Gaussian 09 GINC-KIMIK2029 CBGUSER 000296181 EM64L-G09RevD.01 17-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 412.56989999999973 0 1 AuxInfo=1/0/N:27,23,26,18,16,24,25,19,20,17,14,13,11,15,12,10,22,21,2,3,1,9,7,8,6,5,4/E:(6,7)(8,9)(19,20)/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,25.1,26.1/rA:49ClClClOO1O1NNNCC3C3C3C3C3C3C3C3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s10;s8;s9s12;s1s11;s11;s13s15;s13s16;s8;s8;s5s7s9;s4s6s12;s14;s2s19;s3s20;s4;s26;s10;s7;s16;s17;s18;s19;s19;s20;s20;s9;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3605.inp" -scrdir="/scratch/" chk=000296181.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 000296181 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 35 35 35 16 16 16 14 14 14 12 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 34.9688527 34.9688527 34.9688527 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 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 3 3 3 0 0 0 2 2 2 0 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 (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 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 18 19 19 19 20 20 20 23 23 23 24 24 25 25 26 26 26 27 27 27 15 24 25 22 26 21 22 10 21 29 13 19 20 14 21 37 11 12 28 15 16 14 22 17 18 23 17 18 30 31 32 24 33 34 25 35 36 38 39 40 41 42 43 44 27 45 46 47 48 49 1.7349 1.786 1.788 1.3759 1.4708 1.2182 1.218 1.4951 1.3889 1.0237 1.4041 1.4801 1.483 1.4041 1.4415 1.0242 1.518 1.5138 1.1316 1.3973 1.408 1.368 1.4623 1.4151 1.4199 1.4872 1.3919 1.3878 1.0934 1.0886 1.088 1.5334 1.1154 1.1179 1.5331 1.117 1.1145 1.1016 1.1154 1.0984 1.1055 1.1079 1.1075 1.1059 1.5135 1.1031 1.1032 1.098 1.1015 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 22 10 10 21 13 13 19 14 14 21 7 7 7 11 11 12 10 10 15 10 10 14 8 8 17 9 9 12 1 1 11 11 11 18 13 13 15 13 13 16 8 8 8 24 24 33 8 8 8 25 25 35 5 5 7 4 4 6 14 14 14 38 38 39 2 2 2 19 19 41 3 3 3 20 20 43 4 4 4 27 27 45 26 26 26 47 47 48 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 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 26 21 29 29 19 20 20 21 37 37 11 12 28 12 28 28 15 16 16 14 22 22 17 18 18 12 23 23 11 17 17 18 30 30 15 31 31 16 32 32 24 33 34 33 34 34 25 35 36 35 36 36 7 9 9 6 12 12 38 39 40 39 40 40 19 41 42 41 42 42 20 43 44 43 44 44 27 45 46 45 46 46 47 48 49 48 49 49 117.0258 123.4109 116.3585 117.1277 121.1031 121.1028 116.0021 123.1045 120.4208 116.0666 108.6939 111.5627 106.1338 111.4102 111.1742 107.7538 122.8768 120.2886 116.8346 122.4301 115.6258 121.9441 120.5863 120.7428 118.6208 119.541 114.9107 125.5471 120.1876 116.5693 123.2404 121.9078 118.8872 119.2046 119.1363 121.1901 119.6735 120.2588 120.6044 119.1346 111.6168 109.2125 109.54 110.4334 110.261 105.595 109.0485 111.128 110.4876 110.2978 110.2277 105.6212 124.6483 118.8422 116.4295 120.3372 110.481 129.1801 111.7283 111.7283 113.4176 105.6078 107.8473 106.0339 107.9029 108.089 108.1883 112.4913 112.1802 107.8353 107.8266 108.2655 108.2116 112.2268 112.3146 107.8549 103.2893 107.3162 108.0192 113.7083 113.9672 109.9691 111.6924 110.9388 111.4225 106.3561 108.1443 108.0716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 D115 D116 26 26 22 22 22 21 21 21 29 29 29 10 10 29 29 19 19 20 20 13 13 13 20 20 20 13 13 13 19 19 19 21 21 37 37 14 14 37 37 7 7 12 12 28 28 7 7 11 11 28 28 10 10 16 16 10 10 15 15 10 10 22 22 10 10 14 14 8 8 18 18 8 8 17 17 9 9 9 12 12 12 1 1 11 11 11 11 30 30 8 8 8 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 4 4 4 45 45 45 46 46 46 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 22 22 26 26 26 10 10 10 10 10 10 21 21 21 21 13 13 13 13 19 19 19 19 19 19 20 20 20 20 20 20 14 14 14 14 21 21 21 21 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 22 22 22 22 17 17 17 17 18 18 18 18 23 23 23 23 23 23 17 17 17 17 18 18 18 18 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 6 12 27 45 46 11 12 28 11 12 28 5 9 5 9 17 18 17 18 24 33 34 24 33 34 25 35 36 25 35 36 12 23 12 23 5 7 5 7 15 16 15 16 15 16 14 22 14 22 14 22 1 17 1 17 18 30 18 30 9 23 9 23 4 6 4 6 15 31 15 31 16 32 16 32 38 39 40 38 39 40 13 31 13 31 13 32 13 32 2 41 42 2 41 42 2 41 42 3 43 44 3 43 44 3 43 44 47 48 49 47 48 49 47 48 49 -1.8009 178.6345 176.3604 -63.2155 55.3129 -100.8776 22.3581 139.4635 58.5919 -178.1724 -61.067 168.4521 -14.8489 9.1284 -174.1726 -173.5126 9.096 -9.3678 173.2407 78.8043 -158.7995 -43.6003 -86.1091 36.2871 151.4863 92.7184 -29.0758 -145.9838 -102.3682 135.8377 18.9297 7.5957 -172.0366 179.9699 0.3376 175.6425 -1.2575 2.9613 -173.9387 -101.625 78.3746 135.0478 -44.9525 14.8408 -165.1595 -15.4679 164.4909 106.2087 -73.8325 -131.5883 48.3705 1.0447 -179.5655 -178.9549 0.4348 179.655 -0.1165 -0.3453 179.8831 1.8606 -178.5493 -178.0957 1.4944 -14.6124 165.8723 165.3466 -14.1687 -177.4139 2.5304 0.0321 179.9764 177.4895 -1.959 0.0477 -179.4008 75.8854 -166.0413 -46.2646 -103.7214 14.3518 134.1285 179.1249 -0.8203 -0.2853 179.7695 0.1156 179.5722 179.8864 -0.657 -179.8142 61.0482 -60.7402 58.4927 -60.6448 177.5667 -57.8241 -176.9616 61.2499 179.428 -61.4242 60.2944 -58.2763 60.8715 -177.4099 57.972 177.1198 -61.1616 -69.7341 48.7367 169.1953 174.3057 -67.2235 53.2352 47.1916 165.6624 -73.8789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 294 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 49 49 49 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= 23871 NPrTT= 118000 LenC2= 19225 LenP2D= 57103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.08D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00264 0.00326 0.00329 0.00402 0.00679 0.00700 0.00846 0.00883 0.00924 0.00942 0.01146 0.01329 0.01404 0.01480 0.01536 0.01564 0.01886 0.01905 0.01983 0.02005 0.02014 0.02082 0.02120 0.02164 0.02479 0.02573 0.02740 0.04263 0.04493 0.04706 0.04760 0.05233 0.05389 0.05408 0.05460 0.05497 0.05556 0.05676 0.05731 0.05741 0.05800 0.06134 0.06493 0.06697 0.07239 0.07392 0.09062 0.09106 0.11150 0.12840 0.12891 0.13446 0.14550 0.14923 0.15382 0.15636 0.15743 0.15958 0.15999 0.16002 0.16007 0.16020 0.16035 0.16055 0.16071 0.16116 0.16147 0.16214 0.18012 0.19239 0.21176 0.21698 0.22244 0.22310 0.22403 0.22728 0.23407 0.23711 0.23997 0.24578 0.24787 0.24895 0.24984 0.25005 0.25171 0.25486 0.25715 0.26706 0.27157 0.28816 0.29227 0.29374 0.30202 0.30500 0.30706 0.30934 0.31207 0.31597 0.31946 0.31963 0.32145 0.32243 0.32297 0.32601 0.32901 0.33036 0.33061 0.33094 0.33328 0.33337 0.33522 0.33535 0.33606 0.33887 0.33981 0.34174 0.34420 0.34660 0.34793 0.35086 0.35269 0.35980 0.37663 0.40455 0.40727 0.41456 0.42547 0.43608 0.43668 0.43755 0.43932 0.45268 0.45986 0.46765 0.47517 0.48618 0.50319 0.61149 0.88892 0.96285 RFO step: Lambda=-1.08522767D-08. 