Gaussian 09 GINC-KIMIK2022 CBGUSER 000271679 EM64L-G09RevD.01 15-Mar-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 408.2548999999998 0 1 AuxInfo=1/0/N:27,28,25,26,18,19,15,16,22,24,17,14,23,29,13,20,21,12,11,8,9,10,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(16,17)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,22.1,23.1,24.1,25.1,26.1/rA:51SO1O1OOO1O1O1OO1NNCC3C3C3C3C3C3C3C3CC3CCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;s1;;s11;s1;s14;s14;s12;s15s17;s16s17;s4s6s13;s5s7s13;;s8s12s22;s22;s4;s5;s25;s26;s9s10s24;s13;s11;s15;s16;s18;s19;s12;s22;s22;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-908.inp" -scrdir="/scratch/" chk=000271679.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 000271679 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 32 16 16 16 16 16 16 16 16 16 14 14 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 2 2 0 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 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 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 R48 R49 R50 R51 1 1 1 1 4 4 5 5 6 7 8 9 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 22 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 2 3 11 14 20 25 21 26 20 21 23 29 51 29 13 31 17 23 36 20 21 30 15 16 18 32 19 33 18 19 34 35 23 24 37 38 29 39 40 27 41 42 28 43 44 45 46 47 48 49 50 1.4488 1.446 1.7371 1.7152 1.3724 1.4674 1.364 1.4694 1.2025 1.2045 1.2117 1.3743 0.9964 1.2082 1.4644 1.035 1.4252 1.4204 1.0248 1.5382 1.5355 1.1413 1.4003 1.4021 1.3933 1.1006 1.3904 1.0989 1.4064 1.4158 1.0962 1.0874 1.5166 1.5275 1.1171 1.1116 1.499 1.1198 1.1146 1.5122 1.1057 1.1045 1.512 1.1043 1.1059 1.1015 1.0983 1.097 1.0967 1.1013 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 11 20 21 29 1 1 13 17 17 23 11 11 11 20 20 21 1 1 15 14 14 18 14 14 19 12 12 18 15 15 17 16 16 17 4 4 6 5 5 7 23 23 23 24 24 37 8 8 12 22 22 22 29 29 39 4 4 4 27 27 41 5 5 5 28 28 43 25 25 25 45 45 46 26 26 26 48 48 49 9 9 10 1 1 1 1 1 1 4 5 9 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 3 11 14 11 14 14 25 26 51 13 31 31 23 36 36 20 21 30 21 30 30 15 16 16 18 32 32 19 33 33 18 19 19 17 34 34 17 35 35 6 13 13 7 13 13 24 37 38 37 38 38 12 22 22 29 39 40 39 40 40 27 41 42 41 42 42 28 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 10 24 24 120.9818 105.1667 110.4225 105.8814 109.3957 103.3525 118.1712 118.0923 112.809 118.1447 119.1915 112.8072 126.0557 115.5456 118.3932 106.7786 111.5176 111.6212 110.1143 108.8081 107.9766 120.5819 119.6492 119.7675 120.6099 120.3503 119.0377 120.5917 119.8228 119.5855 122.6163 117.0881 120.2953 119.4212 119.9973 120.5808 119.3136 119.6694 121.0169 123.5992 107.0278 129.373 124.5587 108.2483 127.1832 110.4262 110.1685 111.3182 109.7475 109.9647 105.0859 122.3305 124.4333 113.2336 110.8349 110.7851 111.3324 109.6123 110.558 103.4884 110.3567 100.4892 108.0449 113.5165 112.7502 110.887 109.7836 108.2683 100.2857 113.0317 113.5501 111.0585 111.2449 112.0094 111.4093 107.0508 107.3792 107.4985 111.518 111.394 111.6914 107.3636 107.6806 106.9485 120.201 109.6393 130.159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 3 3 14 14 2 2 3 3 11 11 25 25 20 20 20 26 26 21 21 21 51 51 1 1 1 31 31 31 23 23 36 36 17 17 36 36 11 11 21 21 30 30 11 11 20 20 30 30 1 1 16 16 1 1 15 15 14 14 32 32 14 14 33 33 12 12 19 19 12 12 18 18 24 24 37 37 38 38 23 23 23 37 37 37 38 38 38 22 22 39 39 40 40 4 4 4 41 41 41 42 42 42 5 5 5 43 43 43 44 44 44 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 11 11 11 11 11 11 14 14 14 14 14 14 20 20 25 25 25 21 21 26 26 26 29 29 13 13 13 13 13 13 17 17 17 17 23 23 23 23 20 20 20 20 20 20 21 21 21 21 21 21 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 29 29 29 29 29 29 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 13 31 13 31 13 31 15 16 15 16 15 16 6 13 27 41 42 7 13 28 43 44 10 24 20 21 30 20 21 30 18 19 18 19 8 22 8 22 4 6 4 6 4 6 5 7 5 7 5 7 18 32 18 32 19 33 19 33 17 34 17 34 17 35 17 35 15 34 15 34 16 35 16 35 8 12 8 12 8 12 29 39 40 29 39 40 29 39 40 9 10 9 10 9 10 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 -9.6073 133.7562 -138.7779 4.5856 106.2364 -110.4001 47.6105 -131.9668 -176.8746 3.5481 -64.4331 115.9896 0.7472 -179.3434 73.5193 -166.3799 -50.1701 0.1123 179.0473 -75.8747 47.9453 164.3352 -0.6947 179.0173 -122.7809 116.8897 -3.9827 91.6305 -28.6988 -149.5712 3.8003 -176.3957 -177.0708 2.7332 1.104 -179.4567 -178.0026 1.4367 94.4739 -85.6237 -144.3009 35.6014 -26.1401 153.7622 -168.2946 10.6045 73.3559 -107.745 -45.3159 133.5833 -179.2486 1.2774 0.3282 -179.1458 179.2258 -0.7664 -0.355 179.6528 -0.1287 179.5788 179.3521 -0.9403 0.1814 -179.9568 -179.8264 0.0354 179.7519 0.0461 -0.0459 -179.7517 -179.7891 0.3511 0.0197 -179.8402 -6.7518 173.8226 114.6401 -64.7855 -129.1939 51.3805 164.6762 42.7662 -71.8206 43.0351 -78.875 166.5382 -72.0916 165.9983 51.4115 168.2124 -12.1133 -69.1938 110.4805 44.2652 -136.0605 -67.614 52.1533 172.6068 -179.5286 -59.7613 60.6922 53.3073 173.0747 -66.4718 -170.7499 69.3162 -50.2075 68.2593 -51.6746 -171.1983 -59.4178 -179.3517 61.1246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 306 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 51 51 51 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= 24753 NPrTT= 125924 LenC2= 18150 LenP2D= 53980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 4.79D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00244 0.00298 0.00491 0.00555 0.00600 0.00614 0.00750 0.00800 0.00837 0.01122 0.01293 0.01351 0.01385 0.01418 0.01770 0.01858 0.01962 0.02018 0.02042 0.02054 0.02076 0.02096 0.02120 0.02134 0.02149 0.02158 0.02340 0.02886 0.03801 0.04046 0.04124 0.04490 0.04666 0.05144 0.05192 0.05347 0.05451 0.05495 0.05541 0.05650 0.05681 0.05707 0.05887 0.05899 0.06381 0.06701 0.09151 0.09446 0.10705 0.10916 0.11100 0.11618 0.11805 0.12658 0.12817 0.13042 0.13747 0.13788 0.15709 0.15846 0.15976 0.15995 0.16000 0.16001 0.16001 0.16002 0.16006 0.16023 0.16063 0.16183 0.17477 0.17892 0.18707 0.19867 0.21220 0.21797 0.21975 0.21994 0.22114 0.22351 0.23013 0.23525 0.24052 0.24556 0.24736 0.24913 0.24988 0.24998 0.25006 0.25015 0.25133 0.25316 0.25793 0.26146 0.27683 0.28474 0.28839 0.29557 0.29659 0.30445 0.30574 0.31147 0.31435 0.31670 0.31803 0.31975 0.32264 0.32409 0.32568 0.33047 0.33064 0.33199 0.33237 0.33532 0.33559 0.33640 0.33809 0.33831 0.33906 0.34026 0.34062 0.34308 0.35101 0.35921 0.37372 0.38403 0.40680 0.41634 0.41752 0.42352 0.43573 0.44060 0.44550 0.45250 0.45921 0.47215 0.48391 0.49816 0.50586 0.50928 0.56854 0.94435 0.97052 1.00390 1.01685 1.03171 RFO step: Lambda=-1.75806932D-07. 