Gaussian 09 GINC-KIMIK2032 CBGUSER 000298541 EM64L-G09RevD.01 19-Apr-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 334.1763999999998 0 1 AuxInfo=1/0/N:18,19,24,25,21,16,22,13,12,14,11,23,15,20,17,10,9,8,4,5,7,6,3,1,2/E:(1,2)/CRV:4.2,5.3,7.3,12.3,14.3,16.1,21.1,22.1/rA:44OOOOOO1O1NNN1CCCCCCCCCC3C3C3C3CC2HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s4s11;s2s11;s5s12;s1s8s14;s3s13;s2s3;s17;s17;s6s8s9;s8;s21;s7s9s22;s9;s10s22;s11;s12;s13;s14;s15;s16;s16;s4;s5;s18;s18;s18;s19;s19;s19;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24314.inp" -scrdir="/scratch/" chk=000298541.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 000298541 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 16 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 0 0 2 2 2 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 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 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 19 19 21 21 22 22 24 24 24 11 15 13 17 16 17 12 33 14 34 20 23 15 20 21 20 23 24 25 12 13 26 14 27 16 28 15 29 30 31 32 18 19 35 36 37 38 39 40 22 41 23 25 42 43 44 1.4694 1.4173 1.4388 1.4594 1.4433 1.4479 1.4123 0.9999 1.4286 0.9875 1.2178 1.206 1.5155 1.4494 1.3882 1.4022 1.4545 1.4902 1.1564 1.5521 1.5384 1.1144 1.5559 1.1144 1.5413 1.118 1.5532 1.1092 1.1178 1.1017 1.104 1.5174 1.512 1.0971 1.0994 1.0958 1.1002 1.098 1.0962 1.3697 1.1081 1.4688 1.4219 1.1037 1.1077 1.1042 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 11 13 16 12 14 15 15 20 20 20 23 1 1 1 12 12 13 4 4 4 11 11 14 2 2 2 11 11 16 5 5 5 12 12 15 1 1 1 8 8 14 3 3 3 13 13 31 2 2 2 3 3 18 17 17 17 35 35 36 17 17 17 38 38 39 6 6 8 8 8 22 21 21 23 7 7 9 9 9 9 42 42 43 1 2 3 4 5 8 8 8 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 15 17 17 33 34 20 21 21 23 24 24 12 13 26 13 26 26 11 14 27 14 27 27 11 16 28 16 28 28 12 15 29 15 29 29 8 14 30 14 30 30 13 31 32 31 32 32 3 18 19 18 19 19 35 36 37 36 37 37 38 39 40 39 40 40 8 9 9 22 41 41 23 25 25 9 22 22 42 43 44 43 44 44 111.6556 109.9242 109.6696 110.9383 110.1589 117.9947 120.3071 121.5118 125.1573 116.682 118.1527 107.0724 108.735 104.8351 114.1063 112.2584 109.3381 112.381 111.7406 103.4158 105.5571 111.3472 112.5904 107.6474 105.0645 104.495 115.9305 109.4293 113.378 106.321 105.8128 110.8491 105.378 113.4996 114.3411 106.8364 107.9808 106.5007 112.0084 109.253 113.8674 105.1401 104.9217 107.5969 113.7889 113.7402 110.8891 104.1078 109.7647 107.7466 110.333 107.9335 116.2333 111.0607 110.9152 111.4295 107.167 108.1175 107.9813 110.718 110.9463 111.7799 107.2235 107.4442 108.5488 119.1303 124.7661 116.0895 121.1132 116.8024 122.0844 122.6194 120.2466 117.1329 118.0862 128.4244 113.4892 110.3832 109.6442 110.799 108.2905 108.6857 108.9839 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 A84 A85 10 10 25 25 22 22 2 2 -1 -2 179.414 estimate D2E/DX2|estimate D2E/DX2 180.0859 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 D120 D121 D122 D123 15 15 15 11 11 11 17 17 17 13 13 13 17 17 17 16 16 16 33 33 33 34 34 34 20 20 20 21 21 21 15 15 21 21 15 15 20 20 23 23 24 24 20 20 24 24 20 20 20 23 23 23 1 1 1 13 13 13 26 26 26 1 1 1 12 12 12 26 26 26 4 4 4 11 11 11 27 27 27 2 2 2 11 11 11 28 28 28 5 5 5 12 12 12 29 29 29 2 2 2 3 3 3 19 19 19 2 2 2 3 3 3 18 18 18 8 8 41 41 21 21 25 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 11 11 11 15 15 15 13 13 13 17 17 17 16 16 16 17 17 17 12 12 12 14 14 14 15 15 15 15 15 15 20 20 20 20 21 21 21 21 20 20 20 20 23 23 23 23 24 24 24 24 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 12 13 26 8 14 30 11 16 28 3 18 19 13 31 32 2 18 19 11 14 27 12 15 29 1 14 30 1 14 30 6 9 6 9 22 41 22 41 6 8 6 8 7 22 7 22 42 43 44 42 43 44 4 14 27 4 14 27 4 14 27 2 16 28 2 16 28 2 16 28 5 15 29 5 15 29 5 15 29 3 31 32 3 31 32 3 31 32 1 8 30 1 8 30 1 8 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 23 25 23 25 7 9 7 9 12.6094 136.3425 -106.8136 104.2826 -16.3706 -139.0413 -110.6445 13.4689 133.0734 -23.5285 94.5719 -137.9713 -16.7421 -137.0441 104.8153 24.7697 -92.939 139.0799 -87.3033 31.1514 152.5021 135.2381 -113.039 11.4505 -175.9723 -57.9259 69.1918 8.9153 126.9618 -105.9205 5.3955 -175.9048 -179.5542 -0.8546 176.6115 -3.4318 1.6743 -178.369 178.2711 -0.3462 -2.784 178.5987 -179.1569 0.693 1.9123 -178.2378 -85.0485 155.7344 35.3983 93.9731 -25.244 -145.58 118.4907 -3.5454 -126.0203 -1.8751 -123.9113 113.6139 -126.9835 110.9803 -11.4945 92.508 -24.7475 -154.4921 -148.0604 94.6841 -35.0605 -21.418 -138.6735 91.5819 -16.0129 -128.0381 106.1081 106.4347 -5.5906 -131.4443 -131.8908 116.084 -9.7697 1.8963 116.1514 -115.5643 120.5794 -125.1655 3.1188 -111.6029 2.6521 130.9365 -99.1233 143.5136 18.9197 13.2606 -104.1025 131.3036 138.5927 21.2297 -103.3642 -179.3077 -60.2453 60.0875 -65.1424 53.9199 174.2528 58.1346 177.197 -62.4702 46.4138 165.3446 -73.3395 -65.4604 53.4704 174.7862 170.0234 -71.0457 50.2701 -1.2862 179.1179 178.7595 -0.8365 179.9577 0.1268 -0.4345 179.7346 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 264 264 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 44 44 44 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= 17766 NPrTT= 91533 LenC2= 15067 LenP2D= 47024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.46D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00184 0.00281 0.00431 0.00573 0.00593 0.00612 0.00683 0.00974 0.01021 0.01120 0.01221 0.01251 0.01320 0.01781 0.01884 0.02163 0.02405 0.03029 0.03549 0.04027 0.04106 0.04196 0.04303 0.04695 0.04773 0.04959 0.05089 0.05418 0.05610 0.05675 0.05793 0.05807 0.05853 0.05885 0.06166 0.06434 0.06460 0.06916 0.06948 0.07339 0.07442 0.07918 0.08203 0.08446 0.08674 0.09251 0.09414 0.10768 0.10959 0.11107 0.13460 0.14086 0.15412 0.15592 0.15713 0.15952 0.15987 0.15998 0.16014 0.16019 0.16045 0.16098 0.16196 0.16423 0.17586 0.18239 0.18529 0.20078 0.20117 0.20510 0.21557 0.23532 0.24179 0.24940 0.25095 0.25123 0.25240 0.25599 0.25880 0.27128 0.27991 0.29673 0.30213 0.30687 0.31239 0.31680 0.31737 0.32085 0.32145 0.32741 0.32833 0.32841 0.33007 0.33155 0.33235 0.33273 0.33506 0.33658 0.33708 0.33793 0.33923 0.34049 0.34093 0.34151 0.34565 0.34717 0.35075 0.35605 0.36376 0.36949 0.37832 0.39181 0.40658 0.42176 0.42684 0.43441 0.44311 0.46787 0.48337 0.49662 0.50157 0.62071 0.85813 0.99401 1.26914 RFO step: Lambda=-3.57867097D-08. 