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PROGRAM REPACKDI
IMPLICIT REAL*8 (A-H,O-Z)
INTEGER*2 IELION,IELO,IGFLOG,IGR,IGS,IGW
COMMON /IIIIIII/IWL,IELION,IELO,IGFLOG,IGR,IGS,IGW
INTEGER*4 IIIIIII(4),PACK8000
EQUIVALENCE (IIIIIII(1),IWL)
COMMON /PACK8000/PACK8000(4,2000)
DIMENSION MOLCODES(31),ISOX(31)
DIMENSION NELIONOLD(1005)
DIMENSION NELIONOLDA(209),NELIONOLDB(286),NELIONOLDC(95)
DIMENSION NELIONOLDD( 95),NELIONOLDE( 95),NELIONOLDF(60)
DIMENSION NELIONOLDG(165)
EQUIVALENCE (NELIONOLD( 1),NELIONOLDA(1))
EQUIVALENCE (NELIONOLD(210),NELIONOLDB(1))
EQUIVALENCE (NELIONOLD(496),NELIONOLDC(1))
EQUIVALENCE (NELIONOLD(591),NELIONOLDD(1))
EQUIVALENCE (NELIONOLD(686),NELIONOLDE(1))
EQUIVALENCE (NELIONOLD(781),NELIONOLDF(1))
EQUIVALENCE (NELIONOLD(841),NELIONOLDG(1))
DATA NELIONOLDA/
1 1, 2,
2 7, 8, 9,
3 13, 14, 15, 16,
4 19, 20, 21, 22, 23,
5 25, 26, 27, 28, 29, 30,
6 31, 32, 33, 34, 35, 36,0,
7 37, 38, 39, 40, 41, 42,0,0,
8 43, 44, 45, 46, 47, 48,0,0,0,
9 49, 50, 51, 52, 53, 54,0,0,0,0,
A 55, 56, 57, 58, 59, 60,0,0,0,0,0,
1 61, 62, 63, 64, 65, 66,0,0,0,0,0,0,
2 67, 68, 69, 70, 71, 72,0,0,0,0,0,0,0,
3 73, 74, 75, 76, 77, 78,0,0,0,0,0,0,0,0,
4 79, 80, 81, 82, 83, 84,0,0,0,0,0,0,0,0,0,
5 85, 86, 87, 88, 89, 90,0,0,0,0,0,0,0,0,0,0,
6 91, 92, 93, 94, 95, 96,0,0,0,0,0,0,0,0,0,0,0,
7 97, 98, 99,100,101, 0,0,0,0,0,0,0,0,0,0,0,0,0,
8 103,104,105,106,107, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,
9 109,110,111,112,113, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0/
DATA NELIONOLDB/
A 115,116,117,118,119,120,299,359,419,479, 11*0,
1 121,122,123,124,125,126,305,365,425,485, 12*0,
2 127,128,129,130,131,132,311,371,431,491, 13*0,
3 133,134,135,136,137,138,317,377,437,497, 14*0,
4 139,140,141,142,143,144,323,383,443,503, 15*0,
5 145,146,147,148,149,150,329,389,449,509, 16*0,
6 151,152,153,154,155,156,335,395,455,515, 17*0,
7 157,158,159,160,161,162,341,401,461,521, 18*0,
8 163,164,165,166,167,168,347,407,467,527, 19*0,
9 169,170,171, 27*0,
A 175,176,177, 28*0/
DATA NELIONOLDC/
1 181,182,183, 0, 0,
2 187,188,189, 0, 0,
3 193,194,195, 0, 0,
4 199,200,201, 0, 0,
5 205,206,207, 0, 0,
6 211,212,213, 0, 0,
7 217,218,219, 0, 0,
8 223,224,225, 0, 0,
9 229,230,231, 0, 0,
A 235,236,237, 0, 0,
1 241,242,243, 0, 0,
2 247,248,249, 0, 0,
3 253,254,255, 0, 0,
4 259,260,261, 0, 0,
5 265,266,267, 0, 0,
6 271,272,273, 0, 0,
7 277,278,279, 0, 0,
8 283,284,285, 0, 0,
9 289,290,291, 0, 0/
DATA NELIONOLDD/
A 295,296,297, 0, 0,
1 301,302,303, 0, 0,
2 307,308,309, 0, 0,
3 313,314,315, 0, 0,
4 319,320,321, 0, 0,
5 325,326,327, 0, 0,
6 331,332,333, 0, 0,
7 337,338,339, 0, 0,
8 343,344,345, 0, 0,
9 349,350,351, 0, 0,
A 355,356,357, 0, 0,
1 361,362,363, 0, 0,
2 367,368,369, 0, 0,
3 373,374,375, 0, 0,
4 379,380,381, 0, 0,
5 385,386,387, 0, 0,
6 391,392,393, 0, 0,
7 397,398,399, 0, 0,
8 403,404,405, 0, 0/
DATA NELIONOLDE/
9 409,410,411, 0, 0,
