Gaussian 09 GINC-KIMIK2071 CBGUSER 000282386 EM64L-G09RevD.01 24-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 389.1688999999997 0 1 AuxInfo=1/0/N:25,23,24,22,21,18,16,17,15,20,14,27,13,19,11,10,12,9,28,26,8,6,5,7,2,1,4,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:45ClClONCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s3s6;s6;s5;s9;s7;s8;s11s13;s9;s10;s10;s11;s12;s12;s15;s18s21;s16;s17;s23s24;s1s19;s20;s2s26s27;s5;s7;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-493.inp" -scrdir="/scratch/" chk=000282386.chk nprocshared=4 mem=3GB #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 000282386 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 35 35 16 14 12 12 12 12 12 12 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 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 27 26 28 7 8 5 7 31 6 10 29 8 9 12 30 13 11 15 16 17 14 18 19 20 14 32 33 21 34 23 35 24 36 22 37 26 38 27 39 22 40 41 25 42 25 43 44 28 28 45 1.7127 1.714 1.4689 1.3765 1.497 1.4791 1.0252 1.5107 1.5226 1.1302 1.3836 1.4345 1.5123 1.1189 1.4309 1.4223 1.4315 1.4036 1.4004 1.4349 1.4289 1.4013 1.4027 1.3669 1.0885 1.0909 1.3733 1.0893 1.3969 1.0889 1.3985 1.0909 1.3732 1.0895 1.3971 1.0958 1.397 1.0903 1.4234 1.0895 1.0879 1.3992 1.0889 1.3978 1.0892 1.0885 1.4004 1.3983 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 7 4 4 4 6 6 10 5 5 8 3 3 3 4 4 12 3 3 6 6 6 11 5 5 16 9 9 14 7 7 19 8 8 14 11 11 13 9 9 21 10 10 23 10 10 24 11 11 22 12 12 26 12 12 27 15 15 22 18 18 21 16 16 25 17 17 25 23 23 24 1 1 19 20 20 28 2 2 26 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 8 7 31 31 6 10 29 10 29 29 8 9 9 4 12 30 12 30 30 6 13 13 11 15 15 16 17 17 14 18 18 19 20 20 14 32 32 13 33 33 21 34 34 23 35 35 24 36 36 22 37 37 26 38 38 27 39 39 22 40 40 21 41 41 25 42 42 25 43 43 24 44 44 19 28 28 28 45 45 26 27 27 116.2718 113.209 111.9334 112.0516 109.1488 111.4513 104.9482 113.6488 107.712 109.5043 119.7814 121.6267 118.4983 108.1655 104.5821 104.5307 110.3614 115.017 113.3372 124.248 112.724 123.0275 119.0869 122.4397 118.4732 118.7798 121.6188 119.5861 119.972 119.5095 120.5183 119.6093 119.8244 120.5662 118.447 118.533 123.019 120.9397 118.5049 120.5553 120.7591 119.0514 120.1858 120.1561 120.2435 119.5996 120.1271 120.0554 119.8087 120.6743 118.6235 120.7022 119.0879 119.7687 121.143 120.1248 120.4339 119.4409 120.6295 120.6532 118.7172 119.9527 121.0546 118.9927 120.1254 119.9184 119.956 120.1879 119.7964 120.0152 119.8169 120.0571 120.1255 119.6728 119.96 120.3672 119.3505 120.5486 120.1006 119.9434 119.554 120.5026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 8 8 8 7 7 7 7 7 31 31 31 5 5 5 31 31 31 4 4 10 10 29 29 4 4 6 6 29 29 5 5 9 9 5 5 8 8 3 3 4 4 30 30 3 3 6 6 6 6 15 15 6 6 11 11 5 5 17 17 5 5 16 16 9 9 18 18 9 9 14 14 7 7 20 20 7 7 19 19 8 8 32 32 9 9 34 34 10 10 35 35 10 10 36 36 11 11 37 37 12 12 38 38 12 12 39 39 15 15 40 40 16 16 42 42 17 17 43 43 1 1 19 19 20 20 45 45 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 7 7 7 8 8 