1 2 0.00057208 0.00000015 0.00000015 0.00000011 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 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 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 D120 D121 D122 D123 2.85488 2.72715 2.80196 2.84143 2.79123 2.78635 2.75476 1.88674 2.73208 1.89659 2.40611 2.37479 2.86108 2.67149 2.60415 2.63291 2.74082 2.80418 2.25923 2.90261 2.89342 2.09389 2.92811 2.09282 2.93023 2.09410 2.95594 2.09679 2.09183 2.07336 2.08680 2.90386 2.88247 2.08594 2.08454 2.08606 2.08162 2.08543 2.08445 2.61662 2.06399 2.78663 2.70471 2.08202 2.07714 2.08228 1.90803 1.89143 1.85663 1.85045 1.85807 2.02565 2.12170 2.13368 2.18732 2.03473 2.06110 1.83034 1.92733 1.87540 2.02155 1.92012 1.88417 1.91786 1.90819 1.93492 1.79944 1.95082 1.94805 1.89253 1.83301 1.88421 2.04011 1.87562 1.93280 1.88813 1.97857 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0.00018 0.00021 0.00015 0.00010 0.00012 0.00012 -0.00022 -0.00014 -0.00014 -0.00016 -0.00017 -0.00014 0.00022 0.00023 0.00027 -0.00020 -0.00014 -0.00034 -0.00077 -0.00079 -0.00071 0.00049 0.00048 0.00051 0.00061 0.00061 0.00064 -0.00017 -0.00005 -0.00030 -0.00019 -0.00009 -0.00018 0.00005 -0.00005 0.00034 0.00022 0.00015 0.00003 0.00002 -0.00010 0.00021 0.00009 0.00040 0.00033 0.00038 0.00023 0.00016 0.00021 0.00029 0.00038 0.00037 0.00034 0.00043 0.00042 0.00033 0.00041 0.00040 0.00030 0.00031 0.00026 0.00031 0.00031 0.00027 0.00045 0.00045 0.00041 -0.00036 -0.00030 -0.00034 -0.00030 -0.00024 -0.00028 -0.00018 -0.00013 -0.00017 0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 0.00007 0.00005 0.00006 0.00012 0.00016 0.00016 0.00003 0.00007 0.00007 0.00002 0.00006 0.00006 -0.00063 -0.00050 -0.00057 -0.00064 -0.00051 -0.00059 -0.00071 -0.00058 -0.00065 -0.00080 -0.00083 -0.00083 -0.00075 -0.00079 -0.00079 -0.00078 -0.00082 -0.00082 0.00008 0.00009 0.00018 0.00020 -0.00018 -0.00005 -0.00020 -0.00007 2.85491 2.72717 2.80200 2.84145 2.79126 2.78644 2.75483 1.88676 2.73198 1.89654 2.40603 2.37480 2.86110 2.67150 2.60417 2.63300 2.74075 2.80416 2.25923 2.90261 2.89341 2.09388 2.92814 2.09281 2.93022 2.09410 2.95588 2.09679 2.09183 2.07336 2.08681 2.90380 2.88246 2.08594 2.08453 2.08609 2.08161 2.08542 2.08446 2.61662 2.06398 2.78665 2.70471 2.08201 2.07714 2.08229 1.90806 1.89142 1.85655 1.85056 1.85803 2.02567 2.12167 2.13369 2.18736 2.03469 2.06111 1.83038 1.92728 1.87535 2.02154 1.92029 1.88409 1.91792 1.90805 1.93490 1.79953 1.95090 1.94797 1.89251 1.83300 1.88418 2.04014 1.87563 1.93281 1.88805 1.97854 1.95902 1.78885 1.92910 1.91276 1.89022 1.87626 1.92738 1.96945 1.87360 1.92703 1.80458 1.87695 1.94330 1.97026 1.94249 1.92256 1.82506 1.90034 1.89818 1.94781 1.88744 1.99669 1.91972 1.93089 1.91932 1.90373 1.89842 1.89119 1.91514 1.92118 1.92273 1.90171 1.90370 1.89908 2.11333 2.13916 2.03069 2.12287 2.00878 2.15151 2.10565 2.10416 2.07336 2.10583 2.19137 1.98598 1.91860 1.87097 1.92005 1.92954 1.89623 1.92857 3.13765 3.14050 0.31948 2.50885 -1.72353 2.20276 0.06983 -2.03346 -2.27984 -0.08653 1.97632 -0.28567 1.79823 -2.29877 -0.61614 -2.70427 1.47121 0.56664 -1.48500 2.58723 -2.57028 -0.60711 1.54760 -2.90871 -0.93744 1.24146 3.10186 -1.10643 1.02066 0.02943 2.10433 -2.05177 0.07031 -3.07468 -3.14096 -0.00277 3.08375 -0.05079 0.01563 -3.11891 3.12856 -0.00957 -0.00421 3.14084 -3.13439 0.00867 -0.00174 3.14132 -1.04244 -3.14048 1.04500 2.10732 0.00928 -2.08843 1.45764 -0.57491 -2.66957 -0.67137 -2.70392 1.48460 -2.81356 1.43707 -0.65759 1.30808 -0.75810 -2.94255 -2.89849 1.31851 -0.86594 -0.73733 -2.80351 1.29522 0.65841 -1.43626 2.80966 2.69797 0.60329 -1.43397 -1.48854 2.69997 0.66270 0.42442 2.44729 -1.66349 2.52249 -1.73783 0.43458 -1.60525 0.41761 2.59002 -2.45510 1.74509 -0.35159 -0.42451 -2.50750 1.67900 1.62444 -0.45856 -2.55524 -3.11862 -1.01429 1.07418 -1.11291 0.99142 3.07989 1.03711 3.14144 -1.05327 1.00699 3.09973 -1.08918 -0.96532 1.12742 -3.06149 3.13562 -1.05482 1.03945 -0.01615 3.13344 3.11780 -0.01579 -3.13572 0.00433 -0.00198 3.13806 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.003591 0.000572 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.577256e-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 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 19 19 21 21 22 22 24 24 24 11 15 13 17 16 17 12 33 14 34 20 23 15 20 21 20 23 24 25 12 13 26 14 27 16 28 15 29 30 31 32 18 19 35 36 37 38 39 40 22 41 23 25 42 43 44 1.5107 1.4431 1.4827 1.5036 1.4771 1.4745 1.4578 0.9984 1.4458 1.0036 1.2733 1.2567 1.514 1.4137 1.3781 1.3933 1.4504 1.4839 1.1955 1.536 1.5311 1.108 1.5495 1.1075 1.5506 1.1081 1.5642 1.1096 1.1069 1.0972 1.1043 1.5367 1.5253 1.1038 1.1031 1.1039 1.1015 1.1036 1.103 1.3847 1.0922 1.4746 1.4313 1.1018 1.0992 1.1019 -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 = -0.0001|-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 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 11 13 16 12 14 15 15 20 20 20 23 1 1 1 12 12 13 4 4 4 11 11 14 2 2 2 11 11 16 5 5 5 12 12 15 1 1 1 8 8 14 3 3 3 13 13 31 2 2 2 3 3 18 17 17 17 35 35 36 17 17 17 38 38 39 6 6 8 8 8 22 21 21 23 7 7 9 9 9 9 42 42 43 1 2 3 4 5 8 8 8 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 15 17 17 33 34 20 21 21 23 24 24 12 13 26 13 26 26 11 14 27 14 27 27 11 16 28 16 28 28 12 15 29 15 29 29 8 14 30 14 30 30 13 31 32 31 32 32 3 18 19 18 19 19 35 36 37 36 37 37 38 39 40 39 40 40 8 9 9 22 41 41 23 25 25 9 22 22 42 43 44 43 44 44 109.3219 108.3709 106.3768 106.0229 106.4598 116.0613 121.5643 122.2508 125.3243 116.5816 118.0922 104.871 110.4279 107.4526 115.8264 110.015 107.9552 109.8851 109.3314 110.8627 103.1004 111.7738 111.6148 108.4338 105.0235 107.9572 116.8895 107.4651 110.7412 108.1819 113.3639 112.2392 102.4912 110.5315 109.5913 108.3037 107.5001 110.4306 112.8419 107.3499 110.4088 103.3949 107.5424 111.3424 112.8864 111.2959 110.1553 104.5703 108.8832 108.752 111.5956 108.1475 114.4037 109.9868 110.6265 109.978 109.0749 108.772 108.3586 109.7283 110.0803 110.1593 108.9598 109.0754 108.8095 121.0815 122.5655 116.3527 121.6306 115.0944 123.2737 120.645 120.5596 118.7938 120.6535 125.5579 113.7885 109.9277 107.1991 110.0112 110.5509 108.6466 110.5011 -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 A84 10 25 22 2 -1 179.7842 -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 D119 D120 D121 D122 15 15 15 11 11 11 17 17 17 13 13 13 17 17 17 16 16 16 33 33 33 34 34 34 20 20 20 21 21 21 15 15 21 21 15 15 20 20 23 23 24 24 20 20 24 24 20 20 20 23 23 23 1 1 1 13 13 13 26 26 26 1 1 1 12 12 12 26 26 26 4 4 4 11 11 11 27 27 27 2 2 2 11 11 11 28 28 28 5 5 5 12 12 12 29 29 29 2 2 2 3 3 3 19 19 19 2 2 2 3 3 3 18 18 18 8 8 41 41 21 21 