! Copyright 2014-2021 Kazuya Ishimura ! ! Licensed under the Apache License, Version 2.0 (the "License"); ! you may not use this file except in compliance with the License. ! You may obtain a copy of the License at ! ! http://www.apache.org/licenses/LICENSE-2.0 ! ! Unless required by applicable law or agreed to in writing, software ! distributed under the License is distributed on an "AS IS" BASIS, ! WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. ! See the License for the specific language governing permissions and ! limitations under the License. ! !-------------------------------------------------------------------------- subroutine int2ddpp(phmdint,exfac1,exfac2,xyziq,xzkl,rot,nijkl,nbfijkl) !-------------------------------------------------------------------------- ! ! Calculate (dd|pp) integrals ! ! In : exfac12, exfac34 (exponents and coefficients of primitive pair functions) ! xyziq (x,y,z elements of i and q) ! xzkl (x,z elements of k and l) ! nij, nkl (number of primitive pair functions) ! Out : phmdint (two-electron integral) ! use fmtgrid, only : fgrid, threshtval implicit none integer,intent(in) :: nijkl(2), nbfijkl(4) integer :: ij, kl, igrid, i, j, k, l, ii, ijcycle real(8),parameter :: zero=0.0D+00, one=1.0D+00, sqrtpi4=0.8862269254527580D+00 real(8),parameter :: half=0.5D+00, two=2.0D+00, three=3.0D+00, four=4.0D+00, five=5.0D+00 real(8),parameter :: six=6.0D+00, seven=7.0D+00, eight=8.0D+00, nine=9.0D+00, ten=1.0D+01 real(8),parameter :: p11=1.1D+01, p15=1.5D+01, p45=4.5D+01 real(8),parameter :: sqrt3=1.73205080756888D+00, sqrt3h=8.660254037844386D-01 real(8),intent(in) :: exfac1(5,*), exfac2(5,*) real(8),intent(in) :: xyziq(3,*), xzkl(2), rot(3,3) real(8),intent(out) :: phmdint(6,6,6,6) real(8) :: tval, tval2, tval3, tval4, tval5, tval6, tval7, tval8, tval9, tval10 real(8) :: tinv, ft(0:6) real(8) :: f0(2), f1(2,5), f2(3,5), f3(4,5), f4(5,5), f5(6,3), f6(7), ftw(6,5) real(8) :: r0(10), r1(3,18), r2(6,21), r3(10,16), r4(15,10), r5(21,4), r6(28) real(8) :: ex12, ex34, ex43, ex14, ex41, expq, expq2, expq4, ex3q, ex4q, c12, c34, zip real(8) :: xiq, yiq, ziq, xiq2, yiq2, xyiq, xiq4, yiq4, xyiq2, xiq6, yiq6, x4y2, x2y4 real(8) :: xypq2, zpq, zpq2, zpq3, zpq4, zpq5, fac, ex33q, ex34q, ex44q, zjp real(8) :: pmd, qmd, qmd2, qmd3, qmd4, qmd4x, qmd4y, qmd4xy real(8) :: qx, qz, xx, xz, zz, xxx, xxz, xzz, zzz, xxxx, xxxz, xxzz, xzzz, zzzz real(8) :: eri(6,6,3,3), work(15), f1w(3,4), f2w(6,5), f3w(10,5), f4w(15,5), f5w(21,3) real(8) :: rot2(6,6), rot3(6,5) real(8) :: rrr(15), rxyz(45) ! ! Zero-clear ! r0(1:10) = zero r1(1:3 ,1:18)= zero r2(1:6 ,1:21)= zero r3(1:10,1:16)= zero r4(1:15,1:10)= zero r5(1:21,1:4) = zero r6(1:28) = zero ! do kl= 1,nijkl(2) ex34= exfac2(1,kl) ex43= exfac2(2,kl) ex3q= exfac2(3,kl) ex4q= exfac2(4,kl) c34 = exfac2(5,kl) xiq = xyziq(1,kl) yiq = xyziq(2,kl) ziq = xyziq(3,kl) xiq2= xiq*xiq yiq2= yiq*yiq xyiq= xiq*yiq xiq4= xiq2*xiq2 yiq4= yiq2*yiq2 xyiq2= xiq2*yiq2 xiq6 = xiq4*xiq2 yiq6 = yiq4*yiq2 x4y2 = xiq4*yiq2 x2y4 = xiq2*yiq4 xypq2= xiq2+yiq2 f0(1:2) = zero f1(1:2,1:5)= zero f2(1:3,1:5)= zero f3(1:4,1:5)= zero f4(1:5,1:5)= zero f5(1:6,1:3)= zero f6(1:7) = zero do ij= 1,nijkl(1) ex12= exfac1(1,ij) pmd = exfac1(2,ij) zjp = exfac1(3,ij) zip = exfac1(4,ij) c12 = exfac1(5,ij) ex14= ex12+ex34 zpq = ziq-zip zpq2= zpq*zpq expq= ex12*ex34 tval=(xypq2+zpq2)*expq ! ! Calculate Fm(T) ! if(tval >= threshtval*ex14) then tinv= one/sqrt(tval) ft(0)= c12*sqrtpi4*tinv expq= expq*tinv*tinv ft(1)= ft(0)*expq ft(2)= ft(1)*expq*three ft(3)= ft(2)*expq*five ft(4)= ft(3)*expq*seven ft(5)= ft(4)*expq*nine ft(6)= ft(5)*expq*p11 else ex41= one/sqrt(ex14) tval= tval*ex41*ex41 igrid= int(tval) tval2= tval *tval tval3= tval2*tval tval4= tval2*tval2 tval5= tval2*tval3 tval6= tval3*tval3 tval7= tval4*tval3 tval8= tval4*tval4 tval9= tval4*tval5 tval10=tval5*tval5 do ii= 0,6 ft(ii)= fgrid(0,ii,igrid) +fgrid( 1,ii,igrid)*tval +fgrid( 2,ii,igrid)*tval2 & & +fgrid(3,ii,igrid)*tval3+fgrid( 4,ii,igrid)*tval4 +fgrid( 5,ii,igrid)*tval5 & & +fgrid(6,ii,igrid)*tval6+fgrid( 7,ii,igrid)*tval7 +fgrid( 8,ii,igrid)*tval8 & & +fgrid(9,ii,igrid)*tval9+fgrid(10,ii,igrid)*tval10 enddo fac= c12*ex41 expq= expq*two*ex41*ex41 expq2= expq*expq expq4= expq2*expq2 ft(0)= ft(0)*fac ft(1)= ft(1)*fac*expq ft(2)= ft(2)*fac*expq2 ft(3)= ft(3)*fac*expq2*expq ft(4)= ft(4)*fac*expq4 ft(5)= ft(5)*fac*expq4*expq ft(6)= ft(6)*fac*expq4*expq2 endif zpq3= zpq2*zpq zpq4= zpq2*zpq2 zpq5= zpq2*zpq2*zpq ftw(1,1)= zjp*zip ftw(1,2)= pmd ftw(1,3)= pmd*zjp ftw(1,4)= pmd*zip ftw(1,5)= pmd*pmd do i= 1,5 ftw(2,i)= ftw(1,i)*zpq ftw(3,i)= ftw(1,i)*zpq2 ftw(4,i)= ftw(1,i)*zpq3 ftw(5,i)= ftw(1,i)*zpq4 ftw(6,i)= ftw(1,i)*zpq5 enddo f0(1)= f0(1)+ft(0)*ftw(1,1) f0(2)= f0(2)+ft(0)*ftw(1,2) do i= 1,4 f1(1,i)= f1(1,i)-ft(1)*ftw(1,i) f1(2,i)= f1(2,i)-ft(1)*ftw(2,i) enddo f1(1,5)= f1(1,5)-ft(1)*ftw(1,5) do i= 1,5 f2(1,i)= f2(1,i)+ft(2)*ftw(1,i) f2(2,i)= f2(2,i)+ft(2)*ftw(2,i) f2(3,i)= f2(3,i)+ft(2)*ftw(3,i) enddo do i= 1,5 do j= 1,4 f3(j,i)= f3(j,i)-ft(3)*ftw(j,i) enddo enddo do i= 1,5 do j= 1,5 f4(j,i)= f4(j,i)+ft(4)*ftw(j,i) enddo enddo do i= 1,3 do j= 1,6 f5(j,i)= f5(j,i)-ft(5)*ftw(j,i+2) enddo enddo f6(1)= f6(1)+ft(6)*ftw(1,5) f6(2)= f6(2)+ft(6)*ftw(2,5) f6(3)= f6(3)+ft(6)*ftw(3,5) f6(4)= f6(4)+ft(6)*ftw(4,5) f6(5)= f6(5)+ft(6)*ftw(5,5) f6(6)= f6(6)+ft(6)*ftw(6,5) f6(7)= f6(7)+ft(6)*ftw(6,5)*zpq enddo ! qmd = ex43*c34 qmd2= qmd*ex43 qmd3= qmd*ex43*ex43 qmd4= qmd*ex43*ex43*ex43 ex33q= ex3q*ex3q ex34q= ex3q*ex4q ex44q= ex4q*ex4q qmd4x= qmd4*xiq qmd4y= qmd4*yiq qmd4xy=qmd4*xiq*yiq ! work( 1)= qmd2 work( 2)= qmd*ex33q work( 3)= qmd*ex34q work( 4)= qmd*ex44q work( 5)= ex33q*ex44q*c34 work( 6)= qmd2*ex3q work( 7)= qmd2*ex4q work( 8)= qmd*ex34q*ex3q work( 9)= qmd*ex34q*ex4q work(10)= qmd3 work(11)= qmd2*ex33q work(12)= qmd2*ex34q work(13)= qmd2*ex44q work(14)= qmd3*ex3q work(15)= qmd3*ex4q ! do i= 1,5 r0(i )= r0(i )+f0(1)*work(i) r0(i+5)= r0(i+5)+f0(2)*work(i) enddo ! do i= 1,4 f1w(1,i)= f1(1,i)*xiq f1w(2,i)= f1(1,i)*yiq f1w(3,i)= f1(2,i) enddo do i= 1,4 do j= 1,3 r1(j,i )= r1(j,i )+f1w(j,1)*work(i+5) r1(j,i+4)= r1(j,i+4)+f1w(j,2)*work(i+5) enddo enddo do i= 1,5 do j= 1,3 r1(j,i+ 8)= r1(j,i+ 8)+f1w(j,3)*work(i) r1(j,i+13)= r1(j,i+13)+f1w(j,4)*work(i) enddo enddo ! do i= 1,5 f2w(1,i)= f2(1,i)*xiq2+f1(1,i) f2w(2,i)= f2(1,i)*yiq2+f1(1,i) f2w(3,i)= f2(3,i) +f1(1,i) f2w(4,i)= f2(1,i)*xyiq f2w(5,i)= f2(2,i)*xiq f2w(6,i)= f2(2,i)*yiq enddo do i= 1,4 do j= 1,6 r2(j,i )= r2(j,i )+f2w(j,1)*work(i+9) r2(j,i+ 4)= r2(j,i+ 4)+f2w(j,2)*work(i+9) r2(j,i+ 8)= r2(j,i+ 8)+f2w(j,3)*work(i+5) r2(j,i+12)= r2(j,i+12)+f2w(j,4)*work(i+5) enddo enddo do i= 17,21 do j= 1,6 r2(j,i)= r2(j,i)+f2w(j,5)*work(i-16) enddo enddo ! do i= 1,5 f3w( 1,i)=(f3(1,i)*xiq2+f2(1,i)*three)*xiq f3w( 2,i)=(f3(1,i)*xiq2+f2(1,i) )*yiq f3w( 3,i)=(f3(2,i)*xiq2+f2(2,i) ) f3w( 4,i)=(f3(1,i)*yiq2+f2(1,i) )*xiq f3w( 5,i)=(f3(2,i)*xyiq ) f3w( 6,i)=(f3(3,i) +f2(1,i) )*xiq f3w( 7,i)=(f3(1,i)*yiq2+f2(1,i)*three)*yiq f3w( 8,i)=(f3(2,i)*yiq2+f2(2,i) ) f3w( 9,i)=(f3(3,i) +f2(1,i) )*yiq f3w(10,i)=(f3(4,i) +f2(2,i)*three) enddo do i= 1,2 do j= 1,10 r3(j,i )= r3(j,i )+f3w(j,1)*work(i+13) r3(j,i+2)= r3(j,i+2)+f3w(j,2)*work(i+13) enddo enddo do i= 1,4 do j= 1,10 r3(j,i+ 4)= r3(j,i+ 4)+f3w(j,3)*work(i+9) r3(j,i+ 8)= r3(j,i+ 8)+f3w(j,4)*work(i+9) r3(j,i+12)= r3(j,i+12)+f3w(j,5)*work(i+5) enddo enddo ! do i= 1,5 f4w( 1,i)=(f4(1,i)*xiq4 +f3(1,i)*xiq2*six +f2(1,i)*three) f4w( 2,i)=(f4(1,i)*xiq2 +f3(1,i)*three )*xyiq f4w( 3,i)=(f4(2,i)*xiq2 +f3(2,i)*three )*xiq f4w( 4,i)=(f4(1,i)*xyiq2+f3(1,i)*xiq2+f3(1,i)*yiq2+f2(1,i) ) f4w( 5,i)=(f4(2,i)*xiq2 +f3(2,i) )*yiq f4w( 6,i)=(f4(3,i)*xiq2 +f3(1,i)*xiq2+f3(3,i) +f2(1,i) ) f4w( 7,i)=(f4(1,i)*yiq2 +f3(1,i)*three )*xyiq f4w( 8,i)=(f4(2,i)*yiq2 +f3(2,i) )*xiq f4w( 9,i)=(f4(3,i) +f3(1,i) )*xyiq f4w(10,i)=(f4(4,i) +f3(2,i)*three )*xiq f4w(11,i)=(f4(1,i)*yiq4 +f3(1,i)*yiq2*six +f2(1,i)*three) f4w(12,i)=(f4(2,i)*yiq2 +f3(2,i)*three )*yiq f4w(13,i)=(f4(3,i)*yiq2 +f3(1,i)*yiq2+f3(3,i) +f2(1,i) ) f4w(14,i)=(f4(4,i) +f3(2,i)*three )*yiq f4w(15,i)=(f4(5,i) +f3(3,i)*six +f2(1,i)*three) enddo do j= 1,15 r4(j,1)= r4(j,1)+f4w(j,1)*qmd4 r4(j,2)= r4(j,2)+f4w(j,2)*qmd4 enddo do i= 1,2 do j= 1,15 r4(j,i+2)= r4(j,i+2)+f4w(j,3)*work(i+13) r4(j,i+4)= r4(j,i+4)+f4w(j,4)*work(i+13) enddo enddo do i= 7,10 do j= 1,15 r4(j,i)= r4(j,i)+f4w(j,5)*work(i+3) enddo enddo ! do i= 1,3 f5w( 1,i)=(f5(1,i)*xiq4 +f4(1,i+2)*xiq2*ten +f3(1,i+2)*p15 )*xiq f5w( 2,i)=(f5(1,i)*xiq4 +f4(1,i+2)*xiq2*six +f3(1,i+2)*three)*yiq f5w( 3,i)=(f5(2,i)*xiq4 +f4(2,i+2)*xiq2*six +f3(2,i+2)*three) f5w( 4,i)=(f5(1,i)*xyiq2+f4(1,i+2)*xiq2+f4(1,i+2)*yiq2*three+f3(1,i+2)*three)*xiq f5w( 5,i)=(f5(2,i)*xiq2 +f4(2,i+2)*three )*xyiq f5w( 6,i)=(f5(3,i)*xiq2 +f4(1,i+2)*xiq2+f4(3,i+2)*three +f3(1,i+2)*three)*xiq f5w( 7,i)=(f5(1,i)*xyiq2+f4(1,i+2)*xiq2*three+f4(1,i+2)*yiq2+f3(1,i+2)*three)*yiq f5w( 8,i)=(f5(2,i)*xyiq2+f4(2,i+2)*xiq2+f4(2,i+2)*yiq2 +f3(2,i+2) ) f5w( 9,i)=(f5(3,i)*xiq2 +f4(1,i+2)*xiq2+f4(3,i+2) +f3(1,i+2) )*yiq f5w(10,i)=(f5(4,i)*xiq2 +f4(2,i+2)*xiq2*three+f4(4,i+2) +f3(2,i+2)*three) f5w(11,i)=(f5(1,i)*yiq4 +f4(1,i+2)*yiq2*six +f3(1,i+2)*three)*xiq f5w(12,i)=(f5(2,i)*yiq2 +f4(2,i+2)*three )*xyiq f5w(13,i)=(f5(3,i)*yiq2 +f4(1,i+2)*yiq2+f4(3,i+2) +f3(1,i+2) )*xiq f5w(14,i)=(f5(4,i) +f4(2,i+2)*three )*xyiq f5w(15,i)=(f5(5,i) +f4(3,i+2)*six +f3(1,i+2)*three)*xiq f5w(16,i)=(f5(1,i)*yiq4 +f4(1,i+2)*yiq2*ten +f3(1,i+2)*p15 )*yiq f5w(17,i)=(f5(2,i)*yiq4 +f4(2,i+2)*yiq2*six +f3(2,i+2)*three) f5w(18,i)=(f5(3,i)*yiq2 +f4(1,i+2)*yiq2+f4(3,i+2)*three +f3(1,i+2)*three)*yiq f5w(19,i)=(f5(4,i)*yiq2 +f4(2,i+2)*yiq2*three+f4(4,i+2) +f3(2,i+2)*three) f5w(20,i)=(f5(5,i) +f4(3,i+2)*six +f3(1,i+2)*three)*yiq f5w(21,i)=(f5(6,i) +f4(4,i+2)*ten +f3(2,i+2)*p15 ) enddo do j= 1,21 r5(j,1)= r5(j,1)+f5w(j,1)*qmd4 r5(j,2)= r5(j,2)+f5w(j,2)*qmd4 r5(j,3)= r5(j,3)+f5w(j,3)*work(14) r5(j,4)= r5(j,4)+f5w(j,3)*work(15) enddo ! r6( 1)= r6( 1)+(f6(1)*xiq6+f5(1,3)*xiq4*p15+f4(1,5)*xiq2*p45+f3(1,5)*p15)*qmd4 r6( 2)= r6( 2)+(f6(1)*xiq4+f5(1,3)*xiq2*ten+f4(1,5)*p15)*qmd4xy r6( 3)= r6( 3)+(f6(2)*xiq4+f5(2,3)*xiq2*ten+f4(2,5)*p15)*qmd4x r6( 4)= r6( 4)+(f6(1)*x4y2+f5(1,3)*xiq4+f5(1,3)*xyiq2*six+f4(1,5)*xiq2*six & & +f4(1,5)*yiq2*three+f3(1,5)*three)*qmd4 r6( 5)= r6( 5)+(f6(2)*xiq4+f5(2,3)*xiq2*six+f4(2,5)*three)*qmd4y r6( 6)= r6( 6)+(f6(3)*xiq4+f5(1,3)*xiq4+f5(3,3)*xiq2*six+f4(1,5)*xiq2*six & & +f4(3,5)*three+f3(1,5)*three)*qmd4 r6( 7)= r6( 7)+(f6(1)*xyiq2+f5(1,3)*xiq2*three+f5(1,3)*yiq2*three+f4(1,5)*nine)*qmd4xy r6( 8)= r6( 8)+(f6(2)*xyiq2+f5(2,3)*xiq2+f5(2,3)*yiq2*three+f4(2,5)*three)*qmd4x r6( 9)= r6( 9)+(f6(3)*xiq2+f5(1,3)*xiq2+f5(3,3)*three+f4(1,5)*three)*qmd4xy r6(10)= r6(10)+(f6(4)*xiq2+f5(2,3)*xiq2*three+f5(4,3)*three+f4(2,5)*nine)*qmd4x r6(11)= r6(11)+(f6(1)*x2y4+f5(1,3)*xyiq2*six+f5(1,3)*yiq4+f4(1,5)*xiq2*three & & +f4(1,5)*yiq2*six+f3(1,5)*three)*qmd4 