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 14 14 14 14 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 26 26 26 26 27 27 27 27 22 22 22 22 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 4 12 30 6 13 6 10 29 6 10 29 3 12 30 3 12 30 8 9 8 9 8 9 16 17 16 17 16 17 3 13 3 13 11 15 11 15 19 20 19 20 19 20 14 32 14 32 14 18 14 18 21 34 21 34 23 35 23 35 24 36 24 36 13 33 13 33 22 37 22 37 26 38 26 38 27 39 27 39 11 33 11 33 22 40 22 40 25 42 25 42 25 43 25 43 21 41 21 41 1 28 1 28 28 45 28 45 18 41 18 41 24 44 24 44 23 44 23 44 2 27 2 27 2 26 2 26 42.096 159.7247 -80.9163 -9.3331 170.4015 48.3707 -77.9757 163.587 176.1802 49.8337 -68.6035 -63.3665 -177.2205 53.0261 168.8857 55.0316 -74.7217 -13.6773 162.7521 111.3997 -72.1709 -127.1016 49.3278 -81.941 96.6286 154.2234 -27.207 33.7293 -147.7011 -5.7251 174.5669 177.7342 -1.9737 -174.9644 5.2018 1.5094 -178.3244 -52.6736 127.2045 63.4404 -116.6815 -165.9138 13.9643 -178.7687 1.5814 0.9695 -178.6803 -0.1292 179.7116 179.7112 -0.448 -179.768 0.937 0.3973 -178.8977 178.3718 -1.9432 -0.2275 179.4575 -178.3784 2.7057 0.18 -178.7359 -0.8968 179.2244 179.264 -0.6148 0.1829 -179.8094 -179.9771 0.0306 -179.949 0.2498 0.1738 -179.6273 179.8056 -0.4109 -0.3175 179.466 0.5035 -179.6202 -179.8634 0.0129 -0.0739 -179.9415 179.2131 -0.6545 0.0546 179.8884 -179.6324 0.2014 0.0405 -179.6859 178.9591 -0.7673 0.1464 -179.9306 -179.8615 0.0616 -179.9993 0.0578 -0.201 179.856 0.2253 -179.9678 -179.5604 0.2465 -0.2034 179.8719 179.6667 -0.2579 0.1666 179.9064 -179.6672 0.0727 -0.2142 -179.9539 179.5115 -0.2281 -0.0658 179.9092 179.877 -0.148 179.9804 0.0053 0.1726 -179.8025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 270 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 45 45 45 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= 22155 NPrTT= 112265 LenC2= 18080 LenP2D= 55717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 3.00D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00355 0.00547 0.00737 0.00906 0.01396 0.01444 0.01489 0.01584 0.01689 0.01699 0.01730 0.01894 0.01946 0.01965 0.02001 0.02057 0.02067 0.02068 0.02074 0.02089 0.02090 0.02095 0.02097 0.02102 0.02104 0.02105 0.02106 0.02110 0.02113 0.02114 0.02117 0.02118 0.02122 0.02143 0.02171 0.02212 0.02268 0.02576 0.04899 0.05530 0.05669 0.06192 0.06779 0.09080 0.10549 0.15091 0.15278 0.15960 0.15992 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16006 0.16017 0.16101 0.16234 0.19071 0.19595 0.20901 0.22001 0.22002 0.22007 0.22456 0.22681 0.23107 0.23515 0.23608 0.24486 0.24576 0.24729 0.24876 0.24978 0.24997 0.25018 0.25350 0.26353 0.27205 0.30288 0.30705 0.30883 0.31592 0.31752 0.33103 0.34174 0.34204 0.34340 0.34711 0.34718 0.34754 0.34792 0.34866 0.34878 0.34905 0.34919 0.34942 0.34973 0.34994 0.35049 0.35276 0.36883 0.38366 0.38963 0.39674 0.40756 0.41194 0.41617 0.41731 0.41812 0.41920 0.42250 0.43594 0.44973 0.45397 0.45447 0.45657 0.45897 0.45924 0.46050 0.46318 0.47422 0.48357 0.48521 0.50059 0.51065 RFO step: Lambda=-6.40722646D-07. 