1! This file is part of xtb. 2! 3! Copyright (C) 2017-2020 Stefan Grimme 4! 5! xtb is free software: you can redistribute it and/or modify it under 6! the terms of the GNU Lesser General Public License as published by 7! the Free Software Foundation, either version 3 of the License, or 8! (at your option) any later version. 9! 10! xtb is distributed in the hope that it will be useful, 11! but WITHOUT ANY WARRANTY; without even the implied warranty of 12! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 13! GNU Lesser General Public License for more details. 14! 15! You should have received a copy of the GNU Lesser General Public License 16! along with xtb. If not, see <https://www.gnu.org/licenses/>. 17 18 subroutine gdisp(n,iz,xyz,a1,a2,s8,abcscal,disp,g,cn,dcnij) 19 use xtb_mctc_accuracy, only : wp 20 use xtb_mctc_convert, only : autokcal, autoang => autoaa 21 use xtb_mctc_param, only: r2r4 => sqrt_z_r4_over_r2, 22 & rcov => covalent_radius_d3 23 use xtb_disp_ncoord, only : ncoord_d3 24 use xtb_disp_dftd3param 25 implicit none 26 27 integer max_elem,maxc 28 parameter (max_elem=94) 29 parameter (maxc =5) 30 real(wp) k1,k3 31 parameter (k1 =16) 32 parameter (k3 =-4) 33 34 integer n,iz(*) 35 real(wp) xyz(3,*) 36 real(wp) g(3,*) 37 real(wp) gd(3,n) 38 real(wp) gnorm 39 real(wp) dcnij(3,n,n) 40 real(wp) cn(n) 41 real(wp) abcscal 42 logical echo 43 44 integer iat,jat,i,j,kat 45 real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc 46 real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 47 real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 48 real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 49 real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr 50 real(wp) rthr3,s6 51 ! zerodamping stuff 52 real(wp) rs6,rs8 53 54 real(wp) rij(3),rik(3),rjk(3),r7,r9 55 real(wp) rik_dist,rjk_dist 56 real(wp) drij(n*(n+1)/2) !d(E)/d(r_ij) derivative wrt. dist. iat-jat 57 real(wp) drik,drjk 58 real(wp) rcovij 59 real(wp) dc6,c6chk !d(C6ij)/d(r_ij) 60 real(wp) expterm,dcni 61 real(wp) dcn !dCN(iat)/d(r_ij) is equal to 62 !dCN(jat)/d(r_ij) 63 real(wp) dc6_rest ! saves (1/r^6*f_dmp + 3*r4r2/r^8*f_dmp) for kat loop 64 integer,external :: lin 65 integer linij,linik,linjk 66 real(wp) vec(3),vec2(3) 67 real(wp) dc6ij(n,n) !dC6(iat,jat)/dCN(iat) in dc6ij(i,j) 68 !dC6(iat,jat)/cCN(jat) in dc6ij(j,i) 69 logical skip(n*(n+1)/2),noabc 70c some more for new faster derivative 71 real(wp) dc6iji,dc6ijj,x1 72 real(wp) dc6i(n) ! dE_disp/dCN(iat) in dc6i(iat) 73 real(wp) a1,a2,s8 74c for abccalc 75c cut-off radii for all element pairs 76 real(wp) r0ab(max_elem,max_elem) 77 logical abccalc(n*(n+1)/2) 78 real(wp) abcthr 79 real(wp) labc,rabc 80 real(wp) c6abc(n*(n+1)/2) 81 real(wp) r2abc(n*(n+1)/2) 82 real(wp) r3abc(n*(n+1)/2) 83 real(wp) c9,rav,rav3,fdmp,ang,angr9,eabc,dc9,dfdmp,dang 84 real(wp) r2ij,r2jk,r2ik,mijk,imjk,ijmk,rijk3 85 integer mat,linim,linjm,linkm,kk 86 real(wp) alp6,alp8,alp10 87 88 disp=0 89c EHJC start: set disp gradient to zero 90 gd=0 91 gnorm=0 92c EHJC end 93 if(a2.lt.1.d-6) return 94 95 rthr=5000.d0 96 cn_thr=1000.d0 97 abcthr=1600.d0 98 99 s6=1.0d0 100 alp=14. 101 ! for zero-damping 102! rs6= a1 103! rs8= a1 104! alp =a2 105 106 dc6i=0.0d0 107 dc6ij=0.0d0 108 drij=0.0d0 109 dc6_rest=0.0d0 110 dcn=0.0d0 111 kat=0 112 skip=.true. 113 noabc=.true. 114 if(abcscal.gt.1.d-6) noabc=.false. 115 116 dcnij=0.0d0 117 dc6i=0.0d0 118 eabc=0.0d0 119 abccalc=.FALSE. 120 121 alp6 = alp 122 alp8 = alp+2. 123 alp10= alp8+2. 124 125!JGB get r0 for abc 126 if(.not.noabc) then 127 call setr0ab(max_elem,autoang,r0ab) 128 endif 129 130c BJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJ 131c Becke-Johnson finite damping 132 133 call ncoord_d3(n,iz,xyz,cn,thr=cn_thr) 134 135! if(echo) write(*,*)'initializing D3 ...' 136! if(echo) write(*,'(a,4f10.4)')' s6,s8,a1,a2 ',s6,s8,a1,a2 137 138 do iat=1,n 139 do jat=1,iat-1 140 rij=xyz(:,jat)-xyz(:,iat) 141 r2=sum(rij*rij) 142 if (r2.gt.rthr) cycle 143 144 linij=lin(iat,jat) 145 r0=r0ab(iz(jat),iz(iat)) 146 r42=r2r4(iz(iat))*r2r4(iz(jat)) 147! 148! get_dC6_dCNij calculates the derivative dC6(iat,jat)/dCN(iat) and 149! dC6(iat,jat)/dCN(jat). 150! 151 call get_dC6_dCNij(number_of_references(iz(iat)), 152 & number_of_references(iz(jat)),cn(iat),cn(jat), 153 & iz(iat),iz(jat),iat,jat,c6,dc6iji,dc6ijj) 154 155 156 r=dsqrt(r2) 157 r4=r2*r2 158 r6=r4*r2 159 r7=r6*r 160 r8=r6*r2 161 r9=r8*r 162 163 if ((.not.noabc).and.(r2.lt.abcthr)) then 164! if (.not.noabc) then 165 abccalc(linij)=.TRUE. 166 dc6ij(iat,jat)=dc6iji 167 dc6ij(jat,iat)=dc6ijj 168 c6abc(linij)=c6 169 r2abc(linij)=r2 170 r3abc(linij)=(r/r0)**(1.0/3.0) 171 endif !noabc 172 173! *** zero damping version *** 174! Calculates damping functions: 175! t6 = (r/(rs6*r0))**(-alp6) 176! 177! damp6 =1.d0/( 1.d0+6.d0*t6 ) 178! t8 = (r/(rs8*r0))**(-alp8) 179! damp8 =1.d0/( 1.d0+6.d0*t8 ) 180 181! tmp1=s6*6.d0*damp6*C6/r7 182! tmp2=s8*6.d0*C6*r42*damp8/r9 183 184! drij(linij)=drij(linij)-tmp1 ! d(r^(-6))/d(r_ij) 185! . -4.d0*tmp2 186 187 188! drij(linij)=drij(linij) 189! . +tmp1*alp6*t6*damp6 !d(f_dmp)/d(r_ij) 190! . +3.d0*tmp2*alp8*t8*damp8 191! dc6_rest=s6/r6*damp6+3.d0*s8*r42/r8*damp8 192! *** end zero damping *** 193 194 195! **** BJ variant *** 196!! use BJ radius 197 R0=a1*dsqrt(3.0d0*r42)+a2 198 199 t6=(r6+R0**6) 200 t8=(r8+R0**8) 201 202 drij(linij)=drij(linij) 203 . -s6*C6*6.0d0*r4*r/(t6*t6) 204 . -s8*C6*24.0d0*r42*r6*r/(t8*t8) 205 206 dc6_rest=s6/t6+3.d0*s8*r42/t8 207! *** end BJ variant *** 208 209! saving all (1/r^6...)* dC6/dCN(i) for each atom 210 disp=disp-dc6_rest*c6 ! calculate E_disp for sanity check 211 dc6i(iat)=dc6i(iat)+dc6_rest*dc6iji 212 dc6i(jat)=dc6i(jat)+dc6_rest*dc6ijj 213 214 enddo !jat 215 enddo !iat 216 217 if(.not.noabc)then 218 219! write(*,*) 'doing analytical gradient O(N^3) ...' 220! if(echo)write(*,*) 'doing analytical gradient O(N^3) ...' 221 do iat=1,n 222 do jat=1,iat-1 223 linij=lin(iat,jat) 224 if(.NOT.abccalc(linij))cycle 225 r2ij=r2abc(linij) 226 do kat=1,jat-1 227 228 linik=lin(iat,kat) 229 linjk=lin(jat,kat) 230 if(.NOT.(abccalc(linjk).AND.abccalc(linik)))cycle !cutoff crit 231! calculating the 3body energy: 232 r2jk=r2abc(linjk) 233 r2ik=r2abc(linik) 234 c9=c6abc(linij)*c6abc(linjk)*c6abc(linik) 235 c9=abcscal*dsqrt(c9) 236 rav=r3abc(linij)*r3abc(linjk)*r3abc(linik) 237 fdmp=1.d0/(1.d0+6.d0*(0.75d0*rav)**(-alp8)) 238 mijk=-r2ij+r2jk+r2ik 239 imjk= r2ij-r2jk+r2ik 240 ijmk= r2ij+r2jk-r2ik 241 rijk3=r2ij*r2jk*r2ik 242 rav3=rijk3**1.5 243 ang=0.375d0*ijmk*imjk*mijk/rijk3 244 angr9=(ang +1.0d0) 245 . /rav3 246 247 eabc=eabc+c9*angr9*fdmp 248!end of 3body energy calculation 249 250!start calculating the derivatives of each part w.r.t. r_ij 251 252 r=dsqrt(r2ij) 253 dfdmp=-2.d0*alp8*(0.75d0*rav)**(-alp8)*fdmp*fdmp 254 255 dang=-0.375d0*(r2ij**3+r2ij**2*(r2jk+r2ik) 256 . +r2ij*(3.0d0*r2jk**2+2.0*r2jk*r2ik+3.0*r2ik**2) 257 . -5.0*(r2jk-r2ik)**2*(r2jk+r2ik)) 258 . /(r*rijk3*rav3) 259 260 261 tmp1=dfdmp/r*c9*angr9-dang*c9*fdmp 262 drij(linij)=drij(linij)+tmp1 263 264!start calculating the derivatives of each part w.r.t. r_jk 265 r=dsqrt(r2jk) 266 267 dang=-0.375d0*(r2jk**3+r2jk**2*(r2ik+r2ij) 268 . +r2jk*(3.0d0*r2ik**2+2.0*r2ik*r2ij+3.0*r2ij**2) 269 . -5.0*(r2ik-r2ij)**2*(r2ik+r2ij)) 270 . /(r*rijk3*rav3) 271 272 drij(linjk)=drij(linjk) 273 . +dfdmp/r*c9*angr9-dang*c9*fdmp 274 275 276!start calculating the derivatives of each part w.r.t. r_ik 277 r=dsqrt(r2abc(linik)) 278 279 