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 11 11 11 15 15 15 13 13 13 17 17 17 16 16 16 17 17 17 12 12 12 14 14 14 15 15 15 15 15 15 20 20 20 20 21 21 21 21 20 20 20 20 23 23 23 23 24 24 24 24 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 12 13 26 8 14 30 11 16 28 3 18 19 13 31 32 2 18 19 11 14 27 12 15 29 1 14 30 1 14 30 6 9 6 9 22 41 22 41 6 8 6 8 7 22 7 22 42 43 44 42 43 44 4 14 27 4 14 27 4 14 27 2 16 28 2 16 28 2 16 28 5 15 29 5 15 29 5 15 29 3 31 32 3 31 32 3 31 32 1 8 30 1 8 30 1 8 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 23 25 23 25 7 9 7 18.3261 143.769 -98.7193 126.1984 3.9888 -116.5176 -130.631 -4.9648 113.2281 -16.3554 103.0393 -131.7022 -35.2933 -154.934 84.3026 32.4532 -85.0973 148.2217 -147.2544 -34.777 88.6904 -166.613 -53.6665 71.1708 177.6958 -63.4214 58.4507 1.6511 120.5339 -117.594 4.0385 -176.1632 -179.9465 -0.1482 176.6909 -2.8998 0.8926 -178.698 179.2341 -0.5609 -0.2496 179.9554 -179.5885 0.5026 -0.1119 179.9793 -59.75 -179.9551 59.8525 120.7274 0.5224 -119.67 83.4999 -32.9618 -152.9763 -38.4861 -154.9478 85.0376 -161.2239 82.3144 -37.7001 74.9303 -43.4538 -168.6108 -166.0888 75.5271 -49.6299 -42.2713 -160.6554 74.1876 37.7446 -82.2746 161.001 154.5992 34.58 -82.1443 -85.277 154.7039 37.9795 24.3158 140.2185 -95.312 144.5269 -99.5704 24.8991 -91.9781 23.9245 148.3941 -140.6739 99.9771 -20.1538 -24.3243 -143.6733 96.1957 93.0722 -26.2768 -146.4077 -178.6479 -58.086 61.5785 -63.7283 56.8337 176.4982 59.4628 180.0248 -60.3107 57.7418 177.6491 -62.3577 -55.2657 64.6415 -175.3652 179.7028 -60.39 59.6033 -0.9298 179.5272 178.6268 -0.9162 -179.6529 0.2507 -0.1019 -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|-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 0 334.1763999999998 AuxInfo=1/0/N:18,19,24,25,21,16,22,13,12,14,11,23,15,20,17,10,9,8,4,5,7,6,3,1,2/E:(1,2)/CRV:4.2,5.3,7.3,12.3,14.3,16.1,21.1,22.1/rA:44OOOOOO1O1NNN1CCCCCCCCCC3C3C3C3CC2HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s4s11;s2s11;s5s12;s1s8s14;s3s13;s2s3;s17;s17;s6s8s9;s8;s21;s7s9s22;s9;s10s22;s11;s12;s13;s14;s15;s16;s16;s4;s5;s18;s18;s18;s19;s19;s19;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.157360 0.000000 3.544001 2.292720 0.000000 3.432923 4.032279 4.780466 0.000000 3.155807 5.366381 5.394502 2.509160 0.000000 4.141170 7.152168 7.527281 5.267151 3.464752 0.000000 6.188680 8.560451 9.414819 8.492263 7.519091 4.607468 0.000000 2.355789 5.291581 5.853901 4.712088 3.643025 2.302681 4.082277 0.000000 4.771914 7.583587 8.240985 6.720978 5.414675 2.323056 2.285087 2.419620 0.000000 5.673060 6.859628 7.878968 8.502482 8.274878 6.648393 3.660536 4.806428 4.857132 0.000000 1.469383 2.403959 3.539728 2.464308 3.302958 4.853631 6.932885 3.270984 5.564700 6.256528 0.000000 2.430444 3.740078 4.740811 1.412316 2.389787 4.267269 7.109986 3.416393 5.434115 7.149762 1.552065 0.000000 2.444963 1.438846 2.370845 2.720289 4.010282 6.204565 8.349399 4.659378 7.026003 7.270668 1.538393 2.593447 0.000000 2.404256 4.825754 5.353399 2.458301 1.428647 2.848161 6.371412 2.544297 4.402323 7.043508 2.474867 1.555878 3.648964 0.000000 1.417315 4.500723 4.773631 3.548186 2.379683 2.769515 5.595441 1.515491 3.801640 5.956752 2.388498 2.472850 3.580145 1.553229 0.000000 2.749544 2.366170 1.443321 3.439249 4.020462 6.470913 8.918083 5.063313 7.479341 7.909369 2.610758 3.514343 1.541323 4.095137 3.782973 0.000000 3.529833 1.459448 1.447907 5.087480 5.971625 7.670367 8.908238 5.718407 8.022600 6.951718 3.349997 4.787361 2.373072 5.581785 4.926864 2.363565 0.000000 3.230587 2.435202 2.434287 5.738273 6.151746 7.173059 7.827760 5.044659 7.177083 5.688974 3.556652 5.090327 3.200442 5.584164 4.572481 3.182195 1.517393 0.000000 5.027008 2.400280 2.393898 6.212719 7.361714 9.166146 10.180956 7.183086 9.444747 7.870392 4.690481 6.069503 3.550879 7.006960 6.428751 3.553558 1.511996 2.572332 0.000000 3.706080 6.678516 7.202675 5.474473 4.020131 1.217791 3.590625 1.449425 1.402195 5.432747 4.513889 4.261790 5.939193 3.077510 2.541586 6.310415 7.149441 6.479939 8.622220 0.000000 2.638743 5.051551 5.809074 5.465370 4.831333 3.565233 3.625667 1.388205 2.792744 3.471780 3.504017 4.107535 4.803157 3.662629 2.519352 5.319558 5.371990 4.445864 6.736310 2.476144 0.000000 4.005960 6.204773 7.059383 6.695212 6.022382 4.070375 2.411131 2.401734 2.444608 2.578280 4.780840 5.301243 6.093075 4.815481 3.786049 6.661121 6.500115 5.434982 7.773231 2.854471 1.369720 0.000000 4.999772 7.480099 8.284244 7.347837 6.367808 3.660928 1.205971 2.879368 1.454511 3.505752 5.778050 5.969476 7.195774 5.216827 4.393025 7.737062 7.842822 6.826891 9.166473 2.535852 2.490505 1.468826 0.000000 6.121749 8.997244 9.606951 7.724987 6.220099 2.786105 2.737133 3.777658 1.490238 6.024756 6.877532 6.531652 8.349097 5.372038 5.002353 8.766643 9.464370 8.643696 10.903151 2.462434 4.282459 3.821513 2.526227 0.000000 4.832078 6.453983 7.418436 7.641591 7.240861 5.492168 2.884664 3.701239 3.745768 1.156419 5.500075 6.261189 6.651028 6.012701 4.938254 7.269028 6.636481 5.433447 7.727781 4.276344 2.420747 1.421895 2.466616 4.989089 0.000000 2.059023 2.407042 4.070133 3.271037 4.250786 5.202922 6.528034 3.384417 5.476789 5.521918 1.114428 2.227374 2.178082 3.183799 2.984100 3.446753 3.469027 3.489726 4.678995 4.651601 3.239809 4.348905 5.448250 6.845031 4.868865 0.000000 3.236168 4.210595 5.593350 1.991682 3.242309 4.534627 7.002293 3.776192 5.473503 7.116287 2.215840 1.114379 3.302186 2.234875 3.224368 4.465091 5.427118 5.707554 6.608066 4.470098 4.345319 5.359207 5.945220 6.507956 6.261884 2.388861 0.000000 3.372114 2.031107 3.102495 2.319900 4.231398 6.733188 9.095196 5.413190 7.704970 8.127671 2.181912 2.673256 1.117976 3.983538 4.305961 2.234509 3.161239 4.203492 4.024734 6.585837 5.659152 6.921168 7.951875 8.961464 7.506988 2.733829 3.198798 0.000000 3.297644 5.732767 6.431652 3.138932 2.097430 2.276908 5.951968 2.644999 3.909367 7.124312 3.333609 2.242148 4.629128 1.109161 2.250092 5.191659 6.566658 6.482820 7.981469 2.681194 3.843739 4.765948 4.882153 4.679986 6.046403 3.805925 2.432500 4.878888 0.000000 2.039184 5.073806 4.836421 4.156544 2.451765 2.920071 6.010478 2.159497 4.153134 6.499797 3.226369 3.341732 4.118295 2.251016 1.117820 3.892743 5.238242 4.835377 6.743686 2.892806 3.150258 4.334809 4.840079 5.224536 5.487810 3.943643 4.214302 4.894297 2.934035 0.000000 3.689976 3.122390 2.028732 3.487546 4.199124 7.071024 9.874657 5.918452 8.309807 8.999337 3.406467 3.969060 2.226935 4.573664 4.528696 1.101678 