Gaussian 09 GINC-KIMIK2035 CBGUSER 000256495 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.17669999999987 0 1 AuxInfo=1/0/N:16,17,11,19,12,13,7,18,9,10,5,6,15,8,14,4,3,2,1/E:(1,2)(5,6)(9,10)(11,12)/CRV:13.2,15.3,17.1,18.1/rA:48OO1N1CCCCCCCCCCC3C2CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s6;s7;s9;s10;s1s2s8;s3s8;s12;s13;s1;s18;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13339.inp" -scrdir="/scratch/" chk=000256495.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256495 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 16 16 16 17 17 17 18 18 18 19 19 19 14 18 14 15 5 6 7 8 9 20 21 10 22 23 11 24 25 14 15 26 12 27 28 13 29 30 31 32 33 16 34 35 17 36 37 38 39 40 41 42 43 19 44 45 46 47 48 1.3756 1.4649 1.2045 1.1552 1.5485 1.5475 1.5541 1.5815 1.5332 1.1106 1.1078 1.5344 1.1068 1.112 1.5257 1.1079 1.1114 1.5234 1.4552 1.1381 1.5356 1.1113 1.1081 1.5358 1.1085 1.1069 1.0964 1.0967 1.099 1.527 1.1077 1.1071 1.5269 1.1076 1.1081 1.097 1.0951 1.096 1.096 1.0961 1.0957 1.5137 1.1048 1.1055 1.1009 1.0971 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 14 5 5 5 6 6 7 4 4 4 9 9 20 4 4 4 10 10 22 4 4 4 11 11 24 4 4 4 14 14 15 5 5 5 12 12 27 6 6 6 13 13 29 7 7 7 31 31 32 9 9 9 16 16 34 10 10 10 17 17 36 1 1 2 12 12 12 38 38 39 13 13 13 41 41 42 1 1 1 19 19 44 18 18 18 46 46 47 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 6 7 8 7 8 8 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 14 15 26 15 26 26 12 27 28 27 28 28 13 29 30 29 30 30 31 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 2 8 8 38 39 40 39 40 40 41 42 43 42 43 43 19 44 45 44 45 45 46 47 48 47 48 48 118.0304 110.6364 107.6251 111.5748 111.7893 108.1877 106.9997 114.9262 108.0343 110.1051 109.113 108.8974 105.3235 113.8325 109.9142 109.0585 109.4219 108.5047 105.7865 114.5828 109.0425 109.1169 109.2948 108.7855 105.6392 111.4874 113.9006 106.2544 109.3782 107.8332 107.7026 111.3748 109.817 110.4394 109.2879 109.6916 106.0859 111.1523 109.9123 110.3938 109.6557 109.6313 105.9624 112.0795 110.8315 111.5789 107.328 107.7196 107.059 111.4111 109.835 110.0752 109.6033 109.7038 106.0705 111.6126 109.9863 109.9149 109.7322 109.6731 105.7543 122.5433 107.5714 129.8758 111.4692 111.3039 111.6728 107.4565 107.1465 107.5606 111.6412 111.1122 111.7237 107.3115 107.4399 107.3772 109.9532 108.4293 100.6604 112.6908 113.3979 110.9535 111.2063 111.7876 111.3536 107.4078 107.2027 107.6554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A89 A90 3 3 15 15 8 8 9 9 -1 -2 181.5236 estimate D2E/DX2|estimate D2E/DX2 179.3147 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 18 18 14 14 14 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 15 15 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 1 1 1 44 44 44 45 45 45 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 14 14 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 2 8 19 44 45 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 14 15 26 14 15 26 14 15 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 1 2 1 2 1 2 16 34 35 16 34 35 16 34 35 17 36 37 17 36 37 17 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 46 47 48 46 47 48 46 47 48 2.2158 -178.8007 76.6675 -46.9436 -163.4493 -63.513 58.5622 173.0901 174.0869 -63.8379 50.69 56.9895 179.0647 -66.4074 -65.1531 171.7083 56.1587 54.7801 -68.3584 176.0919 172.3453 49.2068 -66.3428 175.5256 52.6853 -62.2419 53.8404 -68.9999 176.073 -64.4357 172.724 57.7969 44.5576 -79.8086 161.7898 166.4843 42.1181 -76.2835 -72.9177 162.716 44.3145 166.4651 -72.3312 44.323 44.9749 166.1786 -77.1672 -69.4971 51.7066 168.3608 175.7303 54.1458 -62.3877 -60.8629 177.5525 61.019 54.1108 -67.4737 175.9927 -64.3995 175.7171 56.5066 58.3045 -61.5789 179.2106 173.188 53.3046 -65.9059 91.1522 -89.9644 -141.9763 36.907 -25.1198 153.7636 178.4577 56.8199 -59.6124 56.9456 -64.6922 178.8755 -58.9692 179.393 62.9608 179.4682 57.4277 -58.6158 -58.7976 179.1618 63.1184 57.1436 -64.897 179.0596 -59.8745 -179.832 59.9397 61.8978 -58.0598 -178.2881 177.9809 58.0233 -62.205 60.1233 179.8828 -60.2188 -177.6899 -57.9304 61.968 -61.932 57.8275 177.7258 -67.8008 52.2441 172.7066 53.2859 173.3308 -66.2067 -179.6104 -59.5655 60.897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 266 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 73639 LenC2= 13520 LenP2D= 42480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.34D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00132 0.00196 0.00271 0.00292 0.00299 0.00365 0.00408 0.00411 0.00474 0.00567 0.00616 0.00708 0.00917 0.02034 0.02960 0.03254 0.03317 0.03486 0.03509 0.03582 0.03625 0.04246 0.04562 0.04619 0.04692 0.04780 0.04795 0.04810 0.04825 0.04834 0.05112 0.05225 0.05343 0.05410 0.05482 0.05493 0.05545 0.05574 0.05581 0.05634 0.05664 0.05847 0.06439 0.07070 0.07577 0.08222 0.08236 0.08349 0.08388 0.08776 0.09031 0.09240 0.09416 0.10381 0.11659 0.11962 0.12113 0.12193 0.12250 0.12544 0.12784 0.12944 0.13798 0.15099 0.15637 0.15909 0.15964 0.15978 0.16000 0.16000 0.16001 0.16005 0.16012 0.16031 0.16051 0.16102 0.17163 0.19019 0.21262 0.21891 0.21932 0.22000 0.22097 0.22412 0.23369 0.24051 0.24516 0.24878 0.25341 0.25564 0.27592 0.28783 0.28911 0.28993 0.29046 0.29487 0.29682 0.29712 0.29911 0.30314 0.30883 0.31361 0.31743 0.32330 0.32497 0.32596 0.32715 0.32795 0.32812 0.32836 0.32861 0.32866 0.32903 0.32922 0.32971 0.33016 0.33111 0.33141 0.33449 0.33629 0.33909 0.34010 0.34033 0.34045 0.34072 0.34115 0.34126 0.34149 0.34195 0.34213 0.34335 0.35478 0.37552 0.38232 0.50177 0.90188 1.28118 RFO step: Lambda=-1.09169751D-08. 