dang=-0.375d0*(r2ik**3+r2ik**2*(r2jk+r2ij) 280 . +r2ik*(3.0d0*r2jk**2+2.0*r2jk*r2ij+3.0*r2ij**2) 281 . -5.0*(r2jk-r2ij)**2*(r2jk+r2ij)) 282 . /(r*rijk3*rav3) 283 284 drij(linik)=drij(linik) 285 . +dfdmp/r*c9*angr9-dang*c9*fdmp 286 287 288 289! calculate rest* dc9/dcn(iat) and sum it up for every atom ijk 290 dc6_rest=angr9*fdmp 291 292 dc9=dc6ij(iat,jat)/c6abc(linij)+dc6ij(iat,kat)/ 293 . c6abc(linik) 294 dc9=-0.5d0*c9*dc9 295 dc6i(iat)=dc6i(iat)+dc6_rest*dc9 296 297 dc9=dc6ij(jat,iat)/c6abc(linij)+dc6ij(jat,kat)/c6abc(linjk) 298 dc9=-0.5d0*c9*dc9 299 dc6i(jat)=dc6i(jat)+dc6_rest*dc9 300 301 dc9=dc6ij(kat,iat)/c6abc(linik)+dc6ij(kat,jat)/c6abc(linjk) 302 dc9=-0.5d0*c9*dc9 303 dc6i(kat)=dc6i(kat)+dc6_rest*dc9 304 305 ENDDO !kat 306 ENDDO !jat 307 ENDDO !iat 308 309c EHJC start: get ATM energy 310 disp=disp+eabc 311c EHJC end 312 313 endif !noabc 314 315 316! After calculating all derivatives dE/dr_ij w.r.t. distances, 317! the grad w.r.t. the coordinates is calculated dE/dr_ij * dr_ij/dxyz_i 318 do iat=2,n 319 do jat=1,iat-1 320 linij=lin(iat,jat) 321 rij=xyz(:,jat)-xyz(:,iat) 322 r2=sum(rij*rij) 323 r=dsqrt(r2) 324 if (r2.lt.cn_thr) then 325 rcovij=rcov(iz(iat))+rcov(iz(jat)) 326 expterm=exp(-k1*(rcovij/r-1.d0)) 327 dcn=-k1*rcovij*expterm/ 328 . (r*r*(expterm+1.d0)*(expterm+1.d0)) 329 else 330 dcn=0.d0 331 endif 332 x1=drij(linij)+dcn*(dc6i(iat)+dc6i(jat)) 333 334 g(:,iat)=g(:,iat)+x1*rij/r 335 g(:,jat)=g(:,jat)-x1*rij/r 336 ! now dCN/dxyz 337! dcn(1:3,j,i) : derivative of CN(j) for xyz-displacements of atom i 338 dcnij(:,jat,jat)=dcnij(:,jat,jat)+dcn*rij/r 339 dcnij(:,iat,jat)=dcn*rij/r 340 dcnij(:,jat,iat)=-dcn*rij/r 341 dcnij(:,iat,iat)=dcnij(:,iat,iat)-dcn*rij/r 342 enddo !iat 343 enddo !jat 344 345 999 continue 346 347! write(*,'('' Edisp /kcal,au:'',f11.4,f12.8)') disp*autokcal,disp 348 349c EHJC start: write disp gradient to file 350c gnorm=sum(abs(g(1:3,1:n))) 351c write(*,*) 352c write(*,*)'|G|=',gnorm 353c call outg(n,g,'dftd3_xec') 354c EHJC end 355 end subroutine gdisp 356 357 358CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 359C The N E W gradC6 routine C 360CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 361! 362 subroutine get_dC6_dCNij(mxci,mxcj,cni,cnj, 363 . izi,izj,iat,jat,c6check,dc6i,dc6j) 364 use xtb_mctc_accuracy, only : wp 365 use xtb_disp_dftd3param 366 367 IMPLICIT NONE 368 real(wp) k1,k3 369 parameter (k1 =16) 370 parameter (k3 =-4) 371 integer mxci,mxcj !mxc(iz(iat)) 372 real(wp) cni,cnj,term 373 integer iat,jat,izi,izj 374 real(wp) dc6i,dc6j,c6check 375 376 377 integer i,j,a,b 378 real(wp) zaehler,nenner,dzaehler_i,dnenner_i,dzaehler_j,dnenner_j 379 real(wp) expterm,cn_refi,cn_refj,c6ref,r 380 real(wp) c6mem,r_save 381 382 383 384 c6mem=-1.d99 385 r_save=9999.0 386 zaehler=0.0d0 387 nenner=0.0d0 388 389 dzaehler_i=0.d0 390 dnenner_i=0.d0 391 dzaehler_j=0.d0 392 dnenner_j=0.d0 393 394 395 DO a=1,mxci 396 DO b=1,mxcj 397 c6ref=get_c6(a,b,izi,izj)!c6ab(izi,izj,a,b,1) 398 if (c6ref.gt.0) then 399! c6mem=c6ref 400 cn_refi=reference_cn(a,izi) !c6ab(izi,izj,a,b,2) 401 cn_refj=reference_cn(b,izj) !c6ab(izi,izj,a,b,3) 402 r=(cn_refi-cni)*(cn_refi-cni)+(cn_refj-cnj)*(cn_refj-cnj) 403 if (r.lt.r_save) then 404 r_save=r 405 c6mem=c6ref 406 endif 407 expterm=exp(k3*r) 408 zaehler=zaehler+c6ref*expterm 409 nenner=nenner+expterm 410 expterm=expterm*2.d0*k3 411 term=expterm*(cni-cn_refi) 412 dzaehler_i=dzaehler_i+c6ref*term 413 dnenner_i =dnenner_i + term 414 415 term=expterm*(cnj-cn_refj) 416 dzaehler_j=dzaehler_j+c6ref*term 417 dnenner_j =dnenner_j + term 418 endif 419 ENDDO !b 420 ENDDO !a 421 422 if (nenner.gt.1.0d-99) then 423 c6check=zaehler/nenner 424 dc6i=((dzaehler_i*nenner)-(dnenner_i*zaehler)) 425 . /(nenner*nenner) 426 dc6j=((dzaehler_j*nenner)-(dnenner_j*zaehler)) 427 . /(nenner*nenner) 428 else 429 c6check=c6mem 430 dc6i=0.0d0 431 dc6j=0.0d0 432 endif 433 end subroutine get_dC6_dCNij 434 435CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 436 437 subroutine abcdisp(n,iz,xyz,eabc) 438 use xtb_mctc_accuracy, only : wp 439 use xtb_mctc_convert, only : autokcal, autoang => autoaa 440 use xtb_mctc_param, only : r2r4 => sqrt_z_r4_over_r2, 441 & rcov => covalent_radius_d3 442 use xtb_disp_ncoord, only : ncoord_d3 443 use xtb_disp_dftd3param 444 implicit none 445 446 integer max_elem,maxc 447 parameter (max_elem=94) 448 parameter (maxc =5) 449 real(wp) k1,k3 450 parameter (k1 =16) 451 parameter (k3 =-4) 452 453 integer n,iz(*) 454 real(wp) xyz(3,*) 455 456 integer iat,jat,i,j,kat 457 real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc 458 real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 459 real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 460 real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 461 real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr 462 real(wp) rthr3,s6 463 real(wp) cn(n) 464 real(wp) rij(3),rik(3),rjk(3),r7,r9 465 real(wp) rik_dist,rjk_dist 466 real(wp) drij(n*(n+1)/2) !d(E)/d(r_ij) derivative wrt. dist. iat-jat 467 real(wp) drik,drjk 468 real(wp) rcovij 469 real(wp) dc6,c6chk !d(C6ij)/d(r_ij) 470 real(wp) expterm,dcni 471 real(wp) dcn !dCN(iat)/d(r_ij) is equal to 472 !dCN(jat)/d(r_ij) 473 real(wp) dc6_rest ! saves (1/r^6*f_dmp + 3*r4r2/r^8*f_dmp) for kat loop 474 integer,external :: lin 475 integer linij,linik,linjk 476 real(wp) vec(3),vec2(3) 477 real(wp) dc6ij(n,n) !dC6(iat,jat)/dCN(iat) in dc6ij(i,j) 478 !dC6(iat,jat)/cCN(jat) in dc6ij(j,i) 479c some more for new faster derivative 480 real(wp) dc6iji,dc6ijj,x1 481 real(wp) dc6i(n) ! dE_disp/dCN(iat) in dc6i(iat) 482c for abccalc 483c cut-off radii for all element pairs 484 real(wp) r0ab(max_elem,max_elem) 485 logical abccalc(n*(n+1)/2) 486 real(wp) abcthr 487 real(wp) labc,rabc 488 real(wp) c6abc(n*(n+1)/2) 489 real(wp) r2abc(n*(n+1)/2) 490 real(wp) r3abc(n*(n+1)/2) 491 real(wp) c9,rav,rav3,fdmp,ang,angr9,eabc,dc9,dfdmp,dang 492 real(wp) r2ij,r2jk,r2ik,mijk,imjk,ijmk,rijk3 493 integer mat,linim,linjm,linkm,kk 494 real(wp) alp6,alp8 495 496 eabc=0 497 498 rthr=4000.d0 499 cn_thr=1000.d0 500 abcthr= 600.d0 501 502 s6=1.0d0 503 alp=14. 504 505 dc6i=0.0d0 506 dc6ij=0.0d0 507 drij=0.0d0 508 dc6_rest=0.0d0 509 dcn=0.0d0 510 kat=0 511 512 dc6i=0.0d0 513 eabc=0.0d0 514 abccalc=.FALSE. 515 516 alp6 = alp 517 alp8 = alp+2. 518 519 call setr0ab(max_elem,autoang,r0ab) 520 521c BJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJ 522c Becke-Johnson finite damping 523 524 call ncoord_d3(n,iz,xyz,cn,thr=cn_thr) 525 526! if(echo) write(*,*)'initializing D3 ...' 527! if(echo) write(*,'(a,4f10.4)')' s6,s8,a1,a2 ',s6,s8,a1,a2 528 529 do iat=1,n 530 do jat=1,iat-1 531 rij=xyz(:,jat)-xyz(:,iat) 532 r2=sum(rij*rij) 533 if (r2.gt.rthr) cycle 534 535 linij=lin(iat,jat) 536 r0=r0ab(iz(jat),iz(iat)) 537! 538! get_dC6_dCNij calculates the derivative dC6(iat,jat)/dCN(iat) and 539! dC6(iat,jat)/dCN(jat). 540! 541 call get_dC6_dCNij(number_of_references(iz(iat)), 542 & number_of_references(iz(jat)),cn(iat),cn(jat), 543 & iz(iat),iz(jat),iat,jat,c6,dc6iji,dc6ijj) 544 545 r=dsqrt(r2) 546 if (r2.lt.abcthr) then 547 abccalc(linij)=.TRUE. 548 c6abc(linij)=c6 549 r2abc(linij)=r2 550 r3abc(linij)=(r/r0)**(1.0/3.0) 551 endif 552 553 enddo !jat 554 enddo !iat 555 556 do iat=1,n 557 do jat=1,iat-1 558 linij=lin(iat,jat) 559 if(.NOT.abccalc(linij))cycle 560 r2ij=r2abc(linij) 561 do kat=1,jat-1 562 linik=lin(iat,kat) 563 linjk=lin(jat,kat) 564 if(.NOT.