1 2 3 0.00179259 0.00000252 0.00000000 0.00000300 0.00000282 0.00000282 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 3.42345 3.42133 2.82649 2.66285 2.81947 2.74954 1.93667 2.88595 2.91479 2.09403 2.65611 2.72883 2.85615 2.10904 2.70474 2.74037 2.71423 2.68251 2.67906 2.71367 2.70573 2.67404 2.66957 2.62390 2.06718 2.07134 2.64200 2.06828 2.66810 2.07632 2.67121 2.07149 2.63978 2.07261 2.65858 2.06598 2.66658 2.07016 2.70014 2.07062 2.06974 2.67414 2.07084 2.67144 2.07096 2.07048 2.67036 2.66448 2.06626 1.98621 1.99487 2.00168 1.99563 1.88127 1.95042 1.84580 2.01067 1.88585 1.88188 2.09906 2.11173 2.07084 1.88493 1.88434 1.83625 1.94848 1.97642 1.92723 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-0.00008 0.00005 -0.00006 0.00007 -0.00006 0.00002 -0.00026 -0.00018 0.00027 0.00011 0.00005 -0.00010 0.00003 -0.00010 -0.00004 -0.00017 -0.00037 -0.00004 -0.00014 0.00019 0.00033 0.00000 0.00012 -0.00020 0.00015 0.00008 0.00007 0.00000 -0.00021 -0.00015 -0.00006 0.00001 3.42286 3.42080 2.82792 2.66244 2.81925 2.74873 1.93672 2.88599 2.91507 2.09392 2.65643 2.72867 2.85598 2.10905 2.70489 2.74035 2.71428 2.68253 2.67915 2.71374 2.70579 2.67398 2.66966 2.62390 2.06726 2.07136 2.64208 2.06831 2.66817 2.07640 2.67127 2.07154 2.63988 2.07264 2.65862 2.06607 2.66650 2.07017 2.70023 2.07067 2.06978 2.67422 2.07088 2.67154 2.07099 2.07051 2.67086 2.66452 2.06637 1.98631 1.99543 2.00220 1.99625 1.88092 1.95053 1.84588 2.01061 1.88635 1.88163 2.09888 2.11173 2.07103 1.88513 1.88408 1.83560 1.94884 1.97712 1.92677 2.16165 1.99428 2.12725 2.08818 2.13716 2.05779 2.07533 2.13425 2.07202 2.08004 2.08905 2.11404 2.07982 2.11183 2.09147 2.09126 2.05968 2.13223 2.10834 2.07724 2.09760 2.11458 2.08973 2.07874 2.11003 2.08569 2.08745 2.10368 2.08636 2.09259 2.11180 2.07012 2.10127 2.09097 2.08836 2.10381 2.09986 2.09659 2.08673 2.10622 2.09028 2.08667 2.08693 2.10317 2.09309 2.09345 2.09440 2.09530 2.09978 2.09016 2.09318 2.08731 2.09750 2.09831 2.07176 2.11194 2.09948 2.08948 2.11133 2.08237 2.11734 2.07073 2.09511 0.78359 2.89341 -1.33261 -0.20111 2.94251 0.86924 -1.35672 2.88349 -3.05821 0.99901 -1.04396 -1.17584 3.03839 0.84997 2.74890 0.67995 -1.50847 -0.22967 2.85123 1.96106 -1.24123 -2.21708 0.86382 -1.44980 1.63050 2.67909 -0.52379 0.57146 -2.63141 -0.08296 3.05646 3.11792 -0.02584 -3.06720 0.06322 0.01465 -3.13812 -1.05330 2.09992 1.01628 -2.11369 -3.05090 0.10232 -3.12479 0.01139 0.01878 -3.12823 0.00313 3.13383 -3.12779 0.00291 -3.13177 0.02751 -0.00117 -3.12508 3.06942 -0.07887 -0.01309 3.12180 -3.06499 0.11245 0.01542 -3.09032 -0.01057 3.13279 -3.14111 0.00224 -0.00226 -3.14105 3.12823 -0.01056 -3.12563 0.02662 0.00448 -3.12646 3.12309 -0.02009 -0.00680 3.13320 0.00004 3.13985 -3.13591 0.00390 -0.00129 -3.13857 3.12272 -0.01455 0.00155 3.13490 -3.13334 0.00002 -0.00629 -3.13571 3.09933 -0.03010 -0.00022 3.14159 3.13852 -0.00286 -3.13881 -0.00010 -0.00797 3.13074 0.00470 -3.14060 -3.13531 0.00257 0.00202 -3.13979 3.13930 -0.00250 0.00782 3.13703 -3.12553 0.00368 -0.00548 -3.13468 3.12392 -0.00528 -0.00200 3.13664 -3.14064 -0.00200 3.13842 -0.00029 0.00048 -3.13824 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000035 0.006555 0.001793 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.262050e-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 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 27 26 28 7 8 5 7 31 6 10 29 8 9 12 30 13 11 15 16 17 14 18 19 20 14 32 33 21 34 23 35 24 36 22 37 26 38 27 39 22 40 41 25 42 25 43 44 28 28 45 1.8116 1.8105 1.4957 1.4091 1.492 1.455 1.0248 1.5272 1.5424 1.1081 1.4056 1.444 1.5114 1.1161 1.4313 1.4501 1.4363 1.4195 1.4177 1.436 1.4318 1.415 1.4127 1.3885 1.0939 1.0961 1.3981 1.0945 1.4119 1.0987 1.4135 1.0962 1.3969 1.0968 1.4069 1.0933 1.4111 1.0955 1.4289 1.0957 1.0953 1.4151 1.0958 1.4137 1.0959 1.0956 1.4131 1.41 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0002|-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 7 5 5 7 4 4 4 6 6 10 5 5 8 3 3 3 4 4 12 3 3 6 6 6 11 5 5 16 9 9 14 7 7 19 8 8 14 11 11 13 9 9 21 10 10 23 10 10 24 11 11 22 12 12 26 12 12 27 15 15 22 18 18 21 16 16 25 17 17 25 23 23 24 1 1 19 20 20 28 2 2 26 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 8 7 31 31 6 10 29 10 29 29 8 9 9 4 12 30 12 30 30 6 13 13 11 15 15 16 17 17 14 18 18 19 20 20 14 32 32 13 33 33 21 34 34 23 35 35 24 36 36 22 37 37 26 38 38 27 39 39 22 40 40 21 41 41 25 42 42 25 43 43 24 44 44 19 28 28 28 45 45 26 27 27 113.8017 114.2976 114.688 114.3413 107.7889 111.7508 105.7564 115.2028 108.0514 107.8237 120.2675 120.9935 118.6504 107.9984 107.9644 105.2093 111.6394 113.2402 110.4222 123.8274 114.272 121.9004 119.6441 122.4548 117.8984 118.8992 122.2925 118.717 119.1779 119.6907 121.1284 119.153 120.9992 119.8445 119.8122 118.0274 122.1596 120.7996 119.0219 120.1784 121.1633 119.7326 119.0967 120.8954 119.5011 119.6024 120.5318 119.5424 119.8946 121.0016 118.6121 120.3861 119.7718 119.6537 120.5718 120.3248 120.1128 119.5623 120.6734 119.7584 119.5678 119.5723 120.4921 119.9356 119.9465 120.0011 120.0509 120.3093 119.7582 119.9289 119.5935 120.1786 120.2239 118.685 121.0022 120.3126 119.6892 120.975 119.3356 121.3157 118.6279 120.0562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 8 8 8 7 7 7 7 7 31 31 31 5 5 5 31 31 31 4 4 10 10 29 29 4 4 6 6 29 29 5 5 9 9 5 5 8 8 3 3 4 4 30 30 3 3 6 6 6 6 15 15 6 6 11 11 5 5 17 17 5 5 16 16 9 9 18 18 9 9 14 14 7 7 20 20 7 7 19 19 8 8 32 32 9 9 34 34 10 10 35 35 10 10 36 36 11 11 37 37 12 12 38 38 12 12 39 39 15 15 40 40 16 16 42 42 17 17 43 43 1 1 19 19 20 20 45 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 7 7 7 8 8 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 14 14 14 14 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 26 26 26 26 27 27 27 27 22 22 22 22 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 4 12 30 6 13 6 10 29 6 10 29 3 12 30 3 12 30 8 9 8 9 8 9 16 17 16 17 16 17 3 13 3 13 11 15 11 15 19 20 19 20 19 20 14 32 14 32 14 18 14 18 21 34 21 34 23 35 23 35 24 36 24 36 13 33 13 33 22 37 22 37 26 38 26 38 27 39 27 39 11 33 11 33 22 40 22 40 25 42 25 42 25 43 25 43 21 41 21 41 1 28 