1 2 3 0.00256414 0.00000485 0.00000000 0.00000352 0.00000001 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 3.48389 3.57098 3.56996 2.66235 2.81765 2.38975 2.38896 2.81383 2.60037 1.93205 2.66593 2.78468 2.78453 2.64382 2.68707 1.93100 2.91332 2.88852 2.08315 2.66648 2.67633 2.62046 2.78062 2.69993 2.70005 2.85669 2.64892 2.65697 2.07033 2.06315 2.06582 2.91181 2.08669 2.08692 2.91260 2.08696 2.08663 2.09154 2.07423 2.09212 2.07892 2.07741 2.07727 2.07893 2.88287 2.08854 2.08871 2.08527 2.08528 2.08891 2.02065 2.17063 2.04836 2.02683 2.11558 2.12071 2.04686 2.18279 2.08668 1.99179 1.93405 1.91819 1.86250 1.97881 1.87037 1.89525 2.12709 2.14746 2.00827 2.08206 2.06075 2.14021 2.11149 2.12451 2.04719 2.07285 1.99281 2.21738 2.07986 2.03122 2.17200 2.14207 2.06466 2.07630 2.08669 2.12552 2.07095 2.11012 2.10873 2.06432 1.93638 1.90455 1.93729 1.90415 1.92029 1.85927 1.93871 1.93804 1.90436 1.92009 1.90255 1.85798 2.19155 2.11054 1.98007 2.11324 1.92745 2.24248 1.92165 1.93399 1.92366 1.89599 1.87708 1.91038 1.90665 1.84881 1.84956 1.95919 1.96415 1.92840 1.90498 1.85005 1.84897 1.96648 1.95878 1.92738 1.86273 1.89253 1.89234 1.96516 1.96523 1.88352 1.93772 1.93549 1.91553 1.89101 1.89070 1.89216 -0.00042 3.13601 -3.12043 -0.99919 1.04155 -1.60078 0.59995 2.65180 1.23858 -2.84388 -0.79203 2.87695 -0.31308 0.03424 3.12739 3.09294 -0.04916 -0.03954 3.10154 1.47700 -2.70768 -0.66383 -1.67334 0.42517 2.46902 1.47155 -0.67119 -2.71379 -1.66127 2.47917 0.43658 0.27707 -2.84781 -3.10154 0.05675 2.93284 -0.16282 0.01696 -3.07870 -1.27836 1.83271 2.83832 -0.33380 0.74738 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0.00025 0.00039 0.00035 0.00040 -0.00024 -0.00028 -0.00023 -0.00018 -0.00013 -0.00008 0.00045 0.00050 0.00055 -0.00021 -0.00045 -0.00005 -0.00029 0.00008 0.00006 -0.00007 -0.00008 -0.00032 -0.00050 -0.00022 -0.00040 -0.00029 -0.00048 0.00009 0.00005 -0.00004 -0.00008 0.00005 0.00002 -0.00015 -0.00021 0.00002 -0.00004 0.00019 0.00018 0.00002 0.00001 0.00013 0.00039 0.00016 0.00043 0.00003 0.00015 -0.00001 0.00011 -0.00002 -0.00005 0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00005 -0.00325 -0.00297 -0.00325 -0.00351 -0.00323 -0.00350 -0.00003 0.00000 0.00003 0.00006 0.00002 0.00004 0.00003 0.00005 -0.00006 -0.00008 -0.00006 -0.00002 -0.00004 -0.00001 -0.00008 -0.00009 -0.00007 0.00001 0.00002 -0.00002 -0.00004 -0.00003 -0.00008 -0.00003 -0.00002 -0.00007 0.00010 0.00003 0.00013 0.00027 0.00020 0.00030 0.00027 0.00020 0.00030 0.00001 0.00003 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00000 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0.00000 0.00002 -0.00009 -0.00009 -0.00007 -0.00023 -0.00022 -0.00022 0.00006 0.00007 0.00007 0.00015 0.00016 -0.00014 -0.00012 -0.00031 -0.00029 -0.00013 -0.00010 0.00017 0.00019 0.00020 -0.00001 0.00001 0.00002 0.00005 0.00001 0.00003 0.00023 0.00019 0.00021 -0.00017 -0.00020 -0.00006 -0.00009 0.00006 0.00004 -0.00005 -0.00006 0.00008 0.00009 0.00006 0.00007 0.00006 0.00007 0.00008 0.00000 0.00007 -0.00001 0.00008 0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00009 0.00012 0.00018 0.00020 -0.00018 -0.00017 -0.00026 -0.00025 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00078 -0.00073 -0.00080 -0.00081 -0.00076 -0.00083 0.00005 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00004 0.00003 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00003 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00030 -0.00025 -0.00030 -0.00029 -0.00024 -0.00030 -0.00032 -0.00027 -0.00032 -0.00008 0.00002 -0.00003 -0.00005 -0.00002 0.00000 0.00000 0.00003 -0.00004 0.00000 -0.00002 0.00004 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00006 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00005 0.00013 -0.00001 -0.00001 -0.00002 0.00006 -0.00005 0.00001 0.00000 0.00003 -0.00011 0.00000 0.00002 0.00000 0.00006 0.00003 0.00001 -0.00004 0.00002 0.00004 -0.00010 0.00006 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00009 0.00001 -0.00001 0.00002 0.00003 0.00004 0.00003 -0.00005 -0.00003 0.00001 0.00007 -0.00002 -0.00004 0.00002 0.00003 -0.00003 -0.00004 0.00008 0.00011 -0.00003 -0.00010 0.00023 0.00001 -0.00020 0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00006 0.00004 -0.00001 -0.00007 -0.00007 0.00012 -0.00009 0.00009 0.00002 -0.00009 0.00004 0.00003 0.00001 0.00001 0.00000 0.00012 0.00024 -0.00443 -0.00461 -0.00456 -0.00038 -0.00046 -0.00041 0.00003 -0.00004 0.00000 0.00029 0.00032 -0.00012 -0.00009 -0.00069 -0.00070 0.00015 0.00014 0.00057 0.00054 0.00060 -0.00024 -0.00027 -0.00021 -0.00013 -0.00012 -0.00005 0.00068 0.00069 0.00076 -0.00038 -0.00064 -0.00012 -0.00038 0.00013 0.00010 -0.00012 -0.00015 -0.00023 -0.00041 -0.00015 -0.00033 -0.00023 -0.00041 0.00017 0.00006 0.00003 -0.00008 0.00013 0.00002 -0.00018 -0.00019 -0.00001 -0.00003 0.00016 0.00016 0.00000 0.00000 0.00022 0.00052 0.00034 0.00064 -0.00015 -0.00002 -0.00027 -0.00014 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00004 -0.00403 -0.00370 -0.00404 -0.00432 -0.00399 -0.00433 0.00002 0.00002 0.00003 0.00004 0.00003 0.00005 0.00003 0.00004 -0.00004 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 -0.00009 -0.00009 -0.00008 -0.00001 -0.00001 -0.00003 -0.00006 -0.00005 -0.00007 -0.00004 -0.00003 -0.00005 -0.00019 -0.00022 -0.00017 -0.00002 -0.00004 0.00000 -0.00004 -0.00007 -0.00002 3.48381 3.57100 3.56993 2.66231 2.81763 2.38975 2.38896 2.81386 2.60033 1.93205 2.66591 2.78471 2.78453 2.64380 2.68704 1.93099 2.91333 2.88852 2.08314 2.66647 2.67632 2.62047 2.78067 2.69993 2.70005 2.85669 2.64895 2.65696 2.07033 2.06315 2.06582 2.91179 2.08669 2.08692 2.91259 2.08695 2.08663 2.09153 2.07423 2.09213 2.07891 2.07741 2.07727 2.07893 2.88288 2.08856 2.08868 2.08527 2.08529 2.08890 2.02071 2.17076 2.04835 2.02682 2.11556 2.12077 2.04682 2.18281 2.08668 1.99182 1.93394 1.91819 1.86252 1.97882 1.87043 1.89528 2.12711 2.14742 2.00829 2.08209 2.06065 2.14027 2.11154 2.12445 2.04720 2.07289 1.99276 2.21740 2.07985 2.03126 2.17197 2.14207 2.06465 2.07631 2.08670 2.12552 2.07094 2.11011 2.10873 2.06433 1.93630 1.90456 1.93728 1.90417 1.92032 1.85931 1.93874 1.93798 1.90433 1.92010 1.90261 1.85796 2.19151 2.11056 1.98010 2.11320 1.92741 2.24256 1.92175 1.93395 1.92355 1.89621 1.87709 1.91018 1.90668 1.84880 1.84955 1.95917 1.96415 1.92840 1.90500 1.85008 1.84895 1.96642 1.95883 1.92737 1.86266 1.89246 1.89246 1.96507 1.96531 1.88354 1.93762 1.93553 1.91557 1.89102 1.89072 1.89216 -0.00031 3.13625 -3.12486 -1.00380 1.03699 -1.60116 0.59949 2.65139 1.23861 -2.84393 -0.79203 2.87724 -0.31276 0.03412 3.12730 3.09225 -0.04986 -0.03939 3.10169 1.47756 -2.70714 -0.66323 -1.67358 0.42490 2.46881 1.47142 -0.67131 -2.71384 -1.66059 2.47986 0.43734 0.27669 -2.84846 -3.10166 0.05637 2.93298 -0.16271 0.01684 -3.07885 -1.27859 1.83230 2.83817 -0.33413 0.74715 -2.42515 -0.45265 2.70822 1.72233 -1.39999 -2.48406 0.67681 -0.01434 3.11092 -3.12752 -0.00226 -3.11796 0.04278 -0.00515 -3.12759 0.07182 -3.08857 -3.08997 0.03283 -0.08100 3.05509 3.08056 -0.06654 3.14020 -0.00857 -0.00090 3.13352 3.13595 -0.01045 -0.00615 3.13065 1.14435 -3.04058 -0.92363 -1.97918 0.11907 2.23603 3.13093 -0.00371 0.00526 -3.12938 0.00952 -3.12740 3.13184 -0.00508 -3.12662 1.11126 -1.07735 1.05785 -0.98746 3.10711 -0.97602 -3.02134 1.07324 -3.13401 -1.08381 1.10496 -0.98099 1.06921 -3.02521 1.05023 3.10043 -0.99399 -1.05929 1.04398 3.13417 -3.13364 -1.03037 1.05982 1.01520 3.11846 -1.07453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.018163 0.002564 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.473410e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 18 19 19 19 20 20 20 23 23 23 24 24 25 25 26 26 26 27 27 27 15 24 25 22 26 21 22 10 21 29 13 19 20 14 21 37 11 12 28 15 16 14 22 17 18 23 17 18 30 31 32 24 33 34 25 35 36 38 39 40 41 42 43 44 27 45 46 47 48 49 1.8436 1.8897 1.8891 1.4089 1.491 1.2646 1.2642 1.489 1.3761 1.0224 1.4107 1.4736 1.4735 1.399 1.4219 1.0218 1.5417 1.5285 1.1024 1.411 1.4163 1.3867 1.4714 1.4287 1.4288 1.5117 1.4018 1.406 1.0956 1.0918 1.0932 1.5409 1.1042 1.1043 1.5413 1.1044 1.1042 1.1068 1.0976 1.1071 1.1001 1.0993 1.0992 1.1001 1.5256 1.1052 1.1053 1.1035 1.1035 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 22 10 10 21 13 13 19 14 14 21 7 7 7 11 11 12 10 10 15 10 10 14 8 8 17 9 9 12 1 1 11 11 11 18 13 13 15 13 13 16 8 8 8 24 24 33 8 8 8 25 25 35 5 5 7 4 4 6 14 14 14 38 38 39 2 2 2 19 19 41 3 3 3 20 20 43 4 4 4 27 27 45 26 26 26 47 47 48 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 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 26 21 29 29 19 20 20 21 37 37 11 12 28 12 28 28 15 16 16 14 22 22 17 18 18 12 23 23 11 17 17 18 30 30 15 31 31 16 32 32 24 33 34 33 34 34 25 35 36 35 36 36 7 9 9 6 12 12 38 39 40 39 40 40 19 41 42 41 42 42 20 43 44 43 44 44 27 45 46 45 46 46 47 48 49 48 49 49 115.7749 124.3678 117.3625 116.129 121.2137 121.5077 117.2766 125.0649 119.5579 114.1212 110.8127 109.904 106.7133 113.3777 107.1645 108.5896 121.8735 123.0403 115.0652 119.2931 118.0722 122.6248 120.9795 121.7252 117.2953 118.7656 114.1797 127.0467 119.1672 116.3805 124.4462 122.7315 118.2962 118.9634 119.5585 121.7834 118.6568 120.9012 120.8216 118.2767 110.9466 109.1229 110.9983 109.0997 110.0242 106.5284 111.0799 111.0412 109.1116 110.0133 109.0079 106.4544 125.5667 120.925 113.4498 121.0795 110.4348 128.4848 110.1022 110.8093 110.2175 108.632 107.5487 109.4567 109.2428 105.929 105.9718 112.2531 112.5374 110.489 109.147 106.0003 105.9381 112.6708 112.23 110.4305 106.7265 108.4339 108.4232 112.5952 112.5992 107.9178 111.023 110.8955 109.752 108.3472 108.3293 108.4128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D113 D114 D115 26 26 22 22 22 21 21 21 29 29 29 10 10 29 29 19 19 20 20 13 13 13 20 20 20 13 13 13 19 19 19 21 21 37 37 14 14 37 37 7 7 12 12 28 28 7 7 11 11 28 28 10 10 16 16 10 10 15 15 10 10 22 22 10 10 14 14 8 8 18 18 8 8 17 17 9 9 9 12 12 12 1 1 11 11 11 11 30 30 8 8 8 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 4 4 4 45 45 45 46 46 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 22 22 26 26 26 10 10 10 10 10 10 21 21 21 21 13 13 13 13 19 19 19 19 19 19 20 20 20 20 20 20 14 14 14 14 21 21 21 21 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 22 22 22 22 17 17 17 17 18 18 18 18 23 23 23 23 23 23 17 17 17 17 18 18 18 18 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 6 12 27 45 46 11 12 28 11 12 28 5 9 5 9 17 18 17 18 24 33 34 24 33 34 25 35 36 25 35 36 12 23 12 23 5 7 5 7 15 16 15 16 15 16 14 22 14 22 14 22 1 17 1 17 18 30 18 30 9 23 9 23 4 6 4 6 15 31 15 31 16 32 16 32 38 39 40 38 39 40 13 31 13 31 13 32 13 32 2 41 42 2 41 42 2 41 42 3 43 44 3 43 44 3 43 44 47 48 49 47 48 49 47 48 -0.0243 179.6801 -178.7872 -57.2496 59.6763 -91.7179 34.3745 151.9368 70.9652 -162.9425 -45.3802 164.8373 -17.9383 1.9615 179.186 177.2125 -2.8168 -2.2654 177.7054 84.6257 -155.1388 -38.0346 -95.8752 24.3603 141.4645 84.3138 -38.4563 -155.4885 -95.1837 142.0461 25.014 15.8751 -163.1678 -177.7054 3.2517 168.0396 -9.3287 0.9715 -176.3967 -73.2445 105.0066 162.6236 -19.1252 42.8216 -138.9272 -25.9446 155.1665 98.6802 -80.2087 -142.3338 38.7773 -0.8115 178.2535 -179.1931 -0.128 -178.6553 2.4417 -0.2948 -179.1978 4.1023 -176.9917 -177.0618 1.8443 -4.6321 175.0445 176.5185 -3.8049 179.9208 -0.49 -0.0512 179.538 179.6773 -0.5965 -0.3509 179.3753 65.7977 -174.0002 -52.6881 -113.1511 7.051 128.363 179.3881 -0.214 0.2994 -179.3027 0.5436 -179.1894 179.4396 -0.2934 -179.1394 63.6727 -61.7262 60.6113 -56.5767 178.0245 -55.9167 -173.1046 61.4965 -179.5648 -62.0973 63.3109 -56.2034 61.2641 -173.3277 60.176 177.6435 -56.9483 -60.6817 59.828 179.5848 -179.5433 -59.0336 60.7232 58.1691 178.6788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 412.56989999999973 AuxInfo=1/0/N:27,23,26,18,16,24,25,19,20,17,14,13,11,15,12,10,22,21,2,3,1,9,7,8,6,5,4/E:(6,7)(8,9)(19,20)/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,25.1,26.1/rA:49ClClClOO1O1NNNCC3C3C3C3C3C3C3C3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s10;s8;s9s12;s1s11;s11;s13s15;s13s16;s8;s8;s5s7s9;s4s6s12;s14;s2s19;s3s20;s4;s26;s10;s7;s16;s17;s18;s19;s19;s20;s20;s9;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.691559 0.000000 6.431967 7.089747 0.000000 3.622521 8.706792 9.079708 0.000000 6.028949 9.908264 10.475827 6.127398 0.000000 5.674099 8.528602 10.531900 2.251588 6.405222 0.000000 3.842274 9.071246 9.023002 4.044602 2.310189 4.894453 0.000000 5.110565 4.045262 4.026377 6.489285 7.704738 7.321294 6.395923 0.000000 5.917385 9.114122 10.715173 4.707867 2.292657 4.370302 2.406098 7.441651 0.000000 3.101958 8.377997 8.528341 2.621374 3.667509 3.685907 1.495138 5.768923 2.872907 0.000000 2.720372 7.048158 7.161907 3.101271 4.382418 4.201777 2.448391 4.251145 3.783414 1.517994 0.000000 4.363711 8.420437 9.602292 2.332282 4.085523 2.423301 2.488128 6.470058 2.395156 1.513827 2.504735 0.000000 3.991629 4.823227 4.884216 5.216332 6.505450 6.124305 5.047989 1.404141 6.155228 4.365480 2.847643 5.104022 0.000000 5.589689 8.771733 10.584682 3.608297 3.583665 2.974756 2.827498 7.231780 1.404055 2.526693 3.477099 1.367986 5.915568 0.000000 1.734945 7.093458 6.007255 3.520369 5.433236 5.083437 3.412710 3.708951 5.125144 2.561156 1.397292 3.702448 2.420322 4.812858 0.000000 4.004469 5.922183 7.224564 3.965525 4.524036 4.411308 3.181148 3.719171 3.765546 2.538258 1.408006 2.961711 2.434740 3.537953 2.389799 0.000000 2.666035 6.141635 4.751055 4.586539 6.408139 5.976429 4.615783 2.448713 6.169594 3.854199 2.453993 4.851994 1.415092 5.882673 1.391917 2.797409 0.000000 4.507374 4.705249 6.242444 4.934908 5.632062 5.396756 4.432760 2.454830 5.062706 3.826959 2.444154 4.291313 1.419929 4.863005 2.773131 1.387751 2.437963 0.000000 6.464424 2.687940 4.904740 7.376253 8.258365 7.819723 7.230173 1.480139 7.881317 6.652376 5.175240 7.129811 2.511903 7.695653 4.931360 4.288977 3.808329 2.901688 0.000000 5.308132 4.828883 2.688138 7.137671 8.823281 8.239241 7.347509 1.483044 8.655618 6.667799 5.180303 7.489381 2.514451 8.395822 4.289242 4.948276 2.897883 3.816681 2.512950 0.000000 5.204750 9.293995 9.995999 4.931557 