(abccalc(linjk).AND.abccalc(linik)))cycle !cutoff crit 565! calculating the 3body energy: 566 r2jk=r2abc(linjk) 567 r2ik=r2abc(linik) 568 c9=c6abc(linij)*c6abc(linjk)*c6abc(linik) 569 c9=dsqrt(c9) 570 rav=(4./3.)/(r3abc(linij)*r3abc(linjk)*r3abc(linik)) 571 write(*,*)'rav_ref', rav 572 fdmp=1.d0/(1.d0+6.d0*(rav)**(-alp8)) 573c EHJC: set alp8 to 101.0d0 574c fdmp=1.d0/(1.d0+6.d0*(rav)**(101.d0)) 575 mijk=-r2ij+r2jk+r2ik 576 imjk= r2ij-r2jk+r2ik 577 ijmk= r2ij+r2jk-r2ik 578 rijk3=r2ij*r2jk*r2ik 579 rav3=rijk3**1.5 580 ang=0.375d0*ijmk*imjk*mijk/rijk3 581 angr9=(ang +1.0d0)/rav3 582 eabc=eabc+c9*angr9*fdmp 583 ENDDO !kat 584 ENDDO !jat 585 ENDDO !iat 586 write(*,*)'Eatm', eabc 587 end 588 589 590 subroutine getc6(iat,jat,nci,ncj,c6) 591 use xtb_mctc_accuracy, only : wp 592 use xtb_disp_dftd3param 593 implicit none 594 integer iat,jat,i,j 595 real(wp) nci,ncj,c6,c6mem 596c the exponential is sensitive to numerics 597c when nci or ncj is much larger than cn1/cn2 598 real(wp) cn1,cn2,r,rsum,csum,tmp,tmp1 599 real(wp) r_save 600 real(wp) k1,k3 601 parameter (k1 =16) 602 parameter (k3 =-4) 603 604 c6mem=-1.d+99 605 rsum=0.0 606 csum=0.0 607 c6 =0.0 608 r_save=1000.0 609 do i=1,number_of_references(iat) 610 do j=1,number_of_references(jat) 611 c6=get_c6(i,j,iat,jat) 612 if(c6.gt.0)then 613! c6mem=c6 614 cn1=reference_cn(i,iat) 615 cn2=reference_cn(j,jat) 616c distance 617 r=(cn1-nci)**2+(cn2-ncj)**2 618 if (r.lt.r_save) then 619 r_save=r 620 c6mem=c6 621 endif 622 tmp1=exp(k3*r) 623 rsum=rsum+tmp1 624 csum=csum+tmp1*c6 625 endif 626 enddo 627 enddo 628 629 if(rsum.gt.1.0d-99)then 630 c6=csum/rsum 631 else 632 c6=c6mem 633 endif 634 635 end subroutine getc6 636 637 638c integer function lin(i1,i2) 639c integer i1,i2 640c integer idum1,idum2 641c idum1=max(i1,i2) 642c idum2=min(i1,i2) 643c lin=idum2+idum1*(idum1-1)/2 644c return 645c end 646 647CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 648C set cut-off radii 649C in parts due to INTEL compiler bug 650CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 651 652 subroutine setr0ab(max_elem,autoang,r) 653 use xtb_mctc_accuracy, only : wp 654 implicit none 655 integer max_elem,i,j,k 656 real(wp) r(max_elem,max_elem),autoang 657 real(wp) r0ab(4465) 658 r0ab( 1: 70)=(/ 659 . 2.1823, 1.8547, 1.7347, 2.9086, 2.5732, 3.4956, 2.3550 660 ., 2.5095, 2.9802, 3.0982, 2.5141, 2.3917, 2.9977, 2.9484 661 ., 3.2160, 2.4492, 2.2527, 3.1933, 3.0214, 2.9531, 2.9103 662 ., 2.3667, 2.1328, 2.8784, 2.7660, 2.7776, 2.7063, 2.6225 663 ., 2.1768, 2.0625, 2.6395, 2.6648, 2.6482, 2.5697, 2.4846 664 ., 2.4817, 2.0646, 1.9891, 2.5086, 2.6908, 2.6233, 2.4770 665 ., 2.3885, 2.3511, 2.2996, 1.9892, 1.9251, 2.4190, 2.5473 666 ., 2.4994, 2.4091, 2.3176, 2.2571, 2.1946, 2.1374, 2.9898 667 ., 2.6397, 3.6031, 3.1219, 3.7620, 3.2485, 2.9357, 2.7093 668 ., 2.5781, 2.4839, 3.7082, 2.5129, 2.7321, 3.1052, 3.2962 669 ./) 670 r0ab( 71: 140)=(/ 671 . 3.1331, 3.2000, 2.9586, 3.0822, 2.8582, 2.7120, 3.2570 672 ., 3.4839, 2.8766, 2.7427, 3.2776, 3.2363, 3.5929, 3.2826 673 ., 3.0911, 2.9369, 2.9030, 2.7789, 3.3921, 3.3970, 4.0106 674 ., 2.8884, 2.6605, 3.7513, 3.1613, 3.3605, 3.3325, 3.0991 675 ., 2.9297, 2.8674, 2.7571, 3.8129, 3.3266, 3.7105, 3.7917 676 ., 2.8304, 2.5538, 3.3932, 3.1193, 3.1866, 3.1245, 3.0465 677 ., 2.8727, 2.7664, 2.6926, 3.4608, 3.2984, 3.5142, 3.5418 678 ., 3.5017, 2.6190, 2.4797, 3.1331, 3.0540, 3.0651, 2.9879 679 ., 2.9054, 2.8805, 2.7330, 2.6331, 3.2096, 3.5668, 3.3684 680 ., 3.3686, 3.3180, 3.3107, 2.4757, 2.4019, 2.9789, 3.1468 681 ./) 682 r0ab( 141: 210)=(/ 683 . 2.9768, 2.8848, 2.7952, 2.7457, 2.6881, 2.5728, 3.0574 684 ., 3.3264, 3.3562, 3.2529, 3.1916, 3.1523, 3.1046, 2.3725 685 ., 2.3289, 2.8760, 2.9804, 2.9093, 2.8040, 2.7071, 2.6386 686 ., 2.5720, 2.5139, 2.9517, 3.1606, 3.2085, 3.1692, 3.0982 687 ., 3.0352, 2.9730, 2.9148, 3.2147, 2.8315, 3.8724, 3.4621 688 ., 3.8823, 3.3760, 3.0746, 2.8817, 2.7552, 2.6605, 3.9740 689 ., 3.6192, 3.6569, 3.9586, 3.6188, 3.3917, 3.2479, 3.1434 690 ., 4.2411, 2.7597, 3.0588, 3.3474, 3.6214, 3.4353, 3.4729 691 ., 3.2487, 3.3200, 3.0914, 2.9403, 3.4972, 3.7993, 3.6773 692 ., 3.8678, 3.5808, 3.8243, 3.5826, 3.4156, 3.8765, 4.1035 693 ./) 694 r0ab( 211: 280)=(/ 695 . 2.7361, 2.9765, 3.2475, 3.5004, 3.4185, 3.4378, 3.2084 696 ., 3.2787, 3.0604, 2.9187, 3.4037, 3.6759, 3.6586, 3.8327 697 ., 3.5372, 3.7665, 3.5310, 3.3700, 3.7788, 3.9804, 3.8903 698 ., 2.6832, 2.9060, 3.2613, 3.4359, 3.3538, 3.3860, 3.1550 699 ., 3.2300, 3.0133, 2.8736, 3.4024, 3.6142, 3.5979, 3.5295 700 ., 3.4834, 3.7140, 3.4782, 3.3170, 3.7434, 3.9623, 3.8181 701 ., 3.7642, 2.6379, 2.8494, 3.1840, 3.4225, 3.2771, 3.3401 702 ., 3.1072, 3.1885, 2.9714, 2.8319, 3.3315, 3.5979, 3.5256 703 ., 3.4980, 3.4376, 3.6714, 3.4346, 3.2723, 3.6859, 3.8985 704 ., 3.7918, 3.7372, 3.7211, 2.9230, 2.6223, 3.4161, 2.8999 705 ./) 706 r0ab( 281: 350)=(/ 707 . 3.0557, 3.3308, 3.0555, 2.8508, 2.7385, 2.6640, 3.5263 708 ., 3.0277, 3.2990, 3.7721, 3.5017, 3.2751, 3.1368, 3.0435 709 ., 3.7873, 3.2858, 3.2140, 3.1727, 3.2178, 3.4414, 2.5490 710 ., 2.7623, 3.0991, 3.3252, 3.1836, 3.2428, 3.0259, 3.1225 711 ., 2.9032, 2.7621, 3.2490, 3.5110, 3.4429, 3.3845, 3.3574 712 ., 3.6045, 3.3658, 3.2013, 3.6110, 3.8241, 3.7090, 3.6496 713 ., 3.6333, 3.0896, 3.5462, 2.4926, 2.7136, 3.0693, 3.2699 714 ., 3.1272, 3.1893, 2.9658, 3.0972, 2.8778, 2.7358, 3.2206 715 ., 3.4566, 3.3896, 3.3257, 3.2946, 3.5693, 3.3312, 3.1670 716 ., 3.5805, 3.7711, 3.6536, 3.5927, 3.5775, 3.0411, 3.4885 717 ./) 718 r0ab( 351: 420)=(/ 719 . 3.4421, 2.4667, 2.6709, 3.0575, 3.2357, 3.0908, 3.1537 720 ., 2.9235, 3.0669, 2.8476, 2.7054, 3.2064, 3.4519, 3.3593 721 ., 3.2921, 3.2577, 3.2161, 3.2982, 3.1339, 3.5606, 3.7582 722 ., 3.6432, 3.5833, 3.5691, 3.0161, 3.4812, 3.4339, 3.4327 723 ., 2.4515, 2.6338, 3.0511, 3.2229, 3.0630, 3.1265, 2.8909 724 ., 3.0253, 2.8184, 2.6764, 3.1968, 3.4114, 3.3492, 3.2691 725 ., 3.2320, 3.1786, 3.2680, 3.1036, 3.5453, 3.7259, 3.6090 726 ., 3.5473, 3.5327, 3.0018, 3.4413, 3.3907, 3.3593, 3.3462 727 ., 2.4413, 2.6006, 3.0540, 3.1987, 3.0490, 3.1058, 2.8643 728 ., 2.9948, 2.7908, 2.6491, 3.1950, 3.3922, 3.3316, 3.2585 729 ./) 730 r0ab( 421: 490)=(/ 731 . 3.2136, 3.1516, 3.2364, 3.0752, 3.5368, 3.7117, 3.5941 732 ., 3.5313, 3.5164, 2.9962, 3.4225, 3.3699, 3.3370, 3.3234 733 ., 3.3008, 2.4318, 2.5729, 3.0416, 3.1639, 3.0196, 3.0843 734 ., 2.8413, 2.7436, 2.7608, 2.6271, 3.1811, 3.3591, 3.3045 735 ., 3.2349, 3.1942, 3.1291, 3.2111, 3.0534, 3.5189, 3.6809 736 ., 3.5635, 3.5001, 3.4854, 2.9857, 3.3897, 3.3363, 3.3027 737 ., 3.2890, 3.2655, 3.2309, 2.8502, 2.6934, 3.2467, 3.1921 738 ., 3.5663, 3.2541, 3.0571, 2.9048, 2.8657, 2.7438, 3.3547 739 ., 3.3510, 3.9837, 3.6871, 3.4862, 3.3389, 3.2413, 3.1708 740 ., 3.6096, 3.6280, 3.6860, 3.5568, 3.4836, 3.2868, 3.3994 741 ./) 742 r0ab( 491: 560)=(/ 743 . 3.3476, 3.3170, 3.2950, 3.2874, 3.2606, 3.9579, 2.9226 744 ., 2.6838, 3.7867, 3.1732, 3.3872, 3.3643, 3.1267, 2.9541 745 ., 2.8505, 2.7781, 3.8475, 3.3336, 3.7359, 3.8266, 3.5733 746 ., 3.3959, 3.2775, 3.1915, 3.9878, 3.8816, 3.5810, 3.5364 747 ., 3.5060, 3.8097, 3.3925, 3.3348, 3.3019, 3.2796, 3.2662 748 ., 3.2464, 3.7136, 3.8619, 2.9140, 2.6271, 3.4771, 3.1774 749 ., 3.2560, 3.1970, 3.1207, 2.9406, 2.8322, 2.7571, 3.5455 750 ., 3.3514, 3.5837, 3.6177, 3.5816, 3.3902, 3.2604, 3.1652 751 ., 3.7037, 3.6283, 3.5858, 3.5330, 3.4884, 3.5789, 3.4094 752 ., 3.3473, 3.3118, 3.2876, 3.2707, 3.2521, 3.5570, 3.6496 753 ./) 754 r0ab( 561: 630)=(/ 755 . 