A 415,416,417, 0, 0,
1 421,422,423, 0, 0,
2 427,428,429, 0, 0,
3 433,434,435, 0, 0,
4 439,440,441, 0, 0,
5 445,446,447, 0, 0,
6 451,452,453, 0, 0,
7 457,458,459, 0, 0,
8 463,464,465, 0, 0,
9 469,470,471, 0, 0,
A 475,476,477, 0, 0,
1 481,482,483, 0, 0,
2 487,488,489, 0, 0,
3 493,494,495, 0, 0,
4 499,500,501, 0, 0,
5 505,506,507, 0, 0,
6 511,512,513, 0, 0,
7 517,518,519, 0, 0/
DATA NELIONOLDF/
8 523,524,525, 0, 0,
9 529,530,531, 0, 0,
A 535,536,537, 0, 0,
1 541,542,543, 0, 0,
2 547,548,549, 0, 0,
3 553,554,555, 0, 0,
4 559,560,561, 0, 0,
5 565,566,567, 0, 0,
6 571,572,573, 0, 0,
7 577,578,579, 0, 0,
8 583,584,585, 0, 0,
9 589,590,591, 0, 0/
c H2 841 240
c HeH 842
c LiH 843 378
c BeH 844 384
c BH 845 390
c CH 846 246
c NH 847 252
c OH 848 258
c HF 849 396
c NaH 850
c MgH 851 300
c AlH 852 306
c SiH 853 312
c PH 854 402
c HS 855 336
c HCl 856 408
c KH 857
c CaH 858 342
c ScH 859 414
c TiH 860 420
c VH 861 426
c CrH 862 432
c MnH 863 438
c FeH 864 444
c CoH 865 558
c NiH 866 564
c CuH 867 570
c C2 868 264
c CN 869 270
c CO 870 276
c CF 871
c SiC 872
c CP 873
c CS 874
c N2 875 282
c NO 876 288
c NF 877
c SiN 878
c PN 879
c NS 880
c LiO 881
c BeO 882 492
c BO 883 498
c O2 884 294
c FO 885
c NaO 886
c MgO 887 318
c AlO 888 324
c SiO 889 330
c PO 890 504
c SO 891 348
c ClO 892 510
c CaO 893 354
c ScO 894 360
c TiO 895 366
c VO 896 372
c CrO 897 516
c MnO 898 522
c FeO 899 528
c CoO 900 576
c NiO 901 582
c CuO 902 588
c GeO 903
c SrO 904
c YO 905
c ZrO 906
c NbO 907
c Si2 908
c SiS 909
c S2 910
c TiS 911
c ZrS 912
c H2+ 913
c HeH+ 914
c LiH+ 915
c CH+ 916 450
c NH+ 917 456
c OH+ 918 462
c HF+ 919
c NeH+ 920
c MgH+ 921 468
c AlH+ 922 474
c SiH+ 923 480
c PH+ 924
c SH+ 925
c HCl+ 926
c CaH+ 927 486
c He2+ 928
c C2+ 929
c CN+ 930
c CO+ 931 594
c N2+ 932
c NO+ 933
c NS+ 934
c O2+ 935
c SiO+ 936
c PO+ 937
c SO+ 938
c S2+ 939
c H2O 940 534
c CO2 941 540
c CH2 942 546
c C2H 943
c C2N 944
c C3 945 552
c O3 946
c NO2 947
c N2O 948
c NH2 949
c HCO 950
c HCN 951
c HNO 952
c SiC2 953
c NaOH 954
c MgOH 955
c AlOH 956
c KOH 957
c CaOH 958
c AlOF 959
c AlOCl 960
c Al2O 961
c SH2 962
c CaF2 963
c CaCl2 964
c COS 965
c SiO2 966
c SO2 967
c TiO2 968
c VO2 969
c NH3 970
c CH3 971
c C2H2 972
c C3H 973
c C2N2 974
c CH4 975
c H- 976
c Li- 977
c C- 978
c O- 979
c F- 980
c Na- 981
c Al- 982
c Si- 983
c P- 984
c S- 985
c Cl- 986
c K- 987
c Sc- 988
c Ti- 989
c V- 990
c Cr- 991
c Fe- 992
c Co- 993
c Ni- 994
c Cu- 995
c C2- 996
c CH- 997
c CN- 998
c CO- 999
c N2- 1000
c NO- 1001
c OH- 1002
c O2- 1003
c S2- 1004
c SH- 1005
C
DATA NELIONOLDG/
1 240, 0,378,384,390,246,252,258,396, 0,
2 300,306,312,402,336,408, 0,342,414,420,
3 426,432,438,444,558,564,570,264,270,276,
4 0, 0, 0, 0,282,288, 0, 0, 0, 0,
5 0,492,498,294, 0, 0,318,324,330,504,
6 348,510,354,360,366,372,516,522,528,576,
7 582,588, 0, 0, 0, 0, 0, 0, 0, 0,
8 0, 0, 0, 0, 0,450,456,462, 0, 0,