1.218209 5.215670 1.388900 7.079857 1.441522 2.539959 3.403520 2.870298 5.790908 2.502042 4.566067 3.649548 5.638832 4.900193 7.688805 8.194312 0.000000 4.555976 8.438966 9.745736 1.375923 5.543824 1.218009 3.804233 6.692381 3.754067 2.518899 3.160715 1.462316 5.398084 2.475192 4.044380 3.641746 5.084322 4.754819 7.359228 7.579929 4.328249 0.000000 6.901294 9.173373 11.753344 4.339585 4.719879 2.890876 4.301682 8.212998 2.437686 3.931516 4.773796 2.539461 6.972675 1.487232 6.092485 4.630928 7.074884 5.828262 8.500797 9.423386 3.800490 3.006648 0.000000 7.002112 1.786048 5.791149 7.263805 8.976064 7.431564 7.827391 2.492856 8.215381 7.023725 5.619223 7.226889 3.238384 7.799137 5.476068 4.690197 4.460030 3.421421 1.533387 3.288636 8.265596 7.192675 8.388778 0.000000 5.582851 5.883538 1.788048 8.016639 8.920338 9.289097 7.606318 2.456437 9.140599 7.181303 5.752005 8.212870 3.323894 9.082668 4.778871 5.635748 3.473020 4.595842 3.409521 1.533141 8.461560 8.497396 10.240985 4.544663 0.000000 4.415107 9.054432 9.423743 1.470786 7.594627 2.672270 5.506849 7.070112 6.084792 4.073644 4.336967 3.703282 5.951804 4.878980 4.479466 5.095731 5.309247 5.842194 7.936239 7.536460 6.394957 2.428059 5.331285 7.601250 8.553508 0.000000 3.874489 9.671842 8.921237 2.340331 8.153842 4.128586 5.912449 7.206304 6.983750 4.562911 4.730655 4.646919 6.157541 5.937381 4.453616 5.729554 5.228175 6.364957 8.272492 7.402349 7.015825 3.639755 6.603774 8.071983 8.285608 1.513463 0.000000 2.566544 9.137677 8.623668 2.279298 4.378197 3.899217 2.110971 6.280953 3.740420 1.131582 2.196745 2.148684 4.899000 3.296595 2.703154 3.467688 4.088684 4.630106 7.317519 6.975888 3.326964 2.686747 4.596755 7.667756 7.453683 3.638320 3.840126 0.000000 3.561304 9.315530 8.561082 4.645809 2.554420 5.776417 1.023658 6.310474 3.327557 2.154615 2.732975 3.418307 5.028883 3.848633 3.336416 3.568830 4.465087 4.634160 7.252183 7.143089 2.067243 4.631762 5.323572 8.014611 7.206420 6.060727 6.242653 2.486812 0.000000 4.878154 6.184814 8.247088 4.232628 4.085970 4.166975 3.165980 4.597204 3.019042 2.724850 2.159981 2.695440 3.421831 2.854918 3.383470 1.093421 3.890826 2.145271 4.913989 5.917101 3.220647 3.550396 3.811473 5.200535 6.610952 5.418527 6.264330 3.803346 3.768372 0.000000 2.773887 6.583104 3.929164 5.209479 7.289823 6.791264 5.450397 2.708014 7.171874 4.711107 3.426935 5.775601 2.187056 6.875764 2.150085 3.885707 1.088634 3.436983 4.178183 2.554957 6.561266 5.900094 8.078711 4.853889 2.963562 5.751622 5.402659 4.749143 5.175268 4.979115 0.000000 5.595230 3.929988 6.676556 5.759840 6.041087 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7.034422 6.724322 9.181283 9.360691 6.785031 2.717148 5.455101 8.805776 10.360060 1.105297 2.201121 4.190275 6.511566 5.532352 7.737720 7.226190 10.255067 9.174887 8.854681 10.020142 7.201120 5.875962 4.742085 6.370534 9.117840 7.789838 9.974579 11.052560 1.787403 0.000000 4.951033 10.108284 10.132542 2.680414 8.177647 4.656921 5.862218 7.813422 7.143589 4.673167 5.032532 4.880323 6.728633 6.218630 5.172245 5.827345 6.034338 6.607304 8.785936 8.287065 7.058652 4.020772 7.050116 8.538456 9.234920 2.180089 1.103478 3.777942 6.045116 6.103846 6.422985 7.364083 9.755641 9.027280 7.544450 8.968669 8.120651 7.523439 6.605455 7.939597 8.617761 7.688880 8.837529 10.103672 3.115775 2.549119 0.000000 4.797942 8.440743 9.006012 2.671396 8.304653 4.634052 5.991900 6.412142 7.149607 4.614760 4.433447 4.858240 5.477123 6.213034 4.491446 4.915020 5.025415 5.402434 7.279975 6.923304 7.146640 4.001222 7.051874 6.883968 8.045804 2.178489 1.103483 3.991966 6.241463 5.286167 5.457495 6.062897 8.242549 7.607323 6.230105 7.492630 8.124768 7.752665 6.568466 7.760559 6.908337 6.037446 7.814333 8.870026 2.552387 3.114668 1.789391 0.000000 6.339627 9.745483 10.741613 3.393116 9.480535 4.850522 7.190845 8.128806 8.143751 5.837124 5.962310 5.758046 7.210646 7.041895 6.186525 6.405076 6.806234 6.998659 8.893915 8.660819 8.287024 4.590135 7.625640 8.338379 9.823212 2.165415 1.105403 5.140887 7.506608 6.569202 7.240242 7.555888 9.872662 9.192046 7.958510 9.165081 9.076339 8.196965 6.964966 8.434741 8.338797 7.423141 9.605533 10.640967 2.546591 2.552053 1.790746 1.791693 0.000000 0.1668596 0.0791460 0.0701748 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= 318 318 318 318 318 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 23871 NPrTT= 118000 LenC2= 19014 LenP2D= 56214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.61D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 317 317 317 317 317 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -2467.06952677086 -2466.99456572083 0.074961050027 -2467.38525855504 -0.390692834206 -2467.35376971541 0.031488839631 -2467.55506735981 -0.201297644402 -2467.58066382851 -0.025596468700 -2467.58343703838 -0.002773209870 -2467.58395718497 -0.000520146594 -2467.58398889424 -0.000031709265 -2467.58431830186 -0.000329407623 -2467.58431738765 0.000000914208 -2467.58431961787 -0.000002230217 -2467.58432355666 -0.000003938789 -2467.58432382178 -0.000000265125 -2467.58432382848 -0.000000006696 -2467.58432382924 -0.000000000762 -2467.58432382931 -0.000000000071 -2467.58432382931 0.000000000002 -2467.58432383 18 2.459639398157e+03 -1.181833645455e+04 3.889762262629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365436 IEndB= 365436 NGot= 939524096 MDV= 939289883 LenX= 939289883 LenY= 939175198 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. 4.84221983e-01 -3.50918121e-01 7.83965234e-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 45 46 47 48 49 17 17 17 8 8 8 7 7 7 6 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 -0.015893227 -0.034651841 -0.023925886 0.015841992 0.026567455 0.023469445 0.023012717 -0.029550528 -0.011081632 0.006278635 -0.007822494 -0.016519368 0.000698622 0.044471619 -0.051014659 -0.020019174 0.011125606 0.065722786 -0.006298261 0.006800851 0.015780078 0.010720612 -0.004676808 0.010065242 0.007482277 -0.017525871 -0.002151184 -0.010558655 -0.010382925 -0.017732052 -0.006173612 -0.002774809 0.004381165 0.000126623 -0.004969862 -0.003455928 0.010392456 0.001831604 -0.000632085 0.001555971 0.013392472 -0.006150998 0.010489531 0.018229210 0.012161577 -0.006126702 0.004442490 0.000607117 0.006731328 0.001215119 0.002392976 0.004944273 0.003205317 0.002190779 -0.003122002 0.002780429 -0.014241977 -0.008171111 0.003813773 0.004365252 -0.004911556 -0.032012611 0.039074902 0.010474439 0.000845879 -0.043624934 -0.007589431 -0.005223785 0.025515281 -0.016153901 -0.023952444 -0.010713599 -0.015959890 0.023561526 0.000347047 0.000805597 0.001000683 -0.002588080 0.003057597 -0.008585268 -0.002379172 0.010710913 0.013843529 0.005938209 -0.003530554 0.003510455 0.000094140 -0.001018811 0.000524257 0.000879749 -0.000444461 -0.001434135 -0.002175456 0.000132899 0.002432405 0.001790404 -0.005884213 -0.002156444 0.002734753 0.004610978 -0.006868462 0.003284389 0.004321014 