3.6625, 2.7300, 2.5870, 3.2471, 3.1487, 3.1667, 3.0914 756 ., 3.0107, 2.9812, 2.8300, 2.7284, 3.3259, 3.3182, 3.4707 757 ., 3.4748, 3.4279, 3.4182, 3.2547, 3.1353, 3.5116, 3.9432 758 ., 3.8828, 3.8303, 3.7880, 3.3760, 3.7218, 3.3408, 3.3059 759 ., 3.2698, 3.2446, 3.2229, 3.4422, 3.5023, 3.5009, 3.5268 760 ., 2.6026, 2.5355, 3.1129, 3.2863, 3.1029, 3.0108, 2.9227 761 ., 2.8694, 2.8109, 2.6929, 3.1958, 3.4670, 3.4018, 3.3805 762 ., 3.3218, 3.2815, 3.2346, 3.0994, 3.3937, 3.7266, 3.6697 763 ., 3.6164, 3.5730, 3.2522, 3.5051, 3.4686, 3.4355, 3.4084 764 ., 3.3748, 3.3496, 3.3692, 3.4052, 3.3910, 3.3849, 3.3662 765 ./) 766 r0ab( 631: 700)=(/ 767 . 2.5087, 2.4814, 3.0239, 3.1312, 3.0535, 2.9457, 2.8496 768 ., 2.7780, 2.7828, 2.6532, 3.1063, 3.3143, 3.3549, 3.3120 769 ., 3.2421, 3.1787, 3.1176, 3.0613, 3.3082, 3.5755, 3.5222 770 ., 3.4678, 3.4231, 3.1684, 3.3528, 3.3162, 3.2827, 3.2527 771 ., 3.2308, 3.2029, 3.3173, 3.3343, 3.3092, 3.2795, 3.2452 772 ., 3.2096, 3.2893, 2.8991, 4.0388, 3.6100, 3.9388, 3.4475 773 ., 3.1590, 2.9812, 2.8586, 2.7683, 4.1428, 3.7911, 3.8225 774 ., 4.0372, 3.7059, 3.4935, 3.3529, 3.2492, 4.4352, 4.0826 775 ., 3.9733, 3.9254, 3.8646, 3.9315, 3.7837, 3.7465, 3.7211 776 ., 3.7012, 3.6893, 3.6676, 3.7736, 4.0660, 3.7926, 3.6158 777 ./) 778 r0ab( 701: 770)=(/ 779 . 3.5017, 3.4166, 4.6176, 2.8786, 3.1658, 3.5823, 3.7689 780 ., 3.5762, 3.5789, 3.3552, 3.4004, 3.1722, 3.0212, 3.7241 781 ., 3.9604, 3.8500, 3.9844, 3.7035, 3.9161, 3.6751, 3.5075 782 ., 4.1151, 4.2877, 4.1579, 4.1247, 4.0617, 3.4874, 3.9848 783 ., 3.9280, 3.9079, 3.8751, 3.8604, 3.8277, 3.8002, 3.9981 784 ., 3.7544, 4.0371, 3.8225, 3.6718, 4.3092, 4.4764, 2.8997 785 ., 3.0953, 3.4524, 3.6107, 3.6062, 3.5783, 3.3463, 3.3855 786 ., 3.1746, 3.0381, 3.6019, 3.7938, 3.8697, 3.9781, 3.6877 787 ., 3.8736, 3.6451, 3.4890, 3.9858, 4.1179, 4.0430, 3.9563 788 ., 3.9182, 3.4002, 3.8310, 3.7716, 3.7543, 3.7203, 3.7053 789 ./) 790 r0ab( 771: 840)=(/ 791 . 3.6742, 3.8318, 3.7631, 3.7392, 3.9892, 3.7832, 3.6406 792 ., 4.1701, 4.3016, 4.2196, 2.8535, 3.0167, 3.3978, 3.5363 793 ., 3.5393, 3.5301, 3.2960, 3.3352, 3.1287, 2.9967, 3.6659 794 ., 3.7239, 3.8070, 3.7165, 3.6368, 3.8162, 3.5885, 3.4336 795 ., 3.9829, 4.0529, 3.9584, 3.9025, 3.8607, 3.3673, 3.7658 796 ., 3.7035, 3.6866, 3.6504, 3.6339, 3.6024, 3.7708, 3.7283 797 ., 3.6896, 3.9315, 3.7250, 3.5819, 4.1457, 4.2280, 4.1130 798 ., 4.0597, 3.0905, 2.7998, 3.6448, 3.0739, 3.2996, 3.5262 799 ., 3.2559, 3.0518, 2.9394, 2.8658, 3.7514, 3.2295, 3.5643 800 ., 3.7808, 3.6931, 3.4723, 3.3357, 3.2429, 4.0280, 3.5589 801 ./) 802 r0ab( 841: 910)=(/ 803 . 3.4636, 3.4994, 3.4309, 3.6177, 3.2946, 3.2376, 3.2050 804 ., 3.1847, 3.1715, 3.1599, 3.5555, 3.8111, 3.7693, 3.5718 805 ., 3.4498, 3.3662, 4.1608, 3.7417, 3.6536, 3.6154, 3.8596 806 ., 3.0301, 2.7312, 3.5821, 3.0473, 3.2137, 3.4679, 3.1975 807 ., 2.9969, 2.8847, 2.8110, 3.6931, 3.2076, 3.4943, 3.5956 808 ., 3.6379, 3.4190, 3.2808, 3.1860, 3.9850, 3.5105, 3.4330 809 ., 3.3797, 3.4155, 3.6033, 3.2737, 3.2145, 3.1807, 3.1596 810 ., 3.1461, 3.1337, 3.4812, 3.6251, 3.7152, 3.5201, 3.3966 811 ., 3.3107, 4.1128, 3.6899, 3.6082, 3.5604, 3.7834, 3.7543 812 ., 2.9189, 2.6777, 3.4925, 2.9648, 3.1216, 3.2940, 3.0975 813 ./) 814 r0ab( 911: 980)=(/ 815 . 2.9757, 2.8493, 2.7638, 3.6085, 3.1214, 3.4006, 3.4793 816 ., 3.5147, 3.3806, 3.2356, 3.1335, 3.9144, 3.4183, 3.3369 817 ., 3.2803, 3.2679, 3.4871, 3.1714, 3.1521, 3.1101, 3.0843 818 ., 3.0670, 3.0539, 3.3890, 3.5086, 3.5895, 3.4783, 3.3484 819 ., 3.2559, 4.0422, 3.5967, 3.5113, 3.4576, 3.6594, 3.6313 820 ., 3.5690, 2.8578, 2.6334, 3.4673, 2.9245, 3.0732, 3.2435 821 ., 3.0338, 2.9462, 2.8143, 2.7240, 3.5832, 3.0789, 3.3617 822 ., 3.4246, 3.4505, 3.3443, 3.1964, 3.0913, 3.8921, 3.3713 823 ., 3.2873, 3.2281, 3.2165, 3.4386, 3.1164, 3.1220, 3.0761 824 ., 3.0480, 3.0295, 3.0155, 3.3495, 3.4543, 3.5260, 3.4413 825 ./) 826 r0ab( 981:1050)=(/ 827 . 3.3085, 3.2134, 4.0170, 3.5464, 3.4587, 3.4006, 3.6027 828 ., 3.5730, 3.4945, 3.4623, 2.8240, 2.5960, 3.4635, 2.9032 829 ., 3.0431, 3.2115, 2.9892, 2.9148, 2.7801, 2.6873, 3.5776 830 ., 3.0568, 3.3433, 3.3949, 3.4132, 3.3116, 3.1616, 3.0548 831 ., 3.8859, 3.3719, 3.2917, 3.2345, 3.2274, 3.4171, 3.1293 832 ., 3.0567, 3.0565, 3.0274, 3.0087, 2.9939, 3.3293, 3.4249 833 ., 3.4902, 3.4091, 3.2744, 3.1776, 4.0078, 3.5374, 3.4537 834 ., 3.3956, 3.5747, 3.5430, 3.4522, 3.4160, 3.3975, 2.8004 835 ., 2.5621, 3.4617, 2.9154, 3.0203, 3.1875, 2.9548, 2.8038 836 ., 2.7472, 2.6530, 3.5736, 3.0584, 3.3304, 3.3748, 3.3871 837 ./) 838 r0ab(1051:1120)=(/ 839 . 3.2028, 3.1296, 3.0214, 3.8796, 3.3337, 3.2492, 3.1883 840 ., 3.1802, 3.4050, 3.0756, 3.0478, 3.0322, 3.0323, 3.0163 841 ., 3.0019, 3.3145, 3.4050, 3.4656, 3.3021, 3.2433, 3.1453 842 ., 3.9991, 3.5017, 3.4141, 3.3520, 3.5583, 3.5251, 3.4243 843 ., 3.3851, 3.3662, 3.3525, 2.7846, 2.5324, 3.4652, 2.8759 844 ., 3.0051, 3.1692, 2.9273, 2.7615, 2.7164, 2.6212, 3.5744 845 ., 3.0275, 3.3249, 3.3627, 3.3686, 3.1669, 3.0584, 2.9915 846 ., 3.8773, 3.3099, 3.2231, 3.1600, 3.1520, 3.4023, 3.0426 847 ., 3.0099, 2.9920, 2.9809, 2.9800, 2.9646, 3.3068, 3.3930 848 ., 3.4486, 3.2682, 3.1729, 3.1168, 3.9952, 3.4796, 3.3901 849 ./) 850 r0ab(1121:1190)=(/ 851 . 3.3255, 3.5530, 3.5183, 3.4097, 3.3683, 3.3492, 3.3360 852 ., 3.3308, 2.5424, 2.6601, 3.2555, 3.2807, 3.1384, 3.1737 853 ., 2.9397, 2.8429, 2.8492, 2.7225, 3.3875, 3.4910, 3.4520 854 ., 3.3608, 3.3036, 3.2345, 3.2999, 3.1487, 3.7409, 3.8392 855 ., 3.7148, 3.6439, 3.6182, 3.1753, 3.5210, 3.4639, 3.4265 856 ., 3.4075, 3.3828, 3.3474, 3.4071, 3.3754, 3.3646, 3.3308 857 ., 3.4393, 3.2993, 3.8768, 3.9891, 3.8310, 3.7483, 3.3417 858 ., 3.3019, 3.2250, 3.1832, 3.1578, 3.1564, 3.1224, 3.4620 859 ., 2.9743, 2.8058, 3.4830, 3.3474, 3.6863, 3.3617, 3.1608 860 ., 3.0069, 2.9640, 2.8427, 3.5885, 3.5219, 4.1314, 3.8120 861 ./) 862 r0ab(1191:1260)=(/ 863 . 3.6015, 3.4502, 3.3498, 3.2777, 3.8635, 3.8232, 3.8486 864 ., 3.7215, 3.6487, 3.4724, 3.5627, 3.5087, 3.4757, 3.4517 865 ., 3.4423, 3.4139, 4.1028, 3.8388, 3.6745, 3.5562, 3.4806 866 ., 3.4272, 4.0182, 3.9991, 4.0007, 3.9282, 3.7238, 3.6498 867 ., 3.5605, 3.5211, 3.5009, 3.4859, 3.4785, 3.5621, 4.2623 868 ., 3.0775, 2.8275, 4.0181, 3.3385, 3.5379, 3.5036, 3.2589 869 ., 3.0804, 3.0094, 2.9003, 4.0869, 3.5088, 3.9105, 3.9833 870 ., 3.7176, 3.5323, 3.4102, 3.3227, 4.2702, 4.0888, 3.7560 871 ., 3.7687, 3.6681, 3.6405, 3.5569, 3.4990, 3.4659, 3.4433 872 ., 3.4330, 3.4092, 3.8867, 4.0190, 3.7961, 3.6412, 3.5405 873 ./) 874 r0ab(1261:1330)=(/ 875 . 3.4681, 4.3538, 4.2136, 3.9381, 3.8912, 3.9681, 3.7909 876 ., 3.6774, 3.6262, 3.5999, 3.5823, 3.5727, 3.5419, 4.0245 877 ., 4.1874, 3.0893, 2.7917, 3.7262, 3.3518, 3.4241, 3.5433 878 ., 3.2773, 3.0890, 2.9775, 2.9010, 3.8048, 3.5362, 3.7746 879 ., 3.7911, 3.7511, 3.5495, 3.4149, 3.3177, 4.0129, 3.8370 880 ., 3.7739, 3.7125, 3.7152, 3.7701, 3.5813, 3.5187, 3.4835 881 ., 3.4595, 3.4439, 3.4242, 3.7476, 3.8239, 3.8346, 3.6627 882 ., 3.5479, 3.4639, 4.1026, 3.9733, 3.9292, 3.8667, 3.9513 883 ., 3.8959, 3.7698, 3.7089, 3.6765, 3.6548, 3.6409, 3.5398 884 ., 3.8759, 3.9804, 4.0150, 2.9091, 2.7638, 3.5066, 3.3377 885 ./) 886 r0ab(1331:1400)=(/ 887 . 