1 2 3 0.00168081 0.00000154 0.00000000 0.00000097 0.00000011 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 R47 R48 R49 R50 R51 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 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 3.08888 3.07640 3.58406 3.54065 2.62344 2.83938 2.59554 2.84065 2.35898 2.36704 2.39148 2.64467 1.88194 2.36563 2.79000 1.97327 2.68442 2.64266 1.93395 2.91349 2.90491 2.10205 2.65199 2.65261 2.66324 2.06803 2.65825 2.06812 2.69081 2.68925 2.06152 2.07270 2.89849 2.90563 2.09493 2.09105 2.86103 2.09442 2.08552 2.89124 2.08124 2.08646 2.89080 2.08570 2.08042 2.08365 2.08535 2.08962 2.08961 2.08356 2.08508 2.13715 1.84992 1.89107 1.88672 1.87888 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0.00007 0.00015 -0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00006 -0.00001 0.00004 0.00000 -0.00002 -0.00004 0.00001 0.00002 -0.00001 0.00005 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00009 -0.00001 -0.00002 0.00007 0.00004 0.00002 0.00010 0.00005 0.00009 -0.00004 0.00021 0.00003 -0.00026 0.00011 0.00015 0.00002 0.00003 -0.00004 0.00010 -0.00015 0.00003 -0.00018 0.00010 0.00008 -0.00004 -0.00009 0.00013 -0.00004 0.00004 0.00000 -0.00019 0.00011 0.00009 -0.00004 0.00004 -0.00001 -0.00005 0.00004 0.00001 -0.00003 -0.00005 0.00009 -0.00008 -0.00001 0.00009 -0.00013 0.00007 0.00007 0.00002 -0.00004 0.00001 -0.00016 0.00008 0.00004 -0.00011 0.00000 -0.00001 0.00000 0.00024 -0.00011 -0.00016 -0.00002 -0.00001 0.00005 0.00011 0.00001 0.00010 0.00000 -0.00020 0.00007 0.00000 -0.00001 0.00005 0.00001 0.00000 -0.00009 0.00001 0.00001 -0.00004 0.00003 0.00004 -0.00003 0.00002 -0.00002 -0.00002 0.00009 -0.00007 -0.00041 -0.00026 -0.00034 -0.00020 -0.00043 -0.00028 -0.00196 -0.00184 -0.00206 -0.00194 -0.00196 -0.00183 -0.00035 -0.00080 0.00042 0.00039 0.00039 -0.00029 0.00014 -0.00003 0.00013 0.00003 -0.00015 -0.00013 -0.00035 -0.00051 -0.00054 -0.00061 -0.00076 -0.00080 -0.00013 -0.00014 -0.00013 -0.00014 0.00096 -0.00062 0.00096 -0.00062 0.00069 0.00024 0.00080 0.00035 0.00080 0.00035 0.00146 0.00187 0.00135 0.00176 0.00145 0.00187 0.00009 -0.00013 -0.00004 -0.00026 -0.00004 0.00007 0.00009 0.00020 -0.00004 -0.00017 0.00018 0.00005 -0.00006 -0.00005 -0.00017 -0.00016 0.00006 0.00018 0.00007 0.00019 0.00000 -0.00002 -0.00001 -0.00002 -0.00073 0.00083 -0.00073 0.00083 -0.00064 0.00092 0.00204 0.00211 0.00226 0.00201 0.00208 0.00223 0.00201 0.00208 0.00223 -0.00200 -0.00198 -0.00207 -0.00205 -0.00208 -0.00206 -0.00018 -0.00025 -0.00022 -0.00008 -0.00015 -0.00013 -0.00022 -0.00029 -0.00027 -0.00004 0.00001 -0.00001 -0.00016 -0.00012 -0.00014 -0.00022 -0.00017 -0.00019 -0.00006 -0.00008 0.00048 0.00040 -0.00009 0.00000 0.00011 -0.00004 -0.00003 -0.00006 -0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00004 0.00001 0.00004 0.00000 0.00010 0.00003 0.00014 -0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00003 0.00000 -0.00004 -0.00003 0.00001 0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00003 -0.00003 0.00008 0.00005 -0.00005 0.00007 0.00002 0.00007 -0.00014 0.00002 -0.00001 -0.00012 0.00003 0.00008 -0.00004 0.00004 0.00000 0.00013 -0.00016 0.00002 -0.00018 0.00008 0.00010 -0.00005 -0.00007 0.00012 -0.00006 0.00005 0.00000 -0.00010 0.00003 0.00007 -0.00003 0.00004 -0.00001 -0.00003 0.00003 0.00001 0.00001 -0.00006 0.00006 -0.00007 -0.00003 0.00010 -0.00012 0.00010 0.00007 0.00002 -0.00006 0.00000 -0.00010 0.00003 0.00000 -0.00011 -0.00003 -0.00002 0.00000 0.00024 -0.00009 -0.00011 -0.00002 -0.00001 0.00003 0.00010 0.00000 0.00011 0.00000 -0.00016 0.00007 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-0.00016 -0.00022 -0.00026 -0.00026 0.00002 0.00003 0.00000 -0.00010 -0.00008 -0.00012 -0.00011 -0.00010 -0.00013 3.08882 3.07632 3.58454 3.54105 2.62335 2.83939 2.59565 2.84061 2.35895 2.36698 2.39146 2.64465 1.88196 2.36562 2.78999 1.97332 2.68443 2.64270 1.93396 2.91360 2.90494 2.10219 2.65196 2.65257 2.66324 2.06804 2.65826 2.06812 2.69076 2.68924 2.06155 2.07270 2.89845 2.90560 2.09494 2.09107 2.86101 2.09445 2.08553 2.89123 2.08125 2.08646 2.89080 2.08571 2.08044 2.08365 2.08533 2.08962 2.08961 2.08354 2.08508 2.13713 1.84989 1.89104 1.88680 1.87894 1.78972 2.02890 2.04062 1.90928 1.96489 1.83774 1.93748 2.24806 2.01402 2.02089 1.88669 1.93581 1.90721 1.93981 1.89428 1.89941 2.07870 2.05060 2.15376 2.07020 2.10765 2.10534 2.05574 2.10030 2.12706 2.14170 2.04551 2.09595 2.08694 2.11239 2.08385 2.10376 2.08303 2.09639 2.17813 1.90873 2.19609 2.19296 1.93084 2.15938 1.94309 1.89509 1.93903 1.89494 1.93359 1.85505 2.15648 2.14039 1.98588 1.95437 1.89920 1.96040 1.89371 1.90684 1.84502 1.93257 1.80307 1.88674 1.96278 1.94813 1.92402 1.92896 1.88660 1.80024 1.95166 1.96357 1.92570 1.93500 1.93911 1.91019 1.90077 1.88853 1.88897 1.90974 1.93681 1.93715 1.88801 1.88847 1.90237 2.13150 1.93857 2.21294 0.06895 2.18223 -2.25085 -0.13757 2.05042 -2.11948 0.66761 -2.45769 3.01209 -0.11321 -1.28341 1.87447 0.06844 -3.05064 1.44842 -2.72965 -0.69063 0.03090 -3.11405 -1.48432 0.65674 2.69624 -0.02326 3.09974 -2.22286 1.92959 -0.16439 2.00506 -0.12567 -2.21965 0.05103 -3.09806 -3.11404 0.02005 -0.02386 3.08693 3.14129 -0.03110 1.42841 -1.69038 -2.72651 0.43790 -0.63833 2.52607 -3.05966 0.07864 1.12408 -2.02080 -0.96104 2.17727 -3.12533 0.01751 -0.00105 -3.14139 3.12233 -0.00540 -0.00221 -3.12994 0.00114 3.14037 3.14148 -0.00248 0.00539 -3.13854 3.13289 -0.01104 3.13590 -0.00337 0.00201 -3.13725 -3.13969 0.00426 -0.00539 3.13856 -0.42992 2.74215 1.65525 -1.45586 -2.59393 0.57814 2.75347 0.66020 -1.37644 0.66820 -1.42507 2.82149 -1.36263 2.82728 0.79065 2.89234 -0.26891 -1.29436 1.82756 0.70917 -2.45209 -1.13348 0.98277 3.06779 -3.14076 -1.02451 1.06051 0.96941 3.08566 -1.11251 -3.05698 1.14410 -0.97409 1.12360 -0.95851 -3.07669 -1.05501 -3.13711 1.02789 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000015 0.006971 0.001681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.710866e-07 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 R48 R49 R50 R51 1 1 1 1 4 4 5 5 6 7 8 9 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 22 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 2 3 11 14 20 25 21 26 20 21 23 29 51 29 13 31 17 23 36 20 21 30 15 16 18 32 19 33 18 19 34 35 23 24 37 38 29 39 40 27 41 42 28 43 44 45 46 47 48 49 50 1.6346 1.628 1.8966 1.8736 1.3883 1.5025 1.3735 1.5032 1.2483 1.2526 1.2655 1.3995 0.9959 1.2518 1.4764 1.0442 1.4205 1.3984 1.0234 1.5418 1.5372 1.1124 1.4034 