0.005911537 -0.000990596 -0.003590631 0.002824104 -0.004651761 0.002144851 -0.002902679 -0.002569241 -0.003454969 0.001782459 -0.003509578 0.000186730 0.003578362 -0.010092897 0.002018274 0.006292528 -0.003927725 0.000262548 0.002062052 -0.002731984 0.003636959 0.001132505 -0.003009546 0.001612206 -0.000678102 0.004462410 -0.001610618 -0.002176491 0.002964438 -0.000685194 -0.002752862 0.003204859 0.000877307 -0.002284818 0.003484041 -0.004255655 0.000009134 -0.001120971 0.002044561 0.001240584 0.001826703 0.000280721 -0.005044705 0.004253564 0.065722786 0.013304059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2467.61345231790 -2467.61344957225 0.000002745656 -2467.61369227444 -0.000242702189 -2467.61369527933 -0.000003004899 -2467.61369271384 0.000002565493 -2467.61369596261 -0.000003248772 -2467.61369608710 -0.000000124482 -2467.61369608983 -0.000000002736 -2467.61369609003 -0.000000000196 -2467.61369609004 -0.000000000009 -2467.61369609009 -0.000000000057 -2467.61369609 11 2.458511046800e+03 -1.169494866680e+04 3.828595513768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365436 IEndB= 365436 NGot= 939524096 MDV= 939289883 LenX= 939289883 LenY= 939175198 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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-0.07979 -0.12101 1.17420 0.81398 0.73282 0.45290 0.87996 0.89140 0.87009 0.15182 -0.03055 0.00371 1.17441 0.81407 0.76541 0.32605 0.83114 0.85960 0.87770 -0.09424 0.00086 -0.03499 1.17448 0.81389 0.76463 0.37846 0.79522 0.90241 0.82844 0.10310 0.03264 -0.04145 1.17450 0.81370 0.73712 0.80187 0.93678 0.80790 0.78060 0.13612 0.13309 0.08909 1.17438 0.81390 0.75136 0.58229 0.93052 0.82682 0.85618 0.07729 0.20566 0.16234 1.17426 0.81401 0.74251 0.53187 0.90780 0.86615 0.87975 0.05161 0.20629 0.18707 1.17429 0.81406 0.74344 0.54711 0.91223 0.85216 0.87885 0.08967 0.20064 0.20024 1.17432 0.81424 0.73465 0.63345 0.93982 0.88580 0.81388 0.20285 0.15775 0.03003 1.17432 0.81424 0.73457 0.63412 0.88721 0.89066 0.86178 0.16566 0.16080 0.06949 1.17445 0.81440 0.79103 0.13388 0.79250 0.86364 0.85113 0.16273 0.16998 0.12313 1.17458 0.81374 0.79409 0.28429 0.76724 0.81205 0.87460 0.14734 0.10372 0.10008 1.17414 0.81429 0.72130 0.73444 0.90198 0.92422 0.92599 0.18102 0.21940 0.21525 1.17449 0.81408 0.73623 0.77245 0.93875 0.85186 0.78859 0.26877 0.15859 0.08270 1.17448 0.81408 0.73597 0.77290 0.86486 0.85989 0.85533 0.21574 0.16187 0.12965 1.17444 0.81421 0.75071 0.59503 0.96274 0.79403 0.81801 0.16793 0.03306 0.10185 1.17422 0.81436 0.72593 0.68341 0.92085 0.87685 0.92240 0.20966 0.14219 0.20556 0.50817 0.18110 0.48716 0.17313 0.51358 0.23893 0.51341 0.22331 0.51716 0.24550 0.51335 0.23520 0.51246 0.23615 0.51267 0.23591 0.51338 0.23469 0.48985 0.17521 0.50431 0.24832 0.49862 0.18193 0.50610 0.26565 0.51054 0.21987 0.51105 0.19551 0.51095 0.19345 0.51049 0.21990 0.51305 0.26106 0.51300 0.25983 0.50882 0.26150 0.50857 0.26123 0.50747 0.28200 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 Cl Cl Cl O O O N N N C 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 -0.070756 -0.052475 -0.050647 -0.292226 -0.267363 -0.282682 -0.339472 -0.175591 -0.402900 -0.337179 0.661438 0.059684 0.479994 0.248179 -0.410778 -0.380731 -0.361309 -0.412686 -0.386798 -0.392837 0.123131 0.128267 -0.812040 -0.586505 -0.584779 -0.212011 -0.675417 0.310736 0.339716 0.247492 0.263284 0.237347 0.251451 0.251390 0.251427 0.251935 0.334937 0.247371 0.319452 0.228249 0.269589 0.293440 0.295605 0.269612 0.225890 0.227161 0.229676 0.230200 0.210530 0.00000 4.21667992e-01 -3.70089360e-01 1.17675015e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0718 -0.9407 2.9910 3.3136 -185.9296 -173.0569 -209.8365 1.1666 -3.0246 2.0304 3.6781 16.5508 -20.2289 1.1666 -3.0246 2.0304 -267.7999 43.3350 74.5062 -115.7223 42.9056 34.4362 -84.2904 -47.7254 82.6667 -61.1009 -13797.7162 -2932.4092 -5057.9354 303.1351 320.4191 307.6872 -90.5053 -58.4429 -41.0791 -2548.2437 -3614.6211 -1401.8257 -179.4779 -131.3059 254.3842 0 -2467.6136961 4.539E-9 8.192E-6 2.7345676,12.3051163,-15.0396839,0.8673692,-2.2486936,1.5095517 C01 [X(C18H22Cl3N3O3)] 0.421668 -0.3700894 1.1767502 @ 0.000005723 0.000012149 0.000011430 -0.000002543 -0.000006980 0.000004234 -0.000004175 0.000011258 0.000007975 -0.000004362 -0.000000802 0.000000118 0.000003609 0.000008899 -0.000008865 -0.000002597 -0.000009963 -0.000000730 0.000006623 0.000039998 0.000005723 -0.000013577 -0.000030318 0.000014677 -0.000016277 -0.000003438 0.000005361 -0.000007583 -0.000021863 0.000013893 0.000013684 0.000003530 0.000000938 0.000010237 0.000005551 -0.000013355 0.000002020 0.000000292 -0.000004891 0.000006102 0.000010005 -0.000016524 -0.000010091 -0.000015184 -0.000022386 -0.000002660 -0.000000523 -0.000003779 0.000003947 0.000012212 0.000005033 0.000002983 -0.000001222 0.000005101 0.000007656 0.000020410 0.000002313 0.000006253 0.000010264 -0.000005771 -0.000001198 -0.000023307 0.000012582 -0.000004131 -0.000005373 0.000002882 0.000011842 0.000007721 0.000009032 0.000000565 0.000000252 -0.000000973 0.000011755 -0.000009363 -0.000002505 0.000006713 0.000004511 -0.000005020 -0.000003734 -0.000000129 -0.000004516 0.000000038 0.000004022 -0.000004892 0.000001945 0.000002088 -0.000000745 -0.000001657 -0.000000504 0.000000582 0.000001600 0.000002227 -0.000002947 0.000002028 -0.000000695 0.000003811 -0.000000808 -0.000002594 0.000003052 -0.000004615 -0.000002708 0.000003754 -0.000001784 0.000004654 0.000001453 -0.000001873 -0.000001052 0.000005731 0.000000321 -0.000001592 0.000002694 -0.000004445 0.000001314 0.000003527 -0.000011440 -0.000004453 -0.000005551 0.000003766 -0.000005540 -0.000001141 -0.000002128 -0.000002600 0.000001880 -0.000001087 -0.000004274 0.000001187 -0.000000541 0.000004375 0.000004738 0.000000509 0.000003677 0.000001435 -0.000003003 -0.000005912 -0.000004059 -0.000003136 -0.000003659 -0.000007882 -0.000000899 -0.000002656 -0.000006939 0.000000886 0.000000102 -0.000005205 -0.000000461 -0.000002808 -0.000006463 412.56989999999973 AuxInfo=1/0/N:27,23,26,18,16,24,25,19,20,17,14,13,11,15,12,10,22,21,2,3,1,9,7,8,6,5,4/E:(6,7)(8,9)(19,20)/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,25.1,26.1/rA:49ClClClOO1O1NNNCC3C3C3C3C3C3C3C3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s10;s8;s9s12;s1s11;s11;s13s15;s13s16;s8;s8;s5s7s9;s4s6s12;s14;s2s19;s3s20;s4;s26;s10;s7;s16;s17;s18;s19;s19;s20;s20;s9;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000296181 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H22Cl3N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 412.56989999999973 0 1 AuxInfo=1/0/N:27,23,26,18,16,24,25,19,20,17,14,13,11,15,12,10,22,21,2,3,1,9,7,8,6,5,4/E:(6,7)(8,9)(19,20)/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,25.1,26.1/rA:49ClClClOO1O1NNNCC3C3C3C3C3C3C3C3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s10;s8;s9s12;s1s11;s11;s13s15;s13s16;s8;s8;s5s7s9;s4s6s12;s14;s2s19;s3s20;s4;s26;s10;s7;s16;s17;s18;s19;s19;s20;s20;s9;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4850.inp" -scrdir="/scratch/" chk=000296181-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 