1 2 0.00103812 0.00000063 0.00000052 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.63610 2.83626 2.36070 2.25405 2.95513 2.95404 2.96319 3.02421 2.92080 2.09665 2.09427 2.92081 2.09743 2.09165 2.91752 2.09222 2.09462 2.90659 2.78794 2.09034 2.92392 2.08913 2.09511 2.92397 2.09430 2.09507 2.08792 2.08929 2.08754 2.91715 2.09584 2.09777 2.91686 2.09632 2.09532 2.08985 2.08949 2.09108 2.09100 2.08885 2.09112 2.89245 2.08621 2.08111 2.08411 2.08582 2.08949 2.03272 1.95314 1.86261 1.96349 1.94419 1.85777 1.88275 2.07365 1.86147 1.89522 1.89140 1.88493 1.84450 2.02745 1.90192 1.89725 1.89054 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0.00024 0.00019 0.00021 0.00025 0.00019 0.00022 0.00030 0.00025 0.00027 0.00041 0.00039 0.00039 0.00036 0.00034 0.00034 0.00035 0.00034 0.00034 -0.00013 -0.00016 -0.00012 -0.00009 -0.00012 -0.00009 -0.00013 -0.00016 -0.00012 0.00025 0.00025 0.00017 0.00028 0.00027 0.00020 0.00031 0.00030 0.00023 -0.00033 -0.00030 -0.00034 -0.00027 -0.00024 -0.00028 -0.00032 -0.00029 -0.00033 0.00048 0.00049 0.00050 0.00051 0.00052 0.00053 0.00049 0.00050 0.00051 -0.00007 -0.00005 -0.00008 -0.00003 -0.00002 -0.00005 -0.00005 -0.00004 -0.00007 0.00068 0.00060 0.00071 0.00063 0.00068 0.00060 0.00005 0.00004 0.00006 0.00001 0.00000 0.00002 0.00004 0.00004 0.00005 0.00017 0.00018 0.00019 0.00016 0.00017 0.00017 0.00015 0.00016 0.00017 0.00003 0.00004 0.00004 0.00004 0.00005 0.00005 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00028 -0.00033 -0.00030 -0.00023 -0.00028 -0.00025 -0.00026 -0.00032 -0.00028 -0.00003 -0.00001 -0.00001 0.00003 0.00000 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0.00003 0.00002 0.00004 0.00000 -0.00002 -0.00001 -0.00005 0.00011 -0.00006 -0.00005 0.00006 0.00006 0.00003 0.00009 0.00009 0.00063 0.00061 0.00061 0.00027 0.00020 0.00024 0.00025 0.00018 0.00022 0.00032 0.00026 0.00030 0.00078 0.00078 0.00078 0.00076 0.00076 0.00075 0.00074 0.00075 0.00074 -0.00034 -0.00033 -0.00029 -0.00035 -0.00035 -0.00030 -0.00038 -0.00038 -0.00034 0.00013 0.00016 0.00009 0.00018 0.00021 0.00013 0.00021 0.00024 0.00016 0.00003 0.00008 0.00002 0.00009 0.00013 0.00007 0.00004 0.00008 0.00002 0.00090 0.00091 0.00092 0.00090 0.00092 0.00093 0.00088 0.00089 0.00091 -0.00046 -0.00045 -0.00047 -0.00044 -0.00042 -0.00045 -0.00048 -0.00046 -0.00049 0.00046 0.00046 0.00046 0.00045 0.00046 0.00046 0.00022 0.00023 0.00023 0.00014 0.00015 0.00015 0.00019 0.00020 0.00021 0.00023 0.00025 0.00026 0.00020 0.00022 0.00022 0.00020 0.00022 0.00022 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00004 -0.00002 -0.00001 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00017 -0.00029 -0.00017 -0.00016 -0.00028 -0.00016 -0.00015 -0.00027 -0.00015 2.63607 2.83625 2.36069 2.25409 2.95513 2.95404 2.96320 3.02425 2.92084 2.09665 2.09426 2.92080 2.09744 2.09165 2.91750 2.09223 2.09462 2.90668 2.78790 2.09035 2.92389 2.08913 2.09513 2.92396 2.09430 2.09507 2.08792 2.08929 2.08754 2.91715 2.09584 2.09777 2.91685 2.09633 2.09532 2.08986 2.08950 2.09108 2.09101 2.08886 2.09113 2.89246 2.08621 2.08110 2.08413 2.08582 2.08947 2.03277 1.95316 1.86256 1.96349 1.94422 1.85781 1.88271 2.07366 1.86145 1.89521 1.89135 1.88495 1.84455 2.02747 1.90193 1.89727 1.89053 1.89256 1.84566 2.05043 1.86560 1.89577 1.89969 1.89876 1.84261 1.97411 1.99126 1.86015 1.91010 1.86405 1.85510 1.94597 1.92220 1.93552 1.89503 1.89893 1.86386 1.95273 1.92615 1.92740 1.89829 1.89684 1.85969 1.95507 1.91740 1.95764 1.87318 1.89198 1.86442 1.96640 1.90281 1.90957 1.91136 1.91301 1.85748 1.97011 1.90580 1.90530 1.91174 1.91366 1.85356 2.16252 1.91276 2.20791 1.93464 1.94690 1.93769 1.88302 1.87670 1.88217 1.93851 1.94501 1.93815 1.88036 1.87806 1.88092 1.93590 1.88886 1.80242 1.94575 1.95923 1.92556 1.93670 1.93796 1.91033 1.90544 1.88509 1.88689 3.19134 3.12213 0.01994 -3.11991 1.48943 -0.65018 -2.69156 -1.02004 1.12105 3.10152 3.13218 -1.00992 0.97055 1.07070 -3.07139 -1.09092 -1.10238 3.04050 1.03689 0.98114 -1.15917 3.12041 3.02913 0.88882 -1.11478 3.09222 0.95284 -1.02772 0.95563 -1.18376 3.11887 -1.07722 3.06658 1.08602 0.93778 -1.26059 2.98090 3.08299 0.88461 -1.15708 -1.11178 2.97303 0.93133 3.04808 -1.13021 0.92912 0.92194 3.02684 -1.19702 -1.06846 1.03644 3.09577 3.09871 0.98245 -1.06920 -1.03819 3.12873 1.07709 0.95697 -1.15929 3.07224 -0.98321 -3.06333 1.14907 1.13864 -0.94149 -3.01227 3.13825 1.05812 -1.01267 1.80129 -1.33850 -2.24078 0.90261 -0.23953 2.90387 3.12831 1.00260 -1.02226 1.00756 -1.11814 3.14018 -1.01479 -3.14050 1.11783 3.12225 0.99143 -1.02803 -1.02866 3.12372 1.10425 0.98939 -1.14142 3.12229 -1.04107 -3.13983 1.04360 1.07979 -1.01897 -3.11872 3.11143 1.01268 -1.08708 1.04181 3.13854 -1.04744 -3.11391 -1.01717 1.08003 -1.08640 1.01033 3.10753 -1.15064 0.97193 3.05375 0.95562 3.07818 -1.12319 3.12614 -1.03448 1.04734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000005 0.004407 0.001038 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.317191e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 16 16 16 17 17 17 18 18 18 19 19 19 14 18 14 15 5 6 7 8 9 20 21 10 22 23 11 24 25 14 15 26 12 27 28 13 29 30 31 32 33 16 34 35 17 36 37 38 39 40 41 42 43 19 44 45 46 47 48 1.395 1.5009 1.2492 1.1928 1.5638 1.5632 1.5681 1.6003 1.5456 1.1095 1.1082 1.5456 1.1099 1.1069 1.5439 1.1072 1.1084 1.5381 1.4753 1.1062 1.5473 1.1055 1.1087 1.5473 1.1083 1.1087 1.1049 1.1056 1.1047 1.5437 1.1091 1.1101 1.5435 1.1093 1.1088 1.1059 1.1057 1.1066 1.1065 1.1054 1.1066 1.5306 1.104 1.1013 1.1029 1.1038 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 14 5 5 5 6 6 7 4 4 4 9 9 20 4 4 4 10 10 22 4 4 4 11 11 24 4 4 4 14 14 15 5 5 5 12 12 27 6 6 6 13 13 29 7 7 7 31 31 32 9 9 9 16 16 34 10 10 10 17 17 36 1 1 2 12 12 12 38 38 39 13 13 13 41 41 42 1 1 1 19 19 44 18 18 18 46 46 47 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 6 7 8 7 8 8 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 14 15 26 15 26 26 12 27 28 27 28 28 13 29 30 29 30 30 31 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 2 8 8 38 39 40 39 40 40 41 42 43 42 43 43 19 44 45 44 45 45 46 47 48 47 48 48 116.4661 111.9068 106.7194 112.4998 111.3938 106.4425 107.8735 118.8116 106.6541 108.5882 108.369 107.9984 105.6822 116.1646 108.9721 108.7047 108.3201 108.4367 105.7489 117.4782 106.8904 108.6215 108.8466 108.7895 105.5758 113.1088 114.09 106.5768 109.442 106.8052 106.2872 111.4958 110.13 110.8992 108.5773 108.7988 106.7951 111.8844 110.3616 110.4307 108.7637 108.6799 106.5532 112.0168 109.8599 112.1617 107.326 108.4052 106.8235 112.6647 109.0234 109.4091 109.5135 109.6086 106.4265 112.8783 109.1957 109.1647 109.5353 109.6446 106.2012 123.9017 109.5959 126.5024 110.8447 111.5495 111.0201 107.891 107.5269 107.8414 111.0679 111.4401 111.0478 107.737 107.6049 107.7695 110.9235 108.222 103.27 111.4812 112.2552 110.3278 110.9655 111.0395 109.4474 109.177 108.0105 108.