OF SECOND ATOM. C XI = COORDINATE OF FIRST ATOM. C XJ = COORDINATE OF SECOND ATOM. C C ON OUTPUT W = ARRAY OF TWO-ELECTRON REPULSION INTEGRALS. C E1B,E2A= ARRAY OF ELECTRON-NUCLEAR ATTRACTION INTEGRALS, C E1B = ELECTRON ON ATOM NI ATTRACTING NUCLEUS OF NJ. C ENUC = NUCLEAR-NUCLEAR REPULSION TERM. C C C *** THIS ROUTINE COMPUTES THE REPULSION AND NUCLEAR ATTRACTION C INTEGRALS OVER MOLECULAR-FRAME COORDINATES. THE INTEGRALS OVER C LOCAL FRAME COORDINATES ARE EVALUATED BY SUBROUTINE REPP AND C STORED AS FOLLOWS (WHERE P-SIGMA = O, AND P-PI = P AND P* ) C IN RI C (SS/SS)=1, (SO/SS)=2, (OO/SS)=3, (PP/SS)=4, (SS/OS)=5, C (SO/SO)=6, (SP/SP)=7, (OO/SO)=8, (PP/SO)=9, (PO/SP)=10, C (SS/OO)=11, (SS/PP)=12, (SO/OO)=13, (SO/PP)=14, (SP/OP)=15, C (OO/OO)=16, (PP/OO)=17, (OO/PP)=18, (PP/PP)=19, (PO/PO)=20, C (PP/P*P*)=21, (P*P/P*P)=22. C C*********************************************************************** COMMON /NUMCAL/ NUMCAL SAVE ANALYT, ICALCN COMMON /MOLMEC/ HTYPE(4),NHCO(4,20),NNHCO,ITYPE CHARACTER*241 KEYWRD LOGICAL SI,SJ, ANALYT COMMON /NATORB/ NATORB(107) COMMON /TWOEL3/ F03(107) COMMON /ALPHA3/ ALP3(153) COMMON /ALPHA / ALP(107) COMMON /CORE / TORE(107) COMMON /IDEAS / FN1(107,10),FN2(107,10),FN3(107,10) COMMON /ALPTM / ALPTM(30), EMUDTM(30) COMMON /ROTDUM/ CSS1,CSP1,CPPS1,CPPP1,CSS2,CSP2,CPPS2,CPPP2 COMMON /ROTDU2/ X(3),Y(3),Z(3) COMMON /KEYWRD/ KEYWRD DIMENSION XI(3),XJ(3),W(100),E1B(10),E2A(10) DIMENSION RI(22),CCORE(4,2), BORON1(3,4), BORON2(3,4), BORON3(3,4) EQUIVALENCE (CCORE(1,1),CSS1) DATA ICALCN/0/ DATA BORON1/ 0.182613D0, 0.118587D0, -0.073280D0, 1 0.412253D0, -0.149917D0, 0.000000D0, 2 0.261751D0, 0.050275D0, 0.000000D0, 3 0.359244D0, 0.074729D0, 0.000000D0/ DATA BORON2/ 6.D0, 6.D0, 5.D0, 1 10.D0, 6.D0, 0.D0, 2 8.D0, 5.D0, 0.D0, 3 9.D0, 9.D0, 0.D0/ DATA BORON3/ 0.727592D0, 1.466639D0, 1.570975D0, 1 0.832586D0, 1.186220D0, 0.000000D0, 2 1.063995D0, 1.936492D0, 0.000000D0, 3 0.819351D0, 1.574414D0, 0.000000D0/ C IF(ICALCN.NE.NUMCAL)THEN ICALCN=NUMCAL ANALYT=(INDEX(KEYWRD,'ANALYT') .NE. 0) IF(ANALYT)THEN OPEN(UNIT=2,STATUS='SCRATCH',FORM='UNFORMATTED') REWIND 2 ENDIF ENDIF C