000296181 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 35 35 35 16 16 16 14 14 14 12 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 34.9688527 34.9688527 34.9688527 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 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 3 3 3 0 0 0 2 2 2 0 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 (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| 0.000192 0.000057 0.080056 0.024374 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.991623e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2940.2283467729 338 772 338 113 113 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.56989999999973 AuxInfo=1/0/N:27,23,26,18,16,24,25,19,20,17,14,13,11,15,12,10,22,21,2,3,1,9,7,8,6,5,4/E:(6,7)(8,9)(19,20)/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,25.1,26.1/rA:49ClClClOO1O1NNNCC3C3C3C3C3C3C3C3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s10;s8;s9s12;s1s11;s11;s13s15;s13s16;s8;s8;s5s7s9;s4s6s12;s14;s2s19;s3s20;s4;s26;s10;s7;s16;s17;s18;s19;s19;s20;s20;s9;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.002013 0.000000 6.474154 7.372681 0.000000 4.547332 8.722820 9.772274 0.000000 5.250047 10.486645 9.739405 6.234301 0.000000 6.502641 9.040045 11.411449 2.328495 6.488787 0.000000 3.368216 9.488765 8.805614 4.072582 2.348847 4.902442 0.000000 5.232821 4.150369 4.150107 6.706350 7.703937 7.870806 6.510732 0.000000 5.554153 9.441109 10.240287 4.751689 2.338662 4.403026 2.339388 7.332795 0.000000 3.138105 8.607652 8.582110 2.684955 3.704688 3.784552 1.489014 5.857677 2.811349 0.000000 2.815228 7.229635 7.236419 3.214209 4.389024 4.467646 2.495031 4.316528 3.653330 1.541664 0.000000 4.624396 8.719751 9.801109 2.365923 4.163602 2.465459 2.470488 6.637279 2.397386 1.528539 2.565780 0.000000 4.115487 4.955858 4.962636 5.435679 6.492714 6.641580 5.145410 1.410750 6.037739 4.447010 2.905782 5.263200 0.000000 5.621848 9.104836 10.512197 3.678879 3.631499 3.011897 2.782651 7.287558 1.399050 2.516645 3.453539 1.386690 5.961620 0.000000 1.843595 7.278115 6.048791 4.035716 5.049070 5.686382 3.215645 3.741813 4.845709 2.581693 1.411042 3.870984 2.445845 4.805570 0.000000 4.102768 6.047608 7.304043 3.739832 4.956556 4.439200 3.504946 3.762766 3.848443 2.600650 1.416251 2.959551 2.466115 3.551397 2.385380 0.000000 2.767720 6.325660 4.803123 5.073069 6.054288 6.657899 4.493971 2.471133 5.905975 3.896652 2.488675 5.039856 1.428742 5.897002 1.401750 2.806782 0.000000 4.618685 4.804487 6.332754 4.825307 5.976817 5.596552 4.707080 2.480237 5.098688 3.902290 2.477091 4.355884 1.428804 4.900601 2.775915 1.406007 2.440297 0.000000 6.586734 2.804357 5.004447 7.463657 8.430261 8.278336 7.427935 1.473589 7.852337 6.746896 5.235858 7.277991 2.513234 7.767498 4.958560 4.332404 3.826185 2.926718 0.000000 5.409372 5.012222 2.802579 7.588195 8.529214 9.016976 7.306429 1.473510 8.435313 6.738963 5.237759 7.708556 2.516787 8.453370 4.318319 4.982550 2.916824 3.834555 2.516524 0.000000 4.627234 9.755169 9.492910 4.997573 1.264601 5.261250 1.376058 7.080773 1.421937 2.534561 3.373599 2.902386 5.776983 2.503005 4.250548 3.968776 5.368853 5.142712 7.811838 7.995160 0.000000 5.247362 8.743216 10.368692 1.408857 5.619862 1.264182 3.792974 7.037232 3.770497 2.572625 3.329783 1.471441 5.731600 2.507626 4.509385 3.570349 5.576037 4.821722 7.619669 8.102371 4.361808 0.000000 7.095761 9.556921 11.794408 4.475089 4.737402 2.951170 4.267087 8.329115 2.444403 3.964749 4.801431 2.594988 7.079569 1.511692 6.195473 4.619166 7.199730 5.861930 8.607246 9.595247 3.790380 3.091164 0.000000 7.236690 1.889682 6.006355 7.347882 9.346367 8.064442 8.109671 2.483787 8.441464 7.188319 5.735623 7.519881 3.285466 8.107045 5.589264 4.747769 4.567536 3.437289 1.540865 3.385326 8.571419 7.568602 8.797934 0.000000 5.595076 6.008508 1.889141 8.455374 8.309236 9.876586 7.422219 2.486056 8.611358 7.157803 5.734080 8.260443 3.289091 8.873239 4.734930 5.608917 3.429486 4.572579 3.381011 1.541283 7.997539 8.882547 10.089716 4.603694 0.000000 5.647063 9.070268 10.547094 1.491036 7.711404 2.722263 5.553399 7.462515 6.136466 4.169992 4.534778 3.743863 6.332463 4.949486 5.195535 4.889764 6.051344 5.774085 8.140282 8.286041 6.471551 2.456614 5.461316 7.759130 9.325414 0.000000 5.318288 9.302755 10.027009 2.420702 8.398373 4.216258 6.097097 7.383335 7.135591 4.749960 4.907948 4.773187 6.361240 6.099568 5.160052 5.451206 5.885015 6.136303 8.220121 7.959233 7.215083 3.730389 6.815981 7.821883 9.035203 1.525551 0.000000 2.755682 9.175471 8.729905 2.315451 4.430582 3.948708 2.091993 6.273735 3.741859 1.102353 2.143591 2.150796 4.888876 3.331717 2.741671 3.371857 4.110854 4.557980 7.289402 6.994135 3.345476 2.698048 4.685869 7.641707 7.474381 3.701443 4.043665 0.000000 2.827005 9.896430 8.397369 4.646035 2.564481 5.775100 1.022397 6.582882 3.265171 2.159137 2.886379 3.395926 5.272999 3.802685 3.152259 4.065018 4.397902 5.104535 7.637145 7.190529 2.044014 4.606721 5.280072 8.417417 7.168935 6.084394 6.406590 2.402573 0.000000 4.975499 6.271465 8.331506 3.698009 4.929155 3.790524 3.685873 4.638439 3.370855 2.795822 2.162648 2.567186 3.450024 2.882989 3.383482 1.095569 3.902251 2.160785 4.956355 5.950355 3.880453 3.142752 3.711095 5.228205 6.587821 4.815233 5.658832 3.681058 4.453064 0.000000 2.830773 6.807477 3.978108 5.855388 6.717269 7.610200 5.205638 2.744429 6.824870 4.731619 3.452316 5.984955 2.208268 6.879498 2.150512 3.897293 1.091770 3.449696 4.212456 2.593744 6.142848 6.496848 8.225151 5.000394 2.935888 6.750992 6.368301 4.786680 4.920831 4.992821 0.000000 5.711496 3.968778 6.804209 5.469299 6.612078 5.884858 5.549402 2.743235 5.553620 4.751809 3.445891 4.939816 2.199343 5.308572 3.868324 2.151320 3.445052 1.093185 2.594006 4.211387 5.804289 5.310413 6.038501 2.931604 4.997013 6.298382 6.776316 5.474475 6.037539 2.454421 4.381045 0.000000 7.300959 2.969876 4.587374 8.526736 9.158123 9.377374 8.291237 2.111135 8.754749 7.709488 6.188861 8.310411 3.378599 8.763922 5.785035 5.352397 4.550730 3.956608 1.104226 2.572441 8.642285 8.702335 9.617041 2.169577 3.150729 9.204126 9.216066 8.245242 8.425457 5.993546 4.734799 3.635153 0.000000 6.748291 2.940338 5.718634 7.404345 7.855749 7.962844 7.079014 2.134793 7.221109 6.494146 5.057830 6.901684 2.705790 7.209514 5.023411 3.989481 4.087424 2.658527 1.104348 3.371301 7.281765 7.356857 7.964530 2.181559 3.951611 8.189587 8.461794 7.180030 7.377949 4.450741 4.658637 2.080055 1.769957 0.000000 4.826082 5.730504 2.940637 7.160022 8.583562 8.809240 7.134175 2.135275 8.496115 6.493553 5.065916 7.545365 2.713936 8.435933 3.984289 5.054180 2.652102 4.098230 3.374249 1.104372 7.987461 7.845116 9.639840 3.960848 2.181805 7.781451 7.284205 6.577470 6.949659 6.081463 2.078373 4.660723 