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A89 3 15 8 9 -1 182.8471 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 18 18 14 14 14 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 15 15 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 1 1 1 44 44 44 45 45 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 14 14 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 2 8 19 44 45 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 14 15 26 14 15 26 14 15 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 1 2 1 2 1 2 16 34 35 16 34 35 16 34 35 17 36 37 17 36 37 17 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 46 47 48 46 47 48 46 47 1.1368 -178.7631 85.3017 -37.2876 -154.2499 -58.4594 64.2201 177.69 179.4462 -57.8743 55.5956 61.3281 -175.9923 -62.5224 -63.2063 174.1627 59.3652 56.1716 -66.4594 178.743 173.5139 50.8828 -63.9147 177.1906 54.6126 -58.8677 54.7735 -67.8044 178.7153 -61.6981 175.7239 62.2437 53.7233 -72.2357 170.7879 176.6317 50.6728 -66.3037 -63.7125 170.3285 53.3521 174.6402 -64.7606 53.2338 52.8183 173.4175 -68.5882 -61.2201 59.3791 177.3734 177.4918 56.2381 -61.3133 -59.5358 179.2105 61.6591 54.7798 -66.4739 175.9747 -56.3071 -175.4905 65.8635 65.2645 -53.9189 -172.5649 179.8358 60.6524 -57.9936 103.18 -76.7166 -128.4134 51.6899 -13.7501 166.3532 179.2261 57.4318 -58.5844 57.721 -64.0733 179.9106 -58.1545 -179.9488 64.035 178.8782 56.7906 -58.9165 -58.9492 178.9631 63.256 56.6763 -65.4114 178.8815 -59.6487 -179.8999 59.7925 61.8677 -58.3835 -178.6911 178.2742 58.0231 -62.2845 59.6928 179.8266 -60.012 -178.4106 -58.2768 61.8846 -62.2427 57.8912 178.0525 -65.9169 55.7037 174.9764 54.7619 176.3825 -64.3448 179.1233 -59.2561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:16,17,11,19,12,13,7,18,9,10,5,6,15,8,14,4,3,2,1/E:(1,2)(5,6)(9,10)(11,12)/CRV:13.2,15.3,17.1,18.1/rA:48OO1N1CCCCCCCCCCC3C2CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s6;s7;s9;s10;s1s2s8;s3s8;s12;s13;s1;s18;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264045 0.000000 4.554433 3.659308 0.000000 3.209924 3.359156 3.563199 0.000000 3.782405 3.191851 4.121582 1.548522 0.000000 4.578921 4.635778 3.521096 1.547462 2.545905 0.000000 3.087323 4.081794 4.924470 1.554080 2.504081 2.568104 0.000000 2.340633 2.474796 2.610166 1.581520 2.588476 2.534488 2.520622 0.000000 4.580375 3.228002 3.563709 2.598059 1.533217 3.121281 3.915015 3.094462 0.000000 5.707321 5.848204 4.973830 2.582227 3.118056 1.534408 3.040977 3.935627 3.839890 0.000000 3.547427 5.027854 5.310011 2.591497 3.905012 3.045061 1.525740 3.070860 5.177245 3.520959 0.000000 5.764552 4.233335 4.937451 3.931825 2.534755 4.395212 5.031536 4.580049 1.535588 4.727188 6.420601 0.000000 7.040668 7.086001 5.492617 3.932417 4.471449 2.532534 4.491946 5.062584 4.853478 1.535784 4.686024 5.644564 0.000000 1.375633 1.204511 3.438460 2.566538 2.917630 3.886027 3.115904 1.523433 3.377834 5.138904 3.885133 4.628311 6.403348 0.000000 3.507806 2.903400 1.155246 2.546297 3.267430 2.841472 3.827217 1.455191 3.087668 4.353624 4.273797 4.586254 5.146525 2.430960 0.000000 6.786881 4.932519 5.147357 5.119098 3.892305 5.393376 6.382132 5.493541 2.530210 5.826857 7.691479 1.527048 6.490072 5.525710 5.124549 0.000000 8.220854 8.328685 6.989930 5.114161 5.450597 3.893293 5.408289 6.409367 5.919329 2.533244 5.608050 6.436283 1.526856 7.663263 6.613056 7.316194 0.000000 1.464905 2.726541 5.728599 4.509636 4.763351 5.960467 4.253416 3.729198 5.493350 7.008403 4.771121 6.448728 8.400841 2.435638 4.769173 7.424386 9.518149 0.000000 2.439401 3.149540 6.521969 4.707325 4.558529 6.249165 4.308986 4.384899 5.397503 7.052773 5.146541 6.050545 8.540115 3.099694 5.520253 7.141274 9.492613 1.513708 0.000000 4.675901 4.263963 5.013428 2.167080 1.110611 2.749484 2.740989 3.536144 2.167791 2.721708 4.141487 2.656598 4.074131 3.965652 4.215950 4.116781 4.789752 5.613989 5.224302 0.000000 3.320031 2.755544 4.708053 2.191944 1.107838 3.506419 2.661425 2.885325 2.162938 4.073163 4.140198 2.846795 5.500878 2.634478 3.777229 4.224782 6.407103 4.025447 3.587925 1.763820 0.000000 4.680056 5.064509 3.525756 2.187749 3.502728 1.106753 2.883421 2.672919 4.072587 2.169952 2.782684 5.432745 2.778502 4.162540 2.907255 6.352352 4.189428 6.130416 6.634636 3.792455 4.351347 0.000000 5.059457 4.641240 2.915743 2.180587 2.746241 1.111998 3.521473 2.806259 2.722137 2.161949 4.090341 3.977826 2.711770 4.111920 2.554988 4.714258 4.145200 6.408454 6.731332 3.050044 3.792356 1.769486 0.000000 4.058568 4.872753 5.728355 2.183149 2.662048 2.877989 1.107905 3.490146 4.150439 2.767372 2.161581 5.011689 4.247997 4.045831 4.688568 6.453922 4.885444 5.076576 4.851190 2.430944 2.855732 3.371496 3.845622 0.000000 2.392944 3.619552 5.288724 2.186726 2.744946 3.520045 1.111426 2.713656 4.151458 4.082189 2.157614 5.171935 5.565358 2.721485 4.141853 6.536239 6.456329 3.321751 3.242761 3.135805 2.434732 3.852913 4.347926 1.768223 0.000000 2.356343 3.288891 3.137242 2.191824 3.514977 2.876193 2.573359 1.138102 4.189854 4.222107 2.513724 5.676271 5.264929 2.162887 2.102392 6.613997 6.604723 3.806273 4.679874 4.328376 3.771518 2.586291 3.367147 3.645123 2.813506 0.000000 4.147548 2.404837 3.082198 2.956470 2.177388 3.682503 4.277089 2.863132 1.111301 4.683578 5.453741 2.172645 5.693386 2.825899 2.672806 2.747156 6.874440 4.955211 5.021509 3.081283 2.445568 4.454969 3.249676 4.738120 4.327410 3.998259 0.000000 5.156300 3.938242 3.118284 2.753753 2.182933 2.698217 4.225863 3.246625 1.108086 3.438404 5.284348 2.175452 4.163619 3.931562 2.884554 2.768327 5.322654 6.234121 6.308343 2.628913 3.082573 3.597527 1.967576 4.468090 4.697924 4.245305 1.773482 0.000000 5.917414 5.793859 5.337721 2.792688 2.732742 2.177543 3.304062 4.280292 3.399774 1.108479 4.158134 3.977378 2.175457 5.260524 4.717863 5.145944 2.770440 7.096650 6.929348 2.024194 3.662327 3.089908 2.546706 2.816824 4.187886 4.787819 4.395312 3.145287 0.000000 5.675578 6.204281 5.695882 2.863172 3.562819 2.182487 2.715049 4.242652 4.594413 1.106872 2.954180 5.474430 2.173942 5.367724 4.937392 6.704514 2.756302 6.934006 6.935203 3.104158 4.325119 2.520328 3.088342 2.248023 3.775647 4.318967 5.391160 4.369729 1.768820 0.000000 4.516509 5.777571 5.429564 2.909935 4.268102 2.773337 2.188080 3.569885 5.435706 2.995541 1.096436 6.672418 3.909627 4.660223 4.523574 7.893973 4.787101 5.810360 6.190774 4.349019 4.735800 2.320243 3.839694 2.513481 3.087589 3.030604 5.840031 5.336810 3.833217 2.352662 0.000000 3.957624 5.703110 6.356080 3.535779 4.676401 4.075497 2.172690 4.013583 6.056381 4.330127 1.096651 7.202041 5.485878 4.576799 5.294751 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4.261481 5.881810 6.718786 5.576091 2.834382 6.494879 8.065290 2.195665 7.273242 5.651667 4.991974 1.105901 8.215028 7.657636 7.916801 4.747632 4.414529 6.795663 5.226124 6.885514 6.726586 6.648979 2.593412 3.153587 5.879977 7.334276 8.331310 8.895260 8.249064 2.543120 3.107599 7.996432 6.702730 0.000000 8.130251 6.054982 6.380166 6.164513 4.755807 6.559045 7.254426 