r6(12)= r6(12)+(f6(2)*xyiq2+f5(2,3)*xiq2*three+f5(2,3)*yiq2+f4(2,5)*three)*qmd4y r6(13)= r6(13)+(f6(3)*xyiq2+f5(1,3)*xyiq2+f5(3,3)*xiq2+f5(3,3)*yiq2+f4(1,5)*xiq2 & & +f4(1,5)*yiq2+f4(3,5)+f3(1,5))*qmd4 r6(14)= r6(14)+(f6(4)*xiq2+f5(2,3)*xiq2*three+f5(4,3)+f4(2,5)*three)*qmd4y r6(15)= r6(15)+(f6(5)*xiq2+f5(3,3)*xiq2*six+f5(5,3)+f4(1,5)*xiq2*three+f4(3,5)*six & & +f3(1,5)*three)*qmd4 r6(16)= r6(16)+(f6(1)*yiq4+f5(1,3)*yiq2*ten+f4(1,5)*p15)*qmd4xy r6(17)= r6(17)+(f6(2)*yiq4+f5(2,3)*yiq2*six+f4(2,5)*three)*qmd4x r6(18)= r6(18)+(f6(3)*yiq2+f5(1,3)*yiq2+f5(3,3)*three+f4(1,5)*three)*qmd4xy r6(19)= r6(19)+(f6(4)*yiq2+f5(2,3)*yiq2*three+f5(4,3)+f4(2,5)*three)*qmd4x r6(20)= r6(20)+(f6(5)+f5(3,3)*six+f4(1,5)*three)*qmd4xy r6(21)= r6(21)+(f6(6)+f5(4,3)*ten+f4(2,5)*p15)*qmd4x r6(22)= r6(22)+(f6(1)*yiq6+f5(1,3)*yiq4*p15+f4(1,5)*yiq2*p45+f3(1,5)*p15)*qmd4 r6(23)= r6(23)+(f6(2)*yiq4+f5(2,3)*yiq2*ten+f4(2,5)*p15)*qmd4y r6(24)= r6(24)+(f6(3)*yiq4+f5(1,3)*yiq4+f5(3,3)*yiq2*six+f4(1,5)*yiq2*six & & +f4(3,5)*three+f3(1,5)*three)*qmd4 r6(25)= r6(25)+(f6(4)*yiq2+f5(2,3)*yiq2*three+f5(4,3)*three+f4(2,5)*nine)*qmd4y r6(26)= r6(26)+(f6(5)*yiq2+f5(3,3)*yiq2*six+f5(5,3)+f4(1,5)*yiq2*three+f4(3,5)*six & & +f3(1,5)*three)*qmd4 r6(27)= r6(27)+(f6(6)+f5(4,3)*ten+f4(2,5)*p15)*qmd4y r6(28)= r6(28)+(f6(7)+f5(5,3)*p15+f4(3,5)*p45+f3(1,5)*p15)*qmd4 enddo ! qx= xzkl(1) qz= xzkl(2) xx= qx*qx xz= qx*qz zz= qz*qz xxx= qx*qx*qx xxz= qx*qx*qz xzz= qx*qz*qz zzz= qz*qz*qz xxxx= xx*xx xxxz= xx*xz xxzz= xx*zz xzzz= xz*zz zzzz= zz*zz ijcycle= 0 do i= 1,3 do j= 1,3 ijcycle= ijcycle+1 select case(ijcycle) case(1) rrr( 1)=r6(1)+r4(1,2)+r4(1,7)*six+r2(1,5)*six+r2(1,17)*three+r0(6)*three rrr( 2)=r6(2)+r4(2,2)+r4(2,7)*three+r2(4,5)*three rrr( 3)=r6(3)+r4(3,2)+r4(3,7)*three+r2(5,5)*three rrr( 4)=r6(4)+r4(4,2)+r4(1,7)+r4(4,7)+r2(1,5)+r2(2,5)+r2(1,17)+r0(6) rrr( 5)=r6(5)+r4(5,2)+r4(5,7)+r2(6,5) rrr( 6)=r6(6)+r4(6,2)+r4(1,7)+r4(6,7)+r2(1,5)+r2(3,5)+r2(1,17)+r0(6) rrr( 7)=r6(7)+r4(7,2)+r4(2,7)*three+r2(4,5)*three rrr( 8)=r6(8)+r4(8,2)+r4(3,7)+r2(5,5) rrr( 9)=r6(9)+r4(9,2)+r4(2,7)+r2(4,5) rrr(10)=r6(10)+r4(10,2)+r4(3,7)*three+r2(5,5)*three rrr(11)=r6(11)+r4(11,2)+r4(4,7)*six+r2(2,5)*six+r2(1,17)*three+r0(6)*three rrr(12)=r6(12)+r4(12,2)+r4(5,7)*three+r2(6,5)*three rrr(13)=r6(13)+r4(13,2)+r4(4,7)+r4(6,7)+r2(2,5)+r2(3,5)+r2(1,17)+r0(6) rrr(14)=r6(14)+r4(14,2)+r4(5,7)*three+r2(6,5)*three rrr(15)=r6(15)+r4(15,2)+r4(6,7)*six+r2(3,5)*six+r2(1,17)*three+r0(6)*three rxyz( 1)=+r5(1,3)+r3(1,3)+r3(1,13)*three+r1(1,5)*three rxyz( 2)=+r5(1,4)+r3(1,4)+r3(1,14)*three+r1(1,6)*three rxyz( 3)=+r4(1,8)+r2(1,6)+r2(1,18)+r0(7) rxyz( 4)=+r4(1,9)+r2(1,7)+r2(1,19)+r0(8) rxyz( 5)=+r4(1,10)+r2(1,8)+r2(1,20)+r0(9) rxyz( 6)=+r3(1,15)+r1(1,7) rxyz( 7)=+r3(1,16)+r1(1,8) rxyz( 8)=+r2(1,21)+r0(10) rxyz( 9)=+r5(4,3)+r3(4,3)+r3(1,13)+r1(1,5) rxyz(10)=+r5(4,4)+r3(4,4)+r3(1,14)+r1(1,6) rxyz(11)=+r4(4,10)+r2(2,8)+r2(1,20)+r0(9) rxyz(12)=+r5(6,3)+r3(6,3)+r3(1,13)+r1(1,5) rxyz(13)=+r5(6,4)+r3(6,4)+r3(1,14)+r1(1,6) rxyz(14)=+r5(3,3)+r3(3,3)+r3(3,13)+r1(3,5) rxyz(15)=+r5(3,4)+r3(3,4)+r3(3,14)+r1(3,6) rxyz(16)=+r4(6,8)+r2(3,6)+r2(1,18)+r0(7) rxyz(17)=+r4(6,9)+r2(3,7)+r2(1,19)+r0(8) rxyz(18)=+r4(6,10)+r2(3,8)+r2(1,20)+r0(9) rxyz(19)=+r4(3,8)+r2(5,6) rxyz(20)=+r4(3,9)*two+r2(5,7)*two rxyz(21)=+r4(3,10)+r2(5,8) rxyz(22)=+r3(3,15)+r1(3,7) rxyz(23)=+r3(3,16)+r1(3,8) rxyz(24)=+r5(2,3)+r3(2,3)+r3(2,13)+r1(2,5) rxyz(25)=+r5(2,4)+r3(2,4)+r3(2,14)+r1(2,6) rxyz(26)=+r4(2,8)+r2(4,6) rxyz(27)=+r4(2,9)+r2(4,7) rxyz(28)=+r4(2,10)+r2(4,8) rxyz(29)=+r3(2,16)+r1(2,8) rxyz(30)=+r5(5,3)+r3(5,3) rxyz(31)=+r5(5,4)+r3(5,4) rxyz(32)=+r4(5,8)+r2(6,6) rxyz(33)=+r4(5,9)+r2(6,7) rxyz(34)=+r4(5,10)+r2(6,8) rxyz(35)=+r4(4,8)+r2(2,6)+r2(1,18)+r0(7) rxyz(36)=+r5(8,3)+r3(8,3)+r3(3,13)+r1(3,5) rxyz(37)=+r5(8,4)+r3(8,4)+r3(3,14)+r1(3,6) rxyz(38)=+r5(7,3)+r3(7,3)+r3(2,13)*three+r1(2,5)*three rxyz(39)=+r5(7,4)+r3(7,4)+r3(2,14)*three+r1(2,6)*three rxyz(40)=+r5(10,3)+r3(10,3)+r3(3,13)*three+r1(3,5)*three rxyz(41)=+r5(10,4)+r3(10,4)+r3(3,14)*three+r1(3,6)*three rxyz(42)=+r5(9,3)+r3(9,3)+r3(2,13)+r1(2,5) rxyz(43)=+r5(9,4)+r3(9,4)+r3(2,14)+r1(2,6) rxyz(44)=+r4(4,9)+r2(2,7)+r2(1,19)+r0(8) rxyz(45)=+r3(2,15)+r1(2,7) case(2) rrr( 1)= r6(2)+r4(2,7)*six+r2(4,17)*three rrr( 2)= r6(4)+r4(4,7)*three rrr( 3)= r6(5)+r4(5,7)*three rrr( 4)= r6(7)+r4(2,7)+r4(7,7)+r2(4,17) rrr( 5)= r6(8)+r4(8,7) rrr( 6)= r6(9)+r4(2,7)+r4(9,7)+r2(4,17) rrr( 7)= r6(11)+r4(4,7)*three rrr( 8)= r6(12)+r4(5,7) rrr( 9)= r6(13)+r4(4,7) rrr(10)= r6(14)+r4(5,7)*three rrr(11)= r6(16)+r4(7,7)*six+r2(4,17)*three rrr(12)= r6(17)+r4(8,7)*three rrr(13)= r6(18)+r4(7,7)+r4(9,7)+r2(4,17) rrr(14)= r6(19)+r4(8,7)*three rrr(15)= r6(20)+r4(9,7)*six+r2(4,17)*three rxyz( 1)=+r5(2,3)+r3(2,13)*three rxyz( 2)=+r5(2,4)+r3(2,14)*three rxyz( 3)=+r4(2,8)+r2(4,18) rxyz( 4)=+r4(2,9)+r2(4,19) rxyz( 5)=+r4(2,10)+r2(4,20) rxyz( 6)=+r3(2,15) rxyz( 7)=+r3(2,16) rxyz( 8)=+r2(4,21) rxyz( 9)=+r5(7,3)+r3(2,13) rxyz(10)=+r5(7,4)+r3(2,14) rxyz(11)=+r4(7,10)+r2(4,20) rxyz(12)=+r5(9,3)+r3(2,13) rxyz(13)=+r5(9,4)+r3(2,14) rxyz(14)=+r5(5,3)+r3(5,13) rxyz(15)=+r5(5,4)+r3(5,14) rxyz(16)=+r4(9,8)+r2(4,18) rxyz(17)=+r4(9,9)+r2(4,19) rxyz(18)=+r4(9,10)+r2(4,20) rxyz(19)=+r4(5,8) rxyz(20)=+r4(5,9)*two rxyz(21)=+r4(5,10) rxyz(22)=+r3(5,15) rxyz(23)=+r3(5,16) rxyz(24)=+r5(4,3)+r3(4,13) rxyz(25)=+r5(4,4)+r3(4,14) rxyz(26)=+r4(4,8) rxyz(27)=+r4(4,9) rxyz(28)=+r4(4,10) rxyz(29)=+r3(4,16) rxyz(30)=+r5(8,3) rxyz(31)=+r5(8,4) rxyz(32)=+r4(8,8) rxyz(33)=+r4(8,9) rxyz(34)=+r4(8,10) rxyz(35)=+r4(7,8)+r2(4,18) rxyz(36)=+r5(12,3)+r3(5,13) rxyz(37)=+r5(12,4)+r3(5,14) rxyz(38)=+r5(11,3)+r3(4,13)*three rxyz(39)=+r5(11,4)+r3(4,14)*three rxyz(40)=+r5(14,3)+r3(5,13)*three rxyz(41)=+r5(14,4)+r3(5,14)*three rxyz(42)=+r5(13,3)+r3(4,13) rxyz(43)=+r5(13,4)+r3(4,14) rxyz(44)=+r4(7,9)+r2(4,19) rxyz(45)=+r3(4,15) case(3) rrr( 1)= r6(3)-r5(1,1)+r4(3,7)*six-r3(1,5)*six+r2(5,17)*three-r1(1,9)*three rrr( 2)= r6(5)-r5(2,1)+r4(5,7)*three-r3(2,5)*three rrr( 3)= r6(6)-r5(3,1)+r4(6,7)*three-r3(3,5)*three rrr( 4)= r6(8)-r5(4,1)+r4(3,7)+r4(8,7)-r3(1,5)-r3(4,5)+r2(5,17)-r1(1,9) rrr( 5)= r6(9)-r5(5,1)+r4(9,7)-r3(5,5) rrr( 6)= r6(10)-r5(6,1)+r4(3,7)+r4(10,7)-r3(1,5)-r3(6,5)+r2(5,17)-r1(1,9) rrr( 7)= r6(12)-r5(7,1)+r4(5,7)*three-r3(2,5)*three rrr( 8)= r6(13)-r5(8,1)+r4(6,7)-r3(3,5) rrr( 9)= r6(14)-r5(9,1)+r4(5,7)-r3(2,5) rrr(10)= r6(15)-r5(10,1)+r4(6,7)*three-r3(3,5)*three rrr(11)= r6(17)-r5(11,1)+r4(8,7)*six-r3(4,5)*six+r2(5,17)*three-r1(1,9)*three rrr(12)= r6(18)-r5(12,1)+r4(9,7)*three-r3(5,5)*three rrr(13)= r6(19)-r5(13,1)+r4(8,7)+r4(10,7)-r3(4,5)-r3(6,5)+r2(5,17)-r1(1,9) rrr(14)= r6(20)-r5(14,1)+r4(9,7)*three-r3(5,5)*three rrr(15)= r6(21)-r5(15,1)+r4(10,7)*six-r3(6,5)*six+r2(5,17)*three-r1(1,9)*three rxyz( 1)=+r5(3,3)-r4(1,3)+r3(3,13)*three-r2(1,9)*three rxyz( 2)=+r5(3,4)-r4(1,4)+r3(3,14)*three-r2(1,10)*three rxyz( 3)=+r4(3,8)-r3(1,6)+r2(5,18)-r1(1,10) rxyz( 4)=+r4(3,9)-r3(1,7)+r2(5,19)-r1(1,11) rxyz( 5)=+r4(3,10)-r3(1,8)+r2(5,20)-r1(1,12) rxyz( 6)=+r3(3,15)-r2(1,11) rxyz( 7)=+r3(3,16)-r2(1,12) rxyz( 8)=+r2(5,21)-r1(1,13) rxyz( 9)=+r5(8,3)-r4(4,3)+r3(3,13)-r2(1,9) rxyz(10)=+r5(8,4)-r4(4,4)+r3(3,14)-r2(1,10) rxyz(11)=+r4(8,10)-r3(4,8)+r2(5,20)-r1(1,12) rxyz(12)=+r5(10,3)-r4(6,3)+r3(3,13)-r2(1,9) rxyz(13)=+r5(10,4)-r4(6,4)+r3(3,14)-r2(1,10) rxyz(14)=+r5(6,3)-r4(3,3)+r3(6,13)-r2(5,9) rxyz(15)=+r5(6,4)-r4(3,4)+r3(6,14)-r2(5,10) rxyz(16)=+r4(10,8)-r3(6,6)+r2(5,18)-r1(1,10) rxyz(17)=+r4(10,9)-r3(6,7)+r2(5,19)-r1(1,11) rxyz(18)=+r4(10,10)-r3(6,8)+r2(5,20)-r1(1,12) rxyz(19)=+r4(6,8)-r3(3,6) rxyz(20)=+r4(6,9)*two-r3(3,7)*two rxyz(21)=+r4(6,10)-r3(3,8) rxyz(22)=+r3(6,15)-r2(5,11) rxyz(23)=+r3(6,16)-r2(5,12) rxyz(24)=+r5(5,3)-r4(2,3)+r3(5,13)-r2(4,9) rxyz(25)=+r5(5,4)-r4(2,4)+r3(5,14)-r2(4,10) rxyz(26)=+r4(5,8)-r3(2,6) rxyz(27)=+r4(5,9)-r3(2,7) rxyz(28)=+r4(5,10)-r3(2,8) rxyz(29)=+r3(5,16)-r2(4,12) rxyz(30)=+r5(9,3)-r4(5,3) rxyz(31)=+r5(9,4)-r4(5,4) rxyz(32)=+r4(9,8)-r3(5,6) rxyz(33)=+r4(9,9)-r3(5,7) rxyz(34)=+r4(9,10)-r3(5,8) rxyz(35)=+r4(8,8)-r3(4,6)+r2(5,18)-r1(1,10) rxyz(36)=+r5(13,3)-r4(8,3)+r3(6,13)-r2(5,9) rxyz(37)=+r5(13,4)-r4(8,4)+r3(6,14)-r2(5,10) rxyz(38)=+r5(12,3)-r4(7,3)+r3(5,13)*three-r2(4,9)*three rxyz(39)=+r5(12,4)-r4(7,4)+r3(5,14)*three-r2(4,10)*three rxyz(40)=+r5(15,3)-r4(10,3)+r3(6,13)*three-r2(5,9)*three rxyz(41)=+r5(15,4)-r4(10,4)+r3(6,14)*three-r2(5,10)*three rxyz(42)=+r5(14,3)-r4(9,3)+r3(5,13)-r2(4,9) rxyz(43)=+r5(14,4)-r4(9,4)+r3(5,14)-r2(4,10) rxyz(44)=+r4(8,9)-r3(4,7)+r2(5,19)-r1(1,11) rxyz(45)=+r3(5,15)-r2(4,11) case(4) do k= 1,6 do l= 1,6 eri(l,k,1,2)= eri(l,k,2,1) enddo enddo cycle case(5) rrr( 1)= r6(4)+r4(1,2)+r4(4,7)*six+r2(1,5)*six+r2(2,17)*three+r0(6)*three rrr( 2)= r6(7)+r4(2,2)+r4(7,7)*three+r2(4,5)*three rrr( 3)= r6(8)+r4(3,2)+r4(8,7)*three+r2(5,5)*three rrr( 4)= r6(11)+r4(4,2)+r4(4,7)+r4(11,7)+r2(1,5)+r2(2,5)+r2(2,17)+r0(6) rrr( 5)= r6(12)+r4(5,2)+r4(12,7)+r2(6,5) rrr( 6)= r6(13)+r4(6,2)+r4(4,7)+r4(13,7)+r2(1,5)+r2(3,5)+r2(2,17)+r0(6) rrr( 7)= r6(16)+r4(7,2)+r4(7,7)*three+r2(4,5)*three rrr( 8)= r6(17)+r4(8,2)+r4(8,7)+r2(5,5) rrr( 9)= r6(18)+r4(9,2)+r4(7,7)+r2(4,5) rrr(10)= r6(19)+r4(10,2)+r4(8,7)*three+r2(5,5)*three rrr(11)= r6(22)+r4(11,2)+r4(11,7)*six+r2(2,5)*six+r2(2,17)*three+r0(6)*three rrr(12)= r6(23)+r4(12,2)+r4(12,7)*three+r2(6,5)*three rrr(13)= r6(24)+r4(13,2)+r4(11,7)+r4(13,7)+r2(2,5)+r2(3,5)+r2(2,17)+r0(6) rrr(14)= r6(25)+r4(14,2)+r4(12,7)*three+r2(6,5)*three rrr(15)= r6(26)+r4(15,2)+r4(13,7)*six+r2(3,5)*six+r2(2,17)*three+r0(6)*three rxyz( 1)=+r5(4,3)+r3(1,3)+r3(4,13)*three+r1(1,5)*three rxyz( 2)=+r5(4,4)+r3(1,4)+r3(4,14)*three+r1(1,6)*three rxyz( 3)=+r4(4,8)+r2(1,6)+r2(2,18)+r0(7) rxyz( 4)=+r4(4,9)+r2(1,7)+r2(2,19)+r0(8) rxyz( 5)=+r4(4,10)+r2(1,8)+r2(2,20)+r0(9) rxyz( 6)=+r3(4,15)+r1(1,7) rxyz( 7)=+r3(4,16)+r1(1,8) rxyz( 8)=+r2(2,21)+r0(10) rxyz( 9)=+r5(11,3)+r3(4,3)+r3(4,13)+r1(1,5) rxyz(10)=+r5(11,4)+r3(4,4)+r3(4,14)+r1(1,6) rxyz(11)=+r4(11,10)+r2(2,8)+r2(2,20)+r0(9) rxyz(12)=+r5(13,3)+r3(6,3)+r3(4,13)+r1(1,5) rxyz(13)=+r5(13,4)+r3(6,4)+r3(4,14)+r1(1,6) rxyz(14)=+r5(8,3)+r3(3,3)+r3(8,13)+r1(3,5) rxyz(15)=+r5(8,4)+r3(3,4)+r3(8,14)+r1(3,6) rxyz(16)=+r4(13,8)+r2(3,6)+r2(2,18)+r0(7) rxyz(17)=+r4(13,9)+r2(3,7)+r2(2,19)+r0(8) rxyz(18)=+r4(13,10)+r2(3,8)+r2(2,20)+r0(9) rxyz(19)=+r4(8,8)+r2(5,6) rxyz(20)=+r4(8,9)*two+r2(5,7)*two rxyz(21)=+r4(8,10)+r2(5,8) rxyz(22)=+r3(8,15)+r1(3,7) rxyz(23)=+r3(8,16)+r1(3,8) rxyz(24)=+r5(7,3)+r3(2,3)+r3(7,13)+r1(2,5) rxyz(25)=+r5(7,4)+r3(2,4)+r3(7,14)+r1(2,6) rxyz(26)=+r4(7,8)+r2(4,6) rxyz(27)=+r4(7,9)+r2(4,7) rxyz(28)=+r4(7,10)+r2(4,8) rxyz(29)=+r3(7,16)+r1(2,8) rxyz(30)=+r5(12,3)+r3(5,3) rxyz(31)=+r5(12,4)+r3(5,4) rxyz(32)=+r4(12,8)+r2(6,6) rxyz(33)=+r4(12,9)+r2(6,7) rxyz(34)=+r4(12,10)+r2(6,8) rxyz(35)=+r4(11,8)+r2(2,6)+r2(2,18)+r0(7) rxyz(36)=+r5(17,3)+r3(8,3)+r3(8,13)+r1(3,5) rxyz(37)=+r5(17,4)+r3(8,4)+r3(8,14)+r1(3,6) rxyz(38)=+r5(16,3)+r3(7,3)+r3(7,13)*three+r1(2,5)*three