1.4037 1.4093 1.0944 1.4067 1.0944 1.4239 1.4231 1.0909 1.0968 1.5338 1.5376 1.1086 1.1065 1.514 1.1083 1.1036 1.53 1.1013 1.1041 1.5297 1.1037 1.1009 1.1026 1.1035 1.1058 1.1058 1.1026 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 2 2 2 3 3 11 20 21 29 1 1 13 17 17 23 11 11 11 20 20 21 1 1 15 14 14 18 14 14 19 12 12 18 15 15 17 16 16 17 4 4 6 5 5 7 23 23 23 24 24 37 8 8 12 22 22 22 29 29 39 4 4 4 27 27 41 5 5 5 28 28 43 25 25 25 45 45 46 26 26 26 48 48 49 9 9 10 1 1 1 1 1 1 4 5 9 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 3 11 14 11 14 14 25 26 51 13 31 31 23 36 36 20 21 30 21 30 30 15 16 16 18 32 32 19 33 33 18 19 19 17 34 34 17 35 35 6 13 13 7 13 13 24 37 38 37 38 38 12 22 22 29 39 40 39 40 40 27 41 42 41 42 42 28 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 10 24 24 122.4497 105.9926 108.3502 108.101 107.6521 102.5465 116.2432 116.9176 109.3896 112.5879 105.2937 111.0098 128.811 115.3931 115.7837 108.1013 110.9113 109.2748 111.1355 108.5435 108.8271 119.1115 117.486 123.3954 118.6165 120.7636 120.6199 117.7885 120.3353 121.8713 122.7157 117.1977 120.0852 119.5748 121.0285 119.3966 120.5387 119.3471 120.114 124.797 109.3656 125.823 125.6513 110.6307 123.7176 111.3379 108.5748 111.0939 108.5711 110.7896 106.2866 123.563 122.6339 113.7825 111.9833 108.8176 112.3238 108.5014 109.2403 105.7169 110.7344 103.3096 108.1026 112.4573 111.614 110.2383 110.515 108.0942 103.1551 111.8179 112.5048 110.336 110.8648 111.1028 109.4459 108.9093 108.2042 108.2297 109.4217 110.969 110.9893 108.1756 108.2018 108.9983 122.1267 111.067 126.7963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 14 14 2 2 3 3 11 11 25 25 20 20 20 26 26 21 21 21 51 51 1 1 1 31 31 31 23 23 36 36 17 17 36 36 11 11 21 21 30 30 11 11 20 20 30 30 1 1 16 16 1 1 15 15 14 14 32 32 14 14 33 33 12 12 19 19 12 12 18 18 24 24 37 37 38 38 23 23 23 37 37 37 38 38 38 22 22 39 39 40 40 4 4 4 41 41 41 42 42 42 5 5 5 43 43 43 44 44 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 11 11 11 11 11 11 14 14 14 14 14 14 20 20 25 25 25 21 21 26 26 26 29 29 13 13 13 13 13 13 17 17 17 17 23 23 23 23 20 20 20 20 20 20 21 21 21 21 21 21 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 29 29 29 29 29 29 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 13 31 13 31 13 31 15 16 15 16 15 16 6 13 27 41 42 7 13 28 43 44 10 24 20 21 30 20 21 30 18 19 18 19 8 22 8 22 4 6 4 6 4 6 5 7 5 7 5 7 18 32 18 32 19 33 19 33 17 34 17 34 17 35 17 35 15 34 15 34 16 35 16 35 8 12 8 12 8 12 29 39 40 29 39 40 29 39 40 9 10 9 10 9 10 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 3.9573 125.0437 -128.9572 -7.8708 117.4913 -121.4223 38.3671 -140.703 172.6969 -6.3732 -73.422 107.5079 3.926 -174.7569 82.9689 -156.4155 -39.5871 1.7889 -178.4275 -85.0644 37.6009 154.4616 -1.3182 177.6044 -127.3388 110.5886 -9.385 114.8991 -7.1734 -127.147 2.926 -177.5007 -178.4155 1.1577 -1.4478 176.9356 179.8982 -1.7185 81.8209 -96.8452 -156.2444 25.0895 -36.6005 144.7334 -175.322 4.4666 64.3931 -115.8184 -55.0818 124.7068 -179.0704 1.0132 -0.0584 -179.9748 178.896 -0.3168 -0.1309 -179.3438 0.0671 179.9387 179.9836 -0.1448 0.3111 -179.8236 179.5111 -0.6236 179.6733 -0.2004 0.1119 -179.7618 -179.8925 0.2432 -0.3074 179.8283 -24.5377 157.0619 94.9334 -83.4669 -148.5324 33.0672 157.648 37.7077 -78.9905 38.1746 -81.7657 161.5361 -78.1851 161.8746 45.1764 165.8457 -15.2938 -74.0294 104.8311 40.7634 -140.3761 -64.932 56.3226 175.785 -179.9452 -58.6906 60.7718 55.5557 176.8103 -63.7273 -175.1529 65.5504 -55.8111 64.3832 -54.9135 -176.275 -60.4408 -179.7376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 408.2548999999998 AuxInfo=1/0/N:27,28,25,26,18,19,15,16,22,24,17,14,23,29,13,20,21,12,11,8,9,10,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(16,17)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,22.1,23.1,24.1,25.1,26.1/rA:51SO1O1OOO1O1O1OO1NNCC3C3C3C3C3C3C3C3CC3CCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;s1;;s11;s1;s14;s14;s12;s15s17;s16s17;s4s6s13;s5s7s13;;s8s12s22;s22;s4;s5;s25;s26;s9s10s24;s13;s11;s15;s16;s18;s19;s12;s22;s22;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3422961 0.0539653 0.0485999 -18.77402 -18.77356 -18.77109 -18.75657 -18.75338 -14.06488 -14.02038 -10.05102 -10.03696 -10.03634 -10.03626 -9.98358 -9.97055 -9.96165 -9.96028 -9.94490 -9.93893 -9.93771 -9.93546 -9.93500 -9.93347 -9.92304 -9.89067 -9.89014 -7.93756 -5.95752 -5.95454 -5.95288 -1.09825 -1.04919 -1.04253 -1.03660 -1.01385 -0.97525 -0.96100 -0.96048 -0.95888 -0.88967 -0.85698 -0.81657 -0.76086 -0.74368 -0.72581 -0.71253 -0.71123 -0.68379 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1.28081 1.32360 1.35556 1.36671 1.39804 1.43633 1.47057 1.49834 1.53967 1.57030 1.65157 1.67842 1.67873 1.69344 1.69414 1.75179 1.79149 5.06264 5.10761 5.22405 7.45965 22.28185 22.36676 22.37224 22.42964 22.48245 22.49034 22.49935 22.54986 22.56044 22.57534 22.61916 22.62323 22.63431 22.63942 22.64424 22.70984 22.78390 31.48051 31.48501 41.44093 41.50096 41.50895 41.51821 41.52312 41.52439 41.53831 41.55212 41.56387 191.73163 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 5.6568 1.4340 -0.0632 5.8360 -151.2062 -168.5148 -189.9644 -22.0398 0.9775 -5.0627 18.6890 1.3803 -20.0693 -22.0398 0.9775 -5.0627 93.3087 -74.0666 -15.5941 27.5600 120.8408 -93.2030 17.3527 -34.9172 -1.3613 49.4016 -17752.6970 -3281.8054 -856.2022 962.1315 -313.5707 784.9049 -266.1209 -240.9504 -260.5768 -4155.7461 -4089.8944 -750.5520 90.6035 -20.0831 403.0405 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 0 0 0 408.2548999999998 AuxInfo=1/0/N:27,28,25,26,18,19,15,16,22,24,17,14,23,29,13,20,21,12,11,8,9,10,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(16,17)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,22.1,23.1,24.1,25.1,26.1/rA:51SO1O1OOO1O1O1OO1NNCC3C3C3C3C3C3C3C3CC3CCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;s1;;s11;s1;s14;s14;s12;s15s17;s16s17;s4s6s13;s5s7s13;;s8s12s22;s22;s4;s5;s25;s26;s9s10s24;s13;s11;s15;s16;s18;s19;s12;s22;s22;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3372869 0.0490030 0.0447391 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= 310 310 311 311 311 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 24753 NPrTT= 125924 LenC2= 17648 LenP2D= 52156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 5.78D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 307 307 307 307 307 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1842.59877605708 -1842.31586849182 0.282907565260 -1843.21790557334 -0.902037081521 -1843.30524085264 -0.087335279301 -1843.50997761967 -0.204736767031 -1843.53248329954 -0.022505679866 -1843.53717437611 -0.004691076576 -1843.53744455903 -0.000270182913 -1843.53750515754 -0.000060598518 -1843.53750955144 -0.000004393896 -1843.53759168618 -0.000082134741 -1843.53759599491 -0.000004308726 -1843.53759391424 0.000002080666 -1843.53759660010 -0.000002685858 -1843.53759664839 -0.000000048285 -1843.53759665091 -0.000000002521 -1843.53759665098 -0.000000000075 -1843.53759665105 -0.000000000065 -1843.53759665103 0.000000000017 -1843.53759665 19 1.838475397363e+03 -1.031820507038e+04 3.641768398155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373648 IEndB= 373648 NGot= 939524096 MDV= 939284395 LenX= 939284395 LenY= 939166990 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. 