9 468,474,480, 0, 0, 0,486, 0, 0, 0,
A 594, 0, 0, 0, 0, 0, 0, 0, 0,534,
1 540,546, 0, 0,552, 0, 0, 0, 0, 0,
2 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
3 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
4 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
5 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
6 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
7 0, 0, 0, 0, 0/
DATA MOLCODES/
1 8410, 8460, 8461, 8470, 8471, 8480, 8481, 8482, 8510, 8511,
2 8512, 8530, 8531, 8532, 8680, 8681, 8682, 8690, 8691, 8692,
3 8693, 8700, 8701, 8702, 8703, 8704, 8705, 8890, 8891, 8892, 8896/
C
C DIATOMICS
C H2
ISOX(01)=-0
C 12CH
ISOX(02)=-005
C 13CH
ISOX(03)=-1955
C 14NH
ISOX(04)=-002
C 15NH
ISOX(05)=-2444
C 16OH
ISOX(06)=-001
C 17OH
ISOX(07)=-3398
C 18OH
ISOX(08)=-2690
C 24MgH
ISOX(09)=-105
C 25MgH
ISOX(10)=-996
C 26MgH
ISOX(11)=-947
C 28SiH
ISOX(12)=-035
C 29SiH
ISOX(13)=-1331
C 30SiH
ISOX(14)=-1516
C 12C12C
ISOX(15)=-005-005
C 12C13C
ISOX(16)=-005-1955
C 13C13C
ISOX(17)=-1955-1955
C 12C14N
ISOX(18)=-005-002
C 13C14N
ISOX(19)=-1955-002
C 12C15N
ISOX(20)=-005-2444
C 13C15N
ISOX(21)=-1955-2444
C 12C16O
ISOX(22)=-005-001
C 13C16O
ISOX(23)=-1955-001
C 12C17O
ISOX(24)=-005-3398
C 13C17O
ISOX(25)=-1955-3398
C 12C18O
ISOX(26)=-005-2690
C 13C18O
ISOX(27)=-1955-2690
C 28Si16O
ISOX(28)=-001-035
C 29SI16O
ISOX(29)=-001-1331
C 30SI16O
ISOX(30)=-001-1516
C 28Si18O
ISOX(31)=-2690-035
RATIOLOG=LOG(1.D0+1.D0/2000000.D0)
RATIOLG=LOG(1.D0+1.D0/500000.D0)
WLBEG=8.97666
WLEND=10000.
IXWLBEG=DLOG(WLBEG)/RATIOLG
IF(DEXP(IXWLBEG*RATIOLG).LT.WLBEG)IXWLBEG=IXWLBEG+1
IWLSTART=DLOG(WLBEG)/RATIOLOG+.5
IWLSTOP=DLOG(WLEND)/RATIOLOG+.5
NLINES=0
OPEN(UNIT=11,TYPE='OLD',FORM='UNFORMATTED',
1RECORDTYPE='FIXED',BLOCKSIZE=8000,RECL=4)
OPEN(UNIT=12,TYPE='NEW',FORM='UNFORMATTED',
1RECORDTYPE='FIXED',BLOCKSIZE=32000,RECL=8000)
MOLCODEOLD=0
DO 5 LINE=1,50000000
READ(11,END=11)IIIIIII
IF(IWL.LT.IWLSTART)GO TO 5
IF(IWL.GT.IWLSTOP)GO TO 5
MOLCODE=ABS(IELION)
KGFLOG=IGFLOG
IGS=1
IF(MOLCODE.EQ.MOLCODEOLD)GO TO 8
MOLCODEOLD=MOLCODE
DO 7 IMOL=1,31
IF(MOLCODE.EQ.MOLCODES(IMOL))GO TO 8
7 CONTINUE
PRINT 9,N,IIIIIII
9 FORMAT(9I12)
CALL ABORT
8 IGFLOG=MAX(KGFLOG+ISOX(IMOL),1)
NELION=ABS(IELION/10)
NELIONNEW=ABS(IELION)/10
IELION=NELIONOLD(NELIONNEW)
WLVAC=EXP(IWL*RATIOLOG)
IXWL=DLOG(WLVAC)/RATIOLG+.5D0
IWL=IXWL-IXWLBEG+1
CALL PACK(IIIIIII)
NLINES=NLINES+1
5 CONTINUE
11 PRINT 1,NLINES
1 FORMAT(I10,' LINES FROM DIATOMICS')
CALL PACK(0)
CALL EXIT
END
SUBROUTINE PACK(IIIIIII)
INTEGER*4 PACK8000,IIIIIII(4)
COMMON /PACK8000/PACK8000(4,2000)
DATA IREC/0/
IF(IIIIIII(1).EQ.0)GO TO 11
IREC=IREC+1
PACK8000(1,IREC)=IIIIIII(1)
PACK8000(2,IREC)=IIIIIII(2)
PACK8000(3,IREC)=IIIIIII(3)
PACK8000(4,IREC)=IIIIIII(4)
IF(IREC.EQ.2000)THEN
WRITE(12)PACK8000
IREC=0
ENDIF
RETURN
11 WRITE(12)PACK8000
IREC=0
RETURN
END
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