3.3481, 3.2633, 3.1810, 3.1428, 2.9872, 2.8837, 3.5929 888 ., 3.5183, 3.6729, 3.6596, 3.6082, 3.5927, 3.4224, 3.2997 889 ., 3.8190, 4.1865, 4.1114, 4.0540, 3.6325, 3.5697, 3.5561 890 ., 3.5259, 3.4901, 3.4552, 3.4315, 3.4091, 3.6438, 3.6879 891 ., 3.6832, 3.7043, 3.5557, 3.4466, 3.9203, 4.2919, 4.2196 892 ., 4.1542, 3.7573, 3.7039, 3.6546, 3.6151, 3.5293, 3.4849 893 ., 3.4552, 3.5192, 3.7673, 3.8359, 3.8525, 3.8901, 2.7806 894 ., 2.7209, 3.3812, 3.4958, 3.2913, 3.1888, 3.0990, 3.0394 895 ., 2.9789, 2.8582, 3.4716, 3.6883, 3.6105, 3.5704, 3.5059 896 ., 3.4619, 3.4138, 3.2742, 3.7080, 3.9773, 3.9010, 3.8409 897 ./) 898 r0ab(1401:1470)=(/ 899 . 3.7944, 3.4465, 3.7235, 3.6808, 3.6453, 3.6168, 3.5844 900 ., 3.5576, 3.5772, 3.5959, 3.5768, 3.5678, 3.5486, 3.4228 901 ., 3.8107, 4.0866, 4.0169, 3.9476, 3.6358, 3.5800, 3.5260 902 ., 3.4838, 3.4501, 3.4204, 3.3553, 3.6487, 3.6973, 3.7398 903 ., 3.7405, 3.7459, 3.7380, 2.6848, 2.6740, 3.2925, 3.3386 904 ., 3.2473, 3.1284, 3.0301, 2.9531, 2.9602, 2.8272, 3.3830 905 ., 3.5358, 3.5672, 3.5049, 3.4284, 3.3621, 3.3001, 3.2451 906 ., 3.6209, 3.8299, 3.7543, 3.6920, 3.6436, 3.3598, 3.5701 907 ., 3.5266, 3.4904, 3.4590, 3.4364, 3.4077, 3.5287, 3.5280 908 ., 3.4969, 3.4650, 3.4304, 3.3963, 3.7229, 3.9402, 3.8753 909 ./) 910 r0ab(1471:1540)=(/ 911 . 3.8035, 3.5499, 3.4913, 3.4319, 3.3873, 3.3520, 3.3209 912 ., 3.2948, 3.5052, 3.6465, 3.6696, 3.6577, 3.6388, 3.6142 913 ., 3.5889, 3.3968, 3.0122, 4.2241, 3.7887, 4.0049, 3.5384 914 ., 3.2698, 3.1083, 2.9917, 2.9057, 4.3340, 3.9900, 4.6588 915 ., 4.1278, 3.8125, 3.6189, 3.4851, 3.3859, 4.6531, 4.3134 916 ., 4.2258, 4.1309, 4.0692, 4.0944, 3.9850, 3.9416, 3.9112 917 ., 3.8873, 3.8736, 3.8473, 4.6027, 4.1538, 3.8994, 3.7419 918 ., 3.6356, 3.5548, 4.8353, 4.5413, 4.3891, 4.3416, 4.3243 919 ., 4.2753, 4.2053, 4.1790, 4.1685, 4.1585, 4.1536, 4.0579 920 ., 4.1980, 4.4564, 4.2192, 4.0528, 3.9489, 3.8642, 5.0567 921 ./) 922 r0ab(1541:1610)=(/ 923 . 3.0630, 3.3271, 4.0432, 4.0046, 4.1555, 3.7426, 3.5130 924 ., 3.5174, 3.2884, 3.1378, 4.1894, 4.2321, 4.1725, 4.1833 925 ., 3.8929, 4.0544, 3.8118, 3.6414, 4.6373, 4.6268, 4.4750 926 ., 4.4134, 4.3458, 3.8582, 4.2583, 4.1898, 4.1562, 4.1191 927 ., 4.1069, 4.0639, 4.1257, 4.1974, 3.9532, 4.1794, 3.9660 928 ., 3.8130, 4.8160, 4.8272, 4.6294, 4.5840, 4.0770, 4.0088 929 ., 3.9103, 3.8536, 3.8324, 3.7995, 3.7826, 4.2294, 4.3380 930 ., 4.4352, 4.1933, 4.4580, 4.2554, 4.1072, 5.0454, 5.1814 931 ., 3.0632, 3.2662, 3.6432, 3.8088, 3.7910, 3.7381, 3.5093 932 ., 3.5155, 3.3047, 3.1681, 3.7871, 3.9924, 4.0637, 4.1382 933 ./) 934 r0ab(1611:1680)=(/ 935 . 3.8591, 4.0164, 3.7878, 3.6316, 4.1741, 4.3166, 4.2395 936 ., 4.1831, 4.1107, 3.5857, 4.0270, 3.9676, 3.9463, 3.9150 937 ., 3.9021, 3.8708, 4.0240, 4.1551, 3.9108, 4.1337, 3.9289 938 ., 3.7873, 4.3666, 4.5080, 4.4232, 4.3155, 3.8461, 3.8007 939 ., 3.6991, 3.6447, 3.6308, 3.5959, 3.5749, 4.0359, 4.3124 940 ., 4.3539, 4.1122, 4.3772, 4.1785, 4.0386, 4.7004, 4.8604 941 ., 4.6261, 2.9455, 3.2470, 3.6108, 3.8522, 3.6625, 3.6598 942 ., 3.4411, 3.4660, 3.2415, 3.0944, 3.7514, 4.0397, 3.9231 943 ., 4.0561, 3.7860, 3.9845, 3.7454, 3.5802, 4.1366, 4.3581 944 ., 4.2351, 4.2011, 4.1402, 3.5381, 4.0653, 4.0093, 3.9883 945 ./) 946 r0ab(1681:1750)=(/ 947 . 3.9570, 3.9429, 3.9112, 3.8728, 4.0682, 3.8351, 4.1054 948 ., 3.8928, 3.7445, 4.3415, 4.5497, 4.3833, 4.3122, 3.8051 949 ., 3.7583, 3.6622, 3.6108, 3.5971, 3.5628, 3.5408, 4.0780 950 ., 4.0727, 4.2836, 4.0553, 4.3647, 4.1622, 4.0178, 4.5802 951 ., 4.9125, 4.5861, 4.6201, 2.9244, 3.2241, 3.5848, 3.8293 952 ., 3.6395, 3.6400, 3.4204, 3.4499, 3.2253, 3.0779, 3.7257 953 ., 4.0170, 3.9003, 4.0372, 3.7653, 3.9672, 3.7283, 3.5630 954 ., 4.1092, 4.3347, 4.2117, 4.1793, 4.1179, 3.5139, 4.0426 955 ., 3.9867, 3.9661, 3.9345, 3.9200, 3.8883, 3.8498, 4.0496 956 ., 3.8145, 4.0881, 3.8756, 3.7271, 4.3128, 4.5242, 4.3578 957 ./) 958 r0ab(1751:1820)=(/ 959 . 4.2870, 3.7796, 3.7318, 3.6364, 3.5854, 3.5726, 3.5378 960 ., 3.5155, 4.0527, 4.0478, 4.2630, 4.0322, 4.3449, 4.1421 961 ., 3.9975, 4.5499, 4.8825, 4.5601, 4.5950, 4.5702, 2.9046 962 ., 3.2044, 3.5621, 3.8078, 3.6185, 3.6220, 3.4019, 3.4359 963 ., 3.2110, 3.0635, 3.7037, 3.9958, 3.8792, 4.0194, 3.7460 964 ., 3.9517, 3.7128, 3.5474, 4.0872, 4.3138, 4.1906, 4.1593 965 ., 4.0973, 3.4919, 4.0216, 3.9657, 3.9454, 3.9134, 3.8986 966 ., 3.8669, 3.8289, 4.0323, 3.7954, 4.0725, 3.8598, 3.7113 967 ., 4.2896, 4.5021, 4.3325, 4.2645, 3.7571, 3.7083, 3.6136 968 ., 3.5628, 3.5507, 3.5155, 3.4929, 4.0297, 4.0234, 4.2442 969 ./) 970 r0ab(1821:1890)=(/ 971 . 4.0112, 4.3274, 4.1240, 3.9793, 4.5257, 4.8568, 4.5353 972 ., 4.5733, 4.5485, 4.5271, 2.8878, 3.1890, 3.5412, 3.7908 973 ., 3.5974, 3.6078, 3.3871, 3.4243, 3.1992, 3.0513, 3.6831 974 ., 3.9784, 3.8579, 4.0049, 3.7304, 3.9392, 3.7002, 3.5347 975 ., 4.0657, 4.2955, 4.1705, 4.1424, 4.0800, 3.4717, 4.0043 976 ., 3.9485, 3.9286, 3.8965, 3.8815, 3.8500, 3.8073, 4.0180 977 ., 3.7796, 4.0598, 3.8470, 3.6983, 4.2678, 4.4830, 4.3132 978 ., 4.2444, 3.7370, 3.6876, 3.5935, 3.5428, 3.5314, 3.4958 979 ., 3.4730, 4.0117, 4.0043, 4.2287, 3.9939, 4.3134, 4.1096 980 ., 3.9646, 4.5032, 4.8356, 4.5156, 4.5544, 4.5297, 4.5083 981 ./) 982 r0ab(1891:1960)=(/ 983 . 4.4896, 2.8709, 3.1737, 3.5199, 3.7734, 3.5802, 3.5934 984 ., 3.3724, 3.4128, 3.1877, 3.0396, 3.6624, 3.9608, 3.8397 985 ., 3.9893, 3.7145, 3.9266, 3.6877, 3.5222, 4.0448, 4.2771 986 ., 4.1523, 4.1247, 4.0626, 3.4530, 3.9866, 3.9310, 3.9115 987 ., 3.8792, 3.8641, 3.8326, 3.7892, 4.0025, 3.7636, 4.0471 988 ., 3.8343, 3.6854, 4.2464, 4.4635, 4.2939, 4.2252, 3.7169 989 ., 3.6675, 3.5739, 3.5235, 3.5126, 3.4768, 3.4537, 3.9932 990 ., 3.9854, 4.2123, 3.9765, 4.2992, 4.0951, 3.9500, 4.4811 991 ., 4.8135, 4.4959, 4.5351, 4.5105, 4.4891, 4.4705, 4.4515 992 ., 2.8568, 3.1608, 3.5050, 3.7598, 3.5665, 3.5803, 3.3601 993 ./) 994 r0ab(1961:2030)=(/ 995 . 3.4031, 3.1779, 3.0296, 3.6479, 3.9471, 3.8262, 3.9773 996 ., 3.7015, 3.9162, 3.6771, 3.5115, 4.0306, 4.2634, 4.1385 997 ., 4.1116, 4.0489, 3.4366, 3.9732, 3.9176, 3.8983, 3.8659 998 ., 3.8507, 3.8191, 3.7757, 3.9907, 3.7506, 4.0365, 3.8235 999 ., 3.6745, 4.2314, 4.4490, 4.2792, 4.2105, 3.7003, 3.6510 1000 ., 3.5578, 3.5075, 3.4971, 3.4609, 3.4377, 3.9788, 3.9712 1001 ., 4.1997, 3.9624, 4.2877, 4.0831, 3.9378, 4.4655, 4.7974 1002 ., 4.4813, 4.5209, 4.4964, 4.4750, 4.4565, 4.4375, 4.4234 1003 ., 2.6798, 3.0151, 3.2586, 3.5292, 3.5391, 3.4902, 3.2887 1004 ., 3.3322, 3.1228, 2.9888, 3.4012, 3.7145, 3.7830, 3.6665 1005 ./) 1006 r0ab(2031:2100)=(/ 1007 . 3.5898, 3.8077, 3.5810, 3.4265, 3.7726, 4.0307, 3.9763 1008 ., 3.8890, 3.8489, 3.2706, 3.7595, 3.6984, 3.6772, 3.6428 1009 ., 3.6243, 3.5951, 3.7497, 3.6775, 3.6364, 3.9203, 3.7157 1010 ., 3.5746, 3.9494, 4.2076, 4.1563, 4.0508, 3.5329, 3.4780 1011 ., 3.3731, 3.3126, 3.2846, 3.2426, 3.2135, 3.7491, 3.9006 1012 ., 3.8332, 3.8029, 4.1436, 3.9407, 3.7998, 4.1663, 4.5309 1013 ., 4.3481, 4.2911, 4.2671, 4.2415, 4.2230, 4.2047, 4.1908 1014 ., 4.1243, 2.5189, 2.9703, 3.3063, 3.6235, 3.4517, 3.3989 1015 ., 3.2107, 3.2434, 3.0094, 2.8580, 3.4253, 3.8157, 3.7258 1016 ., 3.6132, 3.5297, 3.7566, 3.5095, 3.3368, 3.7890, 4.1298 1017 ./) 1018 r0ab(2101:2170)=(/ 1019 . 4.0190, 3.9573, 3.9237, 3.2677, 3.8480, 3.8157, 3.7656 1020 ., 3.7317, 3.7126, 3.6814, 3.6793, 3.6218, 3.5788, 3.8763 1021 ., 3.6572, 3.5022, 3.9737, 4.3255, 4.1828, 4.1158, 3.5078 1022 ., 3.4595, 3.3600, 3.3088, 3.2575, 3.2164, 3.1856, 3.8522 1023 ., 3.8665, 3.8075, 3.7772, 4.1391, 3.9296, 3.7772, 4.2134 1024 ., 4.7308, 4.3787, 4.3894, 4.3649, 4.3441, 4.3257, 4.3073 1025 ., 4.2941, 4.1252, 4.2427, 3.0481, 2.9584, 3.6919, 3.5990 1026 ., 3.8881, 3.4209, 3.1606, 3.1938, 2.9975, 2.8646, 3.8138 1027 ., 3.7935, 3.7081, 3.9155, 3.5910, 3.4808, 3.4886, 3.3397 1028 ., 4.1336, 4.1122, 3.9888, 3.9543, 3.8917, 3.5894, 3.8131 1029 ./) 1030 r0ab(2171:2240)=(/ 1031 . 