6.692069 3.537693 6.785940 8.708813 2.204417 7.552811 6.794759 6.350806 1.105708 8.194969 8.720399 8.702271 4.849503 4.902041 7.596962 6.028195 7.152194 7.270197 7.768632 3.801527 3.809772 5.936889 7.555489 8.956387 9.416990 9.086595 2.531201 2.530905 8.444762 7.040666 1.787992 0.000000 7.764490 5.906388 5.220954 5.406915 4.273536 5.436029 6.712244 5.920126 2.838477 5.695190 8.023242 2.198378 6.222444 6.391386 5.351972 1.106551 6.968465 8.620053 8.824392 4.435652 4.786617 6.417158 4.714072 6.671850 6.970571 6.917658 3.148213 2.605100 4.967748 6.621853 8.084333 8.854655 8.387490 3.108010 2.550760 7.065243 5.556440 1.784527 1.787954 0.000000 8.734768 8.476367 7.386716 5.379949 5.447306 4.281084 5.747155 6.750936 5.717798 2.842336 6.229848 6.215609 2.198814 7.983215 6.976738 6.964259 1.106511 10.032746 10.013994 4.729075 6.428036 4.790996 4.451035 5.085742 6.699453 6.998741 6.659724 5.014438 2.616848 3.141463 5.574572 6.695883 7.123235 7.054774 5.532986 3.108662 2.550911 7.776988 7.542352 6.423320 0.000000 9.327644 9.336716 7.670766 6.139545 6.567077 4.760039 6.529461 7.285813 6.812468 3.538703 6.648261 7.554007 2.202648 8.682018 7.382568 8.205130 1.105372 10.729422 10.890729 6.040188 7.601933 4.899353 4.871876 6.049333 7.589097 7.314035 7.605196 5.984363 3.815039 3.802332 5.766674 7.156641 7.426386 8.441474 7.022920 2.529022 2.528018 8.896448 8.893916 7.557297 1.786463 0.000000 8.457178 8.683167 7.707750 5.392491 5.882543 4.270674 5.388748 6.703563 6.510033 2.844548 5.445570 7.257858 2.198608 7.969216 7.153471 8.206712 1.106575 9.779600 9.762068 5.230044 6.792596 4.424853 4.768788 4.755765 6.415206 6.681634 7.367033 5.920223 3.174434 2.598545 4.630288 5.759395 6.361812 7.975607 6.668868 2.546928 3.109016 8.923946 8.876981 7.774298 1.785928 1.786884 0.000000 2.123125 2.460133 5.522934 5.113204 5.360158 6.487384 5.137829 4.056334 5.944533 7.737623 5.580471 6.745894 9.036126 2.581732 4.736615 7.656364 10.306629 1.103974 2.190691 6.267676 4.633165 6.587183 6.755937 6.059824 4.353963 4.296772 5.319291 6.777400 7.907269 7.801336 6.497928 6.009940 4.937388 6.206459 7.499226 9.086455 9.194422 7.200153 8.364562 8.345256 10.475150 11.212226 10.380798 0.000000 2.055302 3.765370 6.249255 5.445962 6.095527 6.697402 5.080602 4.426718 6.965784 7.891995 5.026701 7.944642 9.141011 3.280529 5.354682 9.002757 10.376421 1.101273 2.198275 6.890937 5.490340 6.544385 7.171193 6.051646 4.360399 4.222105 6.482270 7.680065 8.257697 7.753837 5.957808 5.267116 4.203427 7.501982 8.565054 9.014401 9.466791 8.653755 9.772981 9.594466 10.694932 11.261101 10.294791 1.810045 0.000000 2.811639 2.885724 6.488697 4.603157 4.494661 6.154071 4.137866 4.349782 5.474146 7.002584 4.911005 5.965302 8.492526 3.057014 5.464193 7.195170 9.495387 2.183370 1.102862 5.056665 3.516835 6.495953 6.663920 4.716309 3.066369 4.759684 5.279153 6.438909 6.964394 6.860813 5.962673 5.040225 4.717731 5.262268 6.428632 8.735133 8.824780 7.064243 7.732790 7.977592 9.506176 10.522318 9.424653 2.514292 3.112067 0.000000 2.732191 4.025808 7.083231 4.906461 5.286492 6.313014 3.992931 4.649605 6.513881 7.104345 4.206381 7.239504 8.538371 3.628533 5.968964 8.565974 9.502122 2.184986 1.103767 5.741811 4.525562 6.395005 7.027199 4.628760 2.996673 4.648663 6.403156 7.326688 7.289618 6.735710 5.307056 4.060476 3.889946 6.691436 7.585342 8.597934 9.045203 8.500036 9.190838 9.225913 9.677173 10.507064 9.259793 3.108579 2.553588 1.798428 0.000000 3.448561 4.161231 7.639803 6.077408 6.196515 7.572986 5.470103 5.570994 7.163077 8.491427 5.857115 7.708672 9.942357 4.206466 6.657615 8.872925 10.975295 2.166183 1.105709 6.780942 5.269269 7.729483 8.119303 6.128116 4.422792 5.728232 6.856228 8.097399 8.575246 8.260061 6.943370 5.823228 5.436463 6.983934 8.209821 10.054240 10.323907 8.641924 9.407422 9.666284 11.078120 11.982998 10.827568 2.553208 2.535134 1.786891 1.788722 0.000000 0.3894980 0.2350125 0.1843472 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 240 240 240 240 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 73639 LenC2= 13394 LenP2D= 41830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.44D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 239 240 240 240 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -830.620660202083 -830.654092433012 -0.033432230929 -830.955858087475 -0.301765654463 -829.830394423792 1.125463663683 -831.033565490805 -1.203171067013 -831.148404682679 -0.114839191874 -831.150351515896 -0.001946833217 -831.150537263567 -0.000185747671 -831.150627167764 -0.000089904197 -831.150633390728 -0.000006222965 -831.151042013171 -0.000408622443 -831.151042982553 -0.000000969382 -831.151042598736 0.000000383817 -831.151043081552 -0.000000482815 -831.151043090323 -0.000000008771 -831.151043091430 -0.000000001107 -831.151043091852 -0.000000000422 -831.151043091905 -0.000000000054 -831.151043092 18 8.276096436079e+02 -5.086905383595e+03 1.851504255314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604260. IVT= 206134 IEndB= 206134 NGot= 939524096 MDV= 462638837 LenX= 462638837 LenY= 462576892 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.97840642e-01 1.49463444e+00 1.33961657e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001978098 0.018898686 -0.007052503 -0.003492695 -0.067781711 0.013191159 0.033426600 -0.049274167 -0.059788115 -0.002343688 0.002185069 0.006047579 0.001302626 -0.001000547 0.000891662 0.001158674 -0.002748180 -0.001377722 -0.003057689 0.000484983 0.005990541 -0.003046494 0.012650793 -0.007585175 -0.001776983 -0.003790024 0.000028860 -0.000129487 -0.000820965 -0.001459087 -0.001015195 0.005174749 -0.000394574 -0.000595206 0.000074368 -0.000210830 0.000352386 -0.000649828 -0.000569746 0.002321080 0.053650830 -0.017465255 -0.028841131 0.043575768 0.049949999 0.001059172 -0.004810538 0.002081913 0.005817993 0.001431528 -0.001519521 -0.008719827 0.004605646 -0.004169248 0.000658541 -0.005631259 0.009984248 -0.001654101 -0.000268781 -0.001207619 -0.001027887 0.000658681 -0.000024680 0.000055781 0.001143349 -0.000907708 -0.001332533 0.004373074 0.000174751 0.000952927 -0.001378566 -0.000853290 0.003654681 0.000546028 -0.001381557 0.004950223 -0.017913804 0.007627966 0.003288516 0.000729780 0.002528829 0.001089434 -0.002093203 0.002435746 0.002239882 0.000558834 -0.001118949 0.000985088 0.001466526 -0.000526739 0.004626070 0.002105207 -0.001978504 -0.002995719 0.003994955 0.002320070 -0.003220857 0.002178677 -0.002622021 -0.001404779 0.000324130 0.000315954 0.001283804 0.001556688 