1 28 28 45 28 45 18 41 18 41 24 44 24 44 23 44 23 44 2 27 2 27 2 26 2 45.0541 165.9146 -76.1626 -11.6788 168.4665 49.7285 -77.8247 165.1111 -175.4209 57.026 -60.0382 -67.4046 174.0551 48.6814 157.5862 39.0459 -86.3278 -13.1051 163.4259 112.4244 -71.0445 -126.9659 49.5652 -83.0712 93.4078 153.4723 -30.0487 32.7384 -150.7826 -4.7115 175.1325 178.677 -1.4791 -175.7643 3.6245 0.8216 -179.7895 -60.2816 120.3861 58.2789 -121.0534 -174.8017 5.866 -179.0552 0.6205 1.087 -179.2372 0.2003 179.5728 -179.2161 0.1564 -179.4528 1.5438 -0.0538 -179.0572 175.8637 -4.5156 -0.7426 178.878 -175.6068 6.4267 0.8784 -177.0881 -0.6141 179.4985 -179.9773 0.1353 -0.1277 -179.9659 179.2323 -0.6059 -179.0892 1.5096 0.251 -179.1503 178.9522 -1.1515 -0.3755 179.5208 -0.0049 179.8812 -179.6668 0.2193 -0.0813 -179.8381 178.9283 -0.8285 0.0734 179.6144 -179.5469 -0.0059 -0.3493 -179.6638 177.61 -1.7045 -0.0079 179.9968 179.8275 -0.1679 -179.8373 -0.0071 -0.4416 179.3886 0.2536 -179.9498 -179.6433 0.1533 0.1136 -179.891 179.8709 -0.1337 0.4691 179.7406 -179.0717 0.1998 -0.3328 -179.604 178.9805 -0.2906 -0.1229 179.7114 -179.9491 -0.1148 179.8304 -0.0083 0.0305 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 389.1688999999997 AuxInfo=1/0/N:25,23,24,22,21,18,16,17,15,20,14,27,13,19,11,10,12,9,28,26,8,6,5,7,2,1,4,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:45ClClONCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s3s6;s6;s5;s9;s7;s8;s11s13;s9;s10;s10;s11;s12;s12;s15;s18s21;s16;s17;s23s24;s1s19;s20;s2s26s27;s5;s7;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.111251 0.000000 5.288127 6.541837 0.000000 5.530058 6.672609 2.387514 0.000000 6.884766 8.153126 2.916364 1.497034 0.000000 7.101039 8.613838 2.439856 2.450947 1.510731 0.000000 5.208975 6.012655 1.468939 1.479090 2.484759 2.817834 0.000000 6.342120 7.862090 1.376533 2.715259 2.504614 1.383603 2.417159 0.000000 8.329315 10.009160 3.719106 3.791546 2.571547 1.434484 4.245565 2.422001 0.000000 8.005370 8.825053 3.868113 2.495338 1.522625 2.538921 3.163245 3.535341 3.263788 0.000000 8.766960 10.594959 4.157146 4.878530 3.860121 2.462617 5.059257 2.786409 1.422326 4.583899 0.000000 3.990134 4.500327 2.358718 2.455903 3.812562 4.218036 1.512333 3.619633 5.645533 4.503638 6.369157 0.000000 6.904571 8.593455 2.337541 4.119845 3.844620 2.473865 3.682256 1.430908 2.848914 4.808976 2.438070 4.679274 0.000000 8.096254 9.924820 3.597185 4.989062 4.343700 2.836535 4.811028 2.404034 2.474075 5.210305 1.434883 5.938752 1.366922 0.000000 9.339979 10.983070 4.946461 4.438548 2.997706 2.511942 5.183385 3.750836 1.431480 3.298184 2.452243 6.605867 4.279279 3.770689 0.000000 8.606159 9.274366 5.084172 3.242493 2.519152 3.789308 4.152239 4.850558 4.373186 1.403552 5.761664 5.267930 6.156619 6.515612 4.037947 0.000000 8.678866 9.270433 4.024175 3.407474 2.552467 2.932118 3.513454 3.669102 3.497389 1.400358 4.573349 4.905231 4.735130 5.094214 3.674732 2.423178 0.000000 10.087043 12.007506 5.585340 6.184133 5.033232 3.769331 6.460359 4.215303 2.463129 5.599552 1.428921 