3.592757 4.232720 0.000000 6.443222 4.601034 2.962222 8.355099 9.571838 9.722358 8.348535 2.110901 9.381816 7.709928 6.192112 8.592899 3.381651 9.338271 5.338689 5.809452 3.947077 4.561446 2.574727 1.104199 9.018384 8.885329 10.404899 3.157968 2.168734 8.925883 8.560434 7.957918 8.269496 6.709642 3.633998 4.735654 2.317534 3.593318 1.769100 0.000000 6.489945 9.871786 10.897845 5.685917 2.494135 5.053303 3.242198 7.989953 1.021839 3.830445 4.582148 3.321749 6.762468 2.100465 5.755090 4.614940 6.734340 5.766909 8.391445 9.131076 2.062436 4.600398 2.570277 9.020258 9.230600 7.022765 8.091207 4.758332 4.079320 4.038701 7.654580 6.093325 9.252065 7.660938 9.277908 10.057554 0.000000 7.649073 10.656400 12.646494 5.102039 4.818661 3.570606 4.621531 9.319929 2.774619 4.555405 5.601732 3.263310 8.038258 2.158773 6.954028 5.588746 8.048832 6.873635 9.650814 10.546861 4.029006 3.759404 1.106794 9.884125 10.974830 6.053120 7.404759 5.171659 5.581463 4.744409 9.037019 7.100155 10.648414 9.000938 10.559586 11.393557 2.695337 0.000000 7.355822 9.391433 12.047087 4.073239 5.688736 2.131801 4.868819 8.426318 3.377946 4.252139 5.015282 2.741398 7.204139 2.160783 6.408854 4.761410 7.375607 5.959899 8.662354 9.707381 4.638739 2.671916 1.097639 8.661056 10.357408 4.813295 6.260400 4.830019 5.875385 3.820434 8.410659 6.081722 9.713778 8.089446 9.702909 10.454781 3.638801 1.790551 0.000000 7.631026 9.192854 11.819690 5.295560 4.898407 3.762807 4.784852 8.266215 2.681151 4.576844 5.160817 3.344085 7.112335 2.160469 6.551492 4.723148 7.411181 5.814472 8.382130 9.599257 4.099652 3.931575 1.107102 8.614319 10.043673 6.282363 7.628625 5.438260 5.790804 3.729834 8.464923 5.824731 9.347352 7.629988 9.769463 10.367532 2.497604 1.785941 1.800010 0.000000 7.460057 2.433562 5.714438 7.756462 10.104935 8.675745 8.732474 2.803462 9.270023 7.765116 6.299917 8.190436 3.762129 8.900122 5.965550 5.477656 4.848679 4.199058 2.206446 3.248396 9.316792 8.149270 9.648109 1.100115 4.602464 8.042966 7.908621 8.090735 8.961040 6.054428 5.081034 3.880005 2.516321 3.109026 3.675339 2.753518 9.909269 10.726644 9.465546 9.541621 0.000000 6.854515 2.433645 6.657492 6.410755 8.899862 7.041202 7.530848 2.792189 7.786251 6.487938 5.121583 6.683003 3.115888 7.312214 5.162825 4.086623 4.357890 2.942896 2.209357 3.894344 8.020229 6.609656 7.943236 1.099317 5.181566 6.762479 6.917333 6.923847 7.926230 4.466487 4.959732 2.429342 3.104226 2.565024 4.268361 3.885282 8.398748 9.035399 7.724735 7.817606 1.807036 0.000000 4.793988 6.661613 2.433516 7.996284 7.373496 9.450799 6.560507 2.799768 7.862840 6.448801 5.122784 7.644974 3.125280 8.226936 4.078400 5.186309 2.940398 4.366116 3.894804 2.211320 7.132326 8.389442 9.514845 5.185405 1.099243 8.986977 8.738787 6.769122 6.231020 6.189333 2.437005 4.961712 3.882462 4.263535 2.565711 3.104610 8.485497 10.336834 9.861240 9.511137 5.318576 5.591731 0.000000 6.463047 5.711058 2.433212 9.118962 8.578085 10.349386 7.927556 2.803060 8.879701 7.726954 6.290679 8.733963 3.759301 9.209770 5.456671 5.975324 4.187332 4.848068 3.238968 2.206537 8.340319 9.413669 10.347448 4.596753 1.100124 10.022208 9.847927 8.165820 7.738876 6.858851 3.882362 5.071837 2.742627 3.659897 3.109226 2.517211 9.401556 11.248014 10.654318 10.184335 4.708054 5.309221 1.806342 0.000000 6.268800 8.381868 10.624520 2.118216 8.150588 2.642013 6.090088 7.266378 6.392515 4.648725 4.781587 4.053995 6.237167 5.137776 5.519785 4.814607 6.202909 5.557513 7.762721 8.188210 6.889772 2.699548 5.467172 7.221046 9.326960 1.105207 2.201002 4.396446 6.707231 4.627849 6.968580 5.906310 8.838025 7.792861 7.775003 8.733074 7.218071 6.175592 4.698619 6.155993 7.529987 6.173467 9.092445 9.948920 0.000000 6.375286 10.053221 11.585355 2.118145 8.007642 2.674717 5.949042 8.519150 6.373063 4.693441 5.329331 4.067786 7.350371 5.132568 6.074882 5.731444 7.034422 6.724323 9.181284 9.360691 6.785030 2.717147 5.455101 8.805777 10.360060 1.105297 2.201121 4.190275 6.511566 5.532353 7.737721 7.226191 10.255067 9.174887 8.854681 10.020142 7.201120 5.875961 4.742084 6.370533 9.117841 7.789838 9.974580 11.052561 1.787403 0.000000 4.951033 10.108284 10.132542 2.680414 8.177647 4.656922 5.862218 7.813422 7.143589 4.673167 5.032533 4.880323 6.728633 6.218631 5.172246 5.827345 6.034338 6.607304 8.785937 8.287065 7.058652 4.020772 7.050116 8.538457 9.234920 2.180090 1.103478 3.777942 6.045116 6.103846 6.422985 7.364083 9.755641 9.027280 7.544449 8.968669 8.120651 7.523439 6.605455 7.939597 8.617761 7.688880 8.837529 10.103672 3.115775 2.549119 0.000000 4.797942 8.440743 9.006012 2.671396 8.304653 4.634052 5.991900 6.412143 7.149608 4.614759 4.433447 4.858240 5.477124 6.213034 4.491447 4.915020 5.025415 5.402435 7.279976 6.923304 7.146640 4.001221 7.051874 6.883969 8.045804 2.178489 1.103483 3.991966 6.241463 5.286167 5.457496 6.062898 8.242550 7.607324 6.230105 7.492630 8.124768 7.752664 6.568466 7.760558 6.908338 6.037446 7.814333 8.870026 2.552387 3.114669 1.789391 0.000000 6.339627 9.745483 10.741614 3.393116 9.480535 4.850522 7.190846 8.128806 8.143752 5.837124 5.962311 5.758047 7.210647 7.041895 6.186527 6.405076 6.806234 6.998660 8.893917 8.660820 8.287024 4.590135 7.625641 8.338381 9.823212 2.165416 1.105403 5.140887 7.506609 6.569203 7.240243 7.555889 9.872663 9.192047 7.958510 9.165082 9.076339 8.196965 6.964965 8.434741 8.338798 7.423142 9.605534 10.640968 2.546591 2.552054 1.790746 1.791693 0.000000 C18H22Cl3N3O3 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 0 412.56989999999973 AuxInfo=1/0/N:27,23,26,18,16,24,25,19,20,17,14,13,11,15,12,10,22,21,2,3,1,9,7,8,6,5,4/E:(6,7)(8,9)(19,20)/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,25.1,26.1/rA:49ClClClOO1O1NNNCC3C3C3C3C3C3C3C3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s10;s8;s9s12;s1s11;s11;s13s15;s13s16;s8;s8;s5s7s9;s4s6s12;s14;s2s19;s3s20;s4;s26;s10;s7;s16;s17;s18;s19;s19;s20;s20;s9;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1668596 0.0791460 0.0701748 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= 23871 NPrTT= 118000 LenC2= 19014 LenP2D= 56214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.61D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 317 317 317 317 317 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -2467.10837736460 -2467.25474394470 -0.146366580099 -2467.30644782358 -0.051703878879 -2466.65922453931 0.647223284266 -2467.56621454578 -0.906990006470 -2467.60358825913 -0.037373713341 -2467.61289414011 -0.009305880989 -2467.61344956336 -0.000555423248 -2467.61349673493 -0.000047171565 -2467.61351232460 -0.000015589676 -2467.61362531028 -0.000112985676 -2467.61362892120 -0.000003610926 -2467.61362539804 0.000003523161 -2467.61363023703 -0.000004838986 -2467.61363039033 -0.000000153298 -2467.61363039272 -0.000000002397 -2467.61363039303 -0.000000000309 -2467.61363039319 -0.000000000152 -2467.61363039325 -0.000000000065 -2467.61363039 19 2.458511216100e+03 -1.169494901242e+04 3.828595819155e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 365992 IEndB= 365992 NGot= 939524096 MDV= 939289327 LenX= 939289327 LenY= 939174642 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523264 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= 670000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 4.63D+02 1.30D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 1.61D+02 2.66D+00. 