3.165442 4.182888 4.059183 7.066316 6.313699 7.671266 8.680647 9.526070 8.337057 4.309473 4.919437 2.429836 5.659228 4.548402 0.000000 2.256550 3.119610 2.065301 3.638206 3.483058 5.706855 8.295772 4.397941 6.770556 7.569709 2.685296 3.491572 2.228147 3.635174 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5.612585 4.343528 5.837474 3.867366 6.300850 5.269402 4.013785 2.176929 1.103898 2.837311 6.946126 4.836694 5.676418 7.090012 9.007142 5.490092 4.381697 6.503965 4.764120 6.610156 5.668220 5.079537 3.952399 7.085728 7.868620 1.794790 1.789543 0.000000 5.610557 2.682055 2.633526 6.196271 8.404931 9.741103 11.209299 7.915823 10.233580 9.081415 4.959760 6.126519 3.568135 7.344283 6.993119 3.726249 2.162035 3.513776 1.101544 9.282823 7.645966 8.779778 10.115746 11.643891 8.851602 5.081796 6.378473 3.582982 7.770135 7.375964 4.199469 4.581504 7.184851 9.116105 3.829957 4.333984 3.831824 0.000000 5.911986 3.427996 2.716527 6.972331 9.049105 10.023011 11.120839 8.098188 10.319941 8.797350 5.707818 6.991674 4.416667 7.999368 7.310093 4.125879 2.168033 2.836608 1.103560 9.470667 7.692908 8.724082 10.089117 11.746260 8.668079 5.945575 7.473746 4.800267 8.503814 7.542369 4.744988 4.661654 7.907249 9.631575 2.646659 3.837265 3.207872 1.794761 0.000000 5.491546 2.727274 3.394030 6.919659 8.752392 9.628923 10.329109 7.543139 9.704857 7.777175 5.155014 6.571588 4.096821 7.525157 6.934060 4.438886 2.168650 2.831528 1.103043 8.955074 6.974139 7.919699 9.344697 11.170942 7.734869 5.060382 6.914502 4.450940 7.808780 7.417510 5.230752 4.996765 7.884147 9.329155 3.188755 3.833885 2.648301 1.795631 1.794298 0.000000 2.208803 4.111942 5.449033 5.205977 5.035640 4.430129 4.597989 2.090137 3.857325 3.580437 3.298414 4.283263 4.255490 3.794159 2.651551 4.843302 4.733491 4.011087 5.984661 3.392610 1.092217 2.183958 3.498981 5.339709 2.730386 3.173472 5.014727 5.192219 3.766593 3.386996 5.785479 4.310192 5.627368 5.033571 4.894007 3.272704 3.783940 6.621876 6.652544 5.888495 0.000000 6.325750 9.327988 10.015320 7.582954 5.413268 2.731305 3.560131 4.061805 2.128451 6.758425 7.406556 7.094162 8.733839 5.585564 5.079333 8.904945 9.909870 9.193168 11.369460 2.736734 4.733460 4.447489 3.244703 1.101756 5.671492 7.626844 7.755547 9.475427 5.503945 4.930913 9.374152 8.035261 7.143854 4.464686 9.808325 8.148740 9.287382 11.900433 11.923378 11.507522 5.785455 0.000000 6.870321 9.676329 10.697935 8.552679 6.445251 3.827840 2.255038 4.476382 2.091594 5.876511 7.912239 7.796553 9.299241 6.308253 5.804489 9.690068 10.349771 9.563633 11.717808 3.344879 4.712286 3.964154 2.502462 1.099178 4.923590 7.888977 8.353446 10.048902 5.945574 5.951446 10.293277 8.889027 8.246081 5.591952 10.240117 8.608002 9.447339 12.294584 12.328510 11.685605 5.797994 1.808948 0.000000 6.365922 9.239936 10.271850 7.484767 5.115608 2.730678 3.550827 4.064180 2.129610 6.752773 7.174629 6.749254 8.638534 5.210030 5.113875 9.098423 10.066590 9.524965 11.469449 2.738813 4.736778 4.444204 3.239190 1.101896 5.666949 7.191989 7.185006 9.245298 4.803545 5.292521 9.561262 8.385989 7.060092 4.245659 10.293925 8.548734 9.524492 11.902132 12.161325 11.527393 5.795559 1.790072 1.808519 0.000000 0.3300694 0.1348642 0.1012297 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= 276 277 277 277 277 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17766 NPrTT= 91533 LenC2= 14902 LenP2D= 46243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.54D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 276 276 276 276 277 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1271.67575413227 -1271.20544389622 0.470310236046 -1272.02854435161 -0.823100455393 -1272.18412373706 -0.155579385450 -1272.19869992150 -0.014576184439 -1272.20518246571 -0.006482544206 -1272.20582223409 -0.000639768386 -1272.20590094080 -0.000078706706 -1272.20591056650 -0.000009625697 -1272.20587696602 0.000033600477 -1272.20587491246 0.000002053556 -1272.20587786620 -0.000002953740 -1272.20587787372 -0.000000007518 -1272.20587797612 -0.000000102395 -1272.20587798532 -0.000000009204 -1272.20587798573 -0.000000000409 -1272.20587798579 -0.000000000060 -1272.20587798581 -0.000000000018 -1272.20587799 18 1.267597959286e+03 -7.708548156942e+03 2.802407785731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.41943198e-01 -2.62888308e+00 -4.23471650e-01 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 8 8 8 8 8 8 8 7 7 7 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 0.002971956 0.002120297 -0.010847411 0.009607247 0.016829505 0.017772898 0.018321570 0.003242355 -0.016704593 0.019449707 -0.024336609 0.002476458 0.000371491 -0.025251771 -0.012980561 -0.013961791 -0.064073877 -0.014452163 -0.056230897 0.051118070 0.012669837 -0.011135011 0.013466788 0.002695933 0.004031235 -0.006228823 -0.000837994 0.016536577 0.085224486 0.015722033 -0.000722518 0.004142192 0.009246694 -0.005056148 0.011911844 0.014297267 -0.001254596 -0.010844152 0.019680006 -0.010535009 0.007173144 -0.000572541 -0.012919111 0.005740552 -0.003861292 -0.001124388 -0.012493849 -0.010676180 0.002330160 0.005682350 0.001381430 -0.006753516 0.008325199 -0.006269674 0.010037440 0.005164503 0.000775245 0.020523583 0.056524723 0.010632452 0.010336382 -0.013597476 -0.003017617 -0.007215482 0.009938147 0.002297206 0.044512510 -0.051910710 -0.012074294 -0.003797219 0.001388807 0.003881621 -0.013416951 -0.075670544 -0.014096652 0.006118024 -0.007430310 0.001596144 -0.001842707 0.004195416 -0.008943885 -0.008621896 0.001272056 -0.008971662 0.005973126 0.006024817 -0.002166858 -0.005875577 -0.003725030 0.010294824 -0.004052387 -0.004385322 0.002617636 -0.002826618 -0.005509207 0.004348193 -0.006395092 0.002594422 0.003247700 0.002612448 0.000141165 -0.003010867 0.003310848 0.002100091 -0.003426569 -0.000463951 -0.002639873 -0.000170253 0.000901682 0.003957495 0.004685069 -0.001703793 -0.003311303 0.000354937 -0.000723403 0.002012080 -0.004125313 -0.002191705 0.004374588 0.002011814 -0.010233571 -0.005294901 -0.000838239 0.000674625 -0.000059254 -0.000382850 0.006216831 0.000091602 -0.002733207 0.004215895 0.002006319 -0.001524723 0.085224486 0.017412624 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1272.24943721982 -1272.24945270220 -0.000015482377 -1272.24945255044 0.000000151756 -1272.24945281864 -0.000000268202 -1272.24945284336 -0.000000024714 -1272.24945285679 -0.000000013429 -1272.24945285759 -0.000000000809 -1272.24945285774 -0.000000000147 -1272.24945285768 0.000000000058 -1272.24945286 9 