rxyz(39)=+r5(16,4)+r3(7,4)+r3(7,14)*three+r1(2,6)*three rxyz(40)=+r5(19,3)+r3(10,3)+r3(8,13)*three+r1(3,5)*three rxyz(41)=+r5(19,4)+r3(10,4)+r3(8,14)*three+r1(3,6)*three rxyz(42)=+r5(18,3)+r3(9,3)+r3(7,13)+r1(2,5) rxyz(43)=+r5(18,4)+r3(9,4)+r3(7,14)+r1(2,6) rxyz(44)=+r4(11,9)+r2(2,7)+r2(2,19)+r0(8) rxyz(45)=+r3(7,15)+r1(2,7) case(6) rrr( 1)= r6(5)-r5(2,1)+r4(5,7)*six-r3(2,5)*six+r2(6,17)*three-r1(2,9)*three rrr( 2)= r6(8)-r5(4,1)+r4(8,7)*three-r3(4,5)*three rrr( 3)= r6(9)-r5(5,1)+r4(9,7)*three-r3(5,5)*three rrr( 4)= r6(12)-r5(7,1)+r4(5,7)+r4(12,7)-r3(2,5)-r3(7,5)+r2(6,17)-r1(2,9) rrr( 5)= r6(13)-r5(8,1)+r4(13,7)-r3(8,5) rrr( 6)= r6(14)-r5(9,1)+r4(5,7)+r4(14,7)-r3(2,5)-r3(9,5)+r2(6,17)-r1(2,9) rrr( 7)= r6(17)-r5(11,1)+r4(8,7)*three-r3(4,5)*three rrr( 8)= r6(18)-r5(12,1)+r4(9,7)-r3(5,5) rrr( 9)= r6(19)-r5(13,1)+r4(8,7)-r3(4,5) rrr(10)= r6(20)-r5(14,1)+r4(9,7)*three-r3(5,5)*three rrr(11)= r6(23)-r5(16,1)+r4(12,7)*six-r3(7,5)*six+r2(6,17)*three-r1(2,9)*three rrr(12)= r6(24)-r5(17,1)+r4(13,7)*three-r3(8,5)*three rrr(13)= r6(25)-r5(18,1)+r4(12,7)+r4(14,7)-r3(7,5)-r3(9,5)+r2(6,17)-r1(2,9) rrr(14)= r6(26)-r5(19,1)+r4(13,7)*three-r3(8,5)*three rrr(15)= r6(27)-r5(20,1)+r4(14,7)*six-r3(9,5)*six+r2(6,17)*three-r1(2,9)*three rxyz( 1)=+r5(5,3)-r4(2,3)+r3(5,13)*three-r2(4,9)*three rxyz( 2)=+r5(5,4)-r4(2,4)+r3(5,14)*three-r2(4,10)*three rxyz( 3)=+r4(5,8)-r3(2,6)+r2(6,18)-r1(2,10) rxyz( 4)=+r4(5,9)-r3(2,7)+r2(6,19)-r1(2,11) rxyz( 5)=+r4(5,10)-r3(2,8)+r2(6,20)-r1(2,12) rxyz( 6)=+r3(5,15)-r2(4,11) rxyz( 7)=+r3(5,16)-r2(4,12) rxyz( 8)=+r2(6,21)-r1(2,13) rxyz( 9)=+r5(12,3)-r4(7,3)+r3(5,13)-r2(4,9) rxyz(10)=+r5(12,4)-r4(7,4)+r3(5,14)-r2(4,10) rxyz(11)=+r4(12,10)-r3(7,8)+r2(6,20)-r1(2,12) rxyz(12)=+r5(14,3)-r4(9,3)+r3(5,13)-r2(4,9) rxyz(13)=+r5(14,4)-r4(9,4)+r3(5,14)-r2(4,10) rxyz(14)=+r5(9,3)-r4(5,3)+r3(9,13)-r2(6,9) rxyz(15)=+r5(9,4)-r4(5,4)+r3(9,14)-r2(6,10) rxyz(16)=+r4(14,8)-r3(9,6)+r2(6,18)-r1(2,10) rxyz(17)=+r4(14,9)-r3(9,7)+r2(6,19)-r1(2,11) rxyz(18)=+r4(14,10)-r3(9,8)+r2(6,20)-r1(2,12) rxyz(19)=+r4(9,8)-r3(5,6) rxyz(20)=+r4(9,9)*two-r3(5,7)*two rxyz(21)=+r4(9,10)-r3(5,8) rxyz(22)=+r3(9,15)-r2(6,11) rxyz(23)=+r3(9,16)-r2(6,12) rxyz(24)=+r5(8,3)-r4(4,3)+r3(8,13)-r2(2,9) rxyz(25)=+r5(8,4)-r4(4,4)+r3(8,14)-r2(2,10) rxyz(26)=+r4(8,8)-r3(4,6) rxyz(27)=+r4(8,9)-r3(4,7) rxyz(28)=+r4(8,10)-r3(4,8) rxyz(29)=+r3(8,16)-r2(2,12) rxyz(30)=+r5(13,3)-r4(8,3) rxyz(31)=+r5(13,4)-r4(8,4) rxyz(32)=+r4(13,8)-r3(8,6) rxyz(33)=+r4(13,9)-r3(8,7) rxyz(34)=+r4(13,10)-r3(8,8) rxyz(35)=+r4(12,8)-r3(7,6)+r2(6,18)-r1(2,10) rxyz(36)=+r5(18,3)-r4(12,3)+r3(9,13)-r2(6,9) rxyz(37)=+r5(18,4)-r4(12,4)+r3(9,14)-r2(6,10) rxyz(38)=+r5(17,3)-r4(11,3)+r3(8,13)*three-r2(2,9)*three rxyz(39)=+r5(17,4)-r4(11,4)+r3(8,14)*three-r2(2,10)*three rxyz(40)=+r5(20,3)-r4(14,3)+r3(9,13)*three-r2(6,9)*three rxyz(41)=+r5(20,4)-r4(14,4)+r3(9,14)*three-r2(6,10)*three rxyz(42)=+r5(19,3)-r4(13,3)+r3(8,13)-r2(2,9) rxyz(43)=+r5(19,4)-r4(13,4)+r3(8,14)-r2(2,10) rxyz(44)=+r4(12,9)-r3(7,7)+r2(6,19)-r1(2,11) rxyz(45)=+r3(8,15)-r2(2,11) case(7) rrr( 1)= r6(3)-r5(1,2)+r4(3,7)*six-r3(1,9)*six+r2(5,17)*three-r1(1,14)*three rrr( 2)= r6(5)-r5(2,2)+r4(5,7)*three-r3(2,9)*three rrr( 3)= r6(6)-r5(3,2)+r4(6,7)*three-r3(3,9)*three rrr( 4)= r6(8)-r5(4,2)+r4(3,7)+r4(8,7)-r3(1,9)-r3(4,9)+r2(5,17)-r1(1,14) rrr( 5)= r6(9)-r5(5,2)+r4(9,7)-r3(5,9) rrr( 6)= r6(10)-r5(6,2)+r4(3,7)+r4(10,7)-r3(1,9)-r3(6,9)+r2(5,17)-r1(1,14) rrr( 7)= r6(12)-r5(7,2)+r4(5,7)*three-r3(2,9)*three rrr( 8)= r6(13)-r5(8,2)+r4(6,7)-r3(3,9) rrr( 9)= r6(14)-r5(9,2)+r4(5,7)-r3(2,9) rrr(10)= r6(15)-r5(10,2)+r4(6,7)*three-r3(3,9)*three rrr(11)= r6(17)-r5(11,2)+r4(8,7)*six-r3(4,9)*six+r2(5,17)*three-r1(1,14)*three rrr(12)= r6(18)-r5(12,2)+r4(9,7)*three-r3(5,9)*three rrr(13)= r6(19)-r5(13,2)+r4(8,7)+r4(10,7)-r3(4,9)-r3(6,9)+r2(5,17)-r1(1,14) rrr(14)= r6(20)-r5(14,2)+r4(9,7)*three-r3(5,9)*three rrr(15)= r6(21)-r5(15,2)+r4(10,7)*six-r3(6,9)*six+r2(5,17)*three-r1(1,14)*three rxyz( 1)=+r5(3,3)-r4(1,5)+r3(3,13)*three-r2(1,13)*three rxyz( 2)=+r5(3,4)-r4(1,6)+r3(3,14)*three-r2(1,14)*three rxyz( 3)=+r4(3,8)-r3(1,10)+r2(5,18)-r1(1,15) rxyz( 4)=+r4(3,9)-r3(1,11)+r2(5,19)-r1(1,16) rxyz( 5)=+r4(3,10)-r3(1,12)+r2(5,20)-r1(1,17) rxyz( 6)=+r3(3,15)-r2(1,15) rxyz( 7)=+r3(3,16)-r2(1,16) rxyz( 8)=+r2(5,21)-r1(1,18) rxyz( 9)=+r5(8,3)-r4(4,5)+r3(3,13)-r2(1,13) rxyz(10)=+r5(8,4)-r4(4,6)+r3(3,14)-r2(1,14) rxyz(11)=+r4(8,10)-r3(4,12)+r2(5,20)-r1(1,17) rxyz(12)=+r5(10,3)-r4(6,5)+r3(3,13)-r2(1,13) rxyz(13)=+r5(10,4)-r4(6,6)+r3(3,14)-r2(1,14) rxyz(14)=+r5(6,3)-r4(3,5)+r3(6,13)-r2(5,13) rxyz(15)=+r5(6,4)-r4(3,6)+r3(6,14)-r2(5,14) rxyz(16)=+r4(10,8)-r3(6,10)+r2(5,18)-r1(1,15) rxyz(17)=+r4(10,9)-r3(6,11)+r2(5,19)-r1(1,16) rxyz(18)=+r4(10,10)-r3(6,12)+r2(5,20)-r1(1,17) rxyz(19)=+r4(6,8)-r3(3,10) rxyz(20)=+r4(6,9)*two-r3(3,11)*two rxyz(21)=+r4(6,10)-r3(3,12) rxyz(22)=+r3(6,15)-r2(5,15) rxyz(23)=+r3(6,16)-r2(5,16) rxyz(24)=+r5(5,3)-r4(2,5)+r3(5,13)-r2(4,13) rxyz(25)=+r5(5,4)-r4(2,6)+r3(5,14)-r2(4,14) rxyz(26)=+r4(5,8)-r3(2,10) rxyz(27)=+r4(5,9)-r3(2,11) rxyz(28)=+r4(5,10)-r3(2,12) rxyz(29)=+r3(5,16)-r2(4,16) rxyz(30)=+r5(9,3)-r4(5,5) rxyz(31)=+r5(9,4)-r4(5,6) rxyz(32)=+r4(9,8)-r3(5,10) rxyz(33)=+r4(9,9)-r3(5,11) rxyz(34)=+r4(9,10)-r3(5,12) rxyz(35)=+r4(8,8)-r3(4,10)+r2(5,18)-r1(1,15) rxyz(36)=+r5(13,3)-r4(8,5)+r3(6,13)-r2(5,13) rxyz(37)=+r5(13,4)-r4(8,6)+r3(6,14)-r2(5,14) rxyz(38)=+r5(12,3)-r4(7,5)+r3(5,13)*three-r2(4,13)*three rxyz(39)=+r5(12,4)-r4(7,6)+r3(5,14)*three-r2(4,14)*three rxyz(40)=+r5(15,3)-r4(10,5)+r3(6,13)*three-r2(5,13)*three rxyz(41)=+r5(15,4)-r4(10,6)+r3(6,14)*three-r2(5,14)*three rxyz(42)=+r5(14,3)-r4(9,5)+r3(5,13)-r2(4,13) rxyz(43)=+r5(14,4)-r4(9,6)+r3(5,14)-r2(4,14) rxyz(44)=+r4(8,9)-r3(4,11)+r2(5,19)-r1(1,16) rxyz(45)=+r3(5,15)-r2(4,15) case(8) rrr( 1)= r6(5)-r5(2,2)+r4(5,7)*six-r3(2,9)*six+r2(6,17)*three-r1(2,14)*three rrr( 2)= r6(8)-r5(4,2)+r4(8,7)*three-r3(4,9)*three rrr( 3)= r6(9)-r5(5,2)+r4(9,7)*three-r3(5,9)*three rrr( 4)= r6(12)-r5(7,2)+r4(5,7)+r4(12,7)-r3(2,9)-r3(7,9)+r2(6,17)-r1(2,14) rrr( 5)= r6(13)-r5(8,2)+r4(13,7)-r3(8,9) rrr( 6)= r6(14)-r5(9,2)+r4(5,7)+r4(14,7)-r3(2,9)-r3(9,9)+r2(6,17)-r1(2,14) rrr( 7)= r6(17)-r5(11,2)+r4(8,7)*three-r3(4,9)*three rrr( 8)= r6(18)-r5(12,2)+r4(9,7)-r3(5,9) rrr( 9)= r6(19)-r5(13,2)+r4(8,7)-r3(4,9) rrr(10)= r6(20)-r5(14,2)+r4(9,7)*three-r3(5,9)*three rrr(11)= r6(23)-r5(16,2)+r4(12,7)*six-r3(7,9)*six+r2(6,17)*three-r1(2,14)*three rrr(12)= r6(24)-r5(17,2)+r4(13,7)*three-r3(8,9)*three rrr(13)= r6(25)-r5(18,2)+r4(12,7)+r4(14,7)-r3(7,9)-r3(9,9)+r2(6,17)-r1(2,14) rrr(14)= r6(26)-r5(19,2)+r4(13,7)*three-r3(8,9)*three rrr(15)= r6(27)-r5(20,2)+r4(14,7)*six-r3(9,9)*six+r2(6,17)*three-r1(2,14)*three rxyz( 1)=+r5(5,3)-r4(2,5)+r3(5,13)*three-r2(4,13)*three rxyz( 2)=+r5(5,4)-r4(2,6)+r3(5,14)*three-r2(4,14)*three rxyz( 3)=+r4(5,8)-r3(2,10)+r2(6,18)-r1(2,15) rxyz( 4)=+r4(5,9)-r3(2,11)+r2(6,19)-r1(2,16) rxyz( 5)=+r4(5,10)-r3(2,12)+r2(6,20)-r1(2,17) rxyz( 6)=+r3(5,15)-r2(4,15) rxyz( 7)=+r3(5,16)-r2(4,16) rxyz( 8)=+r2(6,21)-r1(2,18) rxyz( 9)=+r5(12,3)-r4(7,5)+r3(5,13)-r2(4,13) rxyz(10)=+r5(12,4)-r4(7,6)+r3(5,14)-r2(4,14) rxyz(11)=+r4(12,10)-r3(7,12)+r2(6,20)-r1(2,17) rxyz(12)=+r5(14,3)-r4(9,5)+r3(5,13)-r2(4,13) rxyz(13)=+r5(14,4)-r4(9,6)+r3(5,14)-r2(4,14) rxyz(14)=+r5(9,3)-r4(5,5)+r3(9,13)-r2(6,13) rxyz(15)=+r5(9,4)-r4(5,6)+r3(9,14)-r2(6,14) rxyz(16)=+r4(14,8)-r3(9,10)+r2(6,18)-r1(2,15) rxyz(17)=+r4(14,9)-r3(9,11)+r2(6,19)-r1(2,16) rxyz(18)=+r4(14,10)-r3(9,12)+r2(6,20)-r1(2,17) rxyz(19)=+r4(9,8)-r3(5,10) rxyz(20)=+r4(9,9)*two-r3(5,11)*two rxyz(21)=+r4(9,10)-r3(5,12) rxyz(22)=+r3(9,15)-r2(6,15) rxyz(23)=+r3(9,16)-r2(6,16) rxyz(24)=+r5(8,3)-r4(4,5)+r3(8,13)-r2(2,13) rxyz(25)=+r5(8,4)-r4(4,6)+r3(8,14)-r2(2,14) rxyz(26)=+r4(8,8)-r3(4,10) rxyz(27)=+r4(8,9)-r3(4,11) rxyz(28)=+r4(8,10)-r3(4,12) rxyz(29)=+r3(8,16)-r2(2,16) rxyz(30)=+r5(13,3)-r4(8,5) rxyz(31)=+r5(13,4)-r4(8,6) rxyz(32)=+r4(13,8)-r3(8,10) rxyz(33)=+r4(13,9)-r3(8,11) rxyz(34)=+r4(13,10)-r3(8,12) rxyz(35)=+r4(12,8)-r3(7,10)+r2(6,18)-r1(2,15) rxyz(36)=+r5(18,3)-r4(12,5)+r3(9,13)-r2(6,13) rxyz(37)=+r5(18,4)-r4(12,6)+r3(9,14)-r2(6,14) rxyz(38)=+r5(17,3)-r4(11,5)+r3(8,13)*three-r2(2,13)*three rxyz(39)=+r5(17,4)-r4(11,6)+r3(8,14)*three-r2(2,14)*three rxyz(40)=+r5(20,3)-r4(14,5) +r3(9,13)*three-r2(6,13)*three rxyz(41)=+r5(20,4)-r4(14,6)+r3(9,14)*three-r2(6,14)*three rxyz(42)=+r5(19,3)-r4(13,5)+r3(8,13)-r2(2,13) rxyz(43)=+r5(19,4)-r4(13,6)+r3(8,14)-r2(2,14) rxyz(44)=+r4(12,9)-r3(7,11)+r2(6,19)-r1(2,16) rxyz(45)=+r3(8,15)-r2(2,15) case(9) rrr( 1)= r6(6)-r5(3,1)-r5(3,2)+r4(1,1)+r4(1,2)+r4(6,7)*six-r3(3,5)*six-r3(3,9)*six & & +r2(1,1)*six+r2(1,5)*six+r2(3,17)*three-r1(3,9)*three-r1(3,14)*three & & +r0(1)*three+r0(6)*three rrr( 2)= r6(9)-r5(5,1)-r5(5,2)+r4(2,1)+r4(2,2)+r4(9,7)*three-r3(5,5)*three & & -r3(5,9)*three+r2(4,1)*three+r2(4,5)*three rrr( 3)= r6(10)-r5(6,1)-r5(6,2)+r4(3,1)+r4(3,2)+r4(10,7)*three-r3(6,5)*three & & -r3(6,9)*three+r2(5,1)*three+r2(5,5)*three rrr( 4)= r6(13)-r5(8,1)-r5(8,2)+r4(4,1)+r4(4,2)+r4(6,7)+r4(13,7)-r3(3,5)-r3(8,5) & & -r3(3,9)-r3(8,9)+r2(1,1)+r2(2,1)+r2(1,5)+r2(2,5)+r2(3,17)-r1(3,9)-r1(3,14) & & +r0(1)+r0(6) rrr( 5)= r6(14)-r5(9,1)-r5(9,2)+r4(5,1)+r4(5,2)+r4(14,7)-r3(9,5)-r3(9,9)+r2(6,1) & & +r2(6,5) rrr( 6)= r6(15)-r5(10,1)-r5(10,2)+r4(6,1)+r4(6,2)+r4(6,7)+r4(15,7)-r3(3,5)-r3(10,5) & & -r3(3,9)-r3(10,9)+r2(1,1)+r2(3,1)+r2(1,5)+r2(3,5)+r2(3,17)-r1(3,9)-r1(3,14) & & +r0(1)+r0(6) rrr( 7)= r6(18)-r5(12,1)-r5(12,2)+r4(7,1)+r4(7,2)+r4(9,7)*three-r3(5,5)*three & & -r3(5,9)*three+r2(4,1)*three+r2(4,5)*three rrr( 8)= r6(19)-r5(13,1)-r5(13,2)+r4(8,1)+r4(8,2)+r4(10,7)-r3(6,5)-r3(6,9)+r2(5,1) & & +r2(5,5) rrr( 9)= r6(20)-r5(14,1)-r5(14,2)+r4(9,1)+r4(9,2)+r4(9,7)-r3(5,5)-r3(5,9)+r2(4,1) & & +r2(4,5) rrr(10)= r6(21)-r5(15,1)-r5(15,2)+r4(10,1)+r4(10,2)+r4(10,7)*three-r3(6,5)*three & & -r3(6,9)*three+r2(5,1)*three+r2(5,5)*three rrr(11)= r6(24)-r5(17,1)-r5(17,2)+r4(11,1)+r4(11,2)+r4(13,7)*six-r3(8,5)*six & & -r3(8,9)*six+r2(2,1)*six+r2(2,5)*six+r2(3,17)*three-r1(3,9)*three & & -r1(3,14)*three+r0(1)*three+r0(6)*three rrr(12)= r6(25)-r5(18,1)-r5(18,2)+r4(12,1)+r4(12,2)+r4(14,7)*three-r3(9,5)*three & & -r3(9,9)*three+r2(6,1)*three+r2(6,5)*three rrr(13)= r6(26)-r5(19,1)-r5(19,2)+r4(13,1)+r4(13,2)+r4(13,7)+r4(15,7)-r3(8,5) & & -r3(10,5)-r3(8,9)-r3(10,9)+r2(2,1)+r2(3,1)+r2(2,5)+r2(3,5)+r2(3,17) & & -r1(3,9)-r1(3,14)+r0(1)+r0(6) rrr(14)= r6(27)-r5(20,1)-r5(20,2)+r4(14,1)+r4(14,2)+r4(14,7)*three-r3(9,5)*three & & -r3(9,9)*three+r2(6,1)*three+r2(6,5)*three rrr(15)= r6(28)-r5(21,1)-r5(21,2)+r4(15,1)+r4(15,2)+r4(15,7)*six-r3(10,5)*six & & -r3(10,9)*six+r2(3,1)*six+r2(3,5)*six+r2(3,17)*three-r1(3,9)*three & & -r1(3,14)*three+r0(1)*three+r0(6)*three rxyz( 1)=+r5(6,3)-r4(3,3)-r4(3,5)+r3(1,1)+r3(1,3)+r3(6,13)*three-r2(5,9)*three & & -r2(5,13)*three+r1(1,1)*three+r1(1,5)*three rxyz( 2)=+r5(6,4)-r4(3,4)-r4(3,6)+r3(1,2)+r3(1,4)+r3(6,14)*three-r2(5,10)*three & & -r2(5,14)*three+r1(1,2)*three+r1(1,6)*three rxyz( 3)=+r4(6,8)-r3(3,6)-r3(3,10)+r2(1,2)+r2(1,6)+r2(3,18)-r1(3,10)-r1(3,15) & & +r0(2)+r0(7) rxyz( 4)=+r4(6,9)-r3(3,7)-r3(3,11)+r2(1,3)+r2(1,7)+r2(3,19)-r1(3,11)-r1(3,16) & & +r0(3)+r0(8) rxyz( 5)=+r4(6,10)-r3(3,8)-r3(3,12)+r2(1,4)+r2(1,8)+r2(3,20)-r1(3,12)-r1(3,17) & & +r0(4)+r0(9) rxyz( 6)=+r3(6,15)-r2(5,11)-r2(5,15)+r1(1,3)+r1(1,7) rxyz( 7)=+r3(6,16)-r2(5,12)-r2(5,16)+r1(1,4)+r1(1,8) rxyz( 8)=+r2(3,21)-r1(3,13)-r1(3,18)+r0(5)+r0(10) rxyz( 9)=+r5(13,3)-r4(8,3)-r4(8,5)+r3(4,1)+r3(4,3)+r3(6,13)-r2(5,9)-r2(5,13) & & +r1(1,1)+r1(1,5) rxyz(10)=+r5(13,4)-r4(8,4)-r4(8,6)+r3(4,2)+r3(4,4)+r3(6,14)-r2(5,10)-r2(5,14) & & +r1(1,2)+r1(1,6) rxyz(11)=+r4(13,10)-r3(8,8)-r3(8,12)+r2(2,4)+r2(2,8)+r2(3,20)-r1(3,12)-r1(3,17) & & +r0(4)+r0(9) rxyz(12)=+r5(15,3)-r4(10,3)-r4(10,5)+r3(6,1)+r3(6,3)+r3(6,13)-r2(5,9)-r2(5,13) & & +r1(1,1)+r1(1,5) rxyz(13)=+r5(15,4)-r4(10,4)-r4(10,6)+r3(6,2)+r3(6,4)+r3(6,14)-r2(5,10)-r2(5,14) & & +r1(1,2)+r1(1,6) rxyz(14)=+r5(10,3)-r4(6,3)-r4(6,5)+r3(3,1)+r3(3,3)+r3(10,13)-r2(3,9)-r2(3,13) & & +r1(3,1)+r1(3,5) rxyz(15)=+r5(10,4)-r4(6,4)-r4(6,6)+r3(3,2)+r3(3,4)+r3(10,14)-r2(3,10)-r2(3,14) & & +r1(3,2)+r1(3,6) rxyz(16)=+r4(15,8)-r3(10,6)-r3(10,10)+r2(3,2)+r2(3,6)+r2(3,18)-r1(3,10)-r1(3,15) & & +r0(2)+r0(7) rxyz(17)=+r4(15,9)-r3(10,7)-r3(10,11)+r2(3,3)+r2(3,7)+r2(3,19)-r1(3,11)-r1(3,16) & & +r0(3)+r0(8) rxyz(18)=+r4(15,10)-r3(10,8)-r3(10,12)+r2(3,4)+r2(3,8)+r2(3,20)-r1(3,12)-r1(3,17) & & +r0(4)+r0(9) rxyz(19)=+r4(10,8)-r3(6,6)-r3(6,10)+r2(5,2)+r2(5,6) rxyz(20)=+r4(10,9)*two-r3(6,7)*two-r3(6,11)*two+r2(5,3)*two+r2(5,7)*two rxyz(21)=+r4(10,10)-r3(6,8)-r3(6,12)+r2(5,4)+r2(5,8) rxyz(22)=+r3(10,15)-r2(3,11)-r2(3,15)+r1(3,3)+r1(3,7) rxyz(23)=+r3(10,16)-r2(3,12)-r2(3,16)+r1(3,4)+r1(3,8) rxyz(24)=+r5(9,3)-r4(5,3)-r4(5,5)+r3(2,1)+r3(2,3)+r3(9,13)-r2(6,9)-r2(6,13) & & +r1(2,1)+r1(2,5) rxyz(25)=+r5(9,4)-r4(5,4)-r4(5,6)+r3(2,2)+r3(2,4)+r3(9,14)-r2(6,10)-r2(6,14) & & +r1(2,2)+r1(2,6) rxyz(26)=+r4(9,8)-r3(5,6)-r3(5,10)+r2(4,2)+r2(4,6) rxyz(27)=+r4(9,9)-r3(5,7)-r3(5,11)+r2(4,3)+r2(4,7) rxyz(28)=+r4(9,10)-r3(5,8)-r3(5,12)+r2(4,4)+r2(4,8) rxyz(29)=+r3(9,16)-r2(6,12)-r2(6,16)+r1(2,4)+r1(2,8) rxyz(30)=+r5(14,3)-r4(9,3)-r4(9,5)+r3(5,1)+r3(5,3) rxyz(31)=+r5(14,4)-r4(9,4)-r4(9,6)+r3(5,2)+r3(5,4) rxyz(32)=+r4(14,8)-r3(9,6)-r3(9,10)+r2(6,2)+r2(6,6) rxyz(33)=+r4(14,9)-r3(9,7)-r3(9,11)+r2(6,3)+r2(6,7) rxyz(34)=+r4(14,10)-r3(9,8)-r3(9,12)+r2(6,4)+r2(6,8) rxyz(35)=+r4(13,8)-r3(8,6)-r3(8,10)+r2(2,2)+r2(2,6)+r2(3,18)-r1(3,10)-r1(3,15) & & +r0(2)+r0(7) rxyz(36)=+r5(19,3)-r4(13,3)-r4(13,5)+r3(8,1)+r3(8,3)+r3(10,13)-r2(3,9)-r2(3,13) & & +r1(3,1)+r1(3,5) rxyz(37)=+r5(19,4)-r4(13,4)-r4(13,6)+r3(8,2)+r3(8,4)+r3(10,14)-r2(3,10)-r2(3,14) & & +r1(3,2)+r1(3,6) rxyz(38)=+r5(18,3)-r4(12,3)-r4(12,5)+r3(7,1)+r3(7,3)+r3(9,13)*three-r2(6,9)*three & & -r2(6,13)*three+r1(2,1)*three+r1(2,5)*three rxyz(39)=+r5(18,4)-r4(12,4)-r4(12,6)+r3(7,2)+r3(7,4)+r3(9,14)*three-r2(6,10)*three & & -r2(6,14)*three+r1(2,2)*three+r1(2,6)*three rxyz(40)=+r5(21,3)-r4(15,3)-r4(15,5)+r3(10,1)+r3(10,3)+r3(10,13)*three & & -r2(3,9)*three-r2(3,13)*three+r1(3,1)*three+r1(3,5)*three rxyz(41)=+r5(21,4)-r4(15,4)-r4(15,6)+r3(10,2)+r3(10,4)+r3(10,14)*three & & -r2(3,10)*three-r2(3,14)*three+r1(3,2)*three+r1(3,6)*three rxyz(42)=+r5(20,3)-r4(14,3)-r4(14,5)+r3(9,1)+r3(9,3)+r3(9,13)-r2(6,9)-r2(6,13) & & +r1(2,1)+r1(2,5) rxyz(43)=+r5(20,4)-r4(14,4)-r4(14,6)+r3(9,2)+r3(9,4)+r3(9,14)-r2(6,10)-r2(6,14) & & +r1(2,2)+r1(2,6) rxyz(44)=+r4(13,9)-r3(8,7)-r3(8,11)+r2(2,3)+r2(2,7)+r2(3,19)-r1(3,11)-r1(3,16) & & +r0(3)+r0(8) rxyz(45)=+r3(9,15)-r2(6,11)-r2(6,15)+r1(2,3)+r1(2,7) end select eri(1,1,j,i)=rrr(1)+(rxyz(1)+rxyz(2))*two*qx+(rxyz(3)+rxyz(4)*four+rxyz(5))*xx & & +(rxyz(6)+rxyz(7))*two*xxx+rxyz(8)*xxxx eri(2,1,j,i)=rrr(4)+rxyz(10)*two*qx+rxyz(11)*xx eri(3,1,j,i)=rrr(6)+rxyz(13)*two*qx+rxyz(14)*two*qz+rxyz(18)*xx+rxyz(20)*two*xz & & +rxyz(3)*zz+rxyz(23)*two*xxz+rxyz(6)*two*xzz+rxyz(8)*xxzz eri(4,1,j,i)=rrr(2)+(rxyz(24)+rxyz(25)*two)*qx+(rxyz(27)*two+rxyz(28))*xx & & +rxyz(29)*xxx eri(5,1,j,i)=rrr(3)+(rxyz(14)+rxyz(15)*two)*qx+rxyz(1)*qz+(rxyz(20)+rxyz(21))*xx & & +(rxyz(3)+rxyz(4)*two)*xz+rxyz(23)*xxx+(rxyz(6)*two+rxyz(7))*xxz & & +rxyz(8)*xxxz eri(6,1,j,i)=rrr(5)+rxyz(31)*two*qx+rxyz(24)*qz+rxyz(34)*xx+rxyz(27)*two*xz+rxyz(29)*xxz eri(1,2,j,i)=rrr(4)+rxyz(9)*two*qx+rxyz(35)*xx eri(2,2,j,i)=rrr(11) eri(3,2,j,i)=rrr(13)+rxyz(36)*two*qz+rxyz(35)*zz eri(4,2,j,i)=rrr(7)+rxyz(38)*qx eri(5,2,j,i)=rrr(8)+rxyz(36)*qx+rxyz(9)*qz+rxyz(35)*xz eri(6,2,j,i)=rrr(12)+rxyz(38)*qz eri(1,3,j,i)=rrr(6)+rxyz(12)*two*qx+rxyz(15)*two*qz+rxyz(16)*xx+rxyz(20)*two*xz & & +rxyz(5)*zz+rxyz(22)*two*xxz+rxyz(7)*two*xzz+rxyz(8)*xxzz eri(2,3,j,i)=rrr(13)+rxyz(37)*two*qz+rxyz(11)*zz eri(3,3,j,i)=rrr(15)+(rxyz(40)+rxyz(41))*two*qz+(rxyz(16)+rxyz(17)*four+rxyz(18)) & & *zz+(rxyz(22)+rxyz(23))*two*zzz+rxyz(8)*zzzz eri(4,3,j,i)=rrr(9)+rxyz(42)*qx+rxyz(31)*two*qz+rxyz(33)*two*xz+rxyz(28)*zz+rxyz(29)*xzz eri(5,3,j,i)=rrr(10)+rxyz(40)*qx+(rxyz(12)+rxyz(13)*two)*qz+(rxyz(16)+rxyz(17)*two)*xz & & +(rxyz(20)+rxyz(21))*zz+(rxyz(22)*two+rxyz(23))*xzz+rxyz(7)*zzz & & +rxyz(8)*xzzz eri(6,3,j,i)=rrr(14)+(rxyz(42)+rxyz(43)*two)*qz+(rxyz(33)*two+rxyz(34))*zz+rxyz(29)*zzz eri(1,4,j,i)=rrr(2)+(rxyz(24)*two+rxyz(25))*qx+(rxyz(26)+rxyz(27)*two)*xx+rxyz(45)*xxx eri(2,4,j,i)=rrr(7)+rxyz(39)*qx eri(3,4,j,i)=rrr(9)+rxyz(43)*qx+rxyz(30)*two*qz+rxyz(33)*two*xz+rxyz(26)*zz+rxyz(45)*xzz eri(4,4,j,i)=rrr(4)+(rxyz(9)+rxyz(10))*qx+rxyz(44)*xx eri(5,4,j,i)=rrr(5)+(rxyz(30)+rxyz(31))*qx+rxyz(24)*qz+rxyz(33)*xx+(rxyz(26) & & +rxyz(27))*xz+rxyz(45)*xxz eri(6,4,j,i)=rrr(8)+rxyz(37)*qx+rxyz(9)*qz+rxyz(44)*xz eri(1,5,j,i)=rrr(3)+(rxyz(14)*two+rxyz(15))*qx+rxyz(2)*qz+(rxyz(19)+rxyz(20))*xx & & +(rxyz(4)*two+rxyz(5))*xz+rxyz(22)*xxx+(rxyz(6)+rxyz(7)*two)*xxz & & +rxyz(8)*xxxz eri(2,5,j,i)=rrr(8)+rxyz(37)*qx+rxyz(10)*qz+rxyz(11)*xz eri(3,5,j,i)=rrr(10)+rxyz(41)*qx+(rxyz(12)*two+rxyz(13))*qz+(rxyz(17)*two+rxyz(18))*xz & & +(rxyz(19)+rxyz(20))*zz+(rxyz(22)+rxyz(23)*two)*xzz+rxyz(6)*zzz & & +rxyz(8)*xzzz eri(4,5,j,i)=rrr(5)+(rxyz(30)+rxyz(31))*qx+rxyz(25)*qz+rxyz(33)*xx+(rxyz(27) & & +rxyz(28))*xz+rxyz(29)*xxz eri(5,5,j,i)=rrr(6)+(rxyz(12)+rxyz(13))*qx+(rxyz(14)+rxyz(15))*qz+rxyz(17)*xx & & +(rxyz(19)+rxyz(20)+rxyz(21))*xz+rxyz(4)*zz+(rxyz(22)+rxyz(23))*xxz & & +(rxyz(6)+rxyz(7))*xzz+rxyz(8)*xxzz eri(6,5,j,i)=rrr(9)+rxyz(43)*qx+(rxyz(30)+rxyz(31))*qz+(rxyz(33)+rxyz(34))*xz & & +rxyz(27)*zz+rxyz(29)*xzz eri(1,6,j,i)=rrr(5)+rxyz(30)*two*qx+rxyz(25)*qz+rxyz(32)*xx+rxyz(27)*two*xz+rxyz(45)*xxz eri(2,6,j,i)=rrr(12)+rxyz(39)*qz eri(3,6,j,i)=rrr(14)+(rxyz(42)*two+rxyz(43))*qz+(rxyz(32)+rxyz(33)*two)*zz+rxyz(45)*zzz eri(4,6,j,i)=rrr(8)+rxyz(36)*qx+rxyz(10)*qz+rxyz(44)*xz eri(5,6,j,i)=rrr(9)+rxyz(42)*qx+(rxyz(30)+rxyz(31))*qz+(rxyz(32)+rxyz(33))*xz & & +rxyz(27)*zz+rxyz(45)*xzz eri(6,6,j,i)=rrr(13)+(rxyz(36)+rxyz(37))*qz+rxyz(44)*zz end do end do ! rot2(1,1)= rot(1,1)*rot(1,1) rot2(2,1)= rot(2,1)*rot(2,1) rot2(3,1)= rot(3,1)*rot(3,1) rot2(4,1)= rot(1,1)*rot(2,1)*two rot2(5,1)= rot(1,1)*rot(3,1)*two rot2(6,1)= rot(2,1)*rot(3,1)*two do l= 2,3 rot2(1,l)= rot(1,1)*rot(1,l)*sqrt3 rot2(2,l)= rot(2,1)*rot(2,l)*sqrt3 rot2(3,l)= rot(3,1)*rot(3,l)*sqrt3 rot2(4,l)=(rot(1,1)*rot(2,l)+rot(2,1)*rot(1,l))*sqrt3 rot2(5,l)=(rot(1,1)*rot(3,l)+rot(3,1)*rot(1,l))*sqrt3 rot2(6,l)=(rot(2,1)*rot(3,l)+rot(3,1)*rot(2,l))*sqrt3 enddo do l= 2,3 rot2(1,l*2)= rot(1,l)*rot(1,l) rot2(2,l*2)= rot(2,l)*rot(2,l) rot2(3,l*2)= rot(3,l)*rot(3,l) rot2(4,l*2)= rot(1,l)*rot(2,l)*two rot2(5,l*2)= rot(1,l)*rot(3,l)*two rot2(6,l*2)= rot(2,l)*rot(3,l)*two enddo rot2(1,5)= rot(1,2)*rot(1,3)*sqrt3 rot2(2,5)= rot(2,2)*rot(2,3)*sqrt3 rot2(3,5)= rot(3,2)*rot(3,3)*sqrt3 rot2(4,5)=(rot(1,2)*rot(2,3)+rot(2,2)*rot(1,3))*sqrt3 rot2(5,5)=(rot(1,2)*rot(3,3)+rot(3,2)*rot(1,3))*sqrt3 rot2(6,5)=(rot(2,2)*rot(3,3)+rot(3,2)*rot(2,3))*sqrt3 ! do l= 1,6 rot3(l,1)= rot2(l,2) rot3(l,2)= rot2(l,5) rot3(l,3)= rot2(l,6)-(rot2(l,1)+rot2(l,4))*half rot3(l,4)= rot2(l,3) rot3(l,5)=(rot2(l,1)-rot2(l,4))*sqrt3h enddo ! do j= 1,3 do k= 1,6 do l= 1,6 work(1)= eri(l,k,j,1) work(2)= eri(l,k,j,2) work(3)= eri(l,k,j,3) eri(l,k,j,1)= work(1)*rot(1,1)+work(2)*rot(2,1)+work(3)*rot(3,1) eri(l,k,j,2)= work(1)*rot(1,2)+work(2)*rot(2,2)+work(3)*rot(3,2) eri(l,k,j,3)= work(1)*rot(1,3)+work(2)*rot(2,3)+work(3)*rot(3,3) enddo enddo enddo do i= 1,3 do k= 1,6 do l= 1,6 work(1)= eri(l,k,1,i) work(2)= eri(l,k,2,i) work(3)= eri(l,k,3,i) eri(l,k,1,i)= work(1)*rot(1,1)+work(2)*rot(2,1)+work(3)*rot(3,1) eri(l,k,2,i)= work(1)*rot(1,2)+work(2)*rot(2,2)+work(3)*rot(3,2) eri(l,k,3,i)= work(1)*rot(1,3)+work(2)*rot(2,3)+work(3)*rot(3,3) enddo enddo enddo if(nbfijkl(3) == 6)then do i= 1,3 do j= 1,3 do l= 1,6 do k= 1,6 work(k)= eri(l,k,j,i) enddo do k= 1,6 eri(l,k,j,i)= work(1)*rot2(1,k)+work(2)*rot2(2,k)+work(3)*rot2(3,k) & & +work(4)*rot2(4,k)+work(5)*rot2(5,k)+work(6)*rot2(6,k) enddo enddo enddo enddo else do i= 1,3 do j= 1,3 do l= 1,6 do k= 1,6 work(k)= eri(l,k,j,i) enddo do k= 1,5 eri(l,k,j,i)= work(1)*rot3(1,k)+work(2)*rot3(2,k)+work(3)*rot3(3,k) & & +work(4)*rot3(4,k)+work(5)*rot3(5,k)+work(6)*rot3(6,k) enddo enddo enddo enddo endif ! if(nbfijkl(4) == 6)then do i= 1,3 do j= 1,3 do k= 1,nbfijkl(3) do l= 1,6 phmdint(l,k,j,i)= & & eri(1,k,j,i)*rot2(1,l)+eri(2,k,j,i)*rot2(2,l)+eri(3,k,j,i)*rot2(3,l) & & +eri(4,k,j,i)*rot2(4,l)+eri(5,k,j,i)*rot2(5,l)+eri(6,k,j,i)*rot2(6,l) enddo enddo enddo enddo else do i= 1,3 do j= 1,3 do k= 1,nbfijkl(3) do l= 1,5 phmdint(l,k,j,i)= & & eri(1,k,j,i)*rot3(1,l)+eri(2,k,j,i)*rot3(2,l)+eri(3,k,j,i)*rot3(3,l) & & +eri(4,k,j,i)*rot3(4,l)+eri(5,k,j,i)*rot3(5,l)+eri(6,k,j,i)*rot3(6,l) enddo enddo enddo enddo endif ! return end !-------------------------------------------------------------------------- subroutine int2dpdp(phmdint,exfac1,exfac2,xyziq,xzkl,rot,nijkl,nbfijkl) !