0.000263051 -0.001275231 0.000783447 -0.000486019 -0.000734935 -0.000927807 0.000399975 -0.004849096 -0.001991769 -0.002448659 0.002753207 -0.004733013 0.005030721 0.004883805 0.001557970 -0.004334433 0.000609313 -0.004196378 0.005275819 0.005952445 0.001329030 -0.002549913 -0.003054534 0.005986134 0.001868129 -0.002039600 -0.000107713 0.001777535 -0.004318730 -0.005077845 0.003528020 0.000357301 -0.001937810 -0.001097342 0.000604280 0.005548053 0.000317322 -0.005435529 -0.000439075 0.001099361 0.067781711 0.012474620 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -831.166746087977 -831.166756605467 -0.000010517489 -831.166756597590 0.000000007877 -831.166756620307 -0.000000022717 -831.166756638885 -0.000000018579 -831.166756640738 -0.000000001853 -831.166756640799 -0.000000000061 -831.166756640815 -0.000000000016 -831.166756641 8 8.267159612960e+02 -5.017917644829e+03 1.817609256631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604260. IVT= 206134 IEndB= 206134 NGot= 939524096 MDV= 462638837 LenX= 462638837 LenY= 462576892 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821021 -18.776133 -14.012627 -10.046777 -9.968390 -9.961206 -9.948927 -9.937139 -9.905645 -9.902182 -9.895671 -9.893221 -9.892344 -9.890501 -9.890264 -9.882685 -9.882397 -9.878760 -9.871732 -1.022245 -0.945973 -0.837067 -0.777725 -0.726847 -0.712723 -0.704701 -0.692414 -0.665127 -0.646308 -0.609612 -0.601872 -0.573693 -0.547564 -0.526833 -0.519114 -0.508263 -0.495943 -0.477605 -0.458633 -0.442575 -0.429520 -0.420132 -0.410169 -0.402901 -0.400037 -0.386101 -0.382681 -0.372916 -0.371105 -0.366329 -0.358913 -0.353494 -0.350025 -0.343199 -0.337482 -0.335885 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6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13243 0.85924 0.95226 0.90488 0.99815 1.18312 1.22668 0.18302 0.37993 0.44923 1.13254 0.85912 0.97720 0.85567 1.28285 1.05742 1.03550 0.42960 0.23514 0.34575 1.16043 0.82960 0.95202 0.76129 0.84875 0.91315 0.94756 0.21519 0.19465 0.18780 1.17447 0.81383 0.72258 0.56978 0.83246 0.86740 0.83113 -0.05119 -0.05293 -0.10950 1.17429 0.81408 0.71845 0.68184 0.91788 0.86786 0.87352 0.17298 0.07264 0.16973 1.17428 0.81411 0.71798 0.69284 0.86368 0.91514 0.88393 0.08081 0.19892 0.14835 1.17429 0.81412 0.72001 0.66453 0.91566 0.85729 0.88360 0.16773 0.06682 0.16941 1.17426 0.81388 0.72284 0.67497 0.87462 0.90658 0.87830 0.06138 0.07521 0.05978 1.17428 0.81419 0.72175 0.63639 0.91198 0.86484 0.88612 0.18019 0.06869 0.11096 1.17429 0.81420 0.72205 0.63000 0.86635 0.90788 0.88299 0.06458 0.18374 0.14903 1.17423 0.81433 0.72087 0.70609 0.92110 0.88092 0.90898 0.23576 0.16908 0.21234 1.17431 0.81426 0.72331 0.61723 0.90691 0.86544 0.87616 0.16391 0.06251 0.14748 1.17430 0.81427 0.72319 0.61646 0.86149 0.90787 0.88094 0.06642 0.16750 0.13893 1.17464 0.81380 0.80123 0.29219 0.85069 0.81925 0.75976 0.07219 0.07246 0.15218 1.17462 0.81361 0.78185 0.35760 0.80342 0.84177 0.86313 0.21241 0.17591 0.18921 1.17426 0.81435 0.72459 0.68669 0.90981 0.87957 0.91077 0.22322 0.16508 0.21424 1.17426 0.81435 0.72450 0.68645 0.89209 0.90708 0.90100 0.18451 0.21490 0.20257 1.17445 0.81418 0.75159 0.60876 0.70845 0.97372 0.89003 0.08274 0.17249 0.08361 1.17422 0.81440 0.72760 0.67721 0.93077 0.93310 0.85596 0.22607 0.21905 0.10798 0.51388 0.29916 0.51341 0.27192 0.51449 0.28981 0.51353 0.25790 0.51448 0.27090 0.51591 0.26672 0.50339 0.21493 0.51305 0.25336 0.51474 0.29370 0.51491 0.27805 0.51547 0.28283 0.51224 0.26113 0.51003 0.27207 0.51185 0.25525 0.51394 0.28622 0.51452 0.30030 0.51402 0.29142 0.51381 0.28452 0.51039 0.26976 0.51165 0.27619 0.51099 0.27986 0.51086 0.27782 0.51121 0.26943 0.51097 0.28000 0.50990 0.24965 0.51555 0.25629 0.50844 0.24334 0.50841 0.26467 0.50647 0.26983 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268933 -0.210785 -0.010444 0.401971 -0.463265 -0.490038 -0.433462 -0.241816 -0.369388 -0.395109 -0.743698 -0.351529 -0.351359 0.191613 -0.213540 -0.702588 -0.701695 -0.260037 -0.666365 0.186955 0.214672 0.195703 0.228563 0.214622 0.217378 0.281683 0.233588 0.191559 0.207041 0.201707 0.226627 0.217896 0.232903 0.199833 0.185179 0.194560 0.201670 0.219850 0.212163 0.209156 0.211314 0.219359 0.209032 0.240456 0.228160 0.248219 0.226916 0.223701 0.00000 -7.22240381e-01 1.56981212e+00 1.21923157e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8358 3.9901 3.0990 5.3753 -102.8084 -125.3171 -128.6772 -2.0687 -0.7642 -6.1177 16.1258 -6.3829 -9.7429 -2.0687 -0.7642 -6.1177 -128.3906 -14.9037 29.7279 -7.5530 -3.5021 3.6029 -22.3703 12.0488 8.9329 -6.9454 -4496.4379 -2897.4093 -1274.8897 -198.7392 -35.1865 -174.8927 108.7207 44.5541 46.2008 -1344.9699 -1004.6928 -697.5109 39.7381 8.3365 -51.4706 0 -831.1667566 6.689E-9 1.1E-5 11.9891518,-4.7455144,-7.2436374,-1.5380595,-0.5681703,-4.5483324 C01 [X(C16H29N1O2)] -0.7222404 1.5698121 1.2192316 @ 0.000004614 -0.000010387 -0.000006304 -0.000001818 0.000008022 -0.000001486 0.000018442 -0.000039946 -0.000036839 0.000006231 0.000005500 -0.000002866 -0.000003383 0.000010308 0.000015768 0.000000298 -0.000004944 0.000005166 -0.000005193 0.000003613 -0.000005615 0.000032084 0.000007688 -0.000031761 0.000000035 -0.000016185 0.000023448 0.000001811 0.000004444 -0.000009697 -0.000001237 -0.000005973 0.000000482 -0.000002207 0.000011142 -0.000007016 -0.000002079 -0.000005644 0.000002572 -0.000035831 -0.000025610 0.000021672 -0.000023026 0.000034966 0.000054532 -0.000003873 0.000014674 0.000009585 -0.000004868 -0.000004848 -0.000008096 0.000016785 0.000008330 0.000006040 -0.000025262 0.000005778 -0.000008541 0.000003362 0.000000609 -0.000002041 -0.000000380 0.000004879 -0.000001933 0.000006200 0.000000104 -0.000006952 -0.000002589 -0.000000078 -0.000001370 -0.000002088 0.000004068 -0.000003410 0.000001259 0.000000099 -0.000001085 -0.000006447 -0.000003293 -0.000001330 0.000005272 -0.000004665 -0.000000999 -0.000000569 0.000000665 -0.000002092 0.000001334 -0.000000240 0.000001425 -0.000001041 -0.000001835 -0.000001828 0.000001490 0.000001482 -0.000010197 0.000002035 0.000001815 -0.000005928 0.000003940 0.000000936 -0.000005901 -0.000000828 0.000003115 0.000006273 -0.000000815 0.000001278 0.000007727 -0.000000523 -0.000002396 -0.000004515 0.000001123 -0.000001484 -0.000003171 0.000000227 -0.000005375 0.000009305 -0.000000228 -0.000000589 0.000012310 0.000001238 -0.000001322 0.000008199 0.000001291 0.000000575 -0.000001417 0.000002500 -0.000001064 -0.000004546 0.000000665 0.000002184 -0.000005470 -0.000003378 -0.000001593 -0.000003686 -0.000002051 -0.000005635 -0.000002533 0.000001700 0.000001212 0.000005518 0.000007831 0.000003886 -0.000004390 0.000007946 0.000001732 0.000002993 238.17669999999987 AuxInfo=1/0/N:16,17,11,19,12,13,7,18,9,10,5,6,15,8,14,4,3,2,1/E:(1,2)(5,6)(9,10)(11,12)/CRV:13.2,15.3,17.1,18.1/rA:48OO1N1CCCCCCCCCCC3C2CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s6;s7;s9;s10;s1s2s8;s3s8;s12;s13;s1;s18;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000256495 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:16,17,11,19,12,13,7,18,9,10,5,6,15,8,14,4,3,2,1/E:(1,2)(5,6)(9,10)(11,12)/CRV:13.2,15.3,17.1,18.1/rA:48OO1N1CCCCCCCCCCC3C2CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s6;s7;s9;s10;s1s2s8;s3s8;s12;s13;s1;s18;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17248.inp" -scrdir="/scratch/" chk=000256495-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256495 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000247 0.000066 0.086964 0.019592 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.014634e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1542.4256844978 248 572 248 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:16,17,11,19,12,13,7,18,9,10,5,6,15,8,14,4,3,2,1/E:(1,2)(5,6)(9,10)(11,12)/CRV:13.2,15.3,17.1,18.1/rA:48OO1N1CCCCCCCCCCC3C2CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s6;s7;s9;s10;s1s2s8;s3s8;s12;s13;s1;s18;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334624 0.000000 4.525653 3.800522 0.000000 3.422566 3.310560 3.640788 0.000000 4.168245 3.181138 4.119452 1.563788 0.000000 4.680874 4.669443 3.657812 1.563213 2.590978 0.000000 3.320936 3.916453 5.042460 1.568054 2.512986 2.586640 0.000000 2.398098 2.492444 2.667170 1.600344 2.630955 2.533959 2.561302 0.000000 5.053705 3.509241 3.628962 2.676576 1.545622 3.200898 3.971551 3.260595 0.000000 5.922786 5.891459 5.087525 2.638823 3.195877 1.545624 3.120102 3.973595 3.859111 0.000000 3.540087 4.872973 5.561780 2.660155 3.958729 3.133827 1.543884 3.146342 5.307592 3.650459 0.000000 6.180260 4.359754 5.000175 4.011647 2.556489 4.573905 5.050085 4.696576 1.547270 4.895351 6.511911 0.000000 7.173744 7.175295 5.626852 3.995061 4.582282 2.562403 4.564542 5.084756 4.918977 1.547300 4.800477 5.919386 0.000000 1.394964 1.249228 3.503510 2.618972 3.086047 3.935451 3.093411 1.538100 3.740927 5.239815 3.792905 4.887931 6.494111 0.000000 3.488468 2.982820 1.192792 2.581674 3.249499 2.915197 3.899564 1.475312 3.173504 4.423578 4.455171 4.649034 5.225145 2.460264 0.000000 7.278914 5.267665 5.291090 5.244492 3.940804 5.589817 6.451720 5.698944 2.572506 5.953264 7.851337 1.543691 6.718357 5.914332 5.280186 0.000000 8.444888 8.438859 7.128009 5.213060 5.595515 3.946566 5.528281 6.471997 5.974331 2.575590 5.755184 6.711649 1.543534 7.802311 6.710213 7.505648 0.000000 1.500884 2.777730 5.705226 4.724902 5.175664 6.096549 4.463511 3.801666 6.017357 7.268842 4.728863 6.912118 8.589415 2.462672 4.765309 7.983253 9.807699 0.000000 2.497253 3.349010 6.717752 4.983709 5.186053 6.471104 4.387046 4.521778 6.219305 7.398103 4.819875 6.879059 8.840797 3.230411 5.681663 8.096843 9.890953 1.530622 0.000000 5.014422 4.202992 5.067863 2.161230 1.109499 2.822867 2.670149 3.559833 2.168125 2.844450 4.123406 2.722439 4.261963 4.076998 4.233054 4.180585 5.011414 5.986656 5.786877 0.000000 3.747713 2.584939 4.607297 2.185978 1.108241 3.535926 2.680340 2.873063 2.162336 4.181536 4.169517 2.783809 5.629356 2.737933 3.672230 4.211088 6.597995 4.489646 4.321658 1.767458 0.000000 4.629986 5.079196 3.762110 2.191732 3.538957 1.109915 2.870442 2.659897 4.187103 2.167792 2.841682 5.624324 2.782925 4.140131 3.049033 6.595005 4.213255 6.112243 6.631792 3.838798 4.357458 0.000000 5.131754 4.743687 2.985054 2.185979 2.812837 1.106853 3.534435 2.768078 2.841150 2.167065 4.163012 4.248233 2.745526 4.182126 2.561703 5.001723 4.200343 6.532120 7.038279 3.189758 3.825066 1.767463 0.000000 4.365627 4.716028 5.801055 2.166427 2.646033 2.850819 1.107158 3.511273 4.130037 2.806179 2.171110 4.985093 4.290633 4.061205 4.721539 6.446117 4.986767 5.396037 5.092906 2.323465 2.905636 3.317516 3.825732 0.000000 2.788860 3.391689 5.384647 2.190292 2.710248 3.534101 1.108423 2.785030 4.183075 4.144865 2.171304 5.099346 5.628295 2.714060 4.205546 6.538267 6.565344 3.656862 3.358659 2.992149 2.402648 3.851878 4.355007 1.764493 0.000000 2.356709 3.310834 3.139647 2.189702 3.543620 2.767001 2.684941 1.106162 4.293249 4.177578 2.670959 5.753502 5.156414 2.138493 2.077378 6.763289 6.555114 3.854067 4.689505 4.329343 3.800984 2.436838 3.179446 3.719126 3.024023 0.000000 4.654803 2.873782 2.932472 2.987123 2.187975 3.641114 4.354562 2.988038 1.105520 4.615028 5.583646 2.169359 5.620568 3.266878 2.608487 2.784691 6.817245 5.551229 5.960347 3.088144 2.493999 4.453305 3.170120 4.753993 4.437657 4.065786 0.000000 5.689070 4.373148 3.475121 2.917710 2.200161 2.855358 4.332006 3.575710 1.108686 3.392398 5.510145 2.174583 4.169733 4.411955 3.233277 2.792834 5.248034 6.804911 7.109418 2.575423 3.095060 3.840672 2.218525 4.428330 4.786849 4.478327 1.777547 0.000000 6.275581 5.884683 5.391368 2.880098 2.848815 2.192989 3.433221 4.351707 3.377466 1.108255 4.316367 4.129715 2.173834 5.445990 4.760060 5.204190 2.802407 7.517889 7.511396 2.225735 3.839007 3.094824 2.552528 2.919492 4.297227 4.790091 4.313927 2.948405 0.000000 5.905013 6.195563 5.850799 2.919416 3.615077 2.194180 2.800876 4.302594 4.597962 1.108665 3.094615 5.573125 2.173044 5.446095 5.042326 6.776339 2.783298 7.195524 7.183841 3.143833 4.424830 2.521013 3.093385 2.289303 3.845752 4.342718 5.353027 4.318473 1.776933 0.000000 4.402425 5.609080 5.595550 2.931638 4.320489 2.810366 2.209814 3.533618 5.533793 3.131890 1.104879 6.800126 4.019107 4.511624 4.609204 8.062831 4.957777 5.698424 5.897492 4.386303 4.774824 2.287952 3.850562 2.571287 3.108007 2.975538 5.882010 5.515065 3.999722 2.542368 0.000000 4.105434 5.575633 6.642144 3.589746 4.692413 4.114173 2.183048 4.148714 6.142218 4.364871 1.105604 7.214328 5.504883 4.559627 5.514891 8.629391 6.245212 5.050811 4.876918 4.700308 4.763324 3.866595 5.181044 2.466002 2.509041 3.692177 6.478844 6.410756 4.951670 3.593717 1.780645 0.000000 2.853582 4.575052 5.260845 3.003741 4.390585 3.583035 2.211467 2.890158 5.621877 4.428870 1.104678 6.916867 5.494875 3.383905 4.171252 8.180714 6.596560 4.066997 4.430861 4.792310 4.495317 3.113236 4.466875 3.105594 2.526086 2.145115 5.684555 5.870302 5.136889 4.037818 1.792149 