2.22554088e+00 5.64184395e-01 -2.48743861e-02 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 16 8 8 8 8 8 8 8 8 8 7 7 6 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 0.046995935 0.068276823 0.082784076 -0.043026669 0.068527538 -0.165470872 -0.062033535 -0.167390982 0.053523102 0.001530511 -0.005657529 -0.017802283 0.013303450 0.009909283 -0.009174403 -0.016190235 0.026096493 0.064804964 -0.033845870 -0.042170200 0.044892260 -0.016938340 0.069591777 -0.017874917 0.014379647 0.022791948 -0.015674547 0.010136692 -0.050980391 0.047497448 -0.018625734 0.031159055 0.023767839 -0.002266543 0.005393188 -0.002201014 0.001815706 0.000990891 -0.007787326 0.064169331 -0.000461948 0.006742088 -0.009670800 0.009682232 -0.007544295 -0.011885277 -0.015378718 0.004420007 0.019166023 -0.008545208 0.005260086 0.002238587 0.012877431 -0.005027318 0.002338201 0.005195532 -0.001612000 0.001032012 -0.021640316 -0.058649374 0.036373416 0.026307913 -0.036451623 0.006281330 -0.006464708 0.005956449 0.007705721 -0.074886179 0.018185178 -0.009698819 0.006479748 -0.005210673 0.003731181 0.005700725 -0.007358808 0.000097481 0.012059150 0.000573916 0.005629195 -0.003323588 0.011450815 -0.006859523 -0.009761400 -0.003378051 -0.008104433 0.036427842 -0.034811635 -0.001056963 -0.004862993 0.021802181 0.004953633 -0.006804491 -0.006343095 0.001499484 -0.004003868 0.000865949 -0.000285427 0.002638517 -0.000947050 -0.001792443 -0.005024049 0.001560244 0.003409593 -0.004233885 0.001740362 0.001849250 0.002729011 -0.000697090 -0.001183587 0.002292623 -0.004718522 -0.002662022 0.002022981 0.000842221 0.003346472 -0.007540899 -0.000468289 0.002546077 -0.001832019 0.006667126 0.002791215 0.005134533 0.005170476 0.002179005 0.001431665 0.000634072 -0.002731772 0.000693795 -0.000476584 -0.007458790 -0.001480343 0.002727879 -0.001512423 0.001418060 0.000435323 0.001218098 -0.001207376 -0.003214182 0.003547848 0.004649448 -0.000236406 -0.004805444 0.003448673 0.000628836 0.000128575 -0.000297093 0.002196864 0.002094661 0.002639829 -0.003517775 -0.003853679 -0.002618522 0.001518370 0.167390982 0.029139506 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1843.63180699750 -1843.63182484222 -0.000017844726 -1843.63181894657 0.000005895648 -1843.63182646735 -0.000007520781 -1843.63206011042 -0.000233643063 -1843.63206316643 -0.000003056013 -1843.63205647828 0.000006688155 -1843.63206448597 -0.000008007699 -1843.63206479884 -0.000000312863 -1843.63206480582 -0.000000006982 -1843.63206480611 -0.000000000288 -1843.63206480611 -0.000000000007 -1843.63206480623 -0.000000000118 -1843.63206481 13 1.836038716314e+03 -1.011460711125e+04 3.541843335052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373648 IEndB= 373648 NGot= 939524096 MDV= 939284395 LenX= 939284395 LenY= 939166990 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. (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 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0.457118 0.462970 0.466847 0.471737 0.476583 0.485924 0.487158 0.495875 0.497973 0.509814 0.515441 0.523113 0.531677 0.544106 0.561484 0.571195 0.584460 0.590322 0.598693 0.602885 0.608098 0.616210 0.621195 0.638843 0.642786 0.651185 0.655155 0.682120 0.687590 0.699758 0.719418 0.733552 0.735741 0.745095 0.753030 0.759963 0.764893 0.778836 0.783750 0.789144 0.793085 0.806118 0.813117 0.815638 0.822914 0.829687 0.832252 0.839597 0.853960 0.867197 0.870816 0.877404 0.879154 0.886666 0.904752 0.911551 0.917092 0.922927 0.935832 0.946695 0.948834 0.958603 0.980608 0.982488 0.986791 0.996687 1.007886 1.031117 1.035009 1.058339 1.062212 1.074840 1.078355 1.081467 1.092540 1.103661 1.108914 1.127278 1.142218 1.150725 1.165920 1.180204 1.193911 1.206087 1.223843 1.240757 1.255118 1.301463 1.323583 1.339288 1.370786 1.396464 1.418325 1.464380 1.485486 1.552467 1.605095 1.663934 1.666851 1.681264 1.702073 1.726774 1.777408 5.055204 5.090484 5.175189 7.408097 22.261241 22.348086 22.349452 22.424736 22.468571 22.479423 22.486998 22.523465 22.548630 22.572331 22.602296 22.607555 22.611794 22.630566 22.635983 22.691812 22.754989 31.459349 31.472697 41.422288 41.435850 41.445928 41.493203 41.502837 41.509329 41.526146 41.528976 41.548285 191.652974 121.098125 29.116085 29.115442 29.115576 29.117293 29.117115 29.118930 29.118602 29.116711 29.117160 22.044448 22.047455 15.958132 15.956320 15.956870 15.957941 15.957095 15.954680 15.952939 15.959617 15.959618 15.954464 15.954556 15.954066 15.955818 15.955679 15.954134 15.956785 15.956632 18.407164 17.468943 17.475858 17.476649 2.511385 2.461084 2.516340 2.456923 2.558202 2.853883 2.802057 2.818849 2.102909 2.837033 1.976731 1.594305 1.530673 1.829700 1.636860 1.627970 1.552692 1.849443 1.694124 2.112034 1.655060 1.580879 1.706853 1.849018 1.799799 1.663354 1.629001 1.292925 1.575391 1.633782 1.444694 1.522407 1.665592 1.161786 1.934329 1.566656 1.876506 1.858205 1.721907 1.758445 1.593610 1.523389 1.546922 1.514586 1.670367 1.903179 1.515637 2.170144 1.671850 1.587502 1.689870 1.932459 1.373820 1.492179 1.407548 1.610419 1.459233 1.910014 1.497084 1.416894 1.419765 1.423552 1.459636 1.739681 1.736787 1.710970 2.404916 2.079506 2.297468 2.322454 1.346740 2.133341 2.289479 2.237568 2.412387 2.257567 2.384520 2.403921 1.825981 2.099727 2.904835 2.208633 1.441374 2.284338 2.381650 2.507475 2.407867 2.492189 2.730384 2.739386 1.364670 1.532049 2.298864 2.231228 1.333494 1.702999 1.506302 1.424973 1.367512 1.142768 1.168722 1.344258 1.266157 1.993032 1.845391 1.678730 1.743258 1.591776 1.633105 1.309894 1.195898 1.580671 1.528056 1.626642 1.219499 1.376735 1.379987 1.226168 1.673372 1.617040 1.581810 1.364731 1.618837 1.439550 1.816939 1.766093 1.527381 1.368827 1.776107 1.616285 1.285741 1.492091 1.502288 1.393013 1.472836 