7.789304 3.738245 2.486580 2.808677 6.642655 5.540109 0.000000 2.693376 4.001775 2.834268 3.048135 4.431315 4.706370 2.518919 4.008249 6.060791 5.433936 6.663080 1.401301 4.877407 6.130840 7.072087 6.167407 6.006072 8.060883 0.000000 4.506532 3.989018 3.499919 3.513219 4.812268 5.340234 2.522870 4.778401 6.765015 5.150405 7.517592 1.402718 5.803448 7.078565 7.662055 5.759914 5.372107 8.932580 2.435249 0.000000 10.538161 12.297645 6.145338 5.800627 4.370189 3.760999 6.509788 4.859933 2.438452 4.577411 2.812826 7.933480 5.088198 4.247707 1.373340 5.198619 4.795645 2.421428 8.351319 9.003656 0.000000 10.884970 12.777562 6.421497 6.564634 5.236735 4.264747 7.069273 5.054118 2.830625 5.601080 2.435054 8.464315 4.872546 3.743188 2.429782 6.415731 5.635396 1.373185 8.797533 9.582926 1.423356 0.000000 9.749672 10.099587 6.151874 4.484080 3.810328 4.934456 5.169108 5.950896 5.395789 2.427158 6.723014 6.235043 7.200332 7.512768 4.932611 1.396885 2.796710 7.493872 7.275548 6.484399 5.926837 7.162122 0.000000 9.815383 10.097460 5.311923 4.605714 3.833127 4.312922 4.673417 5.036964 4.715310 2.425430 5.739220 5.933541 6.032759 6.322192 4.640308 2.795291 1.398496 6.538025 7.140927 6.144251 5.576928 6.473221 2.419996 0.000000 10.306569 10.487452 6.249386 5.047640 4.326235 5.147776 5.388716 6.030317 5.541088 2.804216 6.716368 6.528466 7.150193 7.432381 5.194086 2.422996 2.423927 7.450721 7.709464 6.659110 6.099558 7.191023 1.399185 1.397770 0.000000 1.712679 2.700931 4.143895 4.338573 5.774460 6.103434 3.798160 5.364478 7.452536 6.705946 8.016220 2.412282 6.124952 7.404364 8.456794 7.326790 7.268124 9.408498 1.397109 2.793870 9.734739 10.171478 8.370597 8.320861 8.824236 0.000000 4.002817 2.693886 4.631257 4.682251 6.075605 6.608234 3.809044 5.966496 8.038402 6.482914 8.741917 2.426148 6.889175 8.209324 8.958109 6.991210 6.759208 10.167175 2.816467 1.396995 10.301411 10.859459 7.697230 7.488755 7.928230 2.429873 0.000000 2.700016 1.713952 4.882575 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11.280284 13.103530 6.520841 6.598897 5.281333 4.314031 7.115567 5.122624 2.870267 5.657855 2.462076 8.568898 4.917962 3.776434 2.456511 6.466399 5.763166 1.396913 9.038388 9.621679 1.428853 0.000000 9.589715 9.919918 6.271739 4.525606 3.860894 5.027414 5.204815 6.069520 5.489808 2.463074 6.847850 6.141710 7.314543 7.638462 5.019432 1.411899 2.825899 7.611811 7.139119 6.370165 6.023402 7.269755 0.000000 9.773029 9.915705 5.440713 4.622733 3.887018 4.430305 4.685229 5.175443 4.854667 2.458472 5.913860 5.809004 6.180730 6.492085 4.782490 2.818057 1.413542 6.717711 7.055027 5.917686 5.742402 6.652441 2.444748 0.000000 10.174840 10.250477 6.381335 5.080068 4.387203 5.265810 5.414955 6.170281 5.675718 2.847200 6.884791 6.403386 7.295286 7.596942 5.331968 2.447590 2.452242 7.622000 7.577679 6.461703 6.256579 7.359176 1.415096 1.413667 0.000000 1.811613 2.816763 4.292709 4.329309 5.801659 6.245880 3.818212 5.575542 7.637691 6.650259 8.313534 2.441029 6.455846 7.763024 8.582667 7.203769 7.206514 9.716785 1.406862 