-------------------------------------------------------------------------- ! ! Calculate (dp|dp) integrals ! ! In : exfac12, exfac34 (exponents and coefficients of primitive pair functions) ! xyziq (x,y,z elements of i and q) ! xzkl (x,z elements of k and l) ! nij, nkl (number of primitive pair functions) ! Out : phmdint (two-electron integral) ! use fmtgrid, only : fgrid, threshtval implicit none integer,intent(in) :: nijkl(2), nbfijkl(4) integer :: ij, kl, igrid, i, j, k, l, ii real(8),parameter :: zero=0.0D+00, one=1.0D+00, sqrtpi4=0.8862269254527580D+00 real(8),parameter :: half=0.5D+00, two=2.0D+00, three=3.0D+00, four=4.0D+00, five=5.0D+00 real(8),parameter :: six=6.0D+00, seven=7.0D+00, eight=8.0D+00, nine=9.0D+00, ten=1.0D+01 real(8),parameter :: p11=1.1D+01, p15=1.5D+01, p45=4.5D+01 real(8),parameter :: sqrt3=1.73205080756888D+00, sqrt3h=8.660254037844386D-01 real(8),intent(in) :: exfac1(5,*), exfac2(5,*) real(8),intent(in) :: xyziq(3,*), xzkl(2), rot(3,3) real(8),intent(out) :: phmdint(6,6,6,6) real(8) :: tval, tval2, tval3, tval4, tval5, tval6, tval7, tval8, tval9, tval10 real(8) :: tinv, ft(0:6) real(8) :: f0(3), f1(2,8), f2(3,9), f3(4,9), f4(5,6), f5(6,3), f6(7), ftw(6,9) real(8) :: r0(9), r1(3,18), r2(6,21), r3(10,18), r4(15,10), r5(21,4), r6(28) real(8) :: ex12, ex34, ex43, ex14, ex41, expq, expq2, expq4, ex3q, ex4q, c12, c34, zip real(8) :: xiq, yiq, ziq, xiq2, yiq2, xyiq, xiq4, yiq4, xyiq2, xiq6, yiq6, x4y2, x2y4 real(8) :: xypq2, zpq, zpq2, zpq3, zpq4, zpq5, fac, ex33q, ex34q, zjp real(8) :: pmd, pmd2, qmd, qmd2, qmd3, qmd3x, qmd3y, qmd3xy real(8) :: eri(6,3,6,3), work(8), f1w(3,6), f2w(6,8), f3w(10,9), f4w(15,6), f5w(21,3) real(8) :: rot2(6,6), rot3(6,5) ! ! Zero-clear ! r0(1:9) = zero r1(1:3 ,1:18)= zero r2(1:6 ,1:21)= zero r3(1:10,1:18)= zero r4(1:15,1:10)= zero r5(1:21,1:4) = zero r6(1:28) = zero ! do kl= 1,nijkl(2) ex34= exfac2(1,kl) ex43= exfac2(2,kl) ex3q= exfac2(3,kl) ex4q= exfac2(4,kl) c34 = exfac2(5,kl) xiq = xyziq(1,kl) yiq = xyziq(2,kl) ziq = xyziq(3,kl) xiq2= xiq*xiq yiq2= yiq*yiq xyiq= xiq*yiq xiq4= xiq2*xiq2 yiq4= yiq2*yiq2 xyiq2= xiq2*yiq2 xiq6 = xiq4*xiq2 yiq6 = yiq4*yiq2 x4y2 = xiq4*yiq2 x2y4 = xiq2*yiq4 xypq2= xiq2+yiq2 f0(1:3) = zero f1(1:2,1:8)= zero f2(1:3,1:9)= zero f3(1:4,1:9)= zero f4(1:5,1:6)= zero f5(1:6,1:3)= zero f6(1:7) = zero do ij= 1,nijkl(1) ex12= exfac1(1,ij) pmd = exfac1(2,ij) zjp = exfac1(3,ij) zip = exfac1(4,ij) c12 = exfac1(5,ij) ex14= ex12+ex34 zpq = ziq-zip zpq2= zpq*zpq expq= ex12*ex34 tval=(xypq2+zpq2)*expq ! ! Calculate Fm(T) ! if(tval >= threshtval*ex14) then tinv= one/sqrt(tval) ft(0)= c12*sqrtpi4*tinv expq= expq*tinv*tinv ft(1)= ft(0)*expq ft(2)= ft(1)*expq*three ft(3)= ft(2)*expq*five ft(4)= ft(3)*expq*seven ft(5)= ft(4)*expq*nine ft(6)= ft(5)*expq*p11 else ex41= one/sqrt(ex14) tval= tval*ex41*ex41 igrid= int(tval) tval2= tval *tval tval3= tval2*tval tval4= tval2*tval2 tval5= tval2*tval3 tval6= tval3*tval3 tval7= tval4*tval3 tval8= tval4*tval4 tval9= tval4*tval5 tval10=tval5*tval5 do ii= 0,6 ft(ii)= fgrid(0,ii,igrid) +fgrid( 1,ii,igrid)*tval +fgrid( 2,ii,igrid)*tval2 & & +fgrid(3,ii,igrid)*tval3+fgrid( 4,ii,igrid)*tval4 +fgrid( 5,ii,igrid)*tval5 & & +fgrid(6,ii,igrid)*tval6+fgrid( 7,ii,igrid)*tval7 +fgrid( 8,ii,igrid)*tval8 & & +fgrid(9,ii,igrid)*tval9+fgrid(10,ii,igrid)*tval10 enddo fac= c12*ex41 expq= expq*two*ex41*ex41 expq2= expq*expq expq4= expq2*expq2 ft(0)= ft(0)*fac ft(1)= ft(1)*fac*expq ft(2)= ft(2)*fac*expq2 ft(3)= ft(3)*fac*expq2*expq ft(4)= ft(4)*fac*expq4 ft(5)= ft(5)*fac*expq4*expq ft(6)= ft(6)*fac*expq4*expq2 endif zpq3= zpq2*zpq zpq4= zpq2*zpq2 zpq5= zpq2*zpq2*zpq pmd2= pmd*pmd ftw(1,1)= zjp*zjp*zip ftw(1,2)= pmd*zjp ftw(1,3)= pmd*zip ftw(1,4)= pmd*zjp*zjp ftw(1,5)= pmd*zjp*zip ftw(1,6)= pmd2 ftw(1,7)= pmd2*zjp ftw(1,8)= pmd2*zip ftw(1,9)= pmd2*pmd do i= 1,9 ftw(2,i)= ftw(1,i)*zpq ftw(3,i)= ftw(1,i)*zpq2 ftw(4,i)= ftw(1,i)*zpq3 ftw(5,i)= ftw(1,i)*zpq4 ftw(6,i)= ftw(1,i)*zpq5 enddo f0(1)= f0(1)+ft(0)*ftw(1,1) f0(2)= f0(2)+ft(0)*ftw(1,2) f0(3)= f0(3)+ft(0)*ftw(1,3) do i= 1,6 f1(1,i)= f1(1,i)-ft(1)*ftw(1,i) f1(2,i)= f1(2,i)-ft(1)*ftw(2,i) enddo f1(1,7)= f1(1,7)-ft(1)*ftw(1,7) f1(1,8)= f1(1,8)-ft(1)*ftw(1,8) do i= 1,9 f2(1,i)= f2(1,i)+ft(2)*ftw(1,i) f2(2,i)= f2(2,i)+ft(2)*ftw(2,i) f2(3,i)= f2(3,i)+ft(2)*ftw(3,i) enddo do i= 1,9 do j= 1,4 f3(j,i)= f3(j,i)-ft(3)*ftw(j,i) enddo enddo do i= 1,6 do j= 1,5 f4(j,i)= f4(j,i)+ft(4)*ftw(j,i+3) enddo enddo do i= 1,3 do j= 1,6 f5(j,i)= f5(j,i)-ft(5)*ftw(j,i+6) enddo enddo f6(1)= f6(1)+ft(6)*ftw(1,9) f6(2)= f6(2)+ft(6)*ftw(2,9) f6(3)= f6(3)+ft(6)*ftw(3,9) f6(4)= f6(4)+ft(6)*ftw(4,9) f6(5)= f6(5)+ft(6)*ftw(5,9) f6(6)= f6(6)+ft(6)*ftw(6,9) f6(7)= f6(7)+ft(6)*ftw(6,9)*zpq enddo ! qmd = ex43*c34 qmd2= qmd*ex43 qmd3= qmd*ex43*ex43 ex33q= ex3q*ex3q ex34q= ex3q*ex4q qmd3x= qmd3*xiq qmd3y= qmd3*yiq qmd3xy=qmd3*xiq*yiq ! work( 1)= qmd*ex3q work( 2)= qmd*ex4q work( 3)= ex33q*ex4q*c34 work( 4)= qmd2 work( 5)= qmd*ex33q work( 6)= qmd*ex34q work( 7)= qmd2*ex3q work( 8)= qmd2*ex4q ! do i= 1,3 r0(i )= r0(i )+f0(1)*work(i) r0(i+3)= r0(i+3)+f0(2)*work(i) r0(i+6)= r0(i+6)+f0(3)*work(i) enddo ! do i= 1,6 f1w(1,i)= f1(1,i)*xiq f1w(2,i)= f1(1,i)*yiq f1w(3,i)= f1(2,i) enddo do i= 1,3 do j= 1,3 r1(j,i )= r1(j,i )+f1w(j,1)*work(i+3) r1(j,i+3)= r1(j,i+3)+f1w(j,2)*work(i+3) r1(j,i+6)= r1(j,i+6)+f1w(j,3)*work(i+3) enddo enddo do i= 1,3 do j= 1,3 r1(j,i+ 9)= r1(j,i+ 9)+f1w(j,4)*work(i) r1(j,i+12)= r1(j,i+12)+f1w(j,5)*work(i) r1(j,i+15)= r1(j,i+15)+f1w(j,6)*work(i) enddo enddo ! do i= 1,8 f2w(1,i)= f2(1,i)*xiq2+f1(1,i) f2w(2,i)= f2(1,i)*yiq2+f1(1,i) f2w(3,i)= f2(3,i) +f1(1,i) f2w(4,i)= f2(1,i)*xyiq f2w(5,i)= f2(2,i)*xiq f2w(6,i)= f2(2,i)*yiq enddo do i= 1,2 do j= 1,6 r2(j,i )= r2(j,i )+f2w(j,1)*work(i+6) r2(j,i+2)= r2(j,i+2)+f2w(j,2)*work(i+6) r2(j,i+4)= r2(j,i+4)+f2w(j,3)*work(i+6) enddo enddo do i= 1,3 do j= 1,6 r2(j,i+ 6)= r2(j,i+ 6)+f2w(j,4)*work(i+3) r2(j,i+ 9)= r2(j,i+ 9)+f2w(j,5)*work(i+3) r2(j,i+12)= r2(j,i+12)+f2w(j,6)*work(i+3) r2(j,i+15)= r2(j,i+15)+f2w(j,7)*work(i) r2(j,i+18)= r2(j,i+18)+f2w(j,8)*work(i) enddo enddo ! do i= 1,9 f3w( 1,i)=(f3(1,i)*xiq2+f2(1,i)*three)*xiq f3w( 2,i)=(f3(1,i)*xiq2+f2(1,i) )*yiq f3w( 3,i)=(f3(2,i)*xiq2+f2(2,i) ) f3w( 4,i)=(f3(1,i)*yiq2+f2(1,i) )*xiq f3w( 5,i)=(f3(2,i)*xyiq ) f3w( 6,i)=(f3(3,i) +f2(1,i) )*xiq f3w( 7,i)=(f3(1,i)*yiq2+f2(1,i)*three)*yiq f3w( 8,i)=(f3(2,i)*yiq2+f2(2,i) ) f3w( 9,i)=(f3(3,i) +f2(1,i) )*yiq f3w(10,i)=(f3(4,i) +f2(2,i)*three) enddo do j= 1,10 r3(j,1)= r3(j,1)+f3w(j,1)*qmd3 r3(j,2)= r3(j,2)+f3w(j,2)*qmd3 r3(j,3)= r3(j,3)+f3w(j,3)*qmd3 enddo do i= 1,2 do j= 1,10 r3(j,i+3)= r3(j,i+3)+f3w(j,4)*work(i+6) r3(j,i+5)= r3(j,i+5)+f3w(j,5)*work(i+6) r3(j,i+7)= r3(j,i+7)+f3w(j,6)*work(i+6) enddo enddo do i= 1,3 do j= 1,10 r3(j,i+ 9)= r3(j,i+ 9)+f3w(j,7)*work(i+3) r3(j,i+12)= r3(j,i+12)+f3w(j,8)*work(i+3) r3(j,i+15)= r3(j,i+15)+f3w(j,9)*work(i) enddo enddo ! do i= 1,6 f4w( 1,i)=(f4(1,i)*xiq4 +f3(1,i+3)*xiq2*six +f2(1,i+3)*three) f4w( 2,i)=(f4(1,i)*xiq2 +f3(1,i+3)*three )*xyiq f4w( 3,i)=(f4(2,i)*xiq2 +f3(2,i+3)*three )*xiq f4w( 4,i)=(f4(1,i)*xyiq2+f3(1,i+3)*xiq2+f3(1,i+3)*yiq2+f2(1,i+3) ) f4w( 5,i)=(f4(2,i)*xiq2 +f3(2,i+3) )*yiq f4w( 6,i)=(f4(3,i)*xiq2 +f3(1,i+3)*xiq2+f3(3,i+3) +f2(1,i+3) ) f4w( 7,i)=(f4(1,i)*yiq2 +f3(1,i+3)*three )*xyiq f4w( 8,i)=(f4(2,i)*yiq2 +f3(2,i+3) )*xiq f4w( 9,i)=(f4(3,i) +f3(1,i+3) )*xyiq f4w(10,i)=(f4(4,i) +f3(2,i+3)*three )*xiq f4w(11,i)=(f4(1,i)*yiq4 +f3(1,i+3)*yiq2*six +f2(1,i+3)*three) f4w(12,i)=(f4(2,i)*yiq2 +f3(2,i+3)*three )*yiq f4w(13,i)=(f4(3,i)*yiq2 +f3(1,i+3)*yiq2+f3(3,i+3) +f2(1,i+3) ) f4w(14,i)=(f4(4,i) +f3(2,i+3)*three )*yiq f4w(15,i)=(f4(5,i) +f3(3,i+3)*six +f2(1,i+3)*three) enddo do j= 1,15 r4(j,1)= r4(j,1)+f4w(j,1)*qmd3 r4(j,2)= r4(j,2)+f4w(j,2)*qmd3 r4(j,3)= r4(j,3)+f4w(j,3)*qmd3 enddo do i= 1,2 do j= 1,15 r4(j,i+3)= r4(j,i+3)+f4w(j,4)*work(i+6) r4(j,i+5)= r4(j,i+5)+f4w(j,5)*work(i+6) enddo enddo do i= 8,10 do j= 1,15 r4(j,i)= r4(j,i)+f4w(j,6)*work(i-4) enddo enddo ! do i= 1,3 f5w( 1,i)=(f5(1,i)*xiq4 +f4(1,i+3)*xiq2*ten +f3(1,i+6)*p15 )*xiq f5w( 2,i)=(f5(1,i)*xiq4 +f4(1,i+3)*xiq2*six +f3(1,i+6)*three)*yiq f5w( 3,i)=(f5(2,i)*xiq4 +f4(2,i+3)*xiq2*six +f3(2,i+6)*three) f5w( 4,i)=(f5(1,i)*xyiq2+f4(1,i+3)*xiq2+f4(1,i+3)*yiq2*three+f3(1,i+6)*three)*xiq f5w( 5,i)=(f5(2,i)*xiq2 +f4(2,i+3)*three )*xyiq f5w( 6,i)=(f5(3,i)*xiq2 +f4(1,i+3)*xiq2+f4(3,i+3)*three +f3(1,i+6)*three)*xiq f5w( 7,i)=(f5(1,i)*xyiq2+f4(1,i+3)*xiq2*three+f4(1,i+3)*yiq2+f3(1,i+6)*three)*yiq f5w( 8,i)=(f5(2,i)*xyiq2+f4(2,i+3)*xiq2+f4(2,i+3)*yiq2 +f3(2,i+6) ) f5w( 9,i)=(f5(3,i)*xiq2 +f4(1,i+3)*xiq2+f4(3,i+3) +f3(1,i+6) )*yiq f5w(10,i)=(f5(4,i)*xiq2 +f4(2,i+3)*xiq2*three+f4(4,i+3) +f3(2,i+6)*three) f5w(11,i)=(f5(1,i)*yiq4 +f4(1,i+3)*yiq2*six +f3(1,i+6)*three)*xiq f5w(12,i)=(f5(2,i)*yiq2 +f4(2,i+3)*three )*xyiq f5w(13,i)=(f5(3,i)*yiq2 +f4(1,i+3)*yiq2+f4(3,i+3) +f3(1,i+6) )*xiq f5w(14,i)=(f5(4,i) +f4(2,i+3)*three )*xyiq f5w(15,i)=(f5(5,i) +f4(3,i+3)*six +f3(1,i+6)*three)*xiq f5w(16,i)=(f5(1,i)*yiq4 +f4(1,i+3)*yiq2*ten +f3(1,i+6)*p15 )*yiq f5w(17,i)=(f5(2,i)*yiq4 +f4(2,i+3)*yiq2*six +f3(2,i+6)*three) f5w(18,i)=(f5(3,i)*yiq2 +f4(1,i+3)*yiq2+f4(3,i+3)*three +f3(1,i+6)*three)*yiq f5w(19,i)=(f5(4,i)*yiq2 +f4(2,i+3)*yiq2*three+f4(4,i+3) +f3(2,i+6)*three) f5w(20,i)=(f5(5,i) +f4(3,i+3)*six +f3(1,i+6)*three)*yiq f5w(21,i)=(f5(6,i) +f4(4,i+3)*ten +f3(2,i+6)*p15 ) enddo do j= 1,21 r5(j,1)= r5(j,1)+f5w(j,1)*qmd3 r5(j,2)= r5(j,2)+f5w(j,2)*qmd3 r5(j,3)= r5(j,3)+f5w(j,3)*work(7) r5(j,4)= r5(j,4)+f5w(j,3)*work(8) enddo ! r6( 1)= r6( 1)+(f6(1)*xiq6+f5(1,3)*xiq4*p15+f4(1,6)*xiq2*p45+f3(1,9)*p15)*qmd3 r6( 2)= r6( 2)+(f6(1)*xiq4+f5(1,3)*xiq2*ten+f4(1,6)*p15)*qmd3xy r6( 3)= r6( 3)+(f6(2)*xiq4+f5(2,3)*xiq2*ten+f4(2,6)*p15)*qmd3x r6( 4)= r6( 4)+(f6(1)*x4y2+f5(1,3)*xiq4+f5(1,3)*xyiq2*six+f4(1,6)*xiq2*six & & +f4(1,6)*yiq2*three+f3(1,9)*three)*qmd3 r6( 5)= r6( 5)+(f6(2)*xiq4+f5(2,3)*xiq2*six+f4(2,6)*three)*qmd3y r6( 6)= r6( 6)+(f6(3)*xiq4+f5(1,3)*xiq4+f5(3,3)*xiq2*six+f4(1,6)*xiq2*six & & +f4(3,6)*three+f3(1,9)*three)*qmd3 r6( 7)= r6( 7)+(f6(1)*xyiq2+f5(1,3)*xiq2*three+f5(1,3)*yiq2*three+f4(1,6)*nine)*qmd3xy r6( 8)= r6( 8)+(f6(2)*xyiq2+f5(2,3)*xiq2+f5(2,3)*yiq2*three+f4(2,6)*three)*qmd3x r6( 9)= r6( 9)+(f6(3)*xiq2+f5(1,3)*xiq2+f5(3,3)*three+f4(1,6)*three)*qmd3xy r6(10)= r6(10)+(f6(4)*xiq2+f5(2,3)*xiq2*three+f5(4,3)*three+f4(2,6)*nine)*qmd3x r6(11)= r6(11)+(f6(1)*x2y4+f5(1,3)*xyiq2*six+f5(1,3)*yiq4+f4(1,6)*xiq2*three & & +f4(1,6)*yiq2*six+f3(1,9)*three)*qmd3 r6(12)= r6(12)+(f6(2)*xyiq2+f5(2,3)*xiq2*three+f5(2,3)*yiq2+f4(2,6)*three)*qmd3y r6(13)= r6(13)+(f6(3)*xyiq2+f5(1,3)*xyiq2+f5(3,3)*xiq2+f5(3,3)*yiq2+f4(1,6)*xiq2 & & +f4(1,6)*yiq2+f4(3,6)+f3(1,9))*qmd3 r6(14)= r6(14)+(f6(4)*xiq2+f5(2,3)*xiq2*three+f5(4,3)+f4(2,6)*three)*qmd3y r6(15)= r6(15)+(f6(5)*xiq2+f5(3,3)*xiq2*six+f5(5,3)+f4(1,6)*xiq2*three+f4(3,6)*six & & +f3(1,9)*three)*qmd3 r6(16)= r6(16)+(f6(1)*yiq4+f5(1,3)*yiq2*ten+f4(1,6)*p15)*qmd3xy r6(17)= r6(17)+(f6(2)*yiq4+f5(2,3)*yiq2*six+f4(2,6)*three)*qmd3x r6(18)= r6(18)+(f6(3)*yiq2+f5(1,3)*yiq2+f5(3,3)*three+f4(1,6)*three)*qmd3xy r6(19)= r6(19)+(f6(4)*yiq2+f5(2,3)*yiq2*three+f5(4,3)+f4(2,6)*three)*qmd3x r6(20)= r6(20)+(f6(5)+f5(3,3)*six+f4(1,6)*three)*qmd3xy r6(21)= r6(21)+(f6(6)+f5(4,3)*ten+f4(2,6)*p15)*qmd3x r6(22)= r6(22)+(f6(1)*yiq6+f5(1,3)*yiq4*p15+f4(1,6)*yiq2*p45+f3(1,9)*p15)*qmd3 r6(23)= r6(23)+(f6(2)*yiq4+f5(2,3)*yiq2*ten+f4(2,6)*p15)*qmd3y r6(24)= r6(24)+(f6(3)*yiq4+f5(1,3)*yiq4+f5(3,3)*yiq2*six+f4(1,6)*yiq2*six & & +f4(3,6)*three+f3(1,9)*three)*qmd3 r6(25)= r6(25)+(f6(4)*yiq2+f5(2,3)*yiq2*three+f5(4,3)*three+f4(2,6)*nine)*qmd3y r6(26)= r6(26)+(f6(5)*yiq2+f5(3,3)*yiq2*six+f5(5,3)+f4(1,6)*yiq2*three+f4(3,6)*six & & +f3(1,9)*three)*qmd3 r6(27)= r6(27)+(f6(6)+f5(4,3)*ten+f4(2,6)*p15)*qmd3y r6(28)= r6(28)+(f6(7)+f5(5,3)*p15+f4(3,6)*p45+f3(1,9)*p15)*qmd3 enddo ! call int2dpdp1(eri,r0,r1,r2,r3,r4,r5,r6,xzkl(1),xzkl(2)) ! rot2(1,1)= rot(1,1)*rot(1,1) rot2(2,1)= rot(2,1)*rot(2,1) rot2(3,1)= rot(3,1)*rot(3,1) rot2(4,1)= rot(1,1)*rot(2,1)*two