1.413217 1.427371 2.013899 1.636810 1.477464 1.442660 1.464095 1.657305 1.614650 1.726169 1.855538 1.810464 2.126722 1.805883 1.759918 1.627133 1.913315 1.792650 1.774929 1.573143 1.639798 2.103241 1.874307 1.777551 2.017744 2.313674 2.278716 1.891713 2.309216 2.025747 2.124216 2.190989 1.985626 1.907389 2.295147 2.061294 2.312027 2.131651 1.843289 2.043811 3.079920 2.215514 2.038376 2.259666 2.884326 2.733920 2.577562 2.549145 2.308871 2.504037 2.379175 2.267294 2.368057 2.250443 2.912411 2.533729 2.533969 2.178480 2.439644 2.379848 2.393747 2.397687 2.290426 2.563120 2.314460 2.551954 2.666130 2.603272 2.569408 2.484134 2.694875 2.519399 2.555001 2.616737 2.747143 2.624795 2.665442 2.710954 2.703288 2.724375 2.706140 2.791028 2.813878 2.768667 2.656517 2.734578 2.719791 2.779735 2.853011 2.705480 2.839555 2.813641 2.856933 2.862300 2.846562 2.730170 2.846538 2.904771 2.887108 2.852891 2.880723 2.830791 2.960125 2.972813 2.767144 2.936948 3.027013 2.891439 2.778708 2.639786 2.682836 2.646866 2.720385 2.669080 2.737237 2.881127 2.789882 2.686097 2.688799 3.112423 2.680015 2.995303 3.028205 3.082191 2.777776 3.816313 2.970023 2.830431 3.216032 3.457312 3.627483 3.369253 4.426327 4.729476 4.640472 4.995543 5.138177 5.055713 4.994267 5.272646 5.339376 13.850045 13.860252 13.849256 29.762559 57.407810 57.406759 57.405130 57.403757 57.401279 57.404728 57.405199 57.408934 57.407391 57.401039 57.394436 57.381002 57.381421 57.392076 57.377277 57.397694 57.385157 80.071970 80.072141 105.854943 105.855052 105.851663 105.849326 105.848471 105.842983 105.841658 105.845004 105.840386 495.431969 1.836038716314D+03 PT12822.600S 2018-03-15T15:20:24.000+01:00 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74090 1.22758 0.97499 1.00598 1.15237 0.40033 1.80079 1.79943 1.79919 0.20801 0.20783 0.20817 0.76267 0.74349 0.73829 0.46575 0.31299 0.33526 1.13253 0.85906 0.95663 1.02465 1.23242 1.17279 1.00779 0.44459 0.42032 0.29326 1.13252 0.85903 0.95799 1.01553 1.21406 1.01075 1.19117 0.44169 0.29757 0.44011 1.13234 0.85931 0.94727 0.88704 1.07721 1.15941 1.20694 0.24750 0.36390 0.39324 1.13234 0.85932 0.94883 0.87943 1.07966 1.14312 1.22136 0.26002 0.30478 0.41665 1.13244 0.85920 0.97527 0.82647 1.22683 1.10914 1.07924 0.40902 0.34279 0.22518 1.13245 0.85921 0.97483 0.83257 1.22049 1.13519 1.05581 0.33737 0.33894 0.30652 1.13242 0.85926 0.97012 0.84154 1.30691 1.09346 1.02118 0.40719 0.22476 0.35665 1.13231 0.85943 0.95087 0.87702 1.01883 1.20803 1.23943 0.22270 0.43262 0.47232 1.13245 0.85923 0.97440 0.83018 1.26959 1.09303 1.04931 0.40873 0.30747 0.28610 1.15927 0.83104 0.81074 0.81763 1.17657 0.91640 0.98466 0.49324 0.19861 0.29460 1.15916 0.83108 0.82161 0.76985 0.96557 0.99338 1.15154 0.13705 0.18365 0.47071 1.17427 0.81394 0.72084 0.71187 0.86398 0.79737 0.96290 0.07746 -0.02109 0.18739 1.17417 0.81387 0.74654 0.53255 0.85575 0.94918 0.88815 -0.09572 0.04440 0.21382 1.17437 0.81388 0.75610 0.55179 0.93298 0.93130 0.75522 -0.04725 0.07486 0.20107 1.17437 0.81401 0.75356 0.55116 0.93039 0.92858 0.76141 -0.01913 0.16415 0.19060 1.17441 0.81402 0.77007 0.31003 0.81586 0.94876 0.80424 -0.09457 -0.18388 0.14361 1.17430 0.81401 0.74974 0.55474 0.92850 0.93075 0.78792 0.01977 0.16111 0.22337 1.17430 0.81408 0.74665 0.55133 0.92431 0.90960 0.81327 0.14403 0.12780 0.24538 1.17456 0.81390 0.80811 0.19033 0.81218 0.81984 0.83989 0.06975 0.07853 0.07226 1.17452 0.81389 0.80287 0.22576 0.91493 0.78878 0.77824 0.05089 0.10176 0.12183 1.17420 0.81419 0.71922 0.67844 0.86029 0.90304 0.93642 0.09706 0.16078 0.23124 1.17452 0.81404 0.79146 0.24655 0.91484 0.84123 0.74117 0.04662 0.05294 0.13809 1.17420 0.81423 0.72416 0.64238 0.85526 0.91182 0.93367 0.06895 0.13999 0.21149 1.17442 0.81419 0.75332 0.58844 0.82089 0.82184 0.94450 0.09469 0.10825 0.14171 1.17443 0.81418 0.75396 0.59329 0.68326 0.92968 0.97272 0.03793 0.14641 0.15162 1.17417 0.81436 0.72485 0.69098 0.91003 0.92613 0.90541 0.17577 0.20464 0.17407 1.17419 0.81440 0.72728 0.67226 0.90913 0.91324 0.91599 0.18431 0.18630 0.18651 1.17461 0.81395 0.80975 0.20990 0.89535 0.77766 0.78854 0.10671 0.10687 0.13888 0.48115 0.18696 0.47126 0.16081 0.50449 0.20022 0.50646 0.20868 0.50188 0.17918 0.51755 0.24008 0.49519 0.18910 0.49939 0.22709 0.50580 0.24419 0.49456 0.21982 0.50068 0.23050 0.51505 0.26456 0.51208 0.25484 0.51149 0.25705 0.51457 0.26293 0.50794 0.23010 0.51209 0.23212 0.50995 0.26525 0.51020 0.26485 0.50819 0.23091 0.50939 0.25590 0.47033 0.15026 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 49 50 51 S O O O O O O O O O N N C 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 1.115982 -0.544045 -0.560425 -0.274171 -0.245497 -0.185593 -0.193391 -0.213499 -0.413562 -0.210499 -0.682765 -0.483606 -0.288937 -0.122696 -0.144318 -0.249105 0.497447 -0.344209 -0.450750 0.320650 0.226530 -0.574881 0.238530 -0.476143 -0.262241 -0.257476 -0.700406 -0.683622 0.177783 0.331896 0.367936 0.295297 0.284859 0.318940 0.242372 0.315706 0.273513 0.250018 0.285617 0.268819 0.220388 0.233077 0.231453 0.222498 0.261959 0.255788 0.224807 0.224947 0.260905 0.234707 0.379413 0.00000 -18.77830 -18.77536 -18.77364 -18.77316 -18.76916 -14.07431 -14.04124 -10.05464 -10.04563 -10.04314 -10.03694 -9.99013 -9.97458 -9.96632 -9.96471 -9.96421 -9.94600 -9.94395 -9.94283 -9.93910 -9.93555 -9.93230 -9.89786 -9.89777 -7.89738 -5.91730 -5.91556 -5.91445 -1.03207 -1.02666 -1.01797 -0.98293 -0.98224 -0.95187 -0.94880 -0.94341 -0.89549 -0.88947 -0.84753 -0.81340 -0.75550 -0.73103 -0.72049 -0.71441 -0.70970 -0.68210 -0.66374 -0.63415 -0.61051 -0.60360 -0.58902 -0.57856 -0.55363 -0.54302 -0.52616 -0.51768 -0.50443 -0.50020 -0.48404 -0.48100 -0.47339 -0.46433 -0.45871 -0.44313 -0.43340 -0.43193 -0.42663 -0.42656 -0.42091 -0.41910 -0.41447 -0.41360 -0.40703 -0.40421 -0.39781 -0.39372 -0.39233 -0.38557 -0.38139 -0.37215 -0.36759 -0.36320 -0.35733 -0.35063 -0.34838 -0.34461 -0.34384 -0.34145 -0.33150 -0.33065 -0.32969 -0.30494 -0.30393 -0.30364 -0.29132 -0.27630 -0.27117 -0.26620 -0.26109 -0.25809 -0.25318 -0.25184 -0.25061 -0.24917 -0.24494 -0.23490 -0.23135 -0.22179 -0.10173 -0.09015 -0.07019 -0.06605 -0.06371 -0.05451 -0.04755 -0.01833 -0.00695 0.00450 0.02150 0.02677 0.03916 0.04530 0.07331 0.07569 0.07835 0.07924 0.08756 0.09399 0.09732 0.10232 0.10411 0.11651 0.12030 0.12719 0.13584 0.13899 0.14350 0.14651 0.14758 0.14914 0.15222 0.15418 0.15637 0.15873 0.16396 0.16635 0.16843 0.17491 0.18298 0.18754 0.19282 0.19531 0.19717 0.19925 0.20464 0.21097 0.22231 0.22449 0.23526 0.24388 0.24561 0.25055 0.25432 0.25563 0.25773 