2.816637 9.916170 10.437590 8.176788 8.176976 8.623105 0.000000 4.124042 2.777063 4.703888 4.732509 6.085496 6.652775 3.840327 6.050616 8.090323 6.401513 8.855468 2.449446 7.029726 8.357684 8.979486 6.905751 6.587735 10.277112 2.829356 1.411092 10.353387 10.951752 7.519397 7.224672 7.666188 2.445547 0.000000 2.813522 1.810490 5.005923 5.040425 6.501770 7.031884 4.333946 6.367685 8.465654 7.083465 9.181853 2.822720 7.279510 8.624547 9.389508 7.570041 7.469444 10.606512 2.445990 2.439288 10.754861 11.317904 8.347147 8.253122 8.664287 1.413091 1.409983 0.000000 7.193100 8.776992 3.799875 2.086116 1.108112 2.146847 3.368867 3.282243 2.790037 2.157167 4.155262 4.537213 4.490774 4.825793 2.836875 2.654154 3.423494 5.155198 4.933637 5.612767 4.155849 5.165397 4.050388 4.591267 4.845727 6.236859 6.791576 7.056978 0.000000 6.218386 6.621997 2.087726 2.155016 2.712186 3.028214 1.116055 2.777451 4.354274 2.873560 5.213472 2.169591 3.987125 5.038446 5.214120 3.946835 2.802851 6.564151 3.450287 2.636098 6.538417 7.132057 4.732981 3.826328 4.683465 4.609108 4.044224 4.846910 3.759929 0.000000 5.415933 6.487658 3.290115 1.024844 2.133937 3.373000 2.096790 3.740090 4.640383 2.770498 5.847350 2.595390 5.148073 6.028175 5.080371 3.101434 3.812697 7.101273 3.077106 3.500190 6.464468 7.368799 4.273746 4.813131 5.006940 4.199134 4.523678 4.810164 2.438275 2.678245 0.000000 7.092624 8.634663 2.544651 4.687218 4.714220 3.447647 4.017725 2.171781 3.947866 5.719875 3.462132 4.840193 1.093904 2.177506 5.383525 7.081578 5.627819 4.671288 5.101157 5.815504 6.196720 5.905792 8.142045 6.912490 8.071516 6.242359 6.844911 7.028727 5.380574 4.318355 5.676964 0.000000 9.281000 11.056777 4.543981 6.071307 5.484982 3.960556 5.833940 3.438288 3.478949 6.359258 2.188795 6.975185 2.158601 1.096106 4.658800 7.672547 6.218993 2.721112 7.279081 8.009789 4.906122 4.113312 8.681226 7.426312 8.577195 8.529008 9.166389 9.396183 5.895869 5.996887 7.087363 2.521871 0.000000 9.407836 10.906194 5.180197 4.105864 2.641724 2.767211 5.043961 4.160234 2.195490 2.701491 3.470531 6.443056 4.951712 4.677713 1.094485 3.145198 3.406628 3.925694 7.033555 7.393100 2.154240 3.441901 4.102068 4.306144 4.606151 8.390842 8.699349 9.139511 2.305158 5.053214 4.563234 6.023433 5.625998 0.000000 8.242735 9.179207 5.495742 3.319862 2.736013 4.154680 4.492027 5.274414 4.717894 2.181373 6.167557 5.390663 6.592467 6.956214 4.281700 1.098743 3.437556 7.012683 6.027292 6.012321 5.429172 6.715129 2.175622 3.916751 3.440943 7.108138 7.099533 7.587940 2.426293 4.507910 2.950437 7.446078 8.039612 3.283750 0.000000 8.642072 9.203781 3.613166 3.568358 2.806970 2.686543 3.351646 3.162779 3.236443 2.178076 4.087942 4.720426 4.035171 4.418061 3.746013 3.435361 1.096188 5.115135 5.875351 5.160202 4.830208 5.432649 3.921491 2.178140 3.443381 7.137096 6.567801 7.435140 3.766970 2.590574 4.193039 4.755254 5.348145 3.699388 4.344435 0.000000 11.085135 12.964048 6.254812 7.082700 6.043115 4.680129 7.244340 4.892997 3.478104 6.669476 2.181063 8.594565 4.096050 2.712525 3.928250 