1.774723 0.000000 5.914787 3.973993 5.449273 4.283047 2.769563 5.159022 5.110467 4.848680 2.177791 5.563030 6.620717 1.109069 6.741600 4.693107 4.983267 2.181002 7.536174 6.425994 6.250339 3.010514 2.536065 6.166516 4.979473 5.089218 4.918591 5.924119 2.519664 3.088161 4.832977 6.095523 7.076073 7.231795 6.972334 0.000000 6.766419 5.168212 5.767446 4.243482 2.785262 4.647319 5.099164 5.240061 2.183555 4.607863 6.567793 1.110092 5.597725 5.558475 5.345416 2.182993 6.159533 7.541651 7.359009 2.486486 3.133056 5.749707 4.443794 4.793297 5.242535 6.223964 3.087747 2.530622 3.672659 5.218516 6.783617 7.179170 7.133894 1.777259 0.000000 7.123377 7.422943 5.648562 4.266567 5.163913 2.774811 4.734983 5.122971 5.585289 2.180246 4.625194 6.742982 1.109327 6.597065 5.262092 7.546937 2.181338 8.584656 8.951220 4.990105 6.166404 2.533657 3.037904 4.628472 5.834454 4.964350 6.145280 4.867857 3.089223 2.534721 3.688613 5.341836 5.201377 7.521776 6.528840 0.000000 7.449586 7.182693 5.203205 4.252268 4.667881 2.791076 5.138840 5.184671 4.646125 2.179449 5.523131 5.616314 1.108794 6.614714 5.019937 6.184630 2.182351 8.871303 9.225549 4.469153 5.767644 3.125132 2.512715 4.967760 6.146032 5.380740 5.283682 3.723370 2.520278 3.088048 4.815371 6.336175 6.104466 6.546837 5.374798 1.773811 0.000000 7.031031 4.890832 4.870883 5.437530 4.261482 5.881810 6.718786 5.576091 2.834383 6.494880 8.065290 2.195666 7.273243 5.651668 4.991974 1.105901 8.215028 7.657636 7.916801 4.747632 4.414530 6.795664 5.226125 6.885515 6.726586 6.648979 2.593412 3.153587 5.879977 7.334277 8.331310 8.895261 8.249065 2.543120 3.107600 7.996432 6.702731 0.000000 8.130251 6.054981 6.380167 6.164513 4.755807 6.559045 7.254426 6.692069 3.537693 6.785940 8.708813 2.204418 7.552812 6.794759 6.350806 1.105708 8.194969 8.720399 8.702271 4.849503 4.902041 7.596963 6.028196 7.152195 7.270197 7.768632 3.801527 3.809772 5.936889 7.555489 8.956387 9.416990 9.086595 2.531201 2.530906 8.444762 7.040666 1.787992 0.000000 7.764489 5.906388 5.220954 5.406915 4.273536 5.436028 6.712244 5.920125 2.838477 5.695190 8.023242 2.198378 6.222444 6.391386 5.351972 1.106551 6.968465 8.620053 8.824392 4.435652 4.786617 6.417158 4.714072 6.671850 6.970571 6.917657 3.148212 2.605100 4.967747 6.621854 8.084333 8.854655 8.387490 3.108010 2.550760 7.065243 5.556440 1.784527 1.787955 0.000000 8.734769 8.476367 7.386716 5.379949 5.447306 4.281084 5.747156 6.750936 5.717798 2.842336 6.229848 6.215609 2.198814 7.983215 6.976738 6.964260 1.106511 10.032746 10.013995 4.729075 6.428036 4.790996 4.451034 5.085742 6.699453 6.998741 6.659724 5.014438 2.616848 3.141463 5.574572 6.695884 7.123234 7.054774 5.532986 3.108662 2.550911 7.776989 7.542352 6.423320 0.000000 9.327644 9.336715 7.670766 6.139545 6.567076 4.760039 6.529461 7.285813 6.812468 3.538703 6.648260 7.554007 2.202648 8.682018 7.382568 8.205130 1.105372 10.729422 10.890729 6.040187 7.601933 4.899353 4.871876 6.049333 7.589097 7.314035 7.605196 5.984363 3.815039 3.802332 5.766674 7.156641 7.426385 8.441474 7.022920 2.529022 2.528018 8.896448 8.893916 7.557297 1.786462 0.000000 8.457178 8.683166 7.707750 5.392491 5.882543 4.270674 5.388749 6.703563 6.510034 2.844548 5.445570 7.257858 2.198608 7.969217 7.153471 8.206712 1.106576 9.779600 9.762068 5.230043 6.792596 4.424853 4.768788 4.755765 6.415206 6.681634 7.367033 5.920223 3.174435 2.598545 4.630287 5.759395 6.361811 7.975607 6.668868 2.546927 3.109016 8.923946 8.876982 7.774298 1.785929 1.786884 0.000000 2.123125 2.460133 5.522934 5.113203 5.360158 6.487384 5.137828 4.056334 5.944533 7.737623 5.580471 6.745893 9.036127 2.581732 4.736614 7.656364 10.306629 1.103974 2.190691 6.267677 4.633165 6.587183 6.755937 6.059823 4.353964 4.296771 5.319291 6.777400 7.907269 7.801336 6.497928 6.009940 4.937388 6.206459 7.499226 9.086455 9.194422 7.200154 8.364562 8.345255 10.475150 11.212226 10.380797 0.000000 2.055302 3.765370 6.249255 5.445962 6.095528 6.697402 5.080602 4.426718 6.965784 7.891995 5.026702 7.944641 9.141012 3.280529 5.354682 9.002757 10.376422 1.101273 2.198275 6.890938 5.490339 6.544385 7.171194 6.051646 4.360399 4.222105 6.482270 7.680065 8.257698 7.753837 5.957808 5.267116 4.203428 7.501982 8.565054 9.014402 9.466792 8.653755 9.772981 9.594466 10.694932 11.261101 10.294791 1.810045 0.000000 2.811639 2.885724 6.488697 4.603156 4.494661 6.154071 4.137866 4.349783 5.474146 7.002584 4.911005 5.965301 8.492526 3.057014 5.464193 7.195170 9.495387 2.183371 1.102863 5.056665 3.516834 6.495953 6.663921 4.716308 3.066370 4.759684 5.279153 6.438909 6.964394 6.860813 5.962672 5.040224 4.717731 5.262268 6.428632 8.735133 8.824781 7.064243 7.732790 7.977592 9.506176 10.522317 9.424653 2.514292 3.112067 0.000000 2.732191 4.025808 7.083230 4.906461 5.286492 6.313014 3.992930 4.649606 6.513881 7.104345 4.206381 7.239503 8.538371 3.628532 5.968964 8.565974 9.502122 2.184987 1.103767 5.741811 4.525561 6.395005 7.027199 4.628760 2.996673 4.648662 6.403156 7.326688 7.289618 6.735710 5.307056 4.060475 3.889946 6.691436 7.585342 8.597933 9.045203 8.500036 9.190838 9.225913 9.677173 10.507063 9.259792 3.108579 2.553588 1.798428 0.000000 3.448560 4.161231 7.639802 6.077408 6.196515 7.572985 5.470103 5.570994 7.163077 8.491426 5.857115 7.708671 9.942357 4.206465 6.657614 8.872924 10.975295 2.166183 1.105709 6.780942 5.269268 7.729482 8.119303 6.128116 4.422792 5.728232 6.856227 8.097399 8.575246 8.260060 6.943370 5.823228 5.436463 6.983934 8.209820 10.054240 10.323907 8.641924 9.407422 9.666284 11.078120 11.982997 10.827567 2.553208 2.535133 1.786891 1.788722 0.000000 C16H29NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:16,17,11,19,12,13,7,18,9,10,5,6,15,8,14,4,3,2,1/E:(1,2)(5,6)(9,10)(11,12)/CRV:13.2,15.3,17.1,18.1/rA:48OO1N1CCCCCCCCCCC3C2CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s6;s7;s9;s10;s1s2s8;s3s8;s12;s13;s1;s18;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3894980 0.2350125 0.1843472 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 73639 LenC2= 13394 LenP2D= 41830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.44D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 240 240 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -830.648397962501 -830.818815652807 -0.170417690306 -830.876350964093 -0.057535311285 -830.179666694917 0.696684269175 -831.113693297801 -0.934026602883 -831.163787793235 -0.050094495434 -831.166397836467 -0.002610043231 -831.166702560323 -0.000304723856 -831.166788477912 -0.000085917589 -831.166795877751 -0.000007399839 -831.166767265367 0.000028612385 -831.166768916597 -0.000001651230 -831.166767732448 0.000001184149 -831.166769115401 -0.000001382953 -831.166769155339 -0.000000039938 -831.166769156015 -0.000000000676 -831.166769156241 -0.000000000226 -831.166769156312 -0.000000000070 -831.166769156324 -0.000000000012 -831.166769156 19 8.267160248795e+02 -5.017917763197e+03 1.817609284664e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206554 IEndB= 206554 NGot= 402653184 MDV= 402525023 LenX= 402525023 LenY= 402463078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652452 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 1.91D+02 4.61D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.50D+02 3.88D+00. 