X(1)=XI(1)-XJ(1) X(2)=XI(2)-XJ(2) X(3)=XI(3)-XJ(3) RIJ=X(1)*X(1)+X(2)*X(2)+X(3)*X(3) IF (RIJ.LT.0.002D0) THEN C C SMALL RIJ CASE C DO 10 I=1,10 E1B(I)=0.D0 E2A(I)=0.D0 10 CONTINUE W(KR)=0.D0 ENUC=0.D0 C ELSE IF (ITYPE.EQ.4) THEN C C MINDO CASE C SUM=14.399D0/SQRT(RIJ+(7.1995D0/F03(NI)+7.1995D0/F03(NJ))**2) W(1)=SUM KR=KR+1 DO 20 L=1,10 E1B(L)=0.D0 E2A(L)=0.D0 20 CONTINUE E1B(1) = -SUM*TORE(NJ) E1B(3) = E1B(1) E1B(6) = E1B(1) E1B(10)= E1B(1) E2A(1) = -SUM*TORE(NI) E2A(3) = E2A(1) E2A(6) = E2A(1) E2A(10)= E2A(1) II = MAX(NI,NJ) NBOND = (II*(II-1))/2+NI+NJ-II RIJ = SQRT(RIJ) IF(NBOND.LT.154) THEN IF(NBOND.EQ.22 .OR. NBOND .EQ. 29) THEN C NBOND = 22 IS C-H CASE C NBOND = 29 IS N-H CASE SCALE=ALP3(NBOND)*EXP(-RIJ) ELSE C NBOND < 154 IS NI < 18 AND NJ < 18 CASE SCALE=EXP(-ALP3(NBOND)*RIJ) ENDIF ELSE C NBOND > 154 INVOLVES NI OR NJ > 18 SCALE = 0 IF(NATORB(NI).EQ.0) SCALE= EXP(-ALP(NI)*RIJ) IF(NATORB(NJ).EQ.0) SCALE=SCALE+EXP(-ALP(NI)*RIJ) ENDIF IF (ABS(TORE(NI)).GT.20.D0 .AND. ABS(TORE(NJ)).GT.20.D0) THEN ENUC=0.D0 ELSE IF (RIJ.LT.1.D0 .AND. NATORB(NI)*NATORB(NJ).EQ.0) THEN ENUC=0.D0 ELSE ENUC = TORE(NI)*TORE(NJ)*SUM 1 + ABS(TORE(NI)*TORE(NJ)*(14.399D0/RIJ-SUM)*SCALE) ENDIF C C MNDO AND AM1 CASES C C *** THE REPULSION INTEGRALS OVER MOLECULAR FRAME (W) ARE STORED IN THE C ORDER IN WHICH THEY WILL LATER BE USED. IE. (I,J/K,L) WHERE C J.LE.I AND L.LE.K AND L VARIES MOST RAPIDLY AND I LEAST C RAPIDLY. (ANTI-NORMAL COMPUTER STORAGE) C ELSE C RIJX = SQRT(RIJ) RIJ = MIN(RIJX,CUTOFF) C C *** COMPUTE INTEGRALS IN DIATOMIC FRAME C CALL REPP(NI,NJ,RIJ,RI,CCORE) IF(ANALYT)WRITE(2)(RI(I),I=1,22) C GAM = RI(1) A=1.D0/RIJX X(1) = X(1)*A X(2) = X(2)*A X(3) = X(3)*A IF (ABS(X(3)).GT.0.99999999D0) THEN X(3) = SIGN(1.D0,X(3)) Y(1) = 0.D0 Y(2) = 1.D0 Y(3) = 0.D0 Z(1) = 1.D0 Z(2) = 0.D0 Z(3) = 0.D0 ELSE Z(3)=SQRT(1.D0-X(3)*X(3)) A=1.D0/Z(3) Y(1)=-A*X(2)*SIGN(1.D0,X(1)) Y(2)=ABS(A*X(1)) Y(3)=0.D0 Z(1)=-A*X(1)*X(3) Z(2)=-A*X(2)*X(3) ENDIF SI = (NATORB(NI).GT.1) SJ = (NATORB(NJ).GT.1) IF ( SI .OR. SJ) THEN XX11 = X(1)*X(1) XX21 = X(2)*X(1) XX22 = X(2)*X(2) XX31 = X(3)*X(1) XX32 = X(3)*X(2) XX33 = X(3)*X(3) YY11 = Y(1)*Y(1) YY21 = Y(2)*Y(1) YY22 = Y(2)*Y(2) ZZ11 = Z(1)*Z(1) ZZ21 = Z(2)*Z(1) ZZ22 = Z(2)*Z(2) ZZ31 = Z(3)*Z(1) ZZ32 = Z(3)*Z(2) ZZ33 = Z(3)*Z(3) YYZZ11 = YY11+ZZ11 YYZZ21 = YY21+ZZ21 YYZZ22 = YY22+ZZ22 XY11 = 2.D0*X(1)*Y(1) XY21 = X(1)*Y(2)+X(2)*Y(1) XY22 = 2.D0*X(2)*Y(2) XY31 = X(3)*Y(1) XY32 = X(3)*Y(2) XZ11 = 2.D0*X(1)*Z(1) XZ21 = X(1)*Z(2)+X(2)*Z(1) XZ22 = 2.D0*X(2)*Z(2) XZ31 = X(1)*Z(3)+X(3)*Z(1) XZ32 = X(2)*Z(3)+X(3)*Z(2) XZ33 = 2.D0*X(3)*Z(3) YZ11 = 2.D0*Y(1)*Z(1) YZ21 = Y(1)*Z(2)+Y(2)*Z(1) YZ22 = 2.D0*Y(2)*Z(2) YZ31 = Y(1)*Z(3) YZ32 = Y(2)*Z(3) ENDIF C C (S S/S S) W(1)=RI(1) KI = 1 IF (SJ) THEN C (S S/PX S) W(2)=RI(5)*X(1) C (S S/PX PX) W(3)=RI(11)*XX11+RI(12)*YYZZ11 C (S S/PY S) W(4)=RI(5)*X(2) C (S S/PY PX) W(5)=RI(11)*XX21+RI(12)*YYZZ21 C (S S/PY PY) W(6)=RI(11)*XX22+RI(12)*YYZZ22 C (S S/PZ S) W(7)=RI(5)*X(3) C (S S/PZ PX) W(8)=RI(11)*XX31+RI(12)*ZZ31 C (S S/PZ PY) W(9)=RI(11)*XX32+RI(12)*ZZ32 C (S S/PZ PZ) W(10)=RI(11)*XX33+RI(12)*ZZ33 KI = 10 ENDIF C IF (SI) THEN C (PX S/S S) W(11)=RI(2)*X(1) IF (SJ) THEN C (PX S/PX S) W(12)=RI(6)*XX11+RI(7)*YYZZ11 C (PX S/PX PX) W(13)=X(1)*(RI(13)*XX11+RI(14)*YYZZ11) 1 +RI(15)*(Y(1)*XY11+Z(1)*XZ11) C (PX S/PY S) W(14)=RI(6)*XX21+RI(7)*YYZZ21 C (PX S/PY PX) W(15)=X(1)*(RI(13)*XX21+RI(14)*YYZZ21) 1 +RI(15)*(Y(1)*XY21+Z(1)*XZ21) C (PX S/PY PY) W(16)=X(1)*(RI(13)*XX22+RI(14)*YYZZ22) 1 +RI(15)*(Y(1)*XY22+Z(1)*XZ22) C (PX S/PZ S) W(17)=RI(6)*XX31+RI(7)*ZZ31 C (PX S/PZ PX) W(18)=X(1)*(RI(13)*XX31+RI(14)*ZZ31) 1 +RI(15)*(Y(1)*XY31+Z(1)*XZ31) C (PX S/PZ PY) W(19)=X(1)*(RI(13)*XX32+RI(14)*ZZ32) 1 +RI(15)*(Y(1)*XY32+Z(1)*XZ32) C (PX S/PZ PZ) W(20)=X(1)*(RI(13)*XX33+RI(14)*ZZ33) 1 +RI(15)*( Z(1)*XZ33) C (PX PX/S S) W(21)=RI(3)*XX11+RI(4)*YYZZ11 C (PX PX/PX S) W(22)=X(1)*(RI(8)*XX11+RI(9)*YYZZ11) 1 +RI(10)*(Y(1)*XY11+Z(1)*XZ11) C (PX PX/PX PX) W(23) = 1 (RI(16)*XX11+RI(17)*YYZZ11)*XX11+RI(18)*XX11*YYZZ11 2 +RI(19)*(YY11*YY11+ZZ11*ZZ11) 3 +RI(20)*(XY11*XY11+XZ11*XZ11) 4 +RI(21)*(YY11*ZZ11+ZZ11*YY11) 5 +RI(22)*YZ11*YZ11 C (PX PX/PY S) W(24)=X(2)*(RI(8)*XX11+RI(9)*YYZZ11) 1 +RI(10)*(Y(2)*XY11+Z(2)*XZ11) C (PX PX/PY PX) W(25) = 1 (RI(16)*XX11+RI(17)*YYZZ11)*XX21+RI(18)*XX11*YYZZ21 2 +RI(19)*(YY11*YY21+ZZ11*ZZ21) 3 +RI(20)*(XY11*XY21+XZ11*XZ21) 4 +RI(21)*(YY11*ZZ21+ZZ11*YY21) 5 +RI(22)*YZ11*YZ21 C (PX PX/PY PY) W(26) = 1 (RI(16)*XX11+RI(17)*YYZZ11)*XX22+RI(18)*XX11*YYZZ22 2 +RI(19)*(YY11*YY22+ZZ11*ZZ22) 3 +RI(20)*(XY11*XY22+XZ11*XZ22) 4 +RI(21)*(YY11*ZZ22+ZZ11*YY22) 5 +RI(22)*YZ11*YZ22 C (PX PX/PZ S) W(27)=X(3)*(RI(8)*XX11+RI(9)*YYZZ11) 1 +RI(10)*( +Z(3)*XZ11) C (PX PX/PZ PX) W(28) = 1 (RI(16)*XX11+RI(17)*YYZZ11)*XX31 2 +(RI(18)*XX11+RI(19)*ZZ11+RI(21)*YY11)*ZZ31 3 +RI(20)*(XY11*XY31+XZ11*XZ31) 4 +RI(22)*YZ11*YZ31 C (PX PX/PZ PY) W(29) = 1 (RI(16)*XX11+RI(17)*YYZZ11)*XX32 2 +(RI(18)*XX11+RI(19)*ZZ11+RI(21)*YY11)*ZZ32 3 +RI(20)*(XY11*XY32+XZ11*XZ32) 4 +RI(22)*YZ11*YZ32 C (PX PX/PZ PZ) W(30) = 1 (RI(16)*XX11+RI(17)*YYZZ11)*XX33 2 +(RI(18)*XX11+RI(19)*ZZ11+RI(21)*YY11)*ZZ33 3 +RI(20)*XZ11*XZ33 C (PY S/S S) W(31)=RI(2)*X(2) C (PY S/PX S) W(32)=RI(6)*XX21+RI(7)*YYZZ21 C (PY S/PX PX) W(33)=X(2)*(RI(13)*XX11+RI(14)*YYZZ11) 1 +RI(15)*(Y(2)*XY11+Z(2)*XZ11) C (PY S/PY S) W(34)=RI(6)*XX22+RI(7)*YYZZ22 C (PY S/PY PX) W(35)=X(2)*(RI(13)*XX21+RI(14)*YYZZ21) 1 +RI(15)*(Y(2)*XY21+Z(2)*XZ21) C (PY S/PY PY) W(36)=X(2)*(RI(13)*XX22+RI(14)*YYZZ22) 1 +RI(15)*(Y(2)*XY22+Z(2)*XZ22) C (PY S/PZ S) W(37)=RI(6)*XX32+RI(7)*ZZ32 C (PY S/PZ PX) W(38)=X(2)*(RI(13)*XX31+RI(14)*ZZ31) 1 +RI(15)*(Y(2)*XY31+Z(2)*XZ31) C (PY S/PZ PY) W(39)=X(2)*(RI(13)*XX32+RI(14)*ZZ32) 1 +RI(15)*(Y(2)*XY32+Z(2)*XZ32) C (PY S/PZ PZ) W(40)=X(2)*(RI(13)*XX33+RI(14)*ZZ33) 1 +RI(15)*( +Z(2)*XZ33) C (PY PX/S S) W(41)=RI(3)*XX21+RI(4)*YYZZ21 C (PY PX/PX S) W(42)=X(1)*(RI(8)*XX21+RI(9)*YYZZ21) 1 +RI(10)*(Y(1)*XY21+Z(1)*XZ21) C (PY PX/PX PX) W(43) = 1 (RI(16)*XX21+RI(17)*YYZZ21)*XX11+RI(18)*XX21*YYZZ11 2 +RI(19)*(YY21*YY11+ZZ21*ZZ11) 3 +RI(20)*(XY21*XY11+XZ21*XZ11) 4 +RI(21)*(YY21*ZZ11+ZZ21*YY11) 5 +RI(22)*YZ21*YZ11 C (PY PX/PY S) W(44)=X(2)*(RI(8)*XX21+RI(9)*YYZZ21) 1 +RI(10)*(Y(2)*XY21+Z(2)*XZ21) C (PY PX/PY PX) W(45) = 1 (RI(16)*XX21+RI(17)*YYZZ21)*XX21+RI(18)*XX21*YYZZ21 2 +RI(19)*(YY21*YY21+ZZ21*ZZ21) 3 +RI(20)*(XY21*XY21+XZ21*XZ21) 4 +RI(21)*(YY21*ZZ21+ZZ21*YY21) 5 +RI(22)*YZ21*YZ21 