0.26540 0.26758 0.27139 0.27365 0.27859 0.28018 0.28588 0.29641 0.29772 0.30179 0.30631 0.31322 0.32164 0.32554 0.32935 0.33865 0.33907 0.34554 0.34776 0.35457 0.36123 0.36706 0.37220 0.37703 0.37933 0.38545 0.38914 0.39314 0.39999 0.40803 0.41108 0.42077 0.42932 0.43432 0.44230 0.45224 0.45712 0.46297 0.46685 0.47174 0.47658 0.48592 0.48716 0.49588 0.49797 0.50981 0.51544 0.52311 0.53168 0.54411 0.56148 0.57119 0.58446 0.59032 0.59869 0.60289 0.60810 0.61621 0.62119 0.63884 0.64279 0.65118 0.65516 0.68212 0.68759 0.69976 0.71942 0.73355 0.73574 0.74510 0.75303 0.75996 0.76489 0.77884 0.78375 0.78914 0.79308 0.80612 0.81312 0.81564 0.82291 0.82969 0.83225 0.83960 0.85396 0.86720 0.87082 0.87740 0.87915 0.88667 0.90475 0.91155 0.91709 0.92293 0.93583 0.94670 0.94883 0.95860 0.98061 0.98249 0.98679 0.99669 1.00789 1.03112 1.03501 1.05834 1.06221 1.07484 1.07835 1.08147 1.09254 1.10366 1.10891 1.12728 1.14222 1.15072 1.16592 1.18020 1.19391 1.20609 1.22384 1.24076 1.25512 1.30146 1.32358 1.33929 1.37079 1.39646 1.41833 1.46438 1.48549 1.55247 1.60509 1.66393 1.66685 1.68126 1.70207 1.72677 1.77741 5.05520 5.09048 5.17519 7.40810 22.26124 22.34809 22.34945 22.42474 22.46857 22.47942 22.48700 22.52346 22.54863 22.57233 22.60230 22.60756 22.61179 22.63057 22.63598 22.69181 22.75499 31.45935 31.47270 41.42229 41.43585 41.44593 41.49320 41.50284 41.50933 41.52615 41.52898 41.54828 191.65297 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 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1.03759 0.40390 0.34939 0.26829 1.13254 0.85915 0.97678 0.85835 1.25284 1.08742 1.03358 0.39419 0.31280 0.33260 1.13252 0.85918 0.97332 0.86452 1.31081 1.04420 1.02383 0.44208 0.24116 0.36011 1.13238 0.85936 0.95560 0.88909 1.00170 1.24821 1.19301 0.21347 0.49451 0.42307 1.13255 0.85916 0.97763 0.85343 1.29307 1.03137 1.04940 0.44928 0.36957 0.22565 1.15976 0.83047 0.85607 0.88822 1.12201 0.87970 0.91778 0.42217 0.18473 0.28885 1.15915 0.83109 0.82395 0.75501 0.97188 1.00949 1.13804 0.13147 0.19737 0.44214 1.17425 0.81391 0.72444 0.70460 0.85192 0.80860 0.97791 0.07485 0.00228 0.18775 1.17442 0.81389 0.75010 0.57958 0.77275 0.93804 0.87003 -0.06925 -0.00488 0.21220 1.17439 0.81397 0.75665 0.55916 0.91941 0.91816 0.77488 -0.03569 0.09844 0.20418 1.17438 0.81405 0.75517 0.55121 0.92501 0.91861 0.77229 0.01112 0.14091 0.18393 1.17442 0.81409 0.76904 0.30704 0.81266 0.93477 0.81602 -0.10051 -0.16159 0.12985 1.17435 0.81405 0.75232 0.56068 0.92306 0.91481 0.78759 0.03969 0.16242 0.21086 1.17433 0.81410 0.74702 0.56234 0.91354 0.90022 0.81479 0.12841 0.13843 0.24284 1.17465 0.81395 0.80907 0.20681 0.78998 0.83427 0.80528 0.07133 0.07000 0.09233 1.17461 0.81394 0.80397 0.24066 0.89972 0.78550 0.75631 0.04661 0.09487 0.13305 1.17422 0.81420 0.72084 0.68035 0.84927 0.91106 0.93179 0.08840 0.18891 0.20566 1.17457 0.81408 0.79067 0.26450 0.89617 0.82737 0.74475 0.06562 0.05466 0.13763 1.17420 0.81423 0.72614 0.64030 0.84660 0.93994 0.91378 0.05877 0.19769 0.15782 1.17446 0.81419 0.75208 0.60719 0.85966 0.79038 0.92022 0.10425 0.11008 0.13136 1.17446 0.81418 0.75325 0.60996 0.64827 0.96189 0.95872 0.04082 0.16502 0.13225 1.17422 0.81439 0.72691 0.68390 0.90587 0.92232 0.89321 0.18044 0.20003 0.16370 1.17422 0.81441 0.72762 0.67691 0.90510 0.91801 0.89837 0.18017 0.19954 0.16598 1.17471 0.81399 0.81157 0.23680 0.86568 0.71241 0.83577 0.09957 0.16456 0.09134 0.48936 0.17205 0.47519 0.17672 0.50593 0.21467 0.50526 0.20059 0.50326 0.17780 0.51362 0.25019 0.49566 0.18857 0.50081 0.21431 0.51107 0.25532 0.49698 0.20522 0.50605 0.23232 0.51578 0.25757 0.51040 0.25008 0.51044 0.25041 0.51552 0.25421 0.50798 0.23870 0.50870 0.25281 0.50651 0.27361 0.50646 0.27309 0.50792 0.23763 0.50805 0.25941 0.47215 0.14694 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 49 50 51 S O O O O O O O O O N N C 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 0.923992 -0.525454 -0.526680 -0.265575 -0.244741 -0.218589 -0.240269 -0.251726 -0.410400 -0.241097 -0.549772 -0.459592 -0.320519 -0.036874 -0.183542 -0.246690 0.504222 -0.339832 -0.436016 0.332324 0.250761 -0.564704 0.229980 -0.469474 -0.263870 -0.258828 -0.664998 -0.660324 0.193618 0.338589 0.348088 0.279400 0.294142 0.318935 0.236197 0.315771 0.284880 0.233610 0.297806 0.261624 0.226650 0.239515 0.239150 0.230265 0.253322 0.238496 0.219877 0.220452 0.254446 0.232537 0.380918 0.00000 1.88423173e+00 2.60169506e-01 2.15589124e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7892 0.6613 0.5480 4.8656 -145.0187 -166.8326 -194.0507 -26.6154 -0.2696 -5.7256 23.6153 1.8014 -25.4167 -26.6154 -0.2696 -5.7256 28.0110 -85.9258 6.0263 51.0245 48.8878 -94.8982 -13.8254 -38.4914 10.6390 41.0705 -18370.0515 -3336.0050 -1026.0173 718.5452 -370.9046 1269.8352 -347.5461 -229.1281 -313.1948 -4469.3278 -4736.9428 -784.6648 -10.2178 3.0712 534.9774 0 -1843.6320648 9.528E-9 3.321E-5 17.5573754,1.3393244,-18.8966999,-19.787913,-0.2004537,-4.2568262 C01 [X(C17H22N2O9S1)] 1.8842317 0.2601695 0.2155891 @ 0.000041751 0.000100023 0.000020812 -0.000017750 -0.000011936 -0.000014636 -0.000020927 -0.000030241 -0.000009995 0.000011112 0.000012666 0.000031195 -0.000048038 -0.000000547 -0.000001508 0.000014601 0.000014545 -0.000010241 -0.000037156 -0.000030721 0.000051467 -0.000004399 -0.000029101 0.000110085 0.000001752 -0.000016330 0.000000306 0.000008955 -0.000001769 0.000003665 0.000027887 -0.000136531 -0.000003965 -0.000053998 -0.000023345 0.000060259 0.000000847 0.000022762 -0.000029969 -0.000033701 -0.000006264 0.000005739 0.000055321 -0.000013380 -0.000006101 0.000043436 0.000025798 0.000016207 0.000005246 -0.000006981 0.000011631 -0.000029118 -0.000001049 0.000008230 -0.000016956 0.000001989 -0.000008877 -0.000010484 0.000000299 0.000019719 0.000031341 0.000018559 -0.000045810 0.000012486 0.000011133 0.000056917 0.000059999 0.000023949 -0.000263074 -0.000013702 -0.000037256 0.000018843 -0.000016771 0.000010999 -0.000010932 0.000009562 -0.000009176 0.000014985 0.000022080 -0.000003456 -0.000008944 0.000005715 0.000023708 -0.000022169 -0.000025305 0.000022316 0.000008760 0.000018442 0.000009141 -0.000030800 -0.000030174 0.000041206 0.000036279 -0.000010290 -0.000005536 -0.000001254 -0.000001212 -0.000004768 0.000001714 -0.000000921 0.000001577 -0.000012171 0.000001784 0.000002762 0.000004466 0.000002350 0.000007033 0.000014306 0.000012967 0.000003070 0.000013094 -0.000005463 0.000002557 0.000002766 -0.000004700 0.000018779 -0.000000948 -0.000011387 0.000007347 -0.000020736 -0.000001828 -0.000000368 -0.000011376 -0.000002623 0.000002582 -0.000006481 -0.000005584 -0.000000139 0.000002147 0.000015725 0.000007719 -0.000005544 0.000003916 -0.000004717 -0.000004951 -0.000012520 0.000004122 0.000006960 -0.000002149 -0.000001791 0.000001183 0.000001616 -0.000010234 0.000008595 -0.000002644 0.000000297 -0.000004141 -0.000000856 -0.000013213 0.000005265 0.000011766 0.000001911 -0.000000973 408.2548999999998 AuxInfo=1/0/N:27,28,25,26,18,19,15,16,22,24,17,14,23,29,13,20,21,12,11,8,9,10,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(16,17)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,22.1,23.1,24.1,25.1,26.1/rA:51SO1O1OOO1O1O1OO1NNCC3C3C3C3C3C3C3C3CC3CCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;s1;;s11;s1;s14;s14;s12;s15s17;s16s17;s4s6s13;s5s7s13;;s8s12s22;s22;s4;s5;s25;s26;s9s10s24;s13;s11;s15;s16;s18;s19;s12;s22;s22;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000271679 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C17H22N2O9S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 408.2548999999998 0 1 AuxInfo=1/0/N:27,28,25,26,18,19,15,16,22,24,17,14,23,29,13,20,21,12,11,8,9,10,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(16,17)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,22.1,23.1,24.1,25.1,26.1/rA:51SO1O1OOO1O1O1OO1NNCC3C3C3C3C3C3C3C3CC3CCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;s1;;s11;s1;s14;s14;s12;s15s17;s16s17;s4s6s13;s5s7s13;;s8s12s22;s22;s4;s5;s25;s26;s9s10s24;s13;s11;s15;s16;s18;s19;s12;s22;s22;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6157.inp" -scrdir="/scratch/" chk=000271679-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 000271679 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 32 16 16 16 16 16 16 16 16 16 14 14 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 2 2 0 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 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 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| 0.000291 0.000051 0.090277 0.024232 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.507011e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2893.0930217840 342 796 342 113 113 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 51 51 51 1.00e+00 60 F C17H22N2O9S 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 0 0 0 408.2548999999998 AuxInfo=1/0/N:27,28,25,26,18,19,15,16,22,24,17,14,23,29,13,20,21,12,11,8,9,10,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(16,17)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,22.1,23.1,24.1,25.1,26.1/rA:51SO1O1OOO1O1O1OO1NNCC3C3C3C3C3C3C3C3CC3CCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;s1;;s11;s1;s14;s14;s12;s15s17;s16s17;s4s6s13;s5s7s13;;s8s12s22;s22;s4;s5;s25;s26;s9s10s24;s13;s11;s15;s16;s18;s19;s12;s22;s22;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3372869 0.0490030 0.0447391 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= 24753 NPrTT= 125924 LenC2= 17648 LenP2D= 52156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 5.78D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 307 307 307 307 308 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1842.62598411178 -1841.47166173084 1.154322380939 -1841.26558902723 0.206072703611 -1840.68946569659 0.576123330638 -1843.26922300842 -2.579757311823 -1843.30665329267 -0.037430284252 -1843.61871581422 -0.312062521552 -1843.62343131101 -0.004715496793 -1843.62882169096 -0.005390379943 -1843.63174979685 -0.002928105896 -1843.63186516101 -0.000115364159 -1843.63188836600 -0.000023204993 -1843.63205107523 -0.000162709228 -1843.63204598061 0.000005094618 -1843.63205451548 -0.000008534871 -1843.63205637754 -0.000001862059 -1843.63205720995 -0.000000832407 -1843.63205725896 -0.000000049009 -1843.63205726293 -0.000000003974 -1843.63205726327 -0.000000000335 -1843.63205726339 -0.000000000123 -1843.63205726345 -0.000000000056 -1843.63205726 22 1.836038697243e+03 -1.011460719900e+04 3.541843422707e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374212 IEndB= 374212 NGot= 939524096 MDV= 939283831 LenX= 939283831 LenY= 939166426 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523240 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= 590000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.59D-14 1.00D-09 XBig12= 5.47D+02 1.01D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.59D-14 1.00D-09 XBig12= 3.06D+02 2.88D+00. 153 vectors produced by pass 2 Test12= 2.59D-14 1.00D-09 XBig12= 6.85D-01 9.79D-02. 153 vectors produced by pass 3 Test12= 2.59D-14 1.00D-09 XBig12= 5.54D-04 1.66D-03. 123 vectors produced by pass 4 Test12= 2.59D-14 1.00D-09 XBig12= 8.52D-08 2.35D-05. 17 vectors produced by pass 5 Test12= 2.59D-14 1.00D-09 XBig12= 7.40D-12 2.52D-07. 3 vectors produced by pass 6 Test12= 2.59D-14 1.00D-09 XBig12= 1.87D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 755 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.971 -16.209 233.719 4.684 24.278 185.728 540.926 -28.838 479.077 -3.182 99.404 443.701 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7995.700S 2018-03-15T15:53:52.000+01:00 -88.30621 -18.82524 -18.82018 -18.81746 -18.78294 -18.77830 -18.77536 -18.77363 -18.77317 -18.76917 -14.07431 -14.04123 -10.05464 -10.04562 -10.04314 -10.03694 -9.99013 -9.97458 -9.96632 -9.96471 -9.96421 -9.94600 -9.94395 -9.94283 -9.93910 -9.93555 -9.93231 -9.89786 -9.89776 -7.89738 -5.91730 -5.91556 -5.91445 -1.03207 -1.02666 -1.01797 -0.98293 -0.98224 -0.95187 -0.94880 -0.94341 -0.89549 -0.88947 -0.84753 -0.81340 -0.75550 -0.73103 -0.72049 -0.71442 -0.70970 -0.68210 -0.66374 -0.63415 -0.61051 -0.60360 -0.58902 -0.57855 -0.55363 -0.54302 -0.52616 -0.51768 -0.50443 -0.50020 -0.48404 -0.48100 -0.47339 -0.46433 -0.45871 -0.44313 -0.43340 -0.43193 -0.42663 -0.42657 -0.42091 -0.41910 -0.41447 -0.41360 -0.40703 -0.40421 -0.39780 -0.39372 -0.39233 -0.38557 -0.38139 -0.37215 -0.36759 -0.36320 -0.35733 -0.35063 -0.34838 -0.34461 -0.34384 -0.34145 -0.33150 -0.33065 -0.32969 -0.30494 -0.30393 -0.30364 -0.29131 -0.27630 -0.27117 -0.26620 -0.26109 -0.25809 -0.25318 -0.25184 -0.25061 -0.24916 -0.24494 -0.23491 -0.23135 -0.22179 -0.10173 -0.09015 -0.07020 -0.06605 -0.06370 -0.05451 -0.04754 -0.01833 -0.00696 0.00450 0.02150 0.02677 0.03916 0.04530 0.07331 0.07569 0.07835 0.07924 0.08756 0.09398 0.09732 0.10231 0.10411 0.11651 0.12029 0.12719 0.13584 0.13900 0.14351 0.14650 0.14760 0.14916 0.15223 0.15415 0.15638 0.15874 0.16396 0.16635 0.16844 0.17492 0.18298 0.18754 0.19282 0.19531 0.19718 0.19924 0.20464 0.21098 0.22234 0.22451 0.23526 0.24387 0.24559 0.25054 0.25432 0.25564 0.25773 0.26540 