rot2(5,1)= rot(1,1)*rot(3,1)*two rot2(6,1)= rot(2,1)*rot(3,1)*two do l= 2,3 rot2(1,l)= rot(1,1)*rot(1,l)*sqrt3 rot2(2,l)= rot(2,1)*rot(2,l)*sqrt3 rot2(3,l)= rot(3,1)*rot(3,l)*sqrt3 rot2(4,l)=(rot(1,1)*rot(2,l)+rot(2,1)*rot(1,l))*sqrt3 rot2(5,l)=(rot(1,1)*rot(3,l)+rot(3,1)*rot(1,l))*sqrt3 rot2(6,l)=(rot(2,1)*rot(3,l)+rot(3,1)*rot(2,l))*sqrt3 enddo do l= 2,3 rot2(1,l*2)= rot(1,l)*rot(1,l) rot2(2,l*2)= rot(2,l)*rot(2,l) rot2(3,l*2)= rot(3,l)*rot(3,l) rot2(4,l*2)= rot(1,l)*rot(2,l)*two rot2(5,l*2)= rot(1,l)*rot(3,l)*two rot2(6,l*2)= rot(2,l)*rot(3,l)*two enddo rot2(1,5)= rot(1,2)*rot(1,3)*sqrt3 rot2(2,5)= rot(2,2)*rot(2,3)*sqrt3 rot2(3,5)= rot(3,2)*rot(3,3)*sqrt3 rot2(4,5)=(rot(1,2)*rot(2,3)+rot(2,2)*rot(1,3))*sqrt3 rot2(5,5)=(rot(1,2)*rot(3,3)+rot(3,2)*rot(1,3))*sqrt3 rot2(6,5)=(rot(2,2)*rot(3,3)+rot(3,2)*rot(2,3))*sqrt3 ! do l= 1,6 rot3(l,1)= rot2(l,2) rot3(l,2)= rot2(l,5) rot3(l,3)= rot2(l,6)-(rot2(l,1)+rot2(l,4))*half rot3(l,4)= rot2(l,3) rot3(l,5)=(rot2(l,1)-rot2(l,4))*sqrt3h enddo ! do j= 1,6 do k= 1,3 do l= 1,6 work(1)= eri(l,k,j,1) work(2)= eri(l,k,j,2) work(3)= eri(l,k,j,3) eri(l,k,j,1)= work(1)*rot(1,1)+work(2)*rot(2,1)+work(3)*rot(3,1) eri(l,k,j,2)= work(1)*rot(1,2)+work(2)*rot(2,2)+work(3)*rot(3,2) eri(l,k,j,3)= work(1)*rot(1,3)+work(2)*rot(2,3)+work(3)*rot(3,3) enddo enddo enddo ! if(nbfijkl(2) == 6)then do i= 1,3 do k= 1,3 do l= 1,6 do j= 1,6 work(j)= eri(l,k,j,i) enddo do j= 1,6 eri(l,k,j,i)= work(1)*rot2(1,j)+work(2)*rot2(2,j)+work(3)*rot2(3,j) & & +work(4)*rot2(4,j)+work(5)*rot2(5,j)+work(6)*rot2(6,j) enddo enddo enddo enddo else do i= 1,3 do k= 1,3 do l= 1,6 do j= 1,6 work(j)= eri(l,k,j,i) enddo do j= 1,5 eri(l,k,j,i)= work(1)*rot3(1,j)+work(2)*rot3(2,j)+work(3)*rot3(3,j) & & +work(4)*rot3(4,j)+work(5)*rot3(5,j)+work(6)*rot3(6,j) enddo enddo enddo enddo endif ! do i= 1,3 do j= 1,nbfijkl(2) do l= 1,6 work(1)= eri(l,1,j,i) work(2)= eri(l,2,j,i) work(3)= eri(l,3,j,i) eri(l,1,j,i)= work(1)*rot(1,1)+work(2)*rot(2,1)+work(3)*rot(3,1) eri(l,2,j,i)= work(1)*rot(1,2)+work(2)*rot(2,2)+work(3)*rot(3,2) eri(l,3,j,i)= work(1)*rot(1,3)+work(2)*rot(2,3)+work(3)*rot(3,3) enddo enddo enddo ! if(nbfijkl(4) == 6)then do i= 1,3 do j= 1,nbfijkl(2) do k= 1,3 do l= 1,6 phmdint(l,k,j,i)= & & eri(1,k,j,i)*rot2(1,l)+eri(2,k,j,i)*rot2(2,l)+eri(3,k,j,i)*rot2(3,l) & & +eri(4,k,j,i)*rot2(4,l)+eri(5,k,j,i)*rot2(5,l)+eri(6,k,j,i)*rot2(6,l) enddo enddo enddo enddo else do i= 1,3 do j= 1,nbfijkl(2) do k= 1,3 do l= 1,5 phmdint(l,k,j,i)= & & eri(1,k,j,i)*rot3(1,l)+eri(2,k,j,i)*rot3(2,l)+eri(3,k,j,i)*rot3(3,l) & & +eri(4,k,j,i)*rot3(4,l)+eri(5,k,j,i)*rot3(5,l)+eri(6,k,j,i)*rot3(6,l) enddo enddo enddo enddo endif ! return end !------------------------------------------------------- subroutine int2dpdp1(eri,r0,r1,r2,r3,r4,r5,r6,qx,qz) !------------------------------------------------------- implicit none integer :: i, j, k, l, ijcycle real(8),parameter :: two=2.0D+00, three=3.0D+00, four=4.0D+00, six=6.0D+00, nine=9.0D+00 real(8),intent(in) :: r0(9), r1(3,18), r2(6,21), r3(10,18), r4(15,10), r5(21,4), r6(28) real(8),intent(in) :: qx, qz real(8),intent(out) :: eri(6,3,6,3) real(8) :: rrr(10), rxyz(19), xx, xz, zz, xxx, xxz, xzz, zzz ! xx= qx*qx xz= qx*qz zz= qz*qz xxx= qx*qx*qx xxz= qx*qx*qz xzz= qx*qz*qz zzz= qz*qz*qz ijcycle= 0 do i= 1,3 do j= 1,6 ijcycle= ijcycle+1 select case(ijcycle) case(1) rrr( 1)=-r6(1)-r4(1,3)*three-r4(1,8)*three-r2(1,13)*nine rrr( 2)=-r6(2)-r4(2,3)*three-r4(2,8)-r2(4,13)*three rrr( 3)=-r6(3)-r4(3,3)*three-r4(3,8)-r2(5,13)*three rrr( 4)=-r6(4)-r4(4,3)*three-r4(1,8)-r2(1,13)*three rrr( 5)=-r6(5)-r4(5,3)*three rrr( 6)=-r6(6)-r4(6,3)*three-r4(1,8)-r2(1,13)*three rrr( 7)=-r6(7)-r4(7,3)*three-r4(2,8)*three-r2(4,13)*nine rrr( 8)=-r6(8)-r4(8,3)*three-r4(3,8)-r2(5,13)*three rrr( 9)=-r6(9)-r4(9,3)*three-r4(2,8)-r2(4,13)*three rrr(10)=-r6(10)-r4(10,3)*three-r4(3,8)*three-r2(5,13)*nine rxyz( 1)=-r5(1,3)-r3(1,8)*three-r3(1,16)-r1(1,16)*three rxyz( 2)=-r5(1,4)-r3(1,9)*three-r3(1,17)-r1(1,17)*three rxyz( 3)=-r4(1,9)-r2(1,14)*three rxyz( 4)=-r4(1,10)-r2(1,15)*three rxyz( 5)=-r3(1,18)-r1(1,18)*three rxyz( 6)=-r5(4,4)-r3(4,9)*three-r3(1,17)-r1(1,17)*three rxyz( 7)=-r5(6,3)-r3(6,8)*three-r3(1,16)-r1(1,16)*three rxyz( 8)=-r5(6,4)-r3(6,9)*three-r3(1,17)-r1(1,17)*three rxyz( 9)=-r5(3,3)-r3(3,8)*three rxyz(10)=-r5(3,4)-r3(3,9)*three rxyz(11)=-r4(3,9)-r2(5,14)*three rxyz(12)=-r4(3,10)-r2(5,15)*three rxyz(13)=-r5(2,3)-r3(2,8)*three rxyz(14)=-r5(2,4)-r3(2,9)*three rxyz(15)=-r5(5,3)-r3(5,8)*three rxyz(16)=-r5(5,4)-r3(5,9)*three rxyz(17)=-r4(2,9)-r2(4,14)*three rxyz(18)=-r4(2,10)-r2(4,15)*three rxyz(19)=-r5(4,3)-r3(4,8)*three-r3(1,16)-r1(1,16)*three case(2) rrr( 1)=-r6(4)-r4(1,3)-r4(4,8)*three-r2(1,13)*three rrr( 2)=-r6(7)-r4(2,3)-r4(7,8)-r2(4,13) rrr( 3)=-r6(8)-r4(3,3)-r4(8,8)-r2(5,13) rrr( 4)=-r6(11)-r4(4,3)-r4(4,8)-r2(1,13) rrr( 5)=-r6(12)-r4(5,3) rrr( 6)=-r6(13)-r4(6,3)-r4(4,8)-r2(1,13) rrr( 7)=-r6(16)-r4(7,3)-r4(7,8)*three-r2(4,13)*three rrr( 8)=-r6(17)-r4(8,3)-r4(8,8)-r2(5,13) rrr( 9)=-r6(18)-r4(9,3)-r4(7,8)-r2(4,13) rrr(10)=-r6(19)-r4(10,3)-r4(8,8)*three-r2(5,13)*three rxyz( 1)=-r5(4,3)-r3(1,8)-r3(4,16)-r1(1,16) rxyz( 2)=-r5(4,4)-r3(1,9)-r3(4,17)-r1(1,17) rxyz( 3)=-r4(4,9)-r2(1,14) rxyz( 4)=-r4(4,10)-r2(1,15) rxyz( 5)=-r3(4,18)-r1(1,18) rxyz( 6)=-r5(11,4)-r3(4,9)-r3(4,17)-r1(1,17) rxyz( 7)=-r5(13,3)-r3(6,8)-r3(4,16)-r1(1,16) rxyz( 8)=-r5(13,4)-r3(6,9)-r3(4,17)-r1(1,17) rxyz( 9)=-r5(8,3)-r3(3,8) rxyz(10)=-r5(8,4)-r3(3,9) rxyz(11)=-r4(8,9)-r2(5,14) rxyz(12)=-r4(8,10)-r2(5,15) rxyz(13)=-r5(7,3)-r3(2,8) rxyz(14)=-r5(7,4)-r3(2,9) rxyz(15)=-r5(12,3)-r3(5,8) rxyz(16)=-r5(12,4)-r3(5,9) rxyz(17)=-r4(7,9)-r2(4,14) rxyz(18)=-r4(7,10)-r2(4,15) rxyz(19)=-r5(11,3)-r3(4,8)-r3(4,16)-r1(1,16) case(3) rrr( 1)=-r6(6)+r5(3,1)*two-r4(1,1)-r4(1,3)-r4(6,8)*three+r3(3,10)*six & & -r2(1,7)*three-r2(1,13)*three rrr( 2)=-r6(9)+r5(5,1)*two-r4(2,1)-r4(2,3)-r4(9,8)+r3(5,10)*two-r2(4,7)-r2(4,13) rrr( 3)=-r6(10)+r5(6,1)*two-r4(3,1)-r4(3,3)-r4(10,8)+r3(6,10)*two-r2(5,7)-r2(5,13) rrr( 4)=-r6(13)+r5(8,1)*two-r4(4,1)-r4(4,3)-r4(6,8)+r3(3,10)*two-r2(1,7)-r2(1,13) rrr( 5)=-r6(14)+r5(9,1)*two-r4(5,1)-r4(5,3) rrr( 6)=-r6(15)+r5(10,1)*two-r4(6,1)-r4(6,3)-r4(6,8)+r3(3,10)*two-r2(1,7)-r2(1,13) rrr( 7)=-r6(18)+r5(12,1)*two-r4(7,1)-r4(7,3)-r4(9,8)*three+r3(5,10)*six & & -r2(4,7)*three-r2(4,13)*three rrr( 8)=-r6(19)+r5(13,1)*two-r4(8,1)-r4(8,3)-r4(10,8)+r3(6,10)*two-r2(5,7)-r2(5,13) rrr( 9)=-r6(20)+r5(14,1)*two-r4(9,1)-r4(9,3)-r4(9,8)+r3(5,10)*two-r2(4,7)-r2(4,13) rrr(10)=-r6(21)+r5(15,1)*two-r4(10,1)-r4(10,3)-r4(10,8)*three+r3(6,10)*six & & -r2(5,7)*three-r2(5,13)*three rxyz( 1)=-r5(6,3)+r4(3,4)*two-r3(1,4)-r3(1,8)-r3(6,16)+r2(5,16)*two-r1(1,10)-r1(1,16) rxyz( 2)=-r5(6,4)+r4(3,5)*two-r3(1,5)-r3(1,9)-r3(6,17)+r2(5,17)*two-r1(1,11)-r1(1,17) rxyz( 3)=-r4(6,9)+r3(3,11)*two-r2(1,8)-r2(1,14) rxyz( 4)=-r4(6,10)+r3(3,12)*two-r2(1,9)-r2(1,15) rxyz( 5)=-r3(6,18)+r2(5,18)*two-r1(1,12)-r1(1,18) rxyz( 6)=-r5(13,4)+r4(8,5)*two-r3(4,5)-r3(4,9)-r3(6,17)+r2(5,17)*two-r1(1,11) & & -r1(1,17) rxyz( 7)=-r5(15,3)+r4(10,4)*two-r3(6,4)-r3(6,8)-r3(6,16)+r2(5,16)*two-r1(1,10) & & -r1(1,16) rxyz( 8)=-r5(15,4)+r4(10,5)*two-r3(6,5)-r3(6,9)-r3(6,17)+r2(5,17)*two-r1(1,11) & & -r1(1,17) rxyz( 9)=-r5(10,3)+r4(6,4)*two-r3(3,4)-r3(3,8) rxyz(10)=-r5(10,4)+r4(6,5)*two-r3(3,5)-r3(3,9) rxyz(11)=-r4(10,9)+r3(6,11)*two-r2(5,8)-r2(5,14) rxyz(12)=-r4(10,10)+r3(6,12)*two-r2(5,9)-r2(5,15) rxyz(13)=-r5(9,3)+r4(5,4)*two-r3(2,4)-r3(2,8) rxyz(14)=-r5(9,4)+r4(5,5)*two-r3(2,5)-r3(2,9) rxyz(15)=-r5(14,3)+r4(9,4)*two-r3(5,4)-r3(5,8) rxyz(16)=-r5(14,4)+r4(9,5)*two-r3(5,5)-r3(5,9) rxyz(17)=-r4(9,9)+r3(5,11)*two-r2(4,8)-r2(4,14) rxyz(18)=-r4(9,10)+r3(5,12)*two-r2(4,9)-r2(4,15) rxyz(19)=-r5(13,3)+r4(8,4)*two-r3(4,4)-r3(4,8)-r3(6,16)+r2(5,16)*two-r1(1,10) & & -r1(1,16) case(4) rrr( 1)=-r6(2)-r4(2,3)-r4(2,8)*three-r2(4,13)*three rrr( 2)=-r6(4)-r4(4,3)-r4(4,8)-r2(2,13) rrr( 3)=-r6(5)-r4(5,3)-r4(5,8)-r2(6,13) rrr( 4)=-r6(7)-r4(7,3)-r4(2,8)-r2(4,13) rrr( 5)=-r6(8)-r4(8,3) rrr( 6)=-r6(9)-r4(9,3)-r4(2,8)-r2(4,13) rrr( 7)=-r6(11)-r4(11,3)-r4(4,8)*three-r2(2,13)*three rrr( 8)=-r6(12)-r4(12,3)-r4(5,8)-r2(6,13) rrr( 9)=-r6(13)-r4(13,3)-r4(4,8)-r2(2,13) rrr(10)=-r6(14)-r4(14,3)-r4(5,8)*three-r2(6,13)*three rxyz( 1)=-r5(2,3)-r3(2,8)-r3(2,16)-r1(2,16) rxyz( 2)=-r5(2,4)-r3(2,9)-r3(2,17)-r1(2,17) rxyz( 3)=-r4(2,9)-r2(4,14) rxyz( 4)=-r4(2,10)-r2(4,15) rxyz( 5)=-r3(2,18)-r1(2,18) rxyz( 6)=-r5(7,4)-r3(7,9)-r3(2,17)-r1(2,17) rxyz( 7)=-r5(9,3)-r3(9,8)-r3(2,16)-r1(2,16) rxyz( 8)=-r5(9,4)-r3(9,9)-r3(2,17)-r1(2,17) rxyz( 9)=-r5(5,3)-r3(5,8) rxyz(10)=-r5(5,4)-r3(5,9) rxyz(11)=-r4(5,9)-r2(6,14) rxyz(12)=-r4(5,10)-r2(6,15) rxyz(13)=-r5(4,3)-r3(4,8) rxyz(14)=-r5(4,4)-r3(4,9) rxyz(15)=-r5(8,3)-r3(8,8) rxyz(16)=-r5(8,4)-r3(8,9) rxyz(17)=-r4(4,9)-r2(2,14) rxyz(18)=-r4(4,10)-r2(2,15) rxyz(19)=-r5(7,3)-r3(7,8)-r3(2,16)-r1(2,16) case(5) rrr( 1)=-r6(3)+r5(1,1)-r4(3,3)-r4(3,8)*three+r3(1,2)+r3(1,10)*three & & -r2(5,13)*three+r1(1,4)*three rrr( 2)=-r6(5)+r5(2,1)-r4(5,3)-r4(5,8)+r3(2,2)+r3(2,10)-r2(6,13)+r1(2,4) rrr( 3)=-r6(6)+r5(3,1)-r4(6,3)-r4(6,8)+r3(3,2)+r3(3,10)-r2(3,13)+r1(3,4) rrr( 4)=-r6(8)+r5(4,1)-r4(8,3)-r4(3,8)+r3(4,2)+r3(1,10)-r2(5,13)+r1(1,4) rrr( 5)=-r6(9)+r5(5,1)-r4(9,3)+r3(5,2) rrr( 6)=-r6(10)+r5(6,1)-r4(10,3)-r4(3,8)+r3(6,2)+r3(1,10)-r2(5,13)+r1(1,4) rrr( 7)=-r6(12)+r5(7,1)-r4(12,3)-r4(5,8)*three+r3(7,2)+r3(2,10)*three & & -r2(6,13)*three+r1(2,4)*three rrr( 8)=-r6(13)+r5(8,1)-r4(13,3)-r4(6,8)+r3(8,2)+r3(3,10)-r2(3,13)+r1(3,4) rrr( 9)=-r6(14)+r5(9,1)-r4(14,3)-r4(5,8)+r3(9,2)+r3(2,10)-r2(6,13)+r1(2,4) rrr(10)=-r6(15)+r5(10,1)-r4(15,3)-r4(6,8)*three+r3(10,2)+r3(3,10)*three & & -r2(3,13)*three+r1(3,4)*three rxyz( 1)=-r5(3,3)+r4(1,4)-r3(3,8)-r3(3,16)+r2(1,3)+r2(1,16)-r1(3,16)+r0(4) rxyz( 2)=-r5(3,4)+r4(1,5)-r3(3,9)-r3(3,17)+r2(1,4)+r2(1,17)-r1(3,17)+r0(5) rxyz( 3)=-r4(3,9)+r3(1,11)-r2(5,14)+r1(1,5) rxyz( 4)=-r4(3,10)+r3(1,12)-r2(5,15)+r1(1,6) rxyz( 5)=-r3(3,18)+r2(1,18)-r1(3,18)+r0(6) rxyz( 6)=-r5(8,4)+r4(4,5)-r3(8,9)-r3(3,17)+r2(2,4)+r2(1,17)-r1(3,17)+r0(5) rxyz( 7)=-r5(10,3)+r4(6,4)-r3(10,8)-r3(3,16)+r2(3,3)+r2(1,16)-r1(3,16)+r0(4) rxyz( 8)=-r5(10,4)+r4(6,5)-r3(10,9)-r3(3,17)+r2(3,4)+r2(1,17)-r1(3,17)+r0(5) rxyz( 9)=-r5(6,3)+r4(3,4)-r3(6,8)+r2(5,3) rxyz(10)=-r5(6,4)+r4(3,5)-r3(6,9)+r2(5,4) rxyz(11)=-r4(6,9)+r3(3,11)-r2(3,14)+r1(3,5) rxyz(12)=-r4(6,10)+r3(3,12)-r2(3,15)+r1(3,6) rxyz(13)=-r5(5,3)+r4(2,4)-r3(5,8)+r2(4,3) rxyz(14)=-r5(5,4)+r4(2,5)-r3(5,9)+r2(4,4) rxyz(15)=-r5(9,3)+r4(5,4)-r3(9,8)+r2(6,3) rxyz(16)=-r5(9,4)+r4(5,5)-r3(9,9)+r2(6,4) rxyz(17)=-r4(5,9)+r3(2,11)-r2(6,14)+r1(2,5) rxyz(18)=-r4(5,10)+r3(2,12)-r2(6,15)+r1(2,6) rxyz(19)=-r5(8,3)+r4(4,4)-r3(8,8)-r3(3,16)+r2(2,3)+r2(1,16)-r1(3,16)+r0(4) case(6) rrr( 1)=-r6(5)+r5(2,1)-r4(5,8)*three+r3(2,10)*three rrr( 2)=-r6(8)+r5(4,1)-r4(8,8)+r3(4,10) rrr( 3)=-r6(9)+r5(5,1)-r4(9,8)+r3(5,10) rrr( 4)=-r6(12)+r5(7,1)-r4(5,8)+r3(2,10) rrr( 