C (PY PX/PY PY) W(46) = 1 (RI(16)*XX21+RI(17)*YYZZ21)*XX22+RI(18)*XX21*YYZZ22 2 +RI(19)*(YY21*YY22+ZZ21*ZZ22) 3 +RI(20)*(XY21*XY22+XZ21*XZ22) 4 +RI(21)*(YY21*ZZ22+ZZ21*YY22) 5 +RI(22)*YZ21*YZ22 C (PY PX/PZ S) W(47)=X(3)*(RI(8)*XX21+RI(9)*YYZZ21) 1 +RI(10)*( +Z(3)*XZ21) C (PY PX/PZ PX) W(48) = 1 (RI(16)*XX21+RI(17)*YYZZ21)*XX31 2 +(RI(18)*XX21+RI(19)*ZZ21+RI(21)*YY21)*ZZ31 3 +RI(20)*(XY21*XY31+XZ21*XZ31) 4 +RI(22)*YZ21*YZ31 C (PY PX/PZ PY) W(49) = 1 (RI(16)*XX21+RI(17)*YYZZ21)*XX32 2 +(RI(18)*XX21+RI(19)*ZZ21+RI(21)*YY21)*ZZ32 3 +RI(20)*(XY21*XY32+XZ21*XZ32) 4 +RI(22)*YZ21*YZ32 C (PY PX/PZ PZ) W(50) = 1 (RI(16)*XX21+RI(17)*YYZZ21)*XX33 2 +(RI(18)*XX21+RI(19)*ZZ21+RI(21)*YY21)*ZZ33 3 +RI(20)*XZ21*XZ33 C (PY PY/S S) W(51)=RI(3)*XX22+RI(4)*YYZZ22 C (PY PY/PX S) W(52)=X(1)*(RI(8)*XX22+RI(9)*YYZZ22) 1 +RI(10)*(Y(1)*XY22+Z(1)*XZ22) C (PY PY/PX PX) W(53) = 1 (RI(16)*XX22+RI(17)*YYZZ22)*XX11+RI(18)*XX22*YYZZ11 2 +RI(19)*(YY22*YY11+ZZ22*ZZ11) 3 +RI(20)*(XY22*XY11+XZ22*XZ11) 4 +RI(21)*(YY22*ZZ11+ZZ22*YY11) 5 +RI(22)*YZ22*YZ11 C (PY PY/PY S) W(54)=X(2)*(RI(8)*XX22+RI(9)*YYZZ22) 1 +RI(10)*(Y(2)*XY22+Z(2)*XZ22) C (PY PY/PY PX) W(55) = 1 (RI(16)*XX22+RI(17)*YYZZ22)*XX21+RI(18)*XX22*YYZZ21 2 +RI(19)*(YY22*YY21+ZZ22*ZZ21) 3 +RI(20)*(XY22*XY21+XZ22*XZ21) 4 +RI(21)*(YY22*ZZ21+ZZ22*YY21) 5 +RI(22)*YZ22*YZ21 C (PY PY/PY PY) W(56) = 1 (RI(16)*XX22+RI(17)*YYZZ22)*XX22+RI(18)*XX22*YYZZ22 2 +RI(19)*(YY22*YY22+ZZ22*ZZ22) 3 +RI(20)*(XY22*XY22+XZ22*XZ22) 4 +RI(21)*(YY22*ZZ22+ZZ22*YY22) 5 +RI(22)*YZ22*YZ22 C (PY PY/PZ S) W(57)=X(3)*(RI(8)*XX22+RI(9)*YYZZ22) 1 +RI(10)*( +Z(3)*XZ22) C (PY PY/PZ PX) W(58) = 1 (RI(16)*XX22+RI(17)*YYZZ22)*XX31 2 +(RI(18)*XX22+RI(19)*ZZ22+RI(21)*YY22)*ZZ31 3 +RI(20)*(XY22*XY31+XZ22*XZ31) 4 +RI(22)*YZ22*YZ31 C (PY PY/PZ PY) W(59) = 1 (RI(16)*XX22+RI(17)*YYZZ22)*XX32 2 +(RI(18)*XX22+RI(19)*ZZ22+RI(21)*YY22)*ZZ32 3 +RI(20)*(XY22*XY32+XZ22*XZ32) 4 +RI(22)*YZ22*YZ32 C (PY PY/PZ PZ) W(60) = 1 (RI(16)*XX22+RI(17)*YYZZ22)*XX33 2 +(RI(18)*XX22+RI(19)*ZZ22+RI(21)*YY22)*ZZ33 3 +RI(20)*XZ22*XZ33 C (PZ S/SS) W(61)=RI(2)*X(3) C (PZ S/PX S) W(62)=RI(6)*XX31+RI(7)*ZZ31 C (PZ S/PX