3.7635, 3.7419, 3.7071, 3.6880, 3.6574, 3.6546, 3.9375 1032 ., 3.6579, 3.5870, 3.6361, 3.5039, 4.3149, 4.2978, 4.1321 1033 ., 4.1298, 3.8164, 3.7680, 3.7154, 3.6858, 3.6709, 3.6666 1034 ., 3.6517, 3.8174, 3.8608, 4.1805, 3.9102, 3.8394, 3.8968 1035 ., 3.7673, 4.5274, 4.6682, 4.3344, 4.3639, 4.3384, 4.3162 1036 ., 4.2972, 4.2779, 4.2636, 4.0253, 4.1168, 4.1541, 2.8136 1037 ., 3.0951, 3.4635, 3.6875, 3.4987, 3.5183, 3.2937, 3.3580 1038 ., 3.1325, 2.9832, 3.6078, 3.8757, 3.7616, 3.9222, 3.6370 1039 ., 3.8647, 3.6256, 3.4595, 3.9874, 4.1938, 4.0679, 4.0430 1040 ., 3.9781, 3.3886, 3.9008, 3.8463, 3.8288, 3.7950, 3.7790 1041 ./) 1042 r0ab(2241:2310)=(/ 1043 . 3.7472, 3.7117, 3.9371, 3.6873, 3.9846, 3.7709, 3.6210 1044 ., 4.1812, 4.3750, 4.2044, 4.1340, 3.6459, 3.5929, 3.5036 1045 ., 3.4577, 3.4528, 3.4146, 3.3904, 3.9014, 3.9031, 4.1443 1046 ., 3.8961, 4.2295, 4.0227, 3.8763, 4.4086, 4.7097, 4.4064 1047 ., 4.4488, 4.4243, 4.4029, 4.3842, 4.3655, 4.3514, 4.1162 1048 ., 4.2205, 4.1953, 4.2794, 2.8032, 3.0805, 3.4519, 3.6700 1049 ., 3.4827, 3.5050, 3.2799, 3.3482, 3.1233, 2.9747, 3.5971 1050 ., 3.8586, 3.7461, 3.9100, 3.6228, 3.8535, 3.6147, 3.4490 1051 ., 3.9764, 4.1773, 4.0511, 4.0270, 3.9614, 3.3754, 3.8836 1052 ., 3.8291, 3.8121, 3.7780, 3.7619, 3.7300, 3.6965, 3.9253 1053 ./) 1054 r0ab(2311:2380)=(/ 1055 . 3.6734, 3.9733, 3.7597, 3.6099, 4.1683, 4.3572, 4.1862 1056 ., 4.1153, 3.6312, 3.5772, 3.4881, 3.4429, 3.4395, 3.4009 1057 ., 3.3766, 3.8827, 3.8868, 4.1316, 3.8807, 4.2164, 4.0092 1058 ., 3.8627, 4.3936, 4.6871, 4.3882, 4.4316, 4.4073, 4.3858 1059 ., 4.3672, 4.3485, 4.3344, 4.0984, 4.2036, 4.1791, 4.2622 1060 ., 4.2450, 2.7967, 3.0689, 3.4445, 3.6581, 3.4717, 3.4951 1061 ., 3.2694, 3.3397, 3.1147, 2.9661, 3.5898, 3.8468, 3.7358 1062 ., 3.9014, 3.6129, 3.8443, 3.6054, 3.4396, 3.9683, 4.1656 1063 ., 4.0394, 4.0158, 3.9498, 3.3677, 3.8718, 3.8164, 3.8005 1064 ., 3.7662, 3.7500, 3.7181, 3.6863, 3.9170, 3.6637, 3.9641 1065 ./) 1066 r0ab(2381:2450)=(/ 1067 . 3.7503, 3.6004, 4.1590, 4.3448, 4.1739, 4.1029, 3.6224 1068 ., 3.5677, 3.4785, 3.4314, 3.4313, 3.3923, 3.3680, 3.8698 1069 ., 3.8758, 4.1229, 3.8704, 4.2063, 3.9987, 3.8519, 4.3832 1070 ., 4.6728, 4.3759, 4.4195, 4.3952, 4.3737, 4.3551, 4.3364 1071 ., 4.3223, 4.0861, 4.1911, 4.1676, 4.2501, 4.2329, 4.2208 1072 ., 2.7897, 3.0636, 3.4344, 3.6480, 3.4626, 3.4892, 3.2626 1073 ., 3.3344, 3.1088, 2.9597, 3.5804, 3.8359, 3.7251, 3.8940 1074 ., 3.6047, 3.8375, 3.5990, 3.4329, 3.9597, 4.1542, 4.0278 1075 ., 4.0048, 3.9390, 3.3571, 3.8608, 3.8056, 3.7899, 3.7560 1076 ., 3.7400, 3.7081, 3.6758, 3.9095, 3.6552, 3.9572, 3.7436 1077 ./) 1078 r0ab(2451:2520)=(/ 1079 . 3.5933, 4.1508, 4.3337, 4.1624, 4.0916, 3.6126, 3.5582 1080 ., 3.4684, 3.4212, 3.4207, 3.3829, 3.3586, 3.8604, 3.8658 1081 ., 4.1156, 3.8620, 4.1994, 3.9917, 3.8446, 4.3750, 4.6617 1082 ., 4.3644, 4.4083, 4.3840, 4.3625, 4.3439, 4.3253, 4.3112 1083 ., 4.0745, 4.1807, 4.1578, 4.2390, 4.2218, 4.2097, 4.1986 1084 ., 2.8395, 3.0081, 3.3171, 3.4878, 3.5360, 3.5145, 3.2809 1085 ., 3.3307, 3.1260, 2.9940, 3.4741, 3.6675, 3.7832, 3.6787 1086 ., 3.6156, 3.8041, 3.5813, 3.4301, 3.8480, 3.9849, 3.9314 1087 ., 3.8405, 3.8029, 3.2962, 3.7104, 3.6515, 3.6378, 3.6020 1088 ., 3.5849, 3.5550, 3.7494, 3.6893, 3.6666, 3.9170, 3.7150 1089 ./) 1090 r0ab(2521:2590)=(/ 1091 . 3.5760, 4.0268, 4.1596, 4.1107, 3.9995, 3.5574, 3.5103 1092 ., 3.4163, 3.3655, 3.3677, 3.3243, 3.2975, 3.7071, 3.9047 1093 ., 3.8514, 3.8422, 3.8022, 3.9323, 3.7932, 4.2343, 4.4583 1094 ., 4.3115, 4.2457, 4.2213, 4.1945, 4.1756, 4.1569, 4.1424 1095 ., 4.0620, 4.0494, 3.9953, 4.0694, 4.0516, 4.0396, 4.0280 1096 ., 4.0130, 2.9007, 2.9674, 3.8174, 3.5856, 3.6486, 3.5339 1097 ., 3.2832, 3.3154, 3.1144, 2.9866, 3.9618, 3.8430, 3.9980 1098 ., 3.8134, 3.6652, 3.7985, 3.5756, 3.4207, 4.4061, 4.2817 1099 ., 4.1477, 4.0616, 3.9979, 3.6492, 3.8833, 3.8027, 3.7660 1100 ., 3.7183, 3.6954, 3.6525, 3.9669, 3.8371, 3.7325, 3.9160 1101 ./) 1102 r0ab(2591:2660)=(/ 1103 . 3.7156, 3.5714, 4.6036, 4.4620, 4.3092, 4.2122, 3.8478 1104 ., 3.7572, 3.6597, 3.5969, 3.5575, 3.5386, 3.5153, 3.7818 1105 ., 4.1335, 4.0153, 3.9177, 3.8603, 3.9365, 3.7906, 4.7936 1106 ., 4.7410, 4.5461, 4.5662, 4.5340, 4.5059, 4.4832, 4.4604 1107 ., 4.4429, 4.2346, 4.4204, 4.3119, 4.3450, 4.3193, 4.3035 1108 ., 4.2933, 4.1582, 4.2450, 2.8559, 2.9050, 3.8325, 3.5442 1109 ., 3.5077, 3.4905, 3.2396, 3.2720, 3.0726, 2.9467, 3.9644 1110 ., 3.8050, 3.8981, 3.7762, 3.6216, 3.7531, 3.5297, 3.3742 1111 ., 4.3814, 4.2818, 4.1026, 4.0294, 3.9640, 3.6208, 3.8464 1112 ., 3.7648, 3.7281, 3.6790, 3.6542, 3.6117, 3.8650, 3.8010 1113 ./) 1114 r0ab(2661:2730)=(/ 1115 . 3.6894, 3.8713, 3.6699, 3.5244, 4.5151, 4.4517, 4.2538 1116 ., 4.1483, 3.8641, 3.7244, 3.6243, 3.5589, 3.5172, 3.4973 1117 ., 3.4715, 3.7340, 4.0316, 3.9958, 3.8687, 3.8115, 3.8862 1118 ., 3.7379, 4.7091, 4.7156, 4.5199, 4.5542, 4.5230, 4.4959 1119 ., 4.4750, 4.4529, 4.4361, 4.1774, 4.3774, 4.2963, 4.3406 1120 ., 4.3159, 4.3006, 4.2910, 4.1008, 4.1568, 4.0980, 2.8110 1121 ., 2.8520, 3.7480, 3.5105, 3.4346, 3.3461, 3.1971, 3.2326 1122 ., 3.0329, 2.9070, 3.8823, 3.7928, 3.8264, 3.7006, 3.5797 1123 ., 3.7141, 3.4894, 3.3326, 4.3048, 4.2217, 4.0786, 3.9900 1124 ., 3.9357, 3.6331, 3.8333, 3.7317, 3.6957, 3.6460, 3.6197 1125 ./) 1126 r0ab(2731:2800)=(/ 1127 . 3.5779, 3.7909, 3.7257, 3.6476, 3.5729, 3.6304, 3.4834 1128 ., 4.4368, 4.3921, 4.2207, 4.1133, 3.8067, 3.7421, 3.6140 1129 ., 3.5491, 3.5077, 3.4887, 3.4623, 3.6956, 3.9568, 3.8976 1130 ., 3.8240, 3.7684, 3.8451, 3.6949, 4.6318, 4.6559, 4.4533 1131 ., 4.4956, 4.4641, 4.4366, 4.4155, 4.3936, 4.3764, 4.1302 1132 ., 4.3398, 4.2283, 4.2796, 4.2547, 4.2391, 4.2296, 4.0699 1133 ., 4.1083, 4.0319, 3.9855, 2.7676, 2.8078, 3.6725, 3.4804 1134 ., 3.3775, 3.2411, 3.1581, 3.1983, 2.9973, 2.8705, 3.8070 1135 ., 3.7392, 3.7668, 3.6263, 3.5402, 3.6807, 3.4545, 3.2962 1136 ., 4.2283, 4.1698, 4.0240, 3.9341, 3.8711, 3.5489, 3.7798 1137 ./) 1138 r0ab(2801:2870)=(/ 1139 . 3.7000, 3.6654, 3.6154, 3.5882, 3.5472, 3.7289, 3.6510 1140 ., 3.6078, 3.5355, 3.5963, 3.4480, 4.3587, 4.3390, 4.1635 1141 ., 4.0536, 3.7193, 3.6529, 3.5512, 3.4837, 3.4400, 3.4191 1142 ., 3.3891, 3.6622, 3.8934, 3.8235, 3.7823, 3.7292, 3.8106 1143 ., 3.6589, 4.5535, 4.6013, 4.3961, 4.4423, 4.4109, 4.3835 1144 ., 4.3625, 4.3407, 4.3237, 4.0863, 4.2835, 4.1675, 4.2272 1145 ., 4.2025, 4.1869, 4.1774, 4.0126, 4.0460, 3.9815, 3.9340 1146 ., 3.8955, 2.6912, 2.7604, 3.6037, 3.4194, 3.3094, 3.1710 1147 ., 3.0862, 3.1789, 2.9738, 2.8427, 3.7378, 3.6742, 3.6928 1148 ., 3.5512, 3.4614, 3.4087, 3.4201, 3.2607, 4.1527, 4.0977 1149 ./) 1150 r0ab(2871:2940)=(/ 1151 . 3.9523, 3.8628, 3.8002, 3.4759, 3.7102, 3.6466, 3.6106 1152 ., 3.5580, 3.5282, 3.4878, 3.6547, 3.5763, 3.5289, 3.5086 1153 ., 3.5593, 3.4099, 4.2788, 4.2624, 4.0873, 3.9770, 3.6407 1154 ., 3.5743, 3.5178, 3.4753, 3.3931, 3.3694, 3.3339, 3.6002 1155 ., 3.8164, 3.7478, 3.7028, 3.6952, 3.7669, 3.6137, 4.4698 1156 ., 4.5488, 4.3168, 4.3646, 4.3338, 4.3067, 4.2860, 4.2645 1157 ., 4.2478, 4.0067, 4.2349, 4.0958, 4.1543, 4.1302, 4.1141 1158 ., 4.1048, 3.9410, 3.9595, 3.8941, 3.8465, 3.8089, 3.7490 1159 ., 2.7895, 2.5849, 3.6484, 3.0162, 3.1267, 3.2125, 3.0043 1160 ., 2.9572, 2.8197, 2.7261, 3.7701, 3.2446, 3.5239, 3.4696 1161 ./) 1162 r0ab(2941:3010)=(/ 1163 . 