1.266489586044e+03 -7.630855299038e+03 2.764029148208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 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 V V V V V V V V V V V V V V V V V V V V V -18.820153 -18.800439 -18.792993 -18.782048 -18.779817 -18.769617 -18.769608 -14.117872 -14.102089 -14.031163 -10.091090 -10.053813 -10.042412 -10.014016 -10.004783 -10.001639 -9.992187 -9.991930 -9.985946 -9.972846 -9.966269 -9.955410 -9.948066 -9.887719 -9.886671 -1.038140 -1.009087 -0.994026 -0.982688 -0.974779 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13237 0.85931 0.94027 0.94721 1.01831 1.19640 1.19716 0.25834 0.40566 0.36047 1.13244 0.85928 0.94602 0.93502 1.26284 1.00976 1.12373 0.41878 0.25687 0.35746 1.13244 0.85928 0.94948 0.92330 1.15230 0.98658 1.26019 0.36088 0.20057 0.44530 1.13231 0.85949 0.94072 0.92560 1.16787 1.11864 1.16130 0.41901 0.34223 0.39136 1.13228 0.85954 0.93737 0.91120 1.11520 1.07338 1.27070 0.33695 0.36468 0.46110 1.13245 0.85927 0.96151 0.87840 1.29883 1.01708 1.08264 0.45714 0.21901 0.41233 1.13255 0.85912 0.97865 0.85796 1.12637 1.21435 1.02915 0.27290 0.36741 0.36851 1.15921 0.83097 0.82991 0.70275 0.96925 0.98894 1.12982 0.10585 0.06441 0.40350 1.15926 0.83094 0.82858 0.72564 0.96901 0.97545 1.12355 0.12189 0.07255 0.41846 1.16048 0.82958 0.95700 0.77074 0.80469 1.05079 0.83669 0.21221 0.15770 0.22275 1.17451 0.81387 0.75005 0.58306 0.85069 0.86421 0.82139 0.03039 0.06908 0.09245 1.17441 0.81401 0.73979 0.58909 0.84661 0.84726 0.86652 0.05954 0.07323 0.13813 1.17445 0.81397 0.74751 0.56257 0.87873 0.74834 0.92343 0.07336 0.02880 0.12436 1.17442 0.81404 0.74001 0.56363 0.89851 0.76687 0.89163 0.12547 0.06187 0.15688 1.17451 0.81396 0.75353 0.56593 0.70674 0.82050 0.98384 0.00838 0.05588 0.16149 1.17441 0.81409 0.74976 0.61831 0.83518 0.87370 0.88100 0.13976 0.15780 0.11290 1.17472 0.81382 0.77466 0.42111 0.88443 0.79470 0.72508 0.04457 -0.02431 0.04232 1.17422 0.81430 0.72832 0.67844 0.90710 0.90499 0.91156 0.19589 0.18275 0.19094 1.17421 0.81426 0.72880 0.68693 0.87514 0.92511 0.92734 0.14500 0.21090 0.20998 1.17440 0.81438 0.79131 0.12826 0.84801 0.86707 0.80199 0.10136 -0.00044 0.14838 1.17441 0.81396 0.76821 0.51617 1.01216 0.82743 0.74044 0.13419 0.04872 0.17820 1.17418 0.81410 0.74228 0.42190 0.90321 0.88036 0.88435 -0.18212 -0.05985 0.24077 1.17452 0.81392 0.78904 0.25842 0.90967 0.81800 0.76405 0.07914 0.09607 0.16390 1.17424 0.81434 0.73629 0.71017 0.77264 0.95472 0.96529 0.09403 0.16464 0.21030 1.17455 0.81372 0.78173 0.31638 0.79989 0.93910 0.80153 0.23938 0.12980 0.19883 0.51255 0.23298 0.51394 0.23397 0.51532 0.25210 0.51287 0.24086 0.50918 0.20527 0.51382 0.23322 0.51357 0.26411 0.46645 0.14742 0.45450 0.14770 0.50778 0.27057 0.50996 0.25193 0.50767 0.26894 0.50782 0.25183 0.50739 0.27225 0.50761 0.27467 0.49988 0.16459 0.50745 0.23542 0.50218 0.21784 0.50752 0.23762 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 O O O O O O O N N N 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 -0.315509 -0.302197 -0.270322 -0.458541 -0.462391 -0.318664 -0.206972 -0.184605 -0.225332 -0.002623 -0.049690 -0.148592 -0.075510 -0.193313 -0.044755 -0.356899 0.348898 -0.688525 -0.697672 0.325288 -0.213876 0.180818 0.133286 -0.596664 -0.194914 0.254466 0.252091 0.232583 0.246273 0.285542 0.252958 0.222323 0.386125 0.397808 0.221655 0.238108 0.223391 0.240356 0.220364 0.217726 0.335535 0.257130 0.279985 0.254861 0.00000 -1.69443748e-01 -1.95847732e+00 1.46731797e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4307 -4.9780 0.3730 5.0104 -159.5514 -177.7739 -142.8342 21.1915 6.3400 -7.1440 0.5018 -17.7207 17.2190 21.1915 6.3400 -7.1440 -157.2990 -145.8812 -7.2695 59.5556 -60.4476 3.0732 -49.0205 -22.6411 -31.2098 -3.8236 -9362.5913 -4403.8715 -517.2008 779.2418 253.5644 586.4259 -25.6586 93.9119 13.7043 -2322.5996 -1652.3146 -685.3170 -69.1655 50.1579 76.4756 0 -1272.2494529 5.622E-9 1.626E-5 0.3730498,-13.174921,12.8018712,15.7553525,4.7136454,-5.3113602 C01 [X(C15H19N3O7)] -0.1694437 -1.9584773 0.1467318 @ -0.000003163 0.000021295 -0.000015645 -0.000010948 0.000017373 0.000016715 0.000033029 -0.000003675 -0.000012447 -0.000014458 -0.000007990 -0.000006914 0.000026148 0.000027993 -0.000006907 0.000006170 0.000055218 0.000007642 -0.000012258 0.000008450 0.000006966 -0.000004748 -0.000002035 0.000001293 -0.000017156 0.000045257 0.000017027 0.000004303 -0.000004921 -0.000005650 0.000032920 0.000007362 0.000028283 0.000013192 0.000012149 0.000033234 -0.000025488 -0.000022170 -0.000013454 -0.000018214 -0.000027011 -0.000003305 -0.000000016 -0.000021229 -0.000006878 -0.000023325 0.000001948 0.000006743 -0.000016740 0.000027698 -0.000011012 0.000005737 -0.000025875 0.000005923 -0.000000833 0.000000606 -0.000004560 0.000019203 -0.000096248 -0.000011438 0.000006369 0.000000768 -0.000006940 0.000015127 0.000006617 0.000005083 -0.000005129 -0.000043960 -0.000021423 0.000000727 0.000000067 -0.000011148 -0.000016691 0.000003128 -0.000001774 0.000002738 0.000012461 -0.000006751 -0.000006700 0.000000817 -0.000001756 0.000004028 0.000009608 0.000006332 0.000008398 -0.000001131 0.000000803 0.000000899 0.000007843 0.000002723 -0.000000316 0.000003450 -0.000004773 0.000001939 -0.000002645 -0.000002527 -0.000004021 -0.000025995 -0.000006316 0.000005658 0.000002091 0.000016713 -0.000002324 0.000008724 -0.000005639 -0.000000985 0.000001601 -0.000004251 -0.000001043 0.000003218 0.000007764 -0.000000634 0.000009257 0.000001810 -0.000002739 -0.000003378 -0.000008651 0.000002679 0.000009401 -0.000006294 -0.000004559 0.000000970 0.000002226 0.000004786 -0.000008624 0.000006361 0.000000620 -0.000005635 0.000007106 -0.000002182 -0.000002849 0.000005706 334.1763999999998 AuxInfo=1/0/N:18,19,24,25,21,16,22,13,12,14,11,23,15,20,17,10,9,8,4,5,7,6,3,1,2/E:(1,2)/CRV:4.2,5.3,7.3,12.3,14.3,16.1,21.1,22.1/rA:44OOOOOO1O1NNN1CCCCCCCCCC3C3C3C3CC2HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s4s11;s2s11;s5s12;s1s8s14;s3s13;s2s3;s17;s17;s6s8s9;s8;s21;s7s9s22;s9;s10s22;s11;s12;s13;s14;s15;s16;s16;s4;s5;s18;s18;s18;s19;s19;s19;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000298541 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H19N3O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.1763999999998 0 1 AuxInfo=1/0/N:18,19,24,25,21,16,22,13,12,14,11,23,15,20,17,10,9,8,4,5,7,6,3,1,2/E:(1,2)/CRV:4.2,5.3,7.3,12.3,14.3,16.1,21.1,22.1/rA:44OOOOOO1O1NNN1CCCCCCCCCC3C3C3C3CC2HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s4s11;s2s11;s5s12;s1s8s14;s3s13;s2s3;s17;s17;s6s8s9;s8;s21;s7s9s22;s9;s10s22;s11;s12;s13;s14;s15;s16;s16;s4;s5;s18;s18;s18;s19;s19;s19;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25631.inp" -scrdir="/scratch/" chk=000298541-Freq.chk