PX) W(63)=X(3)*(RI(13)*XX11+RI(14)*YYZZ11) 1 +RI(15)*( +Z(3)*XZ11) C (PZ S/PY S) W(64)=RI(6)*XX32+RI(7)*ZZ32 C (PZ S/PY PX) W(65)=X(3)*(RI(13)*XX21+RI(14)*YYZZ21) 1 +RI(15)*( +Z(3)*XZ21) C (PZ S/PY PY) W(66)=X(3)*(RI(13)*XX22+RI(14)*YYZZ22) 1 +RI(15)*( +Z(3)*XZ22) C (PZ S/PZ S) W(67)=RI(6)*XX33+RI(7)*ZZ33 C (PZ S/PZ PX) W(68)=X(3)*(RI(13)*XX31+RI(14)*ZZ31) 1 +RI(15)*( +Z(3)*XZ31) C (PZ S/PZ PY) W(69)=X(3)*(RI(13)*XX32+RI(14)*ZZ32) 1 +RI(15)*( +Z(3)*XZ32) C (PZ S/PZ PZ) W(70)=X(3)*(RI(13)*XX33+RI(14)*ZZ33) 1 +RI(15)*( +Z(3)*XZ33) C (PZ PX/S S) W(71)=RI(3)*XX31+RI(4)*ZZ31 C (PZ PX/PX S) W(72)=X(1)*(RI(8)*XX31+RI(9)*ZZ31) 1 +RI(10)*(Y(1)*XY31+Z(1)*XZ31) C (PZ PX/PX PX) W(73) = 1 (RI(16)*XX31+RI(17)*ZZ31)*XX11+RI(18)*XX31*YYZZ11 2 +RI(19)*ZZ31*ZZ11 3 +RI(20)*(XY31*XY11+XZ31*XZ11) 4 +RI(21)*ZZ31*YY11 5 +RI(22)*YZ31*YZ11 C (PZ PX/PY S) W(74)=X(2)*(RI(8)*XX31+RI(9)*ZZ31) 1 +RI(10)*(Y(2)*XY31+Z(2)*XZ31) C (PZ PX/PY PX) W(75) = 1 (RI(16)*XX31+RI(17)*ZZ31)*XX21+RI(18)*XX31*YYZZ21 2 +RI(19)*ZZ31*ZZ21 3 +RI(20)*(XY31*XY21+XZ31*XZ21) 4 +RI(21)*ZZ31*YY21 5 +RI(22)*YZ31*YZ21 C (PZ PX/PY PY) W(76) = 1 (RI(16)*XX31+RI(17)*ZZ31)*XX22+RI(18)*XX31*YYZZ22 2 +RI(19)*ZZ31*ZZ22 3 +RI(20)*(XY31*XY22+XZ31*XZ22) 4 +RI(21)*ZZ31*YY22 5 +RI(22)*YZ31*YZ22 C (PZ PX/PZ S) W(77)=X(3)*(RI(8)*XX31+RI(9)*ZZ31) 1 +RI(10)*( +Z(3)*XZ31) C (PZ PX/PZ PX) W(78) = 1 (RI(16)*XX31+RI(17)*ZZ31)*XX31 2 +(RI(18)*XX31+RI(19)*ZZ31)*ZZ31 3 +RI(20)*(XY31*XY31+XZ31*XZ31) 4 +RI(22)*YZ31*YZ31 C (PZ PX/PZ PY) W(79) = 1 (RI(16)*XX31+RI(17)*ZZ31)*XX32 2 +(RI(18)*XX31+RI(19)*ZZ31)*ZZ32 3 +RI(20)*(XY31*XY32+XZ31*XZ32) 4 +RI(22)*YZ31*YZ32 C (PZ PX/PZ PZ) W(80) = 1 (RI(16)*XX31+RI(17)*ZZ31)*XX33 2 +(RI(18)*XX31+RI(19)*ZZ31)*ZZ33 3 +RI(20)*XZ31*XZ33 C (PZ PY/S S) W(81)=RI(3)*XX32+RI(4)*ZZ32 C (PZ PY/PX S) W(82)=X(1)*(RI(8)*XX32+RI(9)*ZZ32) 1 +RI(10)*(Y(1)*XY32+Z(1)*XZ32) C (PZ PY/PX PX) W(83) = 1 (RI(16)*XX32+RI(17)*ZZ32)*XX11+RI(18)*XX32*YYZZ11 2 +RI(19)*ZZ32*ZZ11 3 +RI(20)*(XY32*XY11+XZ32*XZ11) 4 +RI(21)*ZZ32*YY11 5 +RI(22)*YZ32*YZ11 C (PZ PY/PY S) W(84)=X(2)*(RI(8)*XX32+RI(9)*ZZ32) 1 +RI(10)*(Y(2)*XY32+Z(2)*XZ32) C (PZ PY/PY PX) W(85) = 1 (RI(16)*XX32+RI(17)*ZZ32)*XX21+RI(18)*XX32*YYZZ21 2 +RI(19)*ZZ32*ZZ21 3 +RI(20)*(XY32*XY21+XZ32*XZ21) 4 +RI(21)*ZZ32*YY21 5 +RI(22)*YZ32*YZ21 C (PZ PY/PY PY) W(86) = 1 (RI(16)*XX32+RI(17)*ZZ32)*XX22+RI(18)*XX32*YYZZ22 2 +RI(19)*ZZ32*ZZ22 3 +RI(20)*(XY32*XY22+XZ32*XZ22) 4 +RI(21)*ZZ32*YY22 5 +RI(22)*YZ32*YZ22 C (PZ PY/PZ S) W(87)=X(3)*(RI(8)*XX32+RI(9)*ZZ32) 1 +RI(10)*( +Z(3)*XZ32) C (PZ PY/PZ PX) W(88) = 1 (RI(16)*XX32+RI(17)*ZZ32)*XX31 2 +(RI(18)*XX32+RI(19)*ZZ32)*ZZ31 3 +RI(20)*(XY32*XY31+XZ32*XZ31) 4 +RI(22)*YZ32*YZ31 C (PZ PY/PZ PY) W(89) = 1 (RI(16)*XX32+RI(17)*ZZ32)*XX32 2 +(RI(18)*XX32+RI(19)*ZZ32)*ZZ32 3 +RI(20)*(XY32*XY32+XZ32*XZ32) 4 +RI(22)*YZ32*YZ32 C (PZ PY/PZ PZ) W(90) = 1 (RI(16)*XX32+RI(17)*ZZ32)*XX33 2 +(RI(18)*XX32+RI(19)*ZZ32)*ZZ33 3 +RI(20)*XZ32*XZ33 C (PZ PZ/S S) W(91)=RI(3)*XX33+RI(4)*ZZ33 C (PZ PZ/PX S) W(92)=X(1)*(RI(8)*XX33+RI(9)*ZZ33) 1 +RI(10)*( Z(1)*XZ33) C (PZ PZ/PX PX) W(93) = 1 (RI(16)*XX33+RI(17)*ZZ33)*XX11+RI(18)*XX33*YYZZ11 2 +RI(19)*ZZ33*ZZ11 3 +RI(20)*XZ33*XZ11 4 +RI(21)*ZZ33*YY11 C (PZ PZ/PY S) W(94)=X(2)*(RI(8)*XX33+RI(9)*ZZ33) 1 +RI(10)*( +Z(2)*XZ33) C (PZ PZ/PY PX) W(95) = 1 (RI(16)*XX33+RI(17)*ZZ33)*XX21+RI(18)*XX33*YYZZ21 2 +RI(19)*ZZ33*ZZ21 3 +RI(20)*XZ33*XZ21 4 +RI(21)*ZZ33*YY21 C (PZ PZ/PY PY) W(96) = 1 (RI(16)*XX33+RI(17)*ZZ33)*XX22+RI(18)*XX33*YYZZ22 2 +RI(19)*ZZ33*ZZ22 3 +RI(20)*XZ33*XZ22 4 +RI(21)*ZZ33*YY22 C (PZ PZ/PZ S) W(97)=X(3)*(RI(8)*XX33+RI(9)*ZZ33) 1 +RI(10)*( +Z(3)*XZ33) C (PZ PZ/PZ PX) W(98) = 1 (RI(16)*XX33+RI(17)*ZZ33)*XX31 2 +(RI(18)*XX33+RI(19)*ZZ33)*ZZ31 3 +RI(20)*XZ33*XZ31 C (PZ PZ/PZ PY) W(99) = 1 (RI(16)*XX33+RI(17)*ZZ33)*XX32 2 +(RI(18)*XX33+RI(19)*ZZ33)*ZZ32 3 +RI(20)*XZ33*XZ32 C (PZ PZ/PZ PZ) W(100) = 1 (RI(16)*XX33+RI(17)*ZZ33)*XX33 2 +(RI(18)*XX33+RI(19)*ZZ33)*ZZ33 3 +RI(20)*XZ33*XZ33 KI = 100 ELSE C (PX S/S S) W(2)=RI(2)*X(1) C (PX PX/S S) W(3)=RI(3)*XX11+RI(4)*YYZZ11 C (PY S/S S) W(4)=RI(2)*X(2) C (PY PX/S S) W(5)=RI(3)*XX21+RI(4)*YYZZ21 C (PY PY/S S) W(6)=RI(3)*XX22+RI(4)*YYZZ22 C (PZ S/SS) W(7)=RI(2)*X(3) C (PZ PX/S S) W(8)=RI(3)*XX31+RI(4)*ZZ31 C (PZ PY/S S) W(9)=RI(3)*XX32+RI(4)*ZZ32 C (PZ PZ/S S) W(10)=RI(3)*XX33+RI(4)*ZZ33 KI = 