3.4261, 3.3508, 3.1968, 3.0848, 4.1496, 3.6598, 3.5111 1164 ., 3.4199, 3.3809, 3.5382, 3.2572, 3.2100, 3.1917, 3.1519 1165 ., 3.1198, 3.1005, 3.5071, 3.5086, 3.5073, 3.4509, 3.3120 1166 ., 3.2082, 4.2611, 3.8117, 3.6988, 3.5646, 3.6925, 3.6295 1167 ., 3.5383, 3.4910, 3.4625, 3.4233, 3.4007, 3.2329, 3.6723 1168 ., 3.6845, 3.6876, 3.6197, 3.4799, 3.3737, 4.4341, 4.0525 1169 ., 3.9011, 3.8945, 3.8635, 3.8368, 3.8153, 3.7936, 3.7758 1170 ., 3.4944, 3.4873, 3.9040, 3.7110, 3.6922, 3.6799, 3.6724 1171 ., 3.5622, 3.6081, 3.5426, 3.4922, 3.4498, 3.3984, 3.4456 1172 ., 2.7522, 2.5524, 3.5742, 2.9508, 3.0751, 3.0158, 2.9644 1173 ./) 1174 r0ab(3011:3080)=(/ 1175 . 2.8338, 2.7891, 2.6933, 3.6926, 3.1814, 3.4528, 3.4186 1176 ., 3.3836, 3.2213, 3.1626, 3.0507, 4.0548, 3.5312, 3.4244 1177 ., 3.3409, 3.2810, 3.4782, 3.1905, 3.1494, 3.1221, 3.1128 1178 ., 3.0853, 3.0384, 3.4366, 3.4562, 3.4638, 3.3211, 3.2762 1179 ., 3.1730, 4.1632, 3.6825, 3.5822, 3.4870, 3.6325, 3.5740 1180 ., 3.4733, 3.4247, 3.3969, 3.3764, 3.3525, 3.1984, 3.5989 1181 ., 3.6299, 3.6433, 3.4937, 3.4417, 3.3365, 4.3304, 3.9242 1182 ., 3.7793, 3.7623, 3.7327, 3.7071, 3.6860, 3.6650, 3.6476 1183 ., 3.3849, 3.3534, 3.8216, 3.5870, 3.5695, 3.5584, 3.5508 1184 ., 3.4856, 3.5523, 3.4934, 3.4464, 3.4055, 3.3551, 3.3888 1185 ./) 1186 r0ab(3081:3150)=(/ 1187 . 3.3525, 2.7202, 2.5183, 3.4947, 2.8731, 3.0198, 3.1457 1188 ., 2.9276, 2.7826, 2.7574, 2.6606, 3.6090, 3.0581, 3.3747 1189 ., 3.3677, 3.3450, 3.1651, 3.1259, 3.0147, 3.9498, 3.3857 1190 ., 3.2917, 3.2154, 3.1604, 3.4174, 3.0735, 3.0342, 3.0096 1191 ., 3.0136, 2.9855, 2.9680, 3.3604, 3.4037, 3.4243, 3.2633 1192 ., 3.1810, 3.1351, 4.0557, 3.5368, 3.4526, 3.3699, 3.5707 1193 ., 3.5184, 3.4085, 3.3595, 3.3333, 3.3143, 3.3041, 3.1094 1194 ., 3.5193, 3.5745, 3.6025, 3.4338, 3.3448, 3.2952, 4.2158 1195 ., 3.7802, 3.6431, 3.6129, 3.5853, 3.5610, 3.5406, 3.5204 1196 ., 3.5036, 3.2679, 3.2162, 3.7068, 3.4483, 3.4323, 3.4221 1197 ./) 1198 r0ab(3151:3220)=(/ 1199 . 3.4138, 3.3652, 3.4576, 3.4053, 3.3618, 3.3224, 3.2711 1200 ., 3.3326, 3.2950, 3.2564, 2.5315, 2.6104, 3.2734, 3.2299 1201 ., 3.1090, 2.9942, 2.9159, 2.8324, 2.8350, 2.7216, 3.3994 1202 ., 3.4475, 3.4354, 3.3438, 3.2807, 3.2169, 3.2677, 3.1296 1203 ., 3.7493, 3.8075, 3.6846, 3.6104, 3.5577, 3.2052, 3.4803 1204 ., 3.4236, 3.3845, 3.3640, 3.3365, 3.3010, 3.3938, 3.3624 1205 ., 3.3440, 3.3132, 3.4035, 3.2754, 3.8701, 3.9523, 3.8018 1206 ., 3.7149, 3.3673, 3.3199, 3.2483, 3.2069, 3.1793, 3.1558 1207 ., 3.1395, 3.4097, 3.5410, 3.5228, 3.5116, 3.4921, 3.4781 1208 ., 3.4690, 4.0420, 4.1759, 4.0078, 4.0450, 4.0189, 3.9952 1209 ./) 1210 r0ab(3221:3290)=(/ 1211 . 3.9770, 3.9583, 3.9434, 3.7217, 3.8228, 3.7826, 3.8640 1212 ., 3.8446, 3.8314, 3.8225, 3.6817, 3.7068, 3.6555, 3.6159 1213 ., 3.5831, 3.5257, 3.2133, 3.1689, 3.1196, 3.3599, 2.9852 1214 ., 2.7881, 3.5284, 3.3493, 3.6958, 3.3642, 3.1568, 3.0055 1215 ., 2.9558, 2.8393, 3.6287, 3.5283, 4.1511, 3.8259, 3.6066 1216 ., 3.4527, 3.3480, 3.2713, 3.9037, 3.8361, 3.8579, 3.7311 1217 ., 3.6575, 3.5176, 3.5693, 3.5157, 3.4814, 3.4559, 3.4445 1218 ., 3.4160, 4.1231, 3.8543, 3.6816, 3.5602, 3.4798, 3.4208 1219 ., 4.0542, 4.0139, 4.0165, 3.9412, 3.7698, 3.6915, 3.6043 1220 ., 3.5639, 3.5416, 3.5247, 3.5153, 3.5654, 4.2862, 4.0437 1221 ./) 1222 r0ab(3291:3360)=(/ 1223 . 3.8871, 3.7741, 3.6985, 3.6413, 4.2345, 4.3663, 4.3257 1224 ., 4.0869, 4.0612, 4.0364, 4.0170, 3.9978, 3.9834, 3.9137 1225 ., 3.8825, 3.8758, 3.9143, 3.8976, 3.8864, 3.8768, 3.9190 1226 ., 4.1613, 4.0566, 3.9784, 3.9116, 3.8326, 3.7122, 3.6378 1227 ., 3.5576, 3.5457, 4.3127, 3.1160, 2.8482, 4.0739, 3.3599 1228 ., 3.5698, 3.5366, 3.2854, 3.1039, 2.9953, 2.9192, 4.1432 1229 ., 3.5320, 3.9478, 4.0231, 3.7509, 3.5604, 3.4340, 3.3426 1230 ., 4.3328, 3.8288, 3.7822, 3.7909, 3.6907, 3.6864, 3.5793 1231 ., 3.5221, 3.4883, 3.4649, 3.4514, 3.4301, 3.9256, 4.0596 1232 ., 3.8307, 3.6702, 3.5651, 3.4884, 4.4182, 4.2516, 3.9687 1233 ./) 1234 r0ab(3361:3430)=(/ 1235 . 3.9186, 3.9485, 3.8370, 3.7255, 3.6744, 3.6476, 3.6295 1236 ., 3.6193, 3.5659, 4.0663, 4.2309, 4.0183, 3.8680, 3.7672 1237 ., 3.6923, 4.5240, 4.4834, 4.1570, 4.3204, 4.2993, 4.2804 1238 ., 4.2647, 4.2481, 4.2354, 3.8626, 3.8448, 4.2267, 4.1799 1239 ., 4.1670, 3.8738, 3.8643, 3.8796, 4.0575, 4.0354, 3.9365 1240 ., 3.8611, 3.7847, 3.7388, 3.6826, 3.6251, 3.5492, 4.0889 1241 ., 4.2764, 3.1416, 2.8325, 3.7735, 3.3787, 3.4632, 3.5923 1242 ., 3.3214, 3.1285, 3.0147, 2.9366, 3.8527, 3.5602, 3.8131 1243 ., 3.8349, 3.7995, 3.5919, 3.4539, 3.3540, 4.0654, 3.8603 1244 ., 3.7972, 3.7358, 3.7392, 3.8157, 3.6055, 3.5438, 3.5089 1245 ./) 1246 r0ab(3431:3500)=(/ 1247 . 3.4853, 3.4698, 3.4508, 3.7882, 3.8682, 3.8837, 3.7055 1248 ., 3.5870, 3.5000, 4.1573, 4.0005, 3.9568, 3.8936, 3.9990 1249 ., 3.9433, 3.8172, 3.7566, 3.7246, 3.7033, 3.6900, 3.5697 1250 ., 3.9183, 4.0262, 4.0659, 3.8969, 3.7809, 3.6949, 4.2765 1251 ., 4.2312, 4.1401, 4.0815, 4.0580, 4.0369, 4.0194, 4.0017 1252 ., 3.9874, 3.8312, 3.8120, 3.9454, 3.9210, 3.9055, 3.8951 1253 ., 3.8866, 3.8689, 3.9603, 3.9109, 3.9122, 3.8233, 3.7438 1254 ., 3.7436, 3.6981, 3.6555, 3.5452, 3.9327, 4.0658, 4.1175 1255 ., 2.9664, 2.8209, 3.5547, 3.3796, 3.3985, 3.3164, 3.2364 1256 ., 3.1956, 3.0370, 2.9313, 3.6425, 3.5565, 3.7209, 3.7108 1257 ./) 1258 r0ab(3501:3570)=(/ 1259 . 3.6639, 3.6484, 3.4745, 3.3492, 3.8755, 4.2457, 3.7758 1260 ., 3.7161, 3.6693, 3.6155, 3.5941, 3.5643, 3.5292, 3.4950 1261 ., 3.4720, 3.4503, 3.6936, 3.7392, 3.7388, 3.7602, 3.6078 1262 ., 3.4960, 3.9800, 4.3518, 4.2802, 3.8580, 3.8056, 3.7527 1263 ., 3.7019, 3.6615, 3.5768, 3.5330, 3.5038, 3.5639, 3.8192 1264 ., 3.8883, 3.9092, 3.9478, 3.7995, 3.6896, 4.1165, 4.5232 1265 ., 4.4357, 4.4226, 4.4031, 4.3860, 4.3721, 4.3580, 4.3466 1266 ., 4.2036, 4.2037, 3.8867, 4.2895, 4.2766, 4.2662, 4.2598 1267 ., 3.8408, 3.9169, 3.8681, 3.8250, 3.7855, 3.7501, 3.6753 1268 ., 3.5499, 3.4872, 3.5401, 3.8288, 3.9217, 3.9538, 4.0054 1269 ./) 1270 r0ab(3571:3640)=(/ 1271 . 2.8388, 2.7890, 3.4329, 3.5593, 3.3488, 3.2486, 3.1615 1272 ., 3.1000, 3.0394, 2.9165, 3.5267, 3.7479, 3.6650, 3.6263 1273 ., 3.5658, 3.5224, 3.4762, 3.3342, 3.7738, 4.0333, 3.9568 1274 ., 3.8975, 3.8521, 3.4929, 3.7830, 3.7409, 3.7062, 3.6786 1275 ., 3.6471, 3.6208, 3.6337, 3.6519, 3.6363, 3.6278, 3.6110 1276 ., 3.4825, 3.8795, 4.1448, 4.0736, 4.0045, 3.6843, 3.6291 1277 ., 3.5741, 3.5312, 3.4974, 3.4472, 3.4034, 3.7131, 3.7557 1278 ., 3.7966, 3.8005, 3.8068, 3.8015, 3.6747, 4.0222, 4.3207 1279 ., 4.2347, 4.2191, 4.1990, 4.1811, 4.1666, 4.1521, 4.1401 1280 ., 3.9970, 3.9943, 3.9592, 4.0800, 4.0664, 4.0559, 4.0488 1281 ./) 1282 r0ab(3641:3710)=(/ 1283 . 3.9882, 4.0035, 3.9539, 3.9138, 3.8798, 3.8355, 3.5359 1284 ., 3.4954, 3.3962, 3.5339, 3.7595, 3.8250, 3.8408, 3.8600 1285 ., 3.8644, 2.7412, 2.7489, 3.3374, 3.3950, 3.3076, 3.1910 1286 ., 3.0961, 3.0175, 3.0280, 2.8929, 3.4328, 3.5883, 3.6227 1287 ., 3.5616, 3.4894, 3.4241, 3.3641, 3.3120, 3.6815, 3.8789 1288 ., 3.8031, 3.7413, 3.6939, 3.4010, 3.6225, 3.5797, 3.5443 1289 ., 3.5139, 3.4923, 3.4642, 3.5860, 3.5849, 3.5570, 3.5257 1290 ., 3.4936, 3.4628, 3.7874, 3.9916, 3.9249, 3.8530, 3.5932 1291 ., 3.5355, 3.4757, 3.4306, 3.3953, 3.3646, 3.3390, 3.5637 1292 ., 3.7053, 3.7266, 3.7177, 3.6996, 3.6775, 3.6558, 3.9331 1293 ./) 1294 r0ab(3711:3780)=(/ 1295 . 