nprocshared=4 mem=7GB #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 000298541 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 16 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 0 0 2 2 2 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 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| 0.000257 0.000065 0.094563 0.022041 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.935862e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2328.0871409060 288 676 288 93 93 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 44 44 44 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 0 334.1763999999998 AuxInfo=1/0/N:18,19,24,25,21,16,22,13,12,14,11,23,15,20,17,10,9,8,4,5,7,6,3,1,2/E:(1,2)/CRV:4.2,5.3,7.3,12.3,14.3,16.1,21.1,22.1/rA:44OOOOOO1O1NNN1CCCCCCCCCC3C3C3C3CC2HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s4s11;s2s11;s5s12;s1s8s14;s3s13;s2s3;s17;s17;s6s8s9;s8;s21;s7s9s22;s9;s10s22;s11;s12;s13;s14;s15;s16;s16;s4;s5;s18;s18;s18;s19;s19;s19;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.055252 0.000000 3.962771 2.355934 0.000000 3.067935 4.302467 4.401192 0.000000 3.618656 6.053458 6.604799 2.637596 0.000000 4.167938 7.171148 7.865425 4.916563 2.709372 0.000000 6.276146 8.688479 9.915304 8.623102 7.024683 4.693233 0.000000 2.397356 5.295306 6.298515 4.529608 3.431791 2.340562 4.116147 0.000000 4.779327 7.611341 8.631510 6.610164 4.774134 2.339268 2.354018 2.385034 0.000000 5.786264 6.989036 8.453245 8.768505 8.209074 6.758029 3.701909 4.862510 4.922992 0.000000 1.510735 2.445123 3.716048 2.451025 3.654304 4.988688 7.380913 3.516851 5.844368 6.749536 0.000000 2.415093 3.845780 4.710779 1.457755 2.426759 4.436748 7.697547 3.717818 5.825322 7.742003 1.535995 0.000000 2.498278 1.482736 2.376391 2.846886 4.841518 6.344405 8.651394 4.834293 7.211551 7.580042 1.531134 2.598608 0.000000 2.426329 4.844930 5.759804 2.453857 1.445755 2.925070 6.421708 2.564702 4.400870 7.067160 2.416423 1.549490 3.803896 0.000000 1.443147 4.447939 5.190991 3.046044 2.516077 2.750767 5.627104 1.514020 3.751336 6.027964 2.409928 2.428199 3.664646 1.564217 0.000000 2.947935 2.407247 1.477053 2.944722 5.158283 6.599222 9.147589 5.267697 7.617816 8.195128 2.626083 3.359691 1.550608 4.407584 3.987029 0.000000 3.764478 1.503621 1.474473 5.032868 6.934522 7.903665 9.297013 6.013468 8.300467 7.403159 3.578163 4.912530 2.421714 5.843348 5.170871 2.363022 0.000000 3.599524 2.473412 2.490627 5.611562 7.083787 7.520724 8.365563 5.490302 7.597053 6.338912 4.009454 5.407684 3.333109 5.971004 4.940402 3.120579 1.536656 0.000000 5.214034 2.462140 2.429345 6.295827 8.326758 9.377316 10.527989 7.430365 9.687192 8.265052 4.846107 6.163237 3.581688 7.209957 6.638174 3.633116 1.525334 2.573867 0.000000 3.696844 6.662807 7.560852 5.240391 3.441501 1.273260 3.648230 1.413691 1.393277 5.485372 4.703865 4.538342 6.076932 3.094014 2.484236 6.436994 7.382239 6.845418 8.820338 0.000000 2.695978 5.080149 6.317516 5.434603 4.717109 3.600689 3.657207 1.378058 2.768774 3.536312 3.854022 4.505652 5.016777 3.641008 2.524992 5.553111 5.734428 5.005462 7.036959 2.444735 0.000000 4.077558 6.281349 7.575756 6.775558 5.777528 4.131651 2.430853 2.411996 2.450203 2.626800 5.197431 5.810725 6.352904 4.818270 3.805520 6.898098 6.886186 6.007836 8.103348 2.858718 1.384656 0.000000 5.041719 7.555184 8.747066 7.374683 5.873170 3.688024 1.256682 2.860663 1.450377 3.580134 6.157138 6.465548 7.438895 5.210392 4.372574 7.926483 8.191756 7.336884 9.473717 2.526194 2.484615 1.474623 0.000000 6.108853 9.014725 9.952218 7.561989 5.390060 2.754373 2.799152 3.733121 1.483906 6.090709 7.111597 6.872690 8.509969 5.356392 4.930545 8.864655 9.711289 9.022838 11.122773 2.448160 4.252352 3.820532 2.516445 0.000000 4.910787 6.549198 7.960962 7.816711 7.086090 5.562685 2.904080 3.718264 3.771090 1.195532 5.952271 6.807206 6.927772 6.006988 4.968963 7.521168 7.054396 6.052629 8.089037 4.289911 2.445622 1.431272 2.501244 5.013346 0.000000 2.124655 2.525540 4.370752 3.388052 4.214119 5.330873 7.183332 3.690636 5.874744 6.318278 1.108039 2.179923 2.148983 2.842184 2.965368 3.521370 3.898758 4.316575 4.976742 4.891937 3.774402 4.993483 6.020736 7.176636 5.604776 0.000000 3.363807 4.254021 5.339292 2.121658 2.918060 5.093497 8.284242 4.507741 6.463015 8.312825 2.201767 1.107472 3.089351 2.211708 3.392073 4.084015 5.482452 6.154671 6.565129 5.238237 5.235638 6.467738 7.092883 7.445696 7.416633 2.420280 0.000000 3.431132 2.107047 2.909238 2.920119 5.116230 6.961220 9.489137 5.643139 7.982136 8.471818 2.142621 2.747920 1.108148 4.195270 4.421904 2.202146 3.101001 4.269865 3.918488 6.807758 5.908615 7.235898 8.275966 9.226412 7.826839 2.546480 2.863285 0.000000 2.959609 5.194411 6.473661 3.396627 2.129703 3.032732 5.996999 2.606615 4.132762 6.709902 2.849958 2.199555 4.349045 1.109573 2.200422 5.212198 6.349793 6.454043 7.636324 3.023926 3.513252 4.519576 4.851966 5.071463 5.668487 2.843337 2.441254 4.672992 0.000000 2.103161 5.009261 5.263964 3.090748 2.573124 2.701857 5.997173 2.125357 4.007720 6.641853 3.139297 2.987742 4.122606 2.209007 1.106948 4.031430 5.482371 5.176702 6.997939 2.720697 3.197816 4.372709 4.778561 5.025914 5.571156 3.901745 4.032120 4.901106 3.060849 0.000000 3.734164 3.297687 2.088639 2.707942 5.191788 6.957173 9.940767 5.938516 8.246885 9.217648 3.236255 3.527646 2.220690 4.696365 4.530757 1.097177 3.274245 4.154318 4.328468 6.983072 6.403511 7.771320 8.700433 9.400890 8.491290 4.184873 4.140873 2.407571 5.583622 4.445225 0.000000 2.455055 2.973075 2.142051 2.967254 4.763578 5.868279 8.401883 4.575774 6.849989 7.669694 2.714062 3.392210 2.206267 4.076285 3.347881 1.104288 2.834754 3.031859 4.271974 5.691760 4.915143 6.234859 7.190223 8.070213 6.932255 3.697802 4.326956 3.073057 4.956650 3.199764 1.805048 0.000000 3.604495 5.252551 5.291209 0.998418 2.023374 4.475235 8.575620 4.581026 6.419139 9.133356 3.229155 1.981252 3.819146 2.408210 3.171381 3.821566 5.958483 6.420220 7.261117 5.028389 5.671699 6.945885 7.351943 7.205676 8.106819 4.106480 2.544353 3.904327 3.385356 3.032627 3.520899 3.668163 0.000000 3.958894 6.681383 7.231604 3.526341 1.003633 1.828188 6.378679 3.153333 4.057401 7.960102 4.307094 3.278801 5.568126 1.979837 2.622067 5.818456 7.501828 7.463794 8.943348 2.787483 4.515483 