147 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 6.60D-01 7.36D-02. 147 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 5.37D-04 1.35D-03. 110 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 8.75D-08 3.33D-05. 14 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 6.47D-12 2.97D-07. 3 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 2.74D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 715 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.633 -1.351 265.310 22.112 -9.472 242.504 468.912 -6.057 489.588 42.523 -31.411 459.294 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9156.800S 2018-04-17T21:41:33.000+02:00 -100.71660 -100.70188 -100.70070 -18.80044 -18.75237 -18.73872 -14.05510 -14.05237 -14.03131 -10.03520 -10.02737 -9.98543 -9.97957 -9.97719 -9.97341 -9.97235 -9.96902 -9.96890 -9.96797 -9.95545 -9.93013 -9.92920 -9.92855 -9.92566 -9.92241 -9.90786 -9.89603 -9.19560 -9.18047 -9.17929 -7.02097 -7.00783 -7.00752 -7.00621 -7.00504 -6.99266 -6.99240 -6.99148 -6.99120 -0.99977 -0.97151 -0.92103 -0.90235 -0.88984 -0.85151 -0.81786 -0.79035 -0.78406 -0.76896 -0.75266 -0.71594 -0.71019 -0.70461 -0.68230 -0.68052 -0.65881 -0.62880 -0.60333 -0.59877 -0.59107 -0.58174 -0.56537 -0.55033 -0.53628 -0.50955 -0.50603 -0.48589 -0.47677 -0.46143 -0.45365 -0.44524 -0.44359 -0.43785 -0.43303 -0.42999 -0.42431 -0.41592 -0.41346 -0.40371 -0.39716 -0.39495 -0.39096 -0.38359 -0.37443 -0.37172 -0.37080 -0.36792 -0.36306 -0.35908 -0.35769 -0.35211 -0.35018 -0.34914 -0.34779 -0.34176 -0.32369 -0.31920 -0.31234 -0.29973 -0.29318 -0.28513 -0.27853 -0.27004 -0.26699 -0.26613 -0.26473 -0.25203 -0.23707 -0.22972 -0.22328 -0.21774 -0.20755 -0.19367 -0.08357 -0.05981 -0.05072 -0.04809 -0.03369 -0.02892 -0.00094 0.03099 0.04498 0.05137 0.05691 0.05997 0.07420 0.07565 0.08000 0.08359 0.08754 0.09041 0.09081 0.10277 0.10399 0.10603 0.11256 0.12334 0.12950 0.13256 0.13956 0.14465 0.14892 0.15133 0.15442 0.15959 0.16088 0.16406 0.16780 0.16971 0.17259 0.17822 0.18445 0.18746 0.18909 0.19324 0.19663 0.20284 0.20610 0.21394 0.21777 0.22948 0.23203 0.23801 0.24322 0.24624 0.25071 0.25684 0.26056 0.26550 0.27008 0.27079 0.28064 0.28742 0.29054 0.29691 0.29844 0.30465 0.30882 0.31411 0.31828 0.33082 0.33331 0.33697 0.34019 0.35324 0.35556 0.36004 0.36217 0.36583 0.37599 0.38277 0.38498 0.39755 0.39946 0.40434 0.41046 0.41595 0.42074 0.42481 0.43456 0.44068 0.44432 0.44717 0.45532 0.45553 0.46404 0.48038 0.48781 0.49883 0.51280 0.52139 0.53619 0.54168 0.54764 0.55133 0.55519 0.55943 0.56950 0.58138 0.59823 0.60314 0.61365 0.61969 0.63523 0.65504 0.66936 0.67524 0.68254 0.68882 0.69652 0.70179 0.70515 0.71251 0.71591 0.73106 0.74143 0.75392 0.77199 0.78740 0.79119 0.79874 0.81557 0.82534 0.83088 0.83711 0.85395 0.86326 0.86387 0.87418 0.87855 0.88679 0.90028 0.90706 0.90840 0.91649 0.93002 0.94235 0.94422 0.95464 0.95797 0.98985 0.99746 1.00153 1.01172 1.02249 1.03265 1.03521 1.05781 1.06720 1.07000 1.07393 1.08365 1.09568 1.10350 1.10795 1.11514 1.12907 1.14462 1.15509 1.17156 1.17871 1.18147 1.20221 1.21667 1.23736 1.25437 1.26908 1.28605 1.30334 1.35400 1.39791 1.44142 1.46613 1.48052 1.50244 1.55711 1.65502 1.68936 1.77410 5.87951 5.89091 5.89225 5.89376 5.89676 5.90681 5.91112 5.91223 5.94264 8.64598 8.66154 8.87066 22.28055 22.39361 22.41151 22.46306 22.47440 22.49472 22.54386 22.56261 22.56747 22.58423 22.60088 22.61827 22.62117 22.64984 22.68557 22.73001 22.73573 22.79160 31.47304 31.48716 31.52828 41.52478 41.54362 41.56557 217.51951 217.53719 217.78093 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 Cl Cl Cl O O O N N N C 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 -0.070734 -0.052492 -0.050592 -0.292267 -0.267350 -0.282681 -0.339640 -0.175663 -0.402919 -0.337178 0.661601 0.059709 0.480177 0.248198 -0.410773 -0.380789 -0.361384 -0.412923 -0.386637 -0.392883 0.123279 0.128234 -0.812026 -0.586539 -0.584762 -0.211979 -0.675403 0.310731 0.339707 0.247523 0.263310 0.237387 0.251416 0.251340 0.251411 0.251945 0.334933 0.247375 0.319417 0.228261 0.269601 0.293436 0.295591 0.269593 0.225900 0.227159 0.229677 0.230185 0.210520 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 Cl Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C -0.070734 -0.052492 -0.050592 -0.292267 -0.267350 -0.282681 0.000067 -0.175663 -0.067986 -0.026447 0.661601 0.059709 0.480177 0.248198 -0.410773 -0.133266 -0.098074 -0.175537 0.116119 0.110473 0.123279 0.128234 -0.016973 -0.023502 -0.019578 0.241079 -0.005022 0.00000 4.17140832e-01 1.12570573e+00 5.08097562e-01 3.05633239e+02 -1.35117260e+00 2.65310458e+02 2.21115469e+01 -9.47201018e+00 2.42504451e+02 -7.4121 -3.7588 -3.4413 -0.0019 -0.0002 0.0005 11.6597 15.7371 26.2398 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7732 15.6719 26.2235 28.3961 33.4401 40.3977 44.3967 55.6038 64.9448 67.5082 73.6447 90.1116 103.3179 115.9138 126.1990 132.0423 152.3746 164.9587 179.0266 186.5316 207.3996 215.3633 233.8952 241.0930 253.2727 266.0908 280.7802 311.9722 335.6680 346.9547 364.2785 375.9876 396.5742 420.3346 427.8940 444.1820 455.4796 491.4961 535.7523 543.6207 562.1462 575.5211 592.2939 613.7179 642.3582 655.1489 663.0517 679.4826 692.0810 701.9838 722.5542 733.4922 759.4638 780.8180 784.0840 786.6155 791.5767 798.2126 819.8794 840.3002 844.0948 850.3574 916.6875 957.1742 960.7005 993.5425 1000.1981 1012.3001 1017.5695 1034.0615 1036.3161 1043.5843 1044.2375 1051.8031 1079.5283 1111.7682 1120.0202 1131.3836 1136.4715 1160.8637 1184.1814 1210.7833 1213.2903 1221.9020 1247.8539 1252.8393 1256.6650 1258.4017 1279.8493 1283.0358 1291.7520 1294.9839 1316.6820 1351.6541 1353.5105 1358.9565 1369.8727 1380.4014 1384.9292 1396.6279 1400.1478 1412.3226 1423.3314 1434.1332 1458.6616 1458.8447 1460.1565 1464.2021 1473.9782 1485.3404 1487.4616 1491.3902 1494.2323 1509.1136 1549.8820 1595.0774 1623.0915 1644.2483 1675.7170 2977.8889 2994.6245 3007.1515 3014.1485 3018.8395 3052.9209 3053.3182 3063.0385 3064.0509 3064.6673 3070.2687 3075.9103 3091.2496 3105.8242 3132.9227 3136.0634 3147.4341 3148.5780 3166.6496 3179.4847 3544.9762 3554.2425 8.7365 5.0526 4.6488 12.6112 7.9085 7.4724 7.4813 1.6169 2.1291 3.3814 6.3182 3.1086 3.8777 2.7562 3.6189 2.9028 8.0839 4.2368 5.4746 7.1077 5.9448 5.1293 4.2655 4.0175 1.4532 4.3865 3.6125 4.3002 5.4521 5.5521 5.3497 6.9461 5.4475 4.8287 4.9256 3.8393 3.9025 4.4834 3.2270 4.5281 4.3882 3.7873 2.6864 2.0034 1.4627 3.5385 6.2371 6.2529 4.4618 5.0022 4.9432 6.0393 4.3636 2.6795 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