4.1655, 4.0879, 4.0681, 4.0479, 4.0299, 4.0152, 4.0006 1296 ., 3.9883, 3.8500, 3.8359, 3.8249, 3.9269, 3.9133, 3.9025 1297 ., 3.8948, 3.8422, 3.8509, 3.7990, 3.7570, 3.7219, 3.6762 1298 ., 3.4260, 3.3866, 3.3425, 3.5294, 3.7022, 3.7497, 3.7542 1299 ., 3.7494, 3.7370, 3.7216, 3.4155, 3.0522, 4.2541, 3.8218 1300 ., 4.0438, 3.5875, 3.3286, 3.1682, 3.0566, 2.9746, 4.3627 1301 ., 4.0249, 4.6947, 4.1718, 3.8639, 3.6735, 3.5435, 3.4479 1302 ., 4.6806, 4.3485, 4.2668, 4.1690, 4.1061, 4.1245, 4.0206 1303 ., 3.9765, 3.9458, 3.9217, 3.9075, 3.8813, 3.9947, 4.1989 1304 ., 3.9507, 3.7960, 3.6925, 3.6150, 4.8535, 4.5642, 4.4134 1305 ./) 1306 r0ab(3781:3850)=(/ 1307 . 4.3688, 4.3396, 4.2879, 4.2166, 4.1888, 4.1768, 4.1660 1308 ., 4.1608, 4.0745, 4.2289, 4.4863, 4.2513, 4.0897, 3.9876 1309 ., 3.9061, 5.0690, 5.0446, 4.6186, 4.6078, 4.5780, 4.5538 1310 ., 4.5319, 4.5101, 4.4945, 4.1912, 4.2315, 4.5534, 4.4373 1311 ., 4.4224, 4.4120, 4.4040, 4.2634, 4.7770, 4.6890, 4.6107 1312 ., 4.5331, 4.4496, 4.4082, 4.3095, 4.2023, 4.0501, 4.2595 1313 ., 4.5497, 4.3056, 4.1506, 4.0574, 3.9725, 5.0796, 3.0548 1314 ., 3.3206, 3.8132, 3.9720, 3.7675, 3.7351, 3.5167, 3.5274 1315 ., 3.3085, 3.1653, 3.9500, 4.1730, 4.0613, 4.1493, 3.8823 1316 ., 4.0537, 3.8200, 3.6582, 4.3422, 4.5111, 4.3795, 4.3362 1317 ./) 1318 r0ab(3851:3920)=(/ 1319 . 4.2751, 3.7103, 4.1973, 4.1385, 4.1129, 4.0800, 4.0647 1320 ., 4.0308, 4.0096, 4.1619, 3.9360, 4.1766, 3.9705, 3.8262 1321 ., 4.5348, 4.7025, 4.5268, 4.5076, 3.9562, 3.9065, 3.8119 1322 ., 3.7605, 3.7447, 3.7119, 3.6916, 4.1950, 4.2110, 4.3843 1323 ., 4.1631, 4.4427, 4.2463, 4.1054, 4.7693, 5.0649, 4.7365 1324 ., 4.7761, 4.7498, 4.7272, 4.7076, 4.6877, 4.6730, 4.4274 1325 ., 4.5473, 4.5169, 4.5975, 4.5793, 4.5667, 4.5559, 4.3804 1326 ., 4.6920, 4.6731, 4.6142, 4.5600, 4.4801, 4.0149, 3.8856 1327 ., 3.7407, 4.1545, 4.2253, 4.4229, 4.1923, 4.5022, 4.3059 1328 ., 4.1591, 4.7883, 4.9294, 3.3850, 3.4208, 3.7004, 3.8800 1329 ./) 1330 r0ab(3921:3990)=(/ 1331 . 3.9886, 3.9040, 3.6719, 3.6547, 3.4625, 3.3370, 3.8394 1332 ., 4.0335, 4.2373, 4.3023, 4.0306, 4.1408, 3.9297, 3.7857 1333 ., 4.1907, 4.3230, 4.2664, 4.2173, 4.1482, 3.6823, 4.0711 1334 ., 4.0180, 4.0017, 3.9747, 3.9634, 3.9383, 4.1993, 4.3205 1335 ., 4.0821, 4.2547, 4.0659, 3.9359, 4.3952, 4.5176, 4.3888 1336 ., 4.3607, 3.9583, 3.9280, 3.8390, 3.7971, 3.7955, 3.7674 1337 ., 3.7521, 4.1062, 4.3633, 4.2991, 4.2767, 4.4857, 4.3039 1338 ., 4.1762, 4.6197, 4.8654, 4.6633, 4.5878, 4.5640, 4.5422 1339 ., 4.5231, 4.5042, 4.4901, 4.3282, 4.3978, 4.3483, 4.4202 1340 ., 4.4039, 4.3926, 4.3807, 4.2649, 4.6135, 4.5605, 4.5232 1341 ./) 1342 r0ab(3991:4060)=(/ 1343 . 4.4676, 4.3948, 4.0989, 3.9864, 3.8596, 4.0942, 4.2720 1344 ., 4.3270, 4.3022, 4.5410, 4.3576, 4.2235, 4.6545, 4.7447 1345 ., 4.7043, 3.0942, 3.2075, 3.5152, 3.6659, 3.8289, 3.7459 1346 ., 3.5156, 3.5197, 3.3290, 3.2069, 3.6702, 3.8448, 4.0340 1347 ., 3.9509, 3.8585, 3.9894, 3.7787, 3.6365, 4.1425, 4.1618 1348 ., 4.0940, 4.0466, 3.9941, 3.5426, 3.8952, 3.8327, 3.8126 1349 ., 3.7796, 3.7635, 3.7356, 4.0047, 3.9655, 3.9116, 4.1010 1350 ., 3.9102, 3.7800, 4.2964, 4.3330, 4.2622, 4.2254, 3.8195 1351 ., 3.7560, 3.6513, 3.5941, 3.5810, 3.5420, 3.5178, 3.8861 1352 ., 4.1459, 4.1147, 4.0772, 4.3120, 4.1207, 3.9900, 4.4733 1353 ./) 1354 r0ab(4061:4130)=(/ 1355 . 4.6157, 4.4580, 4.4194, 4.3954, 4.3739, 4.3531, 4.3343 1356 ., 4.3196, 4.2140, 4.2339, 4.1738, 4.2458, 4.2278, 4.2158 1357 ., 4.2039, 4.1658, 4.3595, 4.2857, 4.2444, 4.1855, 4.1122 1358 ., 3.7839, 3.6879, 3.5816, 3.8633, 4.1585, 4.1402, 4.1036 1359 ., 4.3694, 4.1735, 4.0368, 4.5095, 4.5538, 4.5240, 4.4252 1360 ., 3.0187, 3.1918, 3.5127, 3.6875, 3.7404, 3.6943, 3.4702 1361 ., 3.4888, 3.2914, 3.1643, 3.6669, 3.8724, 3.9940, 4.0816 1362 ., 3.8054, 3.9661, 3.7492, 3.6024, 4.0428, 4.1951, 4.1466 1363 ., 4.0515, 4.0075, 3.5020, 3.9158, 3.8546, 3.8342, 3.8008 1364 ., 3.7845, 3.7549, 3.9602, 3.8872, 3.8564, 4.0793, 3.8835 1365 ./) 1366 r0ab(4131:4200)=(/ 1367 . 3.7495, 4.2213, 4.3704, 4.3300, 4.2121, 3.7643, 3.7130 1368 ., 3.6144, 3.5599, 3.5474, 3.5093, 3.4853, 3.9075, 4.1115 1369 ., 4.0473, 4.0318, 4.2999, 4.1050, 3.9710, 4.4320, 4.6706 1370 ., 4.5273, 4.4581, 4.4332, 4.4064, 4.3873, 4.3684, 4.3537 1371 ., 4.2728, 4.2549, 4.2032, 4.2794, 4.2613, 4.2491, 4.2375 1372 ., 4.2322, 4.3665, 4.3061, 4.2714, 4.2155, 4.1416, 3.7660 1373 ., 3.6628, 3.5476, 3.8790, 4.1233, 4.0738, 4.0575, 4.3575 1374 ., 4.1586, 4.0183, 4.4593, 4.5927, 4.4865, 4.3813, 4.4594 1375 ., 2.9875, 3.1674, 3.4971, 3.6715, 3.7114, 3.6692, 3.4446 1376 ., 3.4676, 3.2685, 3.1405, 3.6546, 3.8579, 3.9637, 4.0581 1377 ./) 1378 r0ab(4201:4270)=(/ 1379 . 3.7796, 3.9463, 3.7275, 3.5792, 4.0295, 4.1824, 4.1247 1380 ., 4.0357, 3.9926, 3.4827, 3.9007, 3.8392, 3.8191, 3.7851 1381 ., 3.7687, 3.7387, 3.9290, 3.8606, 3.8306, 4.0601, 3.8625 1382 ., 3.7269, 4.2062, 4.3566, 4.3022, 4.1929, 3.7401, 3.6888 1383 ., 3.5900, 3.5350, 3.5226, 3.4838, 3.4594, 3.8888, 4.0813 1384 ., 4.0209, 4.0059, 4.2810, 4.0843, 3.9486, 4.4162, 4.6542 1385 ., 4.5005, 4.4444, 4.4196, 4.3933, 4.3741, 4.3552, 4.3406 1386 ., 4.2484, 4.2413, 4.1907, 4.2656, 4.2474, 4.2352, 4.2236 1387 ., 4.2068, 4.3410, 4.2817, 4.2479, 4.1921, 4.1182, 3.7346 1388 ., 3.6314, 3.5168, 3.8582, 4.0927, 4.0469, 4.0313, 4.3391 1389 ./) 1390 r0ab(4271:4340)=(/ 1391 . 4.1381, 3.9962, 4.4429, 4.5787, 4.4731, 4.3588, 4.4270 1392 ., 4.3957, 2.9659, 3.1442, 3.4795, 3.6503, 3.6814, 3.6476 1393 ., 3.4222, 3.4491, 3.2494, 3.1209, 3.6324, 3.8375, 3.9397 1394 ., 3.8311, 3.7581, 3.9274, 3.7085, 3.5598, 4.0080, 4.1641 1395 ., 4.1057, 4.0158, 3.9726, 3.4667, 3.8802, 3.8188, 3.7989 1396 ., 3.7644, 3.7474, 3.7173, 3.9049, 3.8424, 3.8095, 4.0412 1397 ., 3.8436, 3.7077, 4.1837, 4.3366, 4.2816, 4.1686, 3.7293 1398 ., 3.6709, 3.5700, 3.5153, 3.5039, 3.4684, 3.4437, 3.8663 1399 ., 4.0575, 4.0020, 3.9842, 4.2612, 4.0643, 3.9285, 4.3928 1400 ., 4.6308, 4.4799, 4.4244, 4.3996, 4.3737, 4.3547, 4.3358 1401 ./) 1402 r0ab(4341:4410)=(/ 1403 . 4.3212, 4.2275, 4.2216, 4.1676, 4.2465, 4.2283, 4.2161 1404 ., 4.2045, 4.1841, 4.3135, 4.2562, 4.2226, 4.1667, 4.0932 1405 ., 3.7134, 3.6109, 3.4962, 3.8352, 4.0688, 4.0281, 4.0099 1406 ., 4.3199, 4.1188, 3.9768, 4.4192, 4.5577, 4.4516, 4.3365 1407 ., 4.4058, 4.3745, 4.3539, 2.8763, 3.1294, 3.5598, 3.7465 1408 ., 3.5659, 3.5816, 3.3599, 3.4024, 3.1877, 3.0484, 3.7009 1409 ., 3.9451, 3.8465, 3.9873, 3.7079, 3.9083, 3.6756, 3.5150 1410 ., 4.0829, 4.2780, 4.1511, 4.1260, 4.0571, 3.4865, 3.9744 1411 ., 3.9150, 3.8930, 3.8578, 3.8402, 3.8073, 3.7977, 4.0036 1412 ., 3.7604, 4.0288, 3.8210, 3.6757, 4.2646, 4.4558, 4.2862 1413 ./) 1414 r0ab(4411:4465)=(/ 1415 . 4.2122, 3.7088, 3.6729, 3.5800, 3.5276, 3.5165, 3.4783 1416 ., 3.4539, 3.9553, 3.9818, 4.2040, 3.9604, 4.2718, 4.0689 1417 ., 3.9253, 4.4869, 4.7792, 4.4918, 4.5342, 4.5090, 4.4868 1418 ., 4.4680, 4.4486, 4.4341, 4.2023, 4.3122, 4.2710, 4.3587 1419 ., 4.3407, 4.3281, 4.3174, 4.1499, 4.3940, 4.3895, 4.3260 1420 ., 4.2725, 4.1961, 3.7361, 3.6193, 3.4916, 3.9115, 3.9914 1421 ., 3.9809, 3.9866, 4.3329, 4.1276, 3.9782, 4.5097, 4.6769 1422 ., 4.5158, 4.3291, 4.3609, 4.3462, 4.3265, 4.4341 1423 ./) 1424 1425 k=0 1426 do i=1,max_elem 1427 do j=1,i 1428 k=k+1 1429 r(i,j)=r0ab(k)/autoang 1430 r(j,i)=r0ab(k)/autoang 1431 enddo 1432 enddo 1433 1434 end subroutine setr0ab 1435 1436 subroutine outg(nat,g,fname) 1437 use xtb_mctc_accuracy, only : wp 1438 implicit none 1439 integer nat,i 1440 real(wp) g(3,nat) 1441 character(len=*) fname 1442 1443 open(unit=142,file=fname) 1444 1445! write(*,*)'Gradient : ', fname 1446! write(*,*) 1447 do i=1,nat 1448 write(142,'(3E22.14)')g(1:3,i) 1449! write(*,'(3D22.14)')g(1:3,i) 1450 enddo 1451 1452 close(142) 1453 1454 end subroutine outg 1455