5.412247 5.287513 4.512726 6.793654 4.812702 3.825669 5.962152 2.442527 2.540425 5.933242 5.272827 2.894653 0.000000 4.511372 3.437120 2.780596 6.351776 7.893082 8.262918 9.034241 6.311124 8.328787 6.954217 5.000287 6.322353 4.217025 6.875449 5.768595 3.677964 2.176991 1.103830 2.830910 7.610554 5.832073 6.757701 8.051649 9.721375 6.741493 5.390812 7.111228 5.104644 7.432511 5.844648 4.592190 3.532868 7.129053 8.240963 0.000000 2.758336 2.711850 2.736321 4.979826 6.208177 6.496304 7.547050 4.534244 6.634519 5.929862 3.496919 4.789951 3.150209 5.155332 3.988982 2.850565 2.184579 1.103092 3.520472 5.848002 4.166279 5.232774 6.476663 8.030260 5.470872 3.950209 5.660415 4.216820 5.698437 4.143909 3.902059 2.409273 5.690929 6.510020 1.797527 0.000000 3.930670 2.730848 3.439428 6.276705 7.533640 7.765855 8.034649 5.569192 7.543252 5.612585 4.343529 5.837474 3.867366 6.300851 5.269403 4.013785 2.176929 1.103898 2.837311 6.946127 4.836695 5.676418 7.090013 9.007142 5.490092 4.381697 6.503965 4.764120 6.610157 5.668221 5.079538 3.952400 7.085728 7.868621 1.794791 1.789544 0.000000 5.610556 2.682055 2.633525 6.196270 8.404931 9.741103 11.209299 7.915822 10.233579 9.081415 4.959760 6.126518 3.568134 7.344283 6.993119 3.726249 2.162035 3.513777 1.101544 9.282823 7.645966 8.779778 10.115746 11.643890 8.851602 5.081795 6.378473 3.582981 7.770135 7.375964 4.199469 4.581504 7.184851 9.116105 3.829958 4.333984 3.831824 0.000000 5.911985 3.427995 2.716527 6.972330 9.049105 10.023011 11.120838 8.098187 10.319940 8.797350 5.707817 6.991674 4.416667 7.999368 7.310092 4.125879 2.168033 2.836607 1.103560 9.470667 7.692908 8.724082 10.089117 11.746260 8.668079 5.945575 7.473745 4.800267 8.503814 7.542368 4.744988 4.661654 7.907249 9.631575 2.646659 3.837264 3.207872 1.794761 0.000000 5.491545 2.727274 3.394030 6.919659 8.752392 9.628923 10.329109 7.543139 9.704857 7.777175 5.155014 6.571588 4.096821 7.525156 6.934060 4.438885 2.168650 2.831528 1.103043 8.955074 6.974140 7.919699 9.344697 11.170942 7.734869 5.060382 6.914501 4.450939 7.808780 7.417510 5.230752 4.996765 7.884147 9.329155 3.188755 3.833885 2.648301 1.795631 1.794297 0.000000 2.208803 4.111943 5.449033 5.205977 5.035640 4.430130 4.597989 2.090137 3.857325 3.580437 3.298415 4.283263 4.255491 3.794160 2.651551 4.843302 4.733491 4.011087 5.984661 3.392610 1.092217 2.183958 3.498981 5.339708 2.730386 3.173473 5.014727 5.192219 3.766594 3.386997 5.785479 4.310192 5.627368 5.033571 4.894007 3.272704 3.783940 6.621876 6.652544 5.888495 0.000000 6.325750 9.327989 10.015321 7.582955 5.413268 2.731306 3.560131 4.061805 2.128451 6.758425 7.406556 7.094162 8.733839 5.585564 5.079333 8.904945 9.909870 9.193169 11.369459 2.736734 4.733460 4.447490 3.244702 1.101756 5.671492 7.626844 7.755548 9.475427 5.503944 4.930914 9.374152 8.035261 7.143854 4.464685 9.808325 8.148740 9.287382 11.900433 11.923377 11.507522 5.785455 0.000000 6.870322 9.676330 10.697936 8.552679 6.445251 3.827841 2.255038 4.476382 2.091594 5.876512 7.912240 7.796553 9.299241 6.308254 5.804489 9.690067 10.349771 9.563633 11.717808 3.344879 4.712286 3.964155 2.502462 1.099178 4.923590 7.888978 8.353446 10.048902 5.945574 5.951446 10.293277 8.889027 8.246081 5.591952 10.240117 8.608002 9.447339 12.294584 12.328510 11.685605 5.797994 1.808948 0.000000 6.365923 9.239937 10.271851 7.484768 5.115608 2.730678 3.550827 4.064181 2.129610 6.752773 7.174630 6.749254 8.638535 5.210031 5.113875 9.098423 10.066590 9.524965 11.469450 2.738814 4.736778 4.444205 3.239189 1.101896 5.666949 7.191989 7.185007 9.245299 4.803545 5.292521 9.561262 8.385989 7.060092 4.245659 10.293925 8.548735 9.524492 11.902132 12.161325 11.527394 5.795560 1.790072 1.808518 0.000000 C15H19N3O7 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 0 334.1763999999998 AuxInfo=1/0/N:18,19,24,25,21,16,22,13,12,14,11,23,15,20,17,10,9,8,4,5,7,6,3,1,2/E:(1,2)/CRV:4.2,5.3,7.3,12.3,14.3,16.1,21.1,22.1/rA:44OOOOOO1O1NNN1CCCCCCCCCC3C3C3C3CC2HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s4s11;s2s11;s5s12;s1s8s14;s3s13;s2s3;s17;s17;s6s8s9;s8;s21;s7s9s22;s9;s10s22;s11;s12;s13;s14;s15;s16;s16;s4;s5;s18;s18;s18;s19;s19;s19;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3300694 0.1348642 0.1012297 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= 17766 NPrTT= 91533 LenC2= 14902 LenP2D= 46243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.54D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 276 276 276 276 276 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1271.71998287249 -1271.80142144123 -0.081438568739 -1271.98371216507 -0.182290723840 -1270.70861212307 1.275100042003 -1272.16219242299 -1.453580299923 -1272.21945248112 -0.057260058129 -1272.24754033187 -0.028087850747 -1272.24906692603 -0.001526594167 -1272.24920421039 -0.000137284355 -1272.24921177543 -0.000007565044 -1272.24943899929 -0.000227223863 -1272.24943695183 0.000002047468 -1272.24943976207 -0.000002810247 -1272.24943977181 -0.000000009737 -1272.24943985493 -0.000000083116 -1272.24943986308 -0.000000008155 -1272.24943986386 -0.000000000780 -1272.24943986389 -0.000000000031 -1272.24943986396 -0.000000000064 -1272.24943986 19 1.266489747139e+03 -7.630855464098e+03 2.764029136189e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306578. IVT= 271402 IEndB= 271402 NGot= 939524096 MDV= 73286159 LenX= 73286159 LenY= 73202774 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878048271. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 4.66D+02 9.53D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 2.93D+02 5.16D+00. 132 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 2.23D+00 1.33D-01. 132 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.70D-03 4.98D-03. 99 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 3.19D-07 1.01D-04. 16 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 6.20D-11 9.10D-07. 2 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 8.65D-15 7.