0.26760 0.27136 0.27365 0.27858 0.28017 0.28588 0.29639 0.29772 0.30180 0.30631 0.31322 0.32167 0.32554 0.32934 0.33862 0.33906 0.34557 0.34779 0.35457 0.36121 0.36708 0.37221 0.37703 0.37934 0.38546 0.38915 0.39315 0.40000 0.40802 0.41109 0.42077 0.42932 0.43434 0.44230 0.45223 0.45714 0.46298 0.46685 0.47175 0.47659 0.48593 0.48715 0.49588 0.49794 0.50984 0.51547 0.52312 0.53169 0.54409 0.56149 0.57119 0.58445 0.59033 0.59870 0.60290 0.60810 0.61622 0.62119 0.63884 0.64279 0.65117 0.65516 0.68214 0.68760 0.69976 0.71943 0.73355 0.73573 0.74510 0.75304 0.75999 0.76490 0.77884 0.78375 0.78915 0.79309 0.80613 0.81312 0.81566 0.82292 0.82968 0.83226 0.83960 0.85398 0.86720 0.87081 0.87741 0.87918 0.88668 0.90476 0.91157 0.91708 0.92293 0.93582 0.94669 0.94882 0.95861 0.98061 0.98248 0.98682 0.99669 1.00789 1.03113 1.03502 1.05833 1.06221 1.07484 1.07835 1.08147 1.09254 1.10367 1.10891 1.12725 1.14222 1.15074 1.16589 1.18020 1.19388 1.20607 1.22384 1.24076 1.25514 1.30147 1.32357 1.33928 1.37078 1.39648 1.41832 1.46438 1.48549 1.55248 1.60511 1.66393 1.66686 1.68127 1.70207 1.72679 1.77747 5.05520 5.09049 5.17519 7.40809 22.26124 22.34809 22.34946 22.42473 22.46857 22.47942 22.48700 22.52346 22.54862 22.57233 22.60229 22.60756 22.61180 22.63057 22.63598 22.69181 22.75499 31.45936 31.47270 41.42229 41.43585 41.44594 41.49320 41.50283 41.50933 41.52614 41.52897 41.54828 191.65297 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 49 50 51 S O O O O O O O O O N N C 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 0.923953 -0.525431 -0.526713 -0.265618 -0.244771 -0.218592 -0.240278 -0.251623 -0.410415 -0.241136 -0.549757 -0.459456 -0.320525 -0.036771 -0.183622 -0.246826 0.504141 -0.339762 -0.436068 0.332405 0.250803 -0.564607 0.229697 -0.469499 -0.263782 -0.258865 -0.664924 -0.660266 0.193703 0.338584 0.348068 0.279509 0.294167 0.318990 0.236199 0.315754 0.284853 0.233583 0.297819 0.261613 0.226603 0.239490 0.239180 0.230258 0.253296 0.238479 0.219855 0.220445 0.254429 0.232523 0.380908 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 26 27 28 29 S O O O O O O O O O N N C C C C C C C C C C C C C C C C C 0.923953 -0.525431 -0.526713 -0.265618 -0.244771 -0.218592 -0.240278 -0.251623 -0.029507 -0.241136 -0.201689 -0.143702 0.018059 -0.036771 0.095887 0.047342 0.504141 -0.020772 -0.199869 0.332405 0.250803 -0.046171 0.229697 0.089932 0.202311 0.210572 0.046706 0.047131 0.193703 0.00000 -1.83488480e+00 5.41539096e-01 -6.31128992e-02 3.90971387e+02 -1.62090142e+01 2.33719238e+02 4.68399878e+00 2.42783135e+01 1.85727820e+02 -7.3503 -2.8116 -0.9243 -0.0013 -0.0004 -0.0003 5.2104 11.3505 17.4062 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 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|A|A|A|A|A|A|A|A|A 3.8120 11.1048 17.3410 23.7929 30.5450 31.3569 39.3555 44.5285 51.0826 59.0388 68.2506 73.1133 81.9318 87.0911 89.9417 95.3602 120.2163 128.4782 135.6959 157.3924 166.7345 189.3029 191.5159 201.1977 210.2897 238.2610 259.6686 267.5589 278.6745 291.7409 310.2239 319.6581 327.7287 341.2227 364.8243 384.8567 391.9336 411.6481 429.3104 440.8148 443.1825 468.6622 509.6976 516.7532 528.3001 558.5792 578.3186 593.4958 614.7696 631.7931 648.0310 659.4375 664.7455 708.4409 712.0135 724.9088 728.6610 776.0127 789.3811 798.8938 808.0720 813.8789 817.0516 830.5284 834.3439 838.0347 859.6228 883.1340 897.6720 936.7085 942.4774 961.8550 968.4382 988.7189 992.8128 1004.8004 1015.2054 1016.0741 1050.3470 1056.9422 1081.2937 1095.6430 1096.2450 1097.5215 1123.8339 1126.1304 1150.1398 1156.7921 1159.0615 1178.4138 1184.0194 1188.1551 1239.5352 1249.4470 1256.5541 1267.6544 1275.0066 1275.4412 1279.4791 1300.2124 1328.6787 1350.0735 1352.9301 1365.6925 1370.0040 1382.7903 1393.9496 1394.0934 1406.0829 1442.1797 1451.2088 1457.7503 1458.8411 1462.6522 1464.2382 1478.0854 1483.8373 1484.9449 1505.0025 1597.0291 1601.0975 1630.6140 1635.6438 1646.4359 1662.5610 2945.1767 2984.7459 2994.9636 2995.7588 3000.9545 3032.4705 3036.9347 3039.1822 3075.0964 3089.7301 3091.2817 3096.4044 3099.8345 3122.3231 3126.7501 3127.4788 3163.5812 3165.8344 3197.2666 3298.9839 3514.5306 3520.6000 4.7196 6.2227 5.5489 6.5924 5.7563 5.0255 4.1582 5.9720 3.9053 3.1971 4.5069 3.3874 6.6845 4.0341 6.0068 4.4684 5.0520 4.4785 4.8801 8.5089 6.0271 6.3115 1.9615 2.6266 1.9162 2.1396 8.2324 5.0699 2.4155 4.9434 4.4241 6.3946 5.1319 5.7522 6.6376 5.2584 5.8070 2.9722 6.7913 4.5902 3.9847 4.2177 2.2328 3.2088 3.2387 3.2065 7.2498 4.0366 6.0716 3.9137 1.5754 1.2266 3.6420 5.6486 5.0072 4.6502 3.3792 2.0182 2.4096 5.1642 1.6132 1.6405 1.9636 3.6508 3.0898 1.3857 1.5243 4.4893 5.2421 4.7024 4.8444 4.1574 1.3771 5.1568 1.3588 2.5949 3.1060 2.1528 3.1446 2.3857 4.1252 2.2133 2.4396 2.1611 1.6474 2.1517 1.3995 1.6690 1.6669 1.8790 1.7614 1.7432 1.3255 1.2556 1.6160 1.6053 1.1370 1.1231 1.4887 1.4118 1.6565 1.2332 1.2764 1.4285 2.9278 2.5270 1.2275 1.2308 4.7227 1.0732 1.1004 1.0881 1.0934 1.0476 1.0451 2.3063 1.0524 1.0528 2.2740 6.5998 5.9244 4.7770 9.1630 9.2884 8.0589 1.0806 1.0605 1.0362 1.0363 1.0642 1.0599 1.0600 1.0990 1.0963 1.0975 1.0972 1.1029 1.1029 1.1062 1.1070 1.0903 1.0917 1.0951 1.0953 1.0735 1.0640 1.0764 0.0000 0.0005 0.0010 0.0022 0.0032 0.0029 0.0038 0.0070 0.0060 0.0066 0.0124 0.0107 0.0264 0.0180 0.0286 0.0239 0.0430 0.0436 0.0529 0.1242 0.0987 0.1333 0.0424 0.0626 0.0499 0.0716 0.3271 0.2138 0.1105 0.2479 0.2509 0.3850 0.3248 0.3946 0.5205 0.4589 0.5256 0.2967 0.7375 0.5255 0.4611 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14.2443 3.6260 0.2460 17.6866 18.6305 2.7592 93.6379 33.2196 44.1124 75.0702 84.8419 24.1511 2.6514 1.7914 31.3129 110.9345 46.6350 13.6405 5.9747 4.8475 8.5642 0.2047 52.8772 10.5185 89.2300 61.0041 57.8335 5.8823 8.2362 41.7835 19.9074 80.0131 2.2079 55.3315 20.1800 15.9169 30.6129 1.1127 0.4745 1.8940 23.6624 171.2413 49.4210 250.2589 18.1792 37.7772 47.4998 74.7929 31.0792 124.0587 158.6873 27.0724 11.3989 1.9012 96.6756 171.5267 67.4471 58.0389 99.6771 96.5674 4.0730 9.0553 6.5952 77.9611 23.3443 63.3943 2.3735 1.2312 12.6822 306.4740 15.0725 17.7855 23.0911 17.8362 9.0065 56.7841 16.6684 14.2522 11.2922 13.9332 43.9659 11.7276 15.1309 523.5956 123.7257 15.7179 92.9527 145.1472 195.1027 192.0521 43.9597 13.1746 14.2051 16.1807 37.2103 28.7948 25.1373 11.5652 7.0641 32.0241 33.8280 0.6929 1.4651 24.5679 26.6773 13.0640 1.3435 10.6090 8.1943 106.2423 30.7131 16.6405 16 8 8 8 8 8 8 8 8 8 7 7 6 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 0.00 -0.02 0.01 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