5)=-r6(13)+r5(8,1) rrr( 6)=-r6(14)+r5(9,1)-r4(5,8)+r3(2,10) rrr( 7)=-r6(17)+r5(11,1)-r4(8,8)*three+r3(4,10)*three rrr( 8)=-r6(18)+r5(12,1)-r4(9,8)+r3(5,10) rrr( 9)=-r6(19)+r5(13,1)-r4(8,8)+r3(4,10) rrr(10)=-r6(20)+r5(14,1)-r4(9,8)*three+r3(5,10)*three rxyz( 1)=-r5(5,3)+r4(2,4)-r3(5,16)+r2(4,16) rxyz( 2)=-r5(5,4)+r4(2,5)-r3(5,17)+r2(4,17) rxyz( 3)=-r4(5,9)+r3(2,11) rxyz( 4)=-r4(5,10)+r3(2,12) rxyz( 5)=-r3(5,18)+r2(4,18) rxyz( 6)=-r5(12,4)+r4(7,5)-r3(5,17)+r2(4,17) rxyz( 7)=-r5(14,3)+r4(9,4)-r3(5,16)+r2(4,16) rxyz( 8)=-r5(14,4)+r4(9,5)-r3(5,17)+r2(4,17) rxyz( 9)=-r5(9,3)+r4(5,4) rxyz(10)=-r5(9,4)+r4(5,5) rxyz(11)=-r4(9,9)+r3(5,11) rxyz(12)=-r4(9,10)+r3(5,12) rxyz(13)=-r5(8,3)+r4(4,4) rxyz(14)=-r5(8,4)+r4(4,5) rxyz(15)=-r5(13,3)+r4(8,4) rxyz(16)=-r5(13,4)+r4(8,5) rxyz(17)=-r4(8,9)+r3(4,11) rxyz(18)=-r4(8,10)+r3(4,12) rxyz(19)=-r5(12,3)+r4(7,4)-r3(5,16)+r2(4,16) case(7) do k= 1,3 do l= 1,6 eri(l,k,1,2)= eri(l,k,4,1) enddo enddo cycle case(8) rrr( 1)=-r6(7)-r4(2,3)*three-r4(7,8)*three-r2(4,13)*nine rrr( 2)=-r6(11)-r4(4,3)*three-r4(11,8)-r2(2,13)*three rrr( 3)=-r6(12)-r4(5,3)*three-r4(12,8)-r2(6,13)*three rrr( 4)=-r6(16)-r4(7,3)*three-r4(7,8)-r2(4,13)*three rrr( 5)=-r6(17)-r4(8,3)*three rrr( 6)=-r6(18)-r4(9,3)*three-r4(7,8)-r2(4,13)*three rrr( 7)=-r6(22)-r4(11,3)*three-r4(11,8)*three-r2(2,13)*nine rrr( 8)=-r6(23)-r4(12,3)*three-r4(12,8)-r2(6,13)*three rrr( 9)=-r6(24)-r4(13,3)*three-r4(11,8)-r2(2,13)*three rrr(10)=-r6(25)-r4(14,3)*three-r4(12,8)*three-r2(6,13)*nine rxyz( 1)=-r5(7,3)-r3(2,8)*three-r3(7,16)-r1(2,16)*three rxyz( 2)=-r5(7,4)-r3(2,9)*three-r3(7,17)-r1(2,17)*three rxyz( 3)=-r4(7,9)-r2(4,14)*three rxyz( 4)=-r4(7,10)-r2(4,15)*three rxyz( 5)=-r3(7,18)-r1(2,18)*three rxyz( 6)=-r5(16,4)-r3(7,9)*three-r3(7,17)-r1(2,17)*three rxyz( 7)=-r5(18,3)-r3(9,8)*three-r3(7,16)-r1(2,16)*three rxyz( 8)=-r5(18,4)-r3(9,9)*three-r3(7,17)-r1(2,17)*three rxyz( 9)=-r5(12,3)-r3(5,8)*three rxyz(10)=-r5(12,4)-r3(5,9)*three rxyz(11)=-r4(12,9)-r2(6,14)*three rxyz(12)=-r4(12,10)-r2(6,15)*three rxyz(13)=-r5(11,3)-r3(4,8)*three rxyz(14)=-r5(11,4)-r3(4,9)*three rxyz(15)=-r5(17,3)-r3(8,8)*three rxyz(16)=-r5(17,4)-r3(8,9)*three rxyz(17)=-r4(11,9)-r2(2,14)*three rxyz(18)=-r4(11,10)-r2(2,15)*three rxyz(19)=-r5(16,3)-r3(7,8)*three-r3(7,16)-r1(2,16)*three case(9) rrr( 1)=-r6(9)+r5(5,1)*two-r4(2,1)-r4(2,3)-r4(9,8)*three+r3(5,10)*six & & -r2(4,7)*three-r2(4,13)*three rrr( 2)=-r6(13)+r5(8,1)*two-r4(4,1)-r4(4,3)-r4(13,8)+r3(8,10)*two-r2(2,7)-r2(2,13) rrr( 3)=-r6(14)+r5(9,1)*two-r4(5,1)-r4(5,3)-r4(14,8)+r3(9,10)*two-r2(6,7)-r2(6,13) rrr( 4)=-r6(18)+r5(12,1)*two-r4(7,1)-r4(7,3)-r4(9,8)+r3(5,10)*two-r2(4,7)-r2(4,13) rrr( 5)=-r6(19)+r5(13,1)*two-r4(8,1)-r4(8,3) rrr( 6)=-r6(20)+r5(14,1)*two-r4(9,1)-r4(9,3)-r4(9,8)+r3(5,10)*two-r2(4,7)-r2(4,13) rrr( 7)=-r6(24)+r5(17,1)*two-r4(11,1)-r4(11,3)-r4(13,8)*three+r3(8,10)*six & & -r2(2,7)*three-r2(2,13)*three rrr( 8)=-r6(25)+r5(18,1)*two-r4(12,1)-r4(12,3)-r4(14,8)+r3(9,10)*two-r2(6,7)-r2(6,13) rrr( 9)=-r6(26)+r5(19,1)*two-r4(13,1)-r4(13,3)-r4(13,8)+r3(8,10)*two-r2(2,7)-r2(2,13) rrr(10)=-r6(27)+r5(20,1)*two-r4(14,1)-r4(14,3)-r4(14,8)*three+r3(9,10)*six & & -r2(6,7)*three-r2(6,13)*three rxyz( 1)=-r5(9,3)+r4(5,4)*two-r3(2,4)-r3(2,8)-r3(9,16)+r2(6,16)*two-r1(2,10)-r1(2,16) rxyz( 2)=-r5(9,4)+r4(5,5)*two-r3(2,5)-r3(2,9)-r3(9,17)+r2(6,17)*two-r1(2,11)-r1(2,17) rxyz( 3)=-r4(9,9)+r3(5,11)*two-r2(4,8)-r2(4,14) rxyz( 4)=-r4(9,10)+r3(5,12)*two-r2(4,9)-r2(4,15) rxyz( 5)=-r3(9,18)+r2(6,18)*two-r1(2,12)-r1(2,18) rxyz( 6)=-r5(18,4)+r4(12,5)*two-r3(7,5)-r3(7,9)-r3(9,17)+r2(6,17)*two-r1(2,11) & & -r1(2,17) rxyz( 7)=-r5(20,3)+r4(14,4)*two-r3(9,4)-r3(9,8)-r3(9,16)+r2(6,16)*two-r1(2,10) & & -r1(2,16) rxyz( 8)=-r5(20,4)+r4(14,5)*two-r3(9,5)-r3(9,9)-r3(9,17)+r2(6,17)*two-r1(2,11) & & -r1(2,17) rxyz( 9)=-r5(14,3)+r4(9,4)*two-r3(5,4)-r3(5,8) rxyz(10)=-r5(14,4)+r4(9,5)*two-r3(5,5)-r3(5,9) rxyz(11)=-r4(14,9)+r3(9,11)*two-r2(6,8)-r2(6,14) rxyz(12)=-r4(14,10)+r3(9,12)*two-r2(6,9)-r2(6,15) rxyz(13)=-r5(13,3)+r4(8,4)*two-r3(4,4)-r3(4,8) rxyz(14)=-r5(13,4)+r4(8,5)*two-r3(4,5)-r3(4,9) rxyz(15)=-r5(19,3)+r4(13,4)*two-r3(8,4)-r3(8,8) rxyz(16)=-r5(19,4)+r4(13,5)*two-r3(8,5)-r3(8,9) rxyz(17)=-r4(13,9)+r3(8,11)*two-r2(2,8)-r2(2,14) rxyz(18)=-r4(13,10)+r3(8,12)*two-r2(2,9)-r2(2,15) rxyz(19)=-r5(18,3)+r4(12,4)*two-r3(7,4)-r3(7,8)-r3(9,16)+r2(6,16)*two-r1(2,10) & & -r1(2,16) case(10) do k= 1,3 do l= 1,6 eri(l,k,4,2)= eri(l,k,2,1) enddo enddo cycle case(11) do k= 1,3 do l= 1,6 eri(l,k,5,2)= eri(l,k,6,1) enddo enddo cycle case(12) rrr( 1)=-r6(8)+r5(4,1)-r4(3,3)-r4(8,8)*three+r3(1,2)+r3(4,10)*three & & -r2(5,13)*three+r1(1,4)*three rrr( 2)=-r6(12)+r5(7,1)-r4(5,3)-r4(12,8)+r3(2,2)+r3(7,10)-r2(6,13)+r1(2,4) rrr( 3)=-r6(13)+r5(8,1)-r4(6,3)-r4(13,8)+r3(3,2)+r3(8,10)-r2(3,13)+r1(3,4) rrr( 4)=-r6(17)+r5(11,1)-r4(8,3)-r4(8,8)+r3(4,2)+r3(4,10)-r2(5,13)+r1(1,4) rrr( 5)=-r6(18)+r5(12,1)-r4(9,3)+r3(5,2) rrr( 6)=-r6(19)+r5(13,1)-r4(10,3)-r4(8,8)+r3(6,2)+r3(4,10)-r2(5,13)+r1(1,4) rrr( 7)=-r6(23)+r5(16,1)-r4(12,3)-r4(12,8)*three+r3(7,2)+r3(7,10)*three & & -r2(6,13)*three+r1(2,4)*three rrr( 8)=-r6(24)+r5(17,1)-r4(13,3)-r4(13,8)+r3(8,2)+r3(8,10)-r2(3,13)+r1(3,4) rrr( 9)=-r6(25)+r5(18,1)-r4(14,3)-r4(12,8)+r3(9,2)+r3(7,10)-r2(6,13)+r1(2,4) rrr(10)=-r6(26)+r5(19,1)-r4(15,3)-r4(13,8)*three+r3(10,2)+r3(8,10)*three & & -r2(3,13)*three+r1(3,4)*three rxyz( 1)=-r5(8,3)+r4(4,4)-r3(3,8)-r3(8,16)+r2(1,3)+r2(2,16)-r1(3,16)+r0(4) rxyz( 2)=-r5(8,4)+r4(4,5)-r3(3,9)-r3(8,17)+r2(1,4)+r2(2,17)-r1(3,17)+r0(5) rxyz( 3)=-r4(8,9)+r3(4,11)-r2(5,14)+r1(1,5) rxyz( 4)=-r4(8,10)+r3(4,12)-r2(5,15)+r1(1,6) rxyz( 5)=-r3(8,18)+r2(2,18)-r1(3,18)+r0(6) rxyz( 6)=-r5(17,4)+r4(11,5)-r3(8,9)-r3(8,17)+r2(2,4)+r2(2,17)-r1(3,17)+r0(5) rxyz( 7)=-r5(19,3)+r4(13,4)-r3(10,8)-r3(8,16)+r2(3,3)+r2(2,16)-r1(3,16)+r0(4) rxyz( 8)=-r5(19,4)+r4(13,5)-r3(10,9)-r3(8,17)+r2(3,4)+r2(2,17)-r1(3,17)+r0(5) rxyz( 9)=-r5(13,3)+r4(8,4)-r3(6,8)+r2(5,3) rxyz(10)=-r5(13,4)+r4(8,5)-r3(6,9)+r2(5,4) rxyz(11)=-r4(13,9)+r3(8,11)-r2(3,14)+r1(3,5) rxyz(12)=-r4(13,10)+r3(8,12)-r2(3,15)+r1(3,6) rxyz(13)=-r5(12,3)+r4(7,4)-r3(5,8)+r2(4,3) rxyz(14)=-r5(12,4)+r4(7,5)-r3(5,9)+r2(4,4) rxyz(15)=-r5(18,3)+r4(12,4)-r3(9,8)+r2(6,3) rxyz(16)=-r5(18,4)+r4(12,5)-r3(9,9)+r2(6,4) rxyz(17)=-r4(12,9)+r3(7,11)-r2(6,14)+r1(2,5) rxyz(18)=-r4(12,10)+r3(7,12)-r2(6,15)+r1(2,6) rxyz(19)=-r5(17,3)+r4(11,4)-r3(8,8)-r3(8,16)+r2(2,3)+r2(2,16)-r1(3,16)+r0(4) case(13) rrr( 1)=-r6(3)+r5(1,2)-r4(3,3)-r4(3,8)*three+r3(1,3)+r3(1,13)*three & & -r2(5,13)*three+r1(1,7)*three rrr( 2)=-r6(5)+r5(2,2)-r4(5,3)-r4(5,8)+r3(2,3)+r3(2,13)-r2(6,13)+r1(2,7) rrr( 3)=-r6(6)+r5(3,2)-r4(6,3)-r4(6,8)+r3(3,3)+r3(3,13)-r2(3,13)+r1(3,7) rrr( 4)=-r6(8)+r5(4,2)-r4(8,3)-r4(3,8)+r3(4,3)+r3(1,13)-r2(5,13)+r1(1,7) rrr( 5)=-r6(9)+r5(5,2)-r4(9,3)+r3(5,3) rrr( 6)=-r6(10)+r5(6,2)-r4(10,3)-r4(3,8)+r3(6,3)+r3(1,13)-r2(5,13)+r1(1,7) rrr( 7)=-r6(12)+r5(7,2)-r4(12,3)-r4(5,8)*three+r3(7,3)+r3(2,13)*three & & -r2(6,13)*three+r1(2,7)*three rrr( 8)=-r6(13)+r5(8,2)-r4(13,3)-r4(6,8)+r3(8,3)+r3(3,13)-r2(3,13)+r1(3,7) rrr( 9)=-r6(14)+r5(9,2)-r4(14,3)-r4(5,8)+r3(9,3)+r3(2,13)-r2(6,13)+r1(2,7) rrr(10)=-r6(15)+r5(10,2)-r4(15,3)-r4(6,8)*three+r3(10,3)+r3(3,13)*three & & -r2(3,13)*three+r1(3,7)*three rxyz( 1)=-r5(3,3)+r4(1,6)-r3(3,8)-r3(3,16)+r2(1,5)+r2(1,19)-r1(3,16)+r0(7) rxyz( 2)=-r5(3,4)+r4(1,7)-r3(3,9)-r3(3,17)+r2(1,6)+r2(1,20)-r1(3,17)+r0(8) rxyz( 3)=-r4(3,9)+r3(1,14)-r2(5,14)+r1(1,8) rxyz( 4)=-r4(3,10)+r3(1,15)-r2(5,15)+r1(1,9) rxyz( 5)=-r3(3,18)+r2(1,21)-r1(3,18)+r0(9) rxyz( 6)=-r5(8,4)+r4(4,7)-r3(8,9)-r3(3,17)+r2(2,6)+r2(1,20)-r1(3,17)+r0(8) rxyz( 7)=-r5(10,3)+r4(6,6)-r3(10,8)-r3(3,16)+r2(3,5)+r2(1,19)-r1(3,16)+r0(7) rxyz( 8)=-r5(10,4)+r4(6,7)-r3(10,9)-r3(3,17)+r2(3,6)+r2(1,20)-r1(3,17)+r0(8) rxyz( 9)=-r5(6,3)+r4(3,6)-r3(6,8)+r2(5,5) rxyz(10)=-r5(6,4)+r4(3,7)-r3(6,9)+r2(5,6) rxyz(11)=-r4(6,9)+r3(3,14)-r2(3,14)+r1(3,8) rxyz(12)=-r4(6,10)+r3(3,15)-r2(3,15)+r1(3,9) rxyz(13)=-r5(5,3)+r4(2,6)-r3(5,8)+r2(4,5) rxyz(14)=-r5(5,4)+r4(2,7)-r3(5,9)+r2(4,6) rxyz(15)=-r5(9,3)+r4(5,6)-r3(9,8)+r2(6,5) rxyz(16)=-r5(9,4)+r4(5,7)-r3(9,9)+r2(6,6) rxyz(17)=-r4(5,9)+r3(2,14)-r2(6,14)+r1(2,8) rxyz(18)=-r4(5,10)+r3(2,15)-r2(6,15)+r1(2,9) rxyz(19)=-r5(8,3)+r4(4,6)-r3(8,8)-r3(3,16)+r2(2,5)+r2(1,19)-r1(3,16)+r0(7) case(14) rrr( 1)=-r6(8)+r5(4,2)-r4(3,3)-r4(8,8)*three+r3(1,3)+r3(4,13)*three & & -r2(5,13)*three+r1(1,7)*three rrr( 2)=-r6(12)+r5(7,2)-r4(5,3)-r4(12,8)+r3(2,3)+r3(7,13)-r2(6,13)+r1(2,7) rrr( 3)=-r6(13)+r5(8,2)-r4(6,3)-r4(13,8)+r3(3,3)+r3(8,13)-r2(3,13)+r1(3,7) rrr( 4)=-r6(17)+r5(11,2)-r4(8,3)-r4(8,8)+r3(4,3)+r3(4,13)-r2(5,13)+r1(1,7) rrr( 5)=-r6(18)+r5(12,2)-r4(9,3)+r3(5,3) rrr( 6)=-r6(19)+r5(13,2)-r4(10,3)-r4(8,8)+r3(6,3)+r3(4,13)-r2(5,13)+r1(1,7) rrr( 7)=-r6(23)+r5(16,2)-r4(12,3)-r4(12,8)*three+r3(7,3)+r3(7,13)*three & & -r2(6,13)*three+r1(2,7)*three rrr( 8)=-r6(24)+r5(17,2)-r4(13,3)-r4(13,8)+r3(8,3)+r3(8,13)-r2(3,13)+r1(3,7) rrr( 9)=-r6(25)+r5(18,2)-r4(14,3)-r4(12,8)+r3(9,3)+r3(7,13)-r2(6,13)+r1(2,7) rrr(10)=-r6(26)+r5(19,2)-r4(15,3)-r4(13,8)*three+r3(10,3)+r3(8,13)*three & & -r2(3,13)*three+r1(3,7)*three rxyz( 1)=-r5(8,3)+r4(4,6)-r3(3,8)-r3(8,16)+r2(1,5)+r2(2,19)-r1(3,16)+r0(7) rxyz( 2)=-r5(8,4)+r4(4,7)-r3(3,9)-r3(8,17)+r2(1,6)+r2(2,20)-r1(3,17)+r0(8) rxyz( 3)=-r4(8,9)+r3(4,14)-r2(5,14)+r1(1,8) rxyz( 4)=-r4(8,10)+r3(4,15)-r2(5,15)+r1(1,9) rxyz( 5)=-r3(8,18)+r2(2,21)-r1(3,18)+r0(9) rxyz( 6)=-r5(17,4)+r4(11,7)-r3(8,9)-r3(8,17)+r2(2,6)+r2(2,20)-r1(3,17)+r0(8) rxyz( 7)=-r5(19,3)+r4(13,6)-r3(10,8)-r3(8,16)+r2(3,5)+r2(2,19)-r1(3,16)+r0(7) rxyz( 8)=-r5(19,4)+r4(13,7)-r3(10,9)-r3(8,17)+r2(3,6)+r2(2,20)-r1(3,17)+r0(8) rxyz( 9)=-r5(13,3)+r4(8,6)-r3(6,8)+r2(5,5) rxyz(10)=-r5(13,4)+r4(8,7)-r3(6,9)+r2(5,6) rxyz(11)=-r4(13,9)+r3(8,14)-r2(3,14)+r1(3,8) rxyz(12)=-r4(13,10)+r3(8,15)-r2(3,15)+r1(3,9) rxyz(13)=-r5(12,3)+r4(7,6)-r3(5,8)+r2(4,5) rxyz(14)=-r5(12,4)+r4(7,7)-r3(5,9)+r2(4,6) rxyz(15)=-r5(18,3)+r4(12,6)-r3(9,8)+r2(6,5) rxyz(16)=-r5(18,4)+r4(12,7)-r3(9,9)+r2(6,6) rxyz(17)=-r4(12,9)+r3(7,14)-r2(6,14)+r1(2,8) rxyz(18)=-r4(12,10)+r3(7,15)-r2(6,15)+r1(2,9) rxyz(19)=-r5(17,3)+r4(11,6)-r3(8,8)-r3(8,16)+r2(2,5)+r2(2,19)-r1(3,16)+r0(7) case(15) rrr( 1)=-r6(10)+r5(6,1)*two+r5(6,2)-r4(3,1)-r4(3,2)*two-r4(3,3)*three & & -r4(10,8)*three+r3(1,1)+r3(1,2)*two+r3(1,3)+r3(6,10)*six+r3(6,13)*three & & -r2(5,7)*three-r2(5,10)*six-r2(5,13)*nine+r1(1,1)*three+r1(1,4)*six & & +r1(1,7)*three rrr( 2)=-r6(14)+r5(9,1)*two+r5(9,2)-r4(5,1)-r4(5,2)*two-r4(5,3)*three-r4(14,8) & & +r3(2,1)+r3(2,2)*two+r3(2,3)+r3(9,10)*two+r3(9,13)-r2(6,7)-r2(6,10)*two & & -r2(6,13)*three+r1(2,1)+r1(2,4)*two+r1(2,7) rrr( 3)=-r6(15)+r5(10,1)*two+r5(10,2)-r4(6,1)-r4(6,2)*two-r4(6,3)*three & & -r4(15,8)+r3(3,1)+r3(3,2)*two+r3(3,3)+r3(10,10)*two+r3(10,13)-r2(3,7) & & -r2(3,10)*two-r2(3,13)*three+r1(3,1)+r1(3,4)*two+r1(3,7) rrr( 4)=-r6(19)+r5(13,1)*two+r5(13,2)-r4(8,1)-r4(8,2)*two-r4(8,3)*three & & -r4(10,8)+r3(4,1)+r3(4,2)*two+r3(4,3)+r3(6,10)*two+r3(6,13)-r2(5,7) & & -r2(5,10)*two-r2(5,13)*three+r1(1,1)+r1(1,4)*two+r1(1,7) rrr( 5)=-r6(20)+r5(14,1)*two+r5(14,2)-r4(9,1)-r4(9,2)*two-r4(9,3)*three & & +r3(5,1)+r3(5,2)*two+r3(5,3) rrr( 6)=-r6(21)+r5(15,1)*two+r5(15,2)-r4(10,1)-r4(10,2)*two-r4(10,3)*three & & -r4(10,8)+r3(6,1)+r3(6,2)*two+r3(6,3)+r3(6,10)*two+r3(6,13)-r2(5,7) & & -r2(5,10)*two-r2(5,13)*three+r1(1,1)+r1(1,4)*two+r1(1,7) rrr( 7)=-r6(25)+r5(18,1)*two+r5(18,2)-r4(12,1)-r4(12,2)*two-r4(12,3)*three & & -r4(14,8)*three+r3(7,1)+r3(7,2)*two+r3(7,3)+r3(9,10)*six+r3(9,13)*three & & -r2(6,7)*three-r2(6,10)*six-r2(6,13)*nine+r1(2,1)*three+r1(2,4)*six & & +r1(2,7)*three rrr( 8)=-r6(26)+r5(19,1)*two+r5(19,2)-r4(13,1)-r4(13,2)*two-r4(13,3)*three & & -r4(15,8)+r3(8,1)+r3(8,2)*two+r3(8,3)+r3(10,10)*two+r3(10,13)-r2(3,7) & & -r2(3,10)*two-r2(3,13)*three+r1(3,1)+r1(3,4)*two+r1(3,7) rrr( 9)=-r6(27)+r5(20,1)*two+r5(20,2)-r4(14,1)-r4(14,2)*two-r4(14,3)*three & & -r4(14,8)+r3(9,1)+r3(9,2)*two+r3(9,3)+r3(9,10)*two+r3(9,13)-r2(6,7) & & -r2(6,10)*two-r2(6,13)*three+r1(2,1)+r1(2,4)*two+r1(2,7) rrr(10)=-r6(28)+r5(21,1)*two+r5(21,2)-r4(15,1)-r4(15,2)*two-r4(15,3)*three & & -r4(15,8)*three+r3(10,1)+r3(10,2)*two+r3(10,3)+r3(10,10)*six & & +r3(10,13)*three-r2(3,7)*three-r2(3,10)*six-r2(3,13)*nine+r1(3,1)*three & & +r1(3,4)*six+r1(3,7)*three rxyz( 1)=-r5(10,3)+r4(6,4)*two+r4(6,6)-r3(3,4)-r3(3,6)*two-r3(3,8)*three-r3(10,16) & & +r2(1,1)+r2(1,3)*two+r2(1,5)+r2(3,16)*two+r2(3,19)-r1(3,10)-r1(3,13)*two & & -r1(3,16)*three+r0(1)+r0(4)*two+r0(7) rxyz( 2)=-r5(10,4)+r4(6,5)*two+r4(6,7)-r3(3,5)-r3(3,7)*two-r3(3,9)*three-r3(10,17) & & +r2(1,2)+r2(1,4)*two+r2(1,6)+r2(3,17)*two+r2(3,20)-r1(3,11)-r1(3,14)*two & & -r1(3,17)*three+r0(2)+r0(5)*two+r0(8) rxyz( 3)=-r4(10,9)+r3(6,11)*two+r3(6,14)-r2(5,8)-r2(5,11)*two-r2(5,14)*three & & +r1(1,2)+r1(1,5)*two+r1(1,8) rxyz( 4)=-r4(10,10)+r3(6,12)*two+r3(6,15)-r2(5,9)-r2(5,12)*two-r2(5,15)*three & & +r1(1,3)+r1(1,6)*two+r1(1,9) rxyz( 5)=-r3(10,18)+r2(3,18)*two+r2(3,21)-r1(3,12)-r1(3,15)*two-r1(3,18)*three & & +r0(3)+r0(6)*two+r0(9) rxyz( 6)=-r5(19,4)+r4(13,5)*two+r4(13,7)-r3(8,5)-r3(8,7)*two-r3(8,9)*three & & -r3(10,17)+r2(2,2)+r2(2,4)*two+r2(2,6)+r2(3,17)*two+r2(3,20)-r1(3,11) & & -r1(3,14)*two-r1(3,17)*three+r0(2)+r0(5)*two+r0(8) rxyz( 7)=-r5(21,3)+r4(15,4)*two+r4(15,6)-r3(10,4)-r3(10,6)*two-r3(10,8)*three & & -r3(10,16)+r2(3,1)+r2(3,3)*two+r2(3,5)+r2(3,16)*two+r2(3,19)-r1(3,10) & & -r1(3,13)*two-r1(3,16)*three+r0(1)+r0(4)*two+r0(7) rxyz( 8)=-r5(21,4)+r4(15,5)*two+r4(15,7)-r3(10,5)-r3(10,7)*two-r3(10,9)*three & & -r3(10,17)+r2(3,2)+r2(3,4)*two+r2(3,6)+r2(3,17)*two+r2(3,20)-r1(3,11) & & -r1(3,14)*two-r1(3,17)*three+r0(2)+r0(5)*two+r0(8) rxyz( 9)=-r5(15,3)+r4(10,4)*two+r4(10,6)-r3(6,4)-r3(6,6)*two-r3(6,8)*three+r2(5,1) & & +r2(5,3)*two+r2(5,5) rxyz(10)=-r5(15,4)+r4(10,5)*two+r4(10,7)-r3(6,5)-r3(6,7)*two-r3(6,9)*three+r2(5,2) & & +r2(5,4)*two+r2(5,6) rxyz(11)=-r4(15,9)+r3(10,11)*two+r3(10,14)-r2(3,8)-r2(3,11)*two-r2(3,14)*three & & +r1(3,2)+r1(3,5)*two+r1(3,8) rxyz(12)=-r4(15,10)+r3(10,12)*two+r3(10,15)-r2(3,9)-r2(3,12)*two-r2(3,15)*three & & +r1(3,3)+r1(3,6)*two+r1(3,9) rxyz(13)=-r5(14,3)+r4(9,4)*two+r4(9,6)-r3(5,4)-r3(5,6)*two-r3(5,8)*three+r2(4,1) & & +r2(4,3)*two+r2(4,5) rxyz(14)=-r5(14,4)+r4(9,5)*two+r4(9,7)-r3(5,5)-r3(5,7)*two-r3(5,9)*three+r2(4,2) & & +r2(4,4)*two +r2(4,6) rxyz(15)=-r5(20,3)+r4(14,4)*two+r4(14,6)-r3(9,4)-r3(9,6)*two-r3(9,8)*three+r2(6,1) & & +r2(6,3)*two+r2(6,5) rxyz(16)=-r5(20,4)+r4(14,5)*two+r4(14,7)-r3(9,5)-r3(9,7)*two-r3(9,9)*three+r2(6,2) & & +r2(6,4)*two+r2(6,6) rxyz(17)=-r4(14,9)+r3(9,11)*two+r3(9,14)-r2(6,8)-r2(6,11)*two-r2(6,14)*three & & +r1(2,2)+r1(2,5)*two+r1(2,8) rxyz(18)=-r4(14,10)+r3(9,12)*two+r3(9,15)-r2(6,9)-r2(6,12)*two-r2(6,15)*three & & +r1(2,3)+r1(2,6)*two+r1(2,9) rxyz(19)=-r5(19,3)+r4(13,4)*two+r4(13,6)-r3(8,4)-r3(8,6)*two-r3(8,8)*three & & -r3(10,16)+r2(2,1)+r2(2,3)*two+r2(2,5)+r2(3,16)*two+r2(3,19)-r1(3,10) & & -r1(3,13)*two-r1(3,16)*three+r0(1)+r0(4)*two+r0(7) case(16) rrr( 1)=-r6(5)+r5(2,2)-r4(5,8)*three+r3(2,13)*three rrr( 2)=-r6(8)+r5(4,2)-r4(8,8)+r3(4,13) rrr( 3)=-r6(9)+r5(5,2)-r4(9,8)+r3(5,13) rrr( 4)=-r6(12)+r5(7,2)-r4(5,8)+r3(2,13) rrr( 5)=-r6(13)+r5(8,2) rrr( 6)=-r6(14)+r5(9,2)-r4(5,8)+r3(2,13) rrr( 7)=-r6(17)+r5(11,2)-r4(8,8)*three+r3(4,13)*three rrr( 8)=-r6(18)+r5(12,2)-r4(9,8)+r3(5,13) rrr( 9)=-r6(19)+r5(13,2)-r4(8,8)+r3(4,13) rrr(10)=-r6(20)+r5(14,2)-r4(9,8)*three+r3(5,13)*three rxyz( 1)=-r5(5,3)+r4(2,6)-r3(5,16)+r2(4,19) rxyz( 2)=-r5(5,4)+r4(2,7)-r3(5,17)+r2(4,20) rxyz( 3)=-r4(5,9)+r3(2,14) rxyz( 4)=-r4(5,10)+r3(2,15) rxyz( 5)=-r3(5,18)+r2(4,21) rxyz( 6)=-r5(12,4)+r4(7,7)-r3(5,17)+r2(4,20) rxyz( 7)=-r5(14,3)+r4(9,6)-r3(5,16)+r2(4,19) rxyz( 8)=-r5(14,4)+r4(9,7)-r3(5,17)+r2(4,20) rxyz( 9)=-r5(9,3)+r4(5,6) rxyz(10)=-r5(9,4)+r4(5,7) rxyz(11)=-r4(9,9)+r3(5,14) rxyz(12)=-r4(9,10)+r3(5,15) rxyz(13)=-r5(8,3)+r4(4,6) rxyz(14)=-r5(8,4)+r4(4,7) rxyz(15)=-r5(13,3)+r4(8,6) rxyz(16)=-r5(13,4)+r4(8,7) rxyz(17)=-r4(8,9)+r3(4,14) rxyz(18)=-r4(8,10)+r3(4,15) rxyz(19)=-r5(12,3)+r4(7,6)-r3(5,16)+r2(4,19) case(17) rrr( 1)=-r6(6)+r5(3,1)+r5(3,2)-r4(1,2)-r4(1,3)-r4(6,8)*three+r3(3,10)*three & & +r3(3,13)*three-r2(1,10)*three-r2(1,13)*three rrr( 2)=-r6(9)+r5(5,1)+r5(5,2)-r4(2,2)-r4(2,3)-r4(9,8)+r3(5,10)+r3(5,13) & & -r2(4,10)-r2(4,13) rrr( 3)=-r6(10)+r5(6,1)+r5(6,2)-r4(3,2)-r4(3,3)-r4(10,8)+r3(6,10)+r3(6,13) & & -r2(5,10)-r2(5,13) rrr( 4)=-r6(13)+r5(8,1)+r5(8,2)-r4(4,2)-r4(4,3)-r4(6,8)+r3(3,10)+r3(3,13) & & -r2(1,10)-r2(1,13) rrr( 5)=-r6(14)+r5(9,1)+r5(9,2)-r4(5,2)-r4(5,3) rrr( 6)=-r6(15)+r5(10,1)+r5(10,2)-r4(6,2)-r4(6,3)-r4(6,8)+r3(3,10)+r3(3,13) & & -r2(1,10)-r2(1,13) rrr( 7)=-r6(18)+r5(12,1)+r5(12,2)-r4(7,2)-r4(7,3)-r4(9,8)*three+r3(5,10)*three & & +r3(5,13)*three-r2(4,10)*three-r2(4,13)*three rrr( 8)=-r6(19)+r5(13,1)+r5(13,2)-r4(8,2)-r4(8,3)-r4(10,8)+r3(6,10)+r3(6,13) & & -r2(5,10)-r2(5,13) rrr( 9)=-r6(20)+r5(14,1)+r5(14,2)-r4(9,2)-r4(9,3)-r4(9,8)+r3(5,10)+r3(5,13) & & -r2(4,10)-r2(4,13) rrr(10)=-r6(21)+r5(15,1)+r5(15,2)-r4(10,2)-r4(10,3)-r4(10,8)*three & & +r3(6,10)*three+r3(6,13)*three-r2(5,10)*three-r2(5,13)*three rxyz( 1)=-r5(6,3)+r4(3,4)+r4(3,6)-r3(1,6)-r3(1,8)-r3(6,16)+r2(5,16)+r2(5,19) & & -r1(1,13)-r1(1,16) rxyz( 2)=-r5(6,4)+r4(3,5)+r4(3,7)-r3(1,7)-r3(1,9)-r3(6,17)+r2(5,17)+r2(5,20) & & -r1(1,14)-r1(1,17) rxyz( 3)=-r4(6,9)+r3(3,11)+r3(3,14)-r2(1,11)-r2(1,14) rxyz( 4)=-r4(6,10)+r3(3,12)+r3(3,15)-r2(1,12)-r2(1,15) rxyz( 5)=-r3(6,18)+r2(5,18)+r2(5,21)-r1(1,15)-r1(1,18) rxyz( 6)=-r5(13,4)+r4(8,5)+r4(8,7)-r3(4,7)-r3(4,9)-r3(6,17)+r2(5,17)+r2(5,20) & & -r1(1,14)-r1(1,17) rxyz( 7)=-r5(15,3)+r4(10,4)+r4(10,6)-r3(6,6)-r3(6,8)-r3(6,16)+r2(5,16)+r2(5,19) & & -r1(1,13)-r1(1,16) rxyz( 8)=-r5(15,4)+r4(10,5)+r4(10,7)-r3(6,7)-r3(6,9)-r3(6,17)+r2(5,17)+r2(5,20) & & -r1(1,14)-r1(1,17) rxyz( 9)=-r5(10,3)+r4(6,4)+r4(6,6)-r3(3,6)-r3(3,8) rxyz(10)=-r5(10,4)+r4(6,5)+r4(6,7)-r3(3,7)-r3(3,9) rxyz(11)=-r4(10,9)+r3(6,11)+r3(6,14)-r2(5,11)-r2(5,14) rxyz(12)=-r4(10,10)+r3(6,12)+r3(6,15)-r2(5,12)-r2(5,15) rxyz(13)=-r5(9,3)+r4(5,4)+r4(5,6)-r3(2,6)-r3(2,8) rxyz(14)=-r5(9,4)+r4(5,5)+r4(5,7)-r3(2,7)-r3(2,9) rxyz(15)=-r5(14,3)+r4(9,4)+r4(9,6)-r3(5,6)-r3(5,8) rxyz(16)=-r5(14,4)+r4(9,5)+r4(9,7)-r3(5,7)-r3(5,9) rxyz(17)=-r4(9,9)+r3(5,11)+r3(5,14)-r2(4,11)-r2(4,14) rxyz(18)=-r4(9,10)+r3(5,12)+r3(5,15)-r2(4,12)-r2(4,15) rxyz(19)=-r5(13,3)+r4(8,4)+r4(8,6)-r3(4,6)-r3(4,8)-r3(6,16)+r2(5,16)+r2(5,19) & & -r1(1,13)-r1(1,16) case(18) rrr( 1)=-r6(9)+r5(5,1)+r5(5,2)-r4(2,2)-r4(2,3)-r4(9,8)*three+r3(5,10)*three & & +r3(5,13)*three-r2(4,10)*three-r2(4,13)*three rrr( 2)=-r6(13)+r5(8,1)+r5(8,2)-r4(4,2)-r4(4,3)-r4(13,8)+r3(8,10)+r3(8,13) & & -r2(2,10)-r2(2,13) rrr( 3)=-r6(14)+r5(9,1)+r5(9,2)-r4(5,2)-r4(5,3)-r4(14,8)+r3(9,10)+r3(9,13) & & -r2(6,10)-r2(6,13) rrr( 4)=-r6(18)+r5(12,1)+r5(12,2)-r4(7,2)-r4(7,3)-r4(9,8)+r3(5,10)+r3(5,13) & & -r2(4,10)-r2(4,13) rrr( 5)=-r6(19)+r5(13,1)+r5(13,2)-r4(8,2)-r4(8,3) rrr( 6)=-r6(20)+r5(14,1)+r5(14,2)-r4(9,2)-r4(9,3)-r4(9,8)+r3(5,10)+r3(5,13) & & -r2(4,10)-r2(4,13) rrr( 7)=-r6(24)+r5(17,1)+r5(17,2)-r4(11,2)-r4(11,3)-r4(13,8)*three & & +r3(8,10)*three+r3(8,13)*three-r2(2,10)*three-r2(2,13)*three rrr( 8)=-r6(25)+r5(18,1)+r5(18,2)-r4(12,2)-r4(12,3)-r4(14,8)+r3(9,10)+r3(9,13) & & -r2(6,10)-r2(6,13) rrr( 9)=-r6(26)+r5(19,1)+r5(19,2)-r4(13,2)-r4(13,3)-r4(13,8)+r3(8,10)+r3(8,13) & & -r2(2,10)-r2(2,13) rrr(10)=-r6(27)+r5(20,1)+r5(20,2)-r4(14,2)-r4(14,3)-r4(14,8)*three & & +r3(9,10)*three+r3(9,13)*three-r2(6,10)*three-r2(6,13)*three rxyz( 1)=-r5(9,3)+r4(5,4)+r4(5,6)-r3(2,6)-r3(2,8)-r3(9,16)+r2(6,16)+r2(6,19) & & -r1(2,13)-r1(2,16) rxyz( 2)=-r5(9,4)+r4(5,5)+r4(5,7)-r3(2,7)-r3(2,9)-r3(9,17)+r2(6,17)+r2(6,20) & & -r1(2,14)-r1(2,17) rxyz( 3)=-r4(9,9)+r3(5,11)+r3(5,14)-r2(4,11)-r2(4,14) rxyz( 4)=-r4(9,10)+r3(5,12)+r3(5,15)-r2(4,12)-r2(4,15) rxyz( 5)=-r3(9,18)+r2(6,18)+r2(6,21)-r1(2,15)-r1(2,18) rxyz( 6)=-r5(18,4)+r4(12,5)+r4(12,7)-r3(7,7)-r3(7,9)-r3(9,17)+r2(6,17)+r2(6,20) & & -r1(2,14)-r1(2,17) rxyz( 7)=-r5(20,3)+r4(14,4)+r4(14,6)-r3(9,6)-r3(9,8)-r3(9,16)+r2(6,16)+r2(6,19) & & -r1(2,13)-r1(2,16) rxyz( 8)=-r5(20,4)+r4(14,5)+r4(14,7)-r3(9,7)-r3(9,9)-r3(9,17)+r2(6,17)+r2(6,20) & & -r1(2,14)-r1(2,17) rxyz( 9)=-r5(14,3)+r4(9,4)+r4(9,6)-r3(5,6)-r3(5,8) rxyz(10)=-r5(14,4)+r4(9,5)+r4(9,7)-r3(5,7)-r3(5,9) rxyz(11)=-r4(14,9)+r3(9,11)+r3(9,14)-r2(6,11)-r2(6,14) rxyz(12)=-r4(14,10)+r3(9,12)+r3(9,15)-r2(6,12)-r2(6,15) rxyz(13)=-r5(13,3)+r4(8,4)+r4(8,6)-r3(4,6)-r3(4,8) rxyz(14)=-r5(13,4)+r4(8,5)+r4(8,7)-r3(4,7)-r3(4,9) rxyz(15)=-r5(19,3)+r4(13,4)+r4(13,6)-r3(8,6)-r3(8,8) rxyz(16)=-r5(19,4)+r4(13,5)+r4(13,7)-r3(8,7)-r3(8,9) rxyz(17)=-r4(13,9)+r3(8,11)+r3(8,14)-r2(2,11)-r2(2,14) rxyz(18)=-r4(13,10)+r3(8,12)+r3(8,15)-r2(2,12)-r2(2,15) rxyz(19)=-r5(18,3)+r4(12,4)+r4(12,6)-r3(7,6)-r3(7,8)-r3(9,16)+r2(6,16)+r2(6,19) & & -r1(2,13)-r1(2,16) end select eri(1,1,j,i)=+rrr(1)+(rxyz(1)*two+rxyz(2))*qx+(rxyz(3)+rxyz(4)*two)*xx+rxyz(5)*xxx eri(2,1,j,i)=+rrr(4)+rxyz(6)*qx eri(3,1,j,i)=+rrr(6)+rxyz(8)*qx+rxyz(9)*two*qz+rxyz(12)*two*xz+rxyz(3)*zz+rxyz(5)*xzz eri(4,1,j,i)=+rrr(2)+(rxyz(13)+rxyz(14))*qx+rxyz(18)*xx eri(5,1,j,i)=+rrr(3)+(rxyz(9)+rxyz(10))*qx+rxyz(1)*qz+rxyz(12)*xx+(rxyz(3)+rxyz(4))*xz & & +rxyz(5)*xxz eri(6,1,j,i)=+rrr(5)+rxyz(16)*qx+rxyz(13)*qz+rxyz(18)*xz eri(1,2,j,i)=+rrr(2)+rxyz(13)*two*qx+rxyz(17)*xx eri(2,2,j,i)=+rrr(7) eri(3,2,j,i)=+rrr(9)+rxyz(15)*two*qz+rxyz(17)*zz eri(4,2,j,i)=+rrr(4)+rxyz(19)*qx eri(5,2,j,i)=+rrr(5)+rxyz(15)*qx+rxyz(13)*qz+rxyz(17)*xz eri(6,2,j,i)=+rrr(8)+rxyz(19)*qz eri(1,3,j,i)=+rrr(3)+rxyz(9)*two*qx+rxyz(2)*qz+rxyz(11)*xx+rxyz(4)*two*xz+rxyz(5)*xxz eri(2,3,j,i)=+rrr(8)+rxyz(6)*qz eri(3,3,j,i)=+rrr(10)+(rxyz(7)*two+rxyz(8))*qz+(rxyz(11)+rxyz(12)*two)*zz+rxyz(5)*zzz eri(4,3,j,i)=+rrr(5)+rxyz(15)*qx+rxyz(14)*qz+rxyz(18)*xz eri(5,3,j,i)=+rrr(6)+rxyz(7)*qx+(rxyz(9)+rxyz(10))*qz+(rxyz(11)+rxyz(12))*xz+rxyz(4)*zz & & +rxyz(5)*xzz eri(6,3,j,i)=+rrr(9)+(rxyz(15)+rxyz(16))*qz+rxyz(18)*zz end do end do ! return end