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 645 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.745 -7.235 248.917 4.341 12.854 130.575 372.474 -48.610 497.084 -2.005 50.215 227.596 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5371.800S 2018-04-19T02:25:01.000+02:00 -18.82015 -18.80043 -18.79299 -18.78205 -18.77982 -18.76963 -18.76961 -14.11787 -14.10208 -14.03117 -10.09108 -10.05382 -10.04241 -10.01402 -10.00479 -10.00164 -9.99218 -9.99193 -9.98595 -9.97286 -9.96627 -9.95541 -9.94807 -9.88771 -9.88667 -1.03814 -1.00909 -0.99403 -0.98269 -0.97478 -0.94703 -0.93926 -0.90035 -0.89659 -0.85145 -0.78586 -0.75533 -0.73534 -0.71469 -0.70359 -0.66372 -0.64972 -0.63758 -0.62968 -0.60705 -0.58463 -0.55867 -0.55711 -0.54489 -0.52017 -0.51601 -0.50391 -0.49028 -0.47706 -0.46994 -0.46387 -0.46351 -0.44323 -0.44264 -0.43024 -0.42273 -0.41919 -0.41481 -0.40926 -0.39918 -0.39763 -0.39021 -0.38577 -0.37891 -0.37682 -0.36282 -0.35709 -0.34855 -0.34691 -0.33875 -0.33545 -0.33093 -0.32140 -0.31949 -0.31567 -0.31298 -0.30922 -0.29906 -0.28757 -0.27854 -0.27542 -0.26938 -0.26126 -0.25140 -0.25027 -0.24328 -0.21775 -0.21297 -0.12083 -0.08822 -0.03574 -0.02632 -0.00770 0.01707 0.02458 0.03832 0.05057 0.05402 0.05902 0.06310 0.07164 0.07719 0.08591 0.08915 0.09509 0.10010 0.10631 0.11041 0.11229 0.11438 0.12205 0.12513 0.12910 0.13170 0.13519 0.14363 0.14524 0.15033 0.15238 0.15916 0.16163 0.16797 0.17190 0.17683 0.17989 0.18158 0.18783 0.19470 0.19859 0.20223 0.20784 0.21584 0.21992 0.22564 0.22952 0.24432 0.24585 0.25027 0.25348 0.26375 0.26773 0.27160 0.27630 0.27929 0.28571 0.29661 0.30017 0.30587 0.31620 0.31792 0.32661 0.32997 0.33237 0.33702 0.34356 0.34756 0.35054 0.36386 0.36730 0.37335 0.37939 0.38603 0.39076 0.39498 0.39778 0.40666 0.41529 0.41989 0.42602 0.43916 0.44761 0.45443 0.46703 0.47441 0.47779 0.49143 0.49466 0.49678 0.50200 0.50674 0.53959 0.54889 0.56578 0.57660 0.58161 0.60033 0.61081 0.62394 0.64458 0.64824 0.66118 0.67395 0.71109 0.71911 0.75841 0.76319 0.77840 0.78240 0.78543 0.79385 0.80781 0.81342 0.83149 0.84919 0.85135 0.85795 0.86355 0.87640 0.89354 0.89991 0.91583 0.91739 0.92734 0.93251 0.95113 0.95534 0.96409 0.97795 0.98481 0.99501 1.01028 1.02853 1.03562 1.04638 1.05060 1.05164 1.06290 1.07085 1.08942 1.09486 1.10099 1.10526 1.11816 1.12628 1.12979 1.14543 1.15754 1.17083 1.19508 1.20806 1.23101 1.24002 1.25976 1.28045 1.29899 1.33644 1.34291 1.36887 1.39751 1.43243 1.50641 1.64618 1.66812 1.69037 1.72988 1.77092 1.81112 1.83118 22.26526 22.34953 22.40368 22.45858 22.48916 22.52506 22.52978 22.54640 22.57090 22.59190 22.59808 22.62171 22.63427 22.64569 22.67158 31.42614 31.46691 31.47185 41.49501 41.50210 41.51415 41.52489 41.53900 41.55914 41.57099 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 O O O O O O O N N N 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 -0.315532 -0.302002 -0.270219 -0.458541 -0.462413 -0.318685 -0.206906 -0.184518 -0.225248 -0.002627 -0.049495 -0.148630 -0.076119 -0.193150 -0.044845 -0.356750 0.348650 -0.688365 -0.697612 0.325269 -0.213770 0.180788 0.133124 -0.596603 -0.194895 0.254411 0.252067 0.232751 0.246230 0.285570 0.252964 0.222343 0.386124 0.397799 0.221616 0.238083 0.223349 0.240383 0.220356 0.217710 0.335427 0.257108 0.279969 0.254833 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 20 21 22 23 24 25 O O O O O O O N N N C C C C C C C C C C C C C C C -0.315532 -0.302002 -0.270219 -0.072417 -0.064614 -0.318685 -0.206906 -0.184518 -0.225248 -0.002627 0.204916 0.103438 0.156632 0.053079 0.240726 0.118557 0.348650 -0.005318 -0.019162 0.325269 0.121657 0.180788 0.133124 0.195307 -0.194895 0.00000 -5.29638948e-03 -1.96869384e+00 9.76368376e-02 2.36744908e+02 -7.23455159e+00 2.48916946e+02 4.34127004e+00 1.28541472e+01 1.30574583e+02 -3.3319 -1.4773 -0.0005 -0.0003 0.0004 10.4411 21.4259 26.5535 33.7553 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 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 21.0282 26.4535 33.5977 52.1866 65.8806 81.4977 84.0211 88.3030 108.9566 115.3413 136.6507 149.5604 155.0250 177.1807 200.2526 206.6593 221.4782 232.3266 261.1885 265.6363 298.5884 311.1524 319.9626 335.9131 344.7473 357.1540 378.5916 388.8824 401.7619 431.4038 452.5955 459.1157 476.7356 499.5974 511.9812 526.7284 557.4452 580.5609 612.4158 626.1474 659.6136 693.5613 706.5129 714.1282 720.5425 731.3602 748.4061 756.1028 760.1404 777.7462 802.6113 866.9591 878.7675 912.9293 916.8359 937.2140 943.9965 954.4561 964.4886 982.9094 985.0523 998.2582 1006.0560 1031.6423 1035.5556 1054.0122 1067.9622 1090.4448 1113.1223 1129.1118 1129.5465 1142.3111 1181.3721 1184.5654 1205.6909 1221.6562 1227.6244 1250.3276 1258.4876 1260.6548 1262.0275 1272.2539 1274.5914 1299.1254 1312.6634 1317.4046 1325.2325 1333.5177 1351.5006 1365.0827 1377.6495 1379.0114 1386.0305 1391.5380 1398.6323 1434.9664 1449.4537 1453.4068 1468.6230 1471.6789 1472.7725 1476.3428 1481.2101 1571.8151 1622.7401 1639.1020 2191.7770 2982.7933 2991.2495 2994.9730 2998.2655 3005.9478 3015.4593 3017.8599 3018.5285 3027.9544 3096.2824 3101.3511 3107.9325 3113.1501 3119.6075 3141.0506 3146.1057 3187.7399 3349.1084 3448.0592 5.4567 4.1124 4.6312 6.3617 6.0341 1.5286 2.3277 6.1495 5.4096 7.7359 6.3985 1.1398 3.8801 5.3214 2.6664 1.5489 4.0027 3.1017 5.0313 4.4859 6.1381 3.9393 4.2132 6.0544 3.1409 3.7675 9.8494 4.0702 2.8520 8.7302 5.1525 8.2507 3.6202 6.7497 1.2180 9.3479 5.0809 3.6991 4.7494 4.8625 5.1076 1.2996 4.0610 5.8672 6.6626 7.5454 4.2931 8.1246 5.3302 7.2330 4.9147 3.5771 3.2500 3.7615 1.7630 2.0342 2.6416 5.1897 1.3705 1.4088 4.8384 3.7898 2.9980 2.6572 7.8109 2.4324 4.3081 3.5448 3.6903 1.8083 1.3146 1.9861 1.1970 1.3371 2.5519 2.7584 1.1686 3.6659 1.7563 1.4585 1.4022 1.6248 1.6373 1.2092 1.5393 1.2731 1.6716 1.3891 1.9469 1.4438 1.9285 1.3101 1.6330 1.2359 2.3502 1.5069 1.0518 1.0495 1.0713 1.0605 1.0871 1.0425 1.0631 7.6681 7.5329 10.2054 12.6195 1.0844 1.0848 1.0352 1.0850 1.0356 1.0874 1.0331 1.0860 1.0658 1.0999 1.1005 1.0995 1.1026 1.1007 1.1010 1.1025 1.0945 1.0653 1.0645 0.0014 0.0017 0.0031 0.0102 0.0154 0.0060 0.0097 0.0283 0.0378 0.0606 0.0704 0.0150 0.0549 0.0984 0.0630 0.0390 0.1157 0.0986 0.2022 0.1865 0.3224 0.2247 0.2541 0.4025 0.2199 0.2831 0.8318 0.3627 0.2712 0.9573 0.6218 1.0247 0.4848 0.9926 0.1881 1.5281 0.9302 0.7346 1.0495 1.1232 1.3093 0.3683 1.1943 1.7629 2.0380 2.3779 1.4168 2.7366 1.8146 2.5778 1.8653 1.5841 1.4787 1.8471 0.8731 1.0528 1.3869 2.7855 0.7512 0.8019 2.7661 2.2251 1.7879 1.6662 4.9351 1.5921 2.8950 2.4834 2.6940 1.3583 0.9882 1.5269 0.9843 1.1055 2.1857 2.4256 1.0376 3.3765 1.6389 1.3656 1.3158 1.5496 1.5671 1.2024 1.5627 1.3018 1.7297 1.4554 2.0953 1.5852 2.1565 1.4679 1.8484 1.4100 2.7087 1.8281 1.3020 1.3062 1.3614 1.3533 1.3893 1.3387 1.3743 11.1619 11.6871 16.1545 35.7178 5.6844 5.7187 5.4709 5.7465 5.5133 5.8258 5.5435 5.8303 5.7574 6.2130 6.2363 6.2573 6.2959 6.3115 6.3999 6.4296 6.5529 7.0399 7.4568 0.1445 0.9489 0.8747 0.5722 1.5118 0.6180 0.9088 1.2624 0.9404 3.3528 7.2779 0.4591 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