10 END IF END IF C C *** NOW ROTATE THE NUCLEAR ATTRACTION INTEGRALS. C *** THE STORAGE OF THE NUCLEAR ATTRACTION INTEGRALS CORE(KL/IJ) IS C (SS/)=1, (SO/)=2, (OO/)=3, (PP/)=4 C E1B(1)=-CSS1 IF(NATORB(NI).EQ.4) THEN E1B(2) = -CSP1 *X(1) E1B(3) = -CPPS1*XX11-CPPP1*YYZZ11 E1B(4) = -CSP1 *X(2) E1B(5) = -CPPS1*XX21-CPPP1*YYZZ21 E1B(6) = -CPPS1*XX22-CPPP1*YYZZ22 E1B(7) = -CSP1 *X(3) E1B(8) = -CPPS1*XX31-CPPP1*ZZ31 E1B(9) = -CPPS1*XX32-CPPP1*ZZ32 E1B(10)= -CPPS1*XX33-CPPP1*ZZ33 END IF E2A(1)=-CSS2 IF(NATORB(NJ).EQ.4) THEN E2A(2) = -CSP2 *X(1) E2A(3) = -CPPS2*XX11-CPPP2*YYZZ11 E2A(4) = -CSP2 *X(2) E2A(5) = -CPPS2*XX21-CPPP2*YYZZ21 E2A(6) = -CPPS2*XX22-CPPP2*YYZZ22 E2A(7) = -CSP2 *X(3) E2A(8) = -CPPS2*XX31-CPPP2*ZZ31 E2A(9) = -CPPS2*XX32-CPPP2*ZZ32 E2A(10)= -CPPS2*XX33-CPPP2*ZZ33 END IF IF(ABS(TORE(NI)).GT.20.D0.AND.ABS(TORE(NJ)).GT.20.D0) THEN C SPARKLE-SPARKLE INTERACTION ENUC=0.D0 RETURN ELSEIF (RIJ.LT.1.D0.AND.NATORB(NI)*NATORB(NJ).EQ.0) THEN ENUC=0.D0 RETURN ENDIF SCALE = EXP(-ALP(NI)*RIJ)+EXP(-ALP(NJ)*RIJ) C IF (NI.EQ.24.AND.NJ.EQ.24) THEN SCALE = EXP(-ALPTM(NI)*RIJ)+EXP(-ALPTM(NJ)*RIJ) ENDIF C NT=NI+NJ IF(NT.EQ.8.OR.NT.EQ.9) THEN IF(NI.EQ.7.OR.NI.EQ.8) SCALE=SCALE+(RIJ-1.D0)*EXP(-ALP(NI)*R 1IJ) IF(NJ.EQ.7.OR.NJ.EQ.8) SCALE=SCALE+(RIJ-1.D0)*EXP(-ALP(NJ)*R 1IJ) ENDIF ENUC = TORE(NI)*TORE(NJ)*GAM SCALE=ABS(SCALE*ENUC) IF(ITYPE.EQ.2.AND.(NI.EQ.5.OR.NJ.EQ.5))THEN C C LOAD IN AM1 BORON GAUSSIANS C NK=NI+NJ-5 C NK IS THE ATOMIC NUMBER OF THE NON-BORON ATOM NL=1 IF(NK.EQ.1)NL=2 IF(NK.EQ.6)NL=3 IF(NK.EQ.9.OR.NK.EQ.17.OR.NK.EQ.35.OR.NK.EQ.53)NL=4 DO 30 I=1,3 FN1(5,I)=BORON1(I,NL) FN2(5,I)=BORON2(I,NL) 30 FN3(5,I)=BORON3(I,NL) ENDIF IF(ITYPE.EQ.2.OR.ITYPE.EQ.3) THEN DO 40 IG=1,10 IF(ABS(FN1(NI,IG)).GT.0.D0) THEN AX = FN2(NI,IG)*(RIJ-FN3(NI,IG))**2 IF(AX .LE. 25.D0) THEN SCALE=SCALE +TORE(NI)*TORE(NJ)/RIJ*FN1(NI,IG)*EXP(- 1AX) ENDIF ENDIF IF(ABS(FN1(NJ,IG)).GT.0.D0) THEN AX = FN2(NJ,IG)*(RIJ-FN3(NJ,IG))**2 IF(AX .LE. 25.D0) THEN SCALE=SCALE +TORE(NI)*TORE(NJ)/RIJ*FN1(NJ,IG)*EXP(- 1AX) ENDIF ENDIF 40 CONTINUE ENDIF ENUC=ENUC+SCALE C IF(NATORB(NI)*NATORB(NJ).EQ.0)KI=0 KR=KR+KI C C ENDIF RETURN END