144 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 2.65D-01 3.43D-02. 144 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 9.23D-05 9.16D-04. 57 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 5.49D-09 7.77D-06. 3 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 3.86D-13 4.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 636 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.440 5.260 184.712 6.216 8.437 162.086 285.778 11.151 309.551 15.287 19.116 286.482 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6741.100S 2018-02-24T03:38:51.000+01:00 -18.82103 -18.77613 -14.01263 -10.04678 -9.96839 -9.96119 -9.94893 -9.93713 -9.90565 -9.90217 -9.89568 -9.89323 -9.89235 -9.89050 -9.89026 -9.88268 -9.88240 -9.87876 -9.87173 -1.02225 -0.94597 -0.83707 -0.77772 -0.72685 -0.71272 -0.70470 -0.69242 -0.66513 -0.64631 -0.60961 -0.60187 -0.57369 -0.54756 -0.52683 -0.51912 -0.50826 -0.49594 -0.47761 -0.45863 -0.44258 -0.42952 -0.42013 -0.41017 -0.40290 -0.40004 -0.38610 -0.38268 -0.37291 -0.37111 -0.36633 -0.35891 -0.35350 -0.35003 -0.34320 -0.33748 -0.33589 -0.32627 -0.31951 -0.31644 -0.30898 -0.30269 -0.29908 -0.29822 -0.29486 -0.29313 -0.29123 -0.28534 -0.28006 -0.27453 -0.27114 -0.26671 -0.26566 -0.25939 -0.24028 -0.06791 -0.01159 -0.00871 0.03660 0.05942 0.07108 0.07814 0.08633 0.09075 0.09389 0.09805 0.10061 0.10339 0.11133 0.11960 0.12182 0.12445 0.12764 0.13793 0.14297 0.14543 0.15165 0.15307 0.15577 0.16455 0.16885 0.16962 0.17406 0.17797 0.17876 0.18161 0.18510 0.18688 0.18992 0.19192 0.19442 0.20097 0.20654 0.20833 0.21274 0.21909 0.22262 0.22534 0.23123 0.23833 0.24466 0.24750 0.25420 0.25665 0.26090 0.27028 0.27392 0.27810 0.28183 0.28319 0.28747 0.29346 0.31011 0.31207 0.31470 0.32791 0.33217 0.33526 0.33842 0.34131 0.34628 0.36147 0.36840 0.37431 0.38407 0.39013 0.39726 0.40852 0.41250 0.42082 0.43037 0.43796 0.44303 0.45902 0.46695 0.47948 0.48182 0.49513 0.50321 0.50517 0.51269 0.52329 0.53826 0.54608 0.56718 0.56856 0.60129 0.60710 0.62093 0.62919 0.66807 0.67268 0.69986 0.72669 0.74597 0.76892 0.78748 0.79387 0.79990 0.82591 0.84761 0.85748 0.87026 0.87416 0.88720 0.90712 0.91983 0.94109 0.94878 0.96833 0.98954 0.99557 1.00707 1.01624 1.02009 1.03966 1.04163 1.04745 1.05528 1.07220 1.07835 1.08112 1.09235 1.09714 1.09873 1.10608 1.11468 1.12945 1.14279 1.14857 1.16175 1.17785 1.19113 1.21002 1.22150 1.22890 1.23958 1.24476 1.25337 1.27449 1.28589 1.34647 1.36848 1.40469 1.41427 1.43550 1.54271 1.56308 1.70510 1.77619 22.39965 22.47829 22.50420 22.54260 22.56118 22.58727 22.60114 22.61548 22.63248 22.64381 22.66621 22.67910 22.68699 22.69063 22.70640 22.73163 31.50772 41.49952 41.55784 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268919 -0.210774 -0.010445 0.402397 -0.463246 -0.490490 -0.433637 -0.241787 -0.369308 -0.395119 -0.743704 -0.351654 -0.351399 0.191475 -0.213545 -0.702487 -0.701663 -0.260063 -0.666304 0.186971 0.214643 0.195789 0.228662 0.214660 0.217391 0.281634 0.233564 0.191560 0.207089 0.201746 0.226632 0.217900 0.232902 0.199845 0.185190 0.194575 0.201686 0.219823 0.212145 0.209121 0.211309 0.219357 0.209025 0.240481 0.228158 0.248216 0.226899 0.223698 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C C C C C C C C C C -0.268919 -0.210774 -0.010445 0.402397 -0.061632 -0.066038 -0.001586 0.039847 0.055816 0.013716 -0.066269 0.033381 0.044862 0.191475 -0.213545 -0.061399 -0.061972 0.208576 0.032509 0.00000 -5.08279257e-01 -1.47549742e+00 -1.42724916e+00 2.02440277e+02 5.26042771e+00 1.84712028e+02 6.21551870e+00 8.43658390e+00 1.62086076e+02 -8.1643 -0.0005 -0.0002 0.0005 3.9837 8.7750 17.3804 26.6706 40.4576 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9422 25.9386 40.4429 49.3248 51.5584 64.1157 73.0189 76.3081 90.7533 96.2770 115.7966 121.0951 129.9247 138.6210 163.7093 181.8932 207.7609 208.5631 227.8358 229.0459 235.4540 245.6266 272.8777 297.5069 310.4027 314.0327 327.3096 345.7815 398.1582 424.5695 429.5892 471.6653 476.3405 518.8234 577.0762 675.9201 697.0538 724.5402 731.0190 759.0381 775.6763 785.7843 788.7922 804.8514 825.6624 852.4593 893.5595 894.6788 901.7303 921.3089 948.4788 969.8275 982.1950 1007.2042 1024.1670 1038.3194 1045.3711 1060.5248 1077.3021 1083.1442 1087.3547 1088.6398 1094.0996 1104.0749 1109.5672 1154.7846 1156.4104 1158.2299 1188.1123 1218.4882 1229.0006 1251.7210 1266.7175 1270.8193 1276.2565 1277.9989 1290.3758 1295.0275 1302.4200 1304.0747 1321.0145 1337.4736 1340.6734 1344.0975 1355.1529 1360.6571 1365.1923 1390.0998 1390.2527 1392.7936 1393.7764 1456.6509 1458.3326 1462.7282 1464.5485 1467.2165 1469.5837 1472.4693 1475.6392 1476.4377 1478.1683 1482.0365 1483.1578 1484.8191 1487.3432 1491.2769 1493.4251 1642.0904 2193.5707 2958.1426 2963.1136 2965.5677 2970.3328 2972.4348 2973.5433 2973.7181 2977.1926 2982.2254 2982.5550 2993.5585 3003.4336 3007.1417 3016.5799 3021.6105 3025.5156 3027.7419 3033.3721 3042.5984 3055.6539 3068.4906 3069.7328 3070.4954 3072.6112 3073.4214 3079.6968 3088.5590 3094.9342 3122.0369 3.9595 2.8612 3.9273 1.9760 2.3359 1.6129 3.9381 3.2229 3.9131 3.7557 2.3103 2.9952 4.3619 3.7890 1.8634 2.3769 2.2630 1.8375 1.1295 1.1007 1.9306 3.3359 2.0699 2.9693 2.9294 2.5813 2.3600 4.1570 6.7599 3.3167 3.4118 3.2730 4.3741 2.9390 3.1304 5.3771 3.8908 1.1211 1.0938 1.2679 1.8223 2.6002 1.2539 1.3528 3.0239 2.1062 2.1131 1.6828 1.7700 1.8520 1.7090 1.7468 2.6726 2.3451 3.0926 3.2501 2.2300 2.3433 2.5977 2.1771 1.9191 2.2515 1.9542 2.2649 2.3518 2.0617 1.9569 2.0844 2.6051 1.3813 1.3565 1.3547 1.2940 1.3039 1.2152 1.1196 1.1324 1.1089 1.1622 1.4409 1.1813 1.4292 1.4642 1.4550 1.2982 1.4992 1.4594 1.2271 1.2197 1.2177 1.2072 1.0961 1.0714 1.0446 1.0744 1.0684 1.0690 1.0668 1.0629 1.0430 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