7.763414 6.587249 1.096776 8.976213 9.659067 3.442370 2.168924 8.655231 7.617685 8.595160 10.323850 10.928242 11.226654 6.165694 7.311426 8.011300 4.822340 2.473959 5.022462 8.087153 5.926691 0.000000 2.905669 4.993584 2.829664 2.868316 4.177721 4.427240 2.717665 3.826269 5.723132 5.367099 6.367266 2.174485 4.720838 5.910516 6.686496 6.085348 6.084188 7.727761 1.093271 3.435436 7.962319 8.431476 7.287007 7.284482 7.820246 2.176946 3.922570 3.439814 4.494795 3.797648 3.085647 4.705676 6.718142 6.602388 5.933118 5.949281 8.348540 0.000000 5.723526 4.948753 3.811090 3.828415 4.835845 5.372518 2.762783 4.939184 6.733390 4.793977 7.550491 2.179122 5.998242 7.204591 7.551396 5.431613 4.669731 8.919456 3.441031 1.095484 8.892347 9.516286 5.892020 5.192840 5.780992 3.912105 2.171773 3.429973 5.742250 2.385548 3.806260 6.008254 8.069239 7.272627 5.909228 4.635552 9.615274 4.341653 0.000000 11.578299 13.274639 7.157663 6.485004 5.030710 4.684449 7.318289 5.897320 3.458887 5.056775 3.935312 8.763687 6.193407 5.371238 2.162401 5.404104 5.402285 3.430762 9.295687 9.746612 1.095727 2.188007 6.046226 6.045869 6.349721 10.677582 11.077092 11.497052 4.651337 7.288579 7.007584 7.274502 5.984142 2.474217 5.527141 5.497629 4.344254 8.752419 9.590297 0.000000 12.321943 14.192595 7.595517 7.681278 6.347505 5.409275 8.209860 6.191993 3.965458 6.658515 3.456931 9.663578 5.892246 4.663919 3.443576 7.386161 6.725231 2.168787 10.119951 10.712175 2.191602 1.095257 8.107408 7.510974 8.170552 11.516360 12.045150 12.409363 6.179364 8.208569 8.431988 6.832251 4.816274 4.336955 7.618184 6.410964 2.507446 9.491508 10.590241 2.516109 0.000000 10.125493 10.397115 7.227718 5.309956 4.728006 5.981182 6.092071 7.059109 6.404431 3.453344 7.789934 6.906156 8.328786 8.636795 5.801216 2.177521 3.921681 8.491509 7.824913 7.084865 6.721095 8.038401 1.095842 3.439284 2.180933 8.777142 8.128234 8.915353 4.741019 5.690504 4.901898 9.165023 9.685431 4.802579 2.502601 5.017114 9.554989 7.979356 6.642719 6.600536 8.820732 0.000000 10.434293 10.391857 5.912192 5.458058 4.766895 5.073874 5.291001 5.654291 5.416769 3.448167 6.284777 6.375641 6.494651 6.768000 5.433758 3.913899 2.176436 7.023518 7.689902 6.350869 6.268324 7.023795 3.438736 1.095904 2.178388 8.779302 7.640077 8.760219 5.549408 4.312681 5.723452 7.148956 7.608038 5.110328 5.012557 2.503990 7.828361 7.976957 5.510558 6.599428 7.825484 4.346400 0.000000 11.091502 10.949051 7.394505 6.135236 5.482659 6.334606 6.407298 7.211546 6.686307 3.942845 7.847686 7.313880 8.297762 8.571055 6.277993 3.441483 3.445392 8.508361 8.523990 7.227856 7.090859 8.182885 2.182146 2.181343 1.095650 9.503315 8.365359 9.434834 5.919938 5.615154 6.008348 9.052236 9.518943 5.556562 4.346372 4.348298 9.458708 8.828885 6.464155 7.090693 8.925126 2.514642 2.511976 0.000000 4.980112 2.884105 5.621863 5.649400 6.935332 7.532350 4.728129 6.950178 8.955370 7.072258 9.726323 3.445666 7.908463 9.228968 9.813696 7.504736 7.130009 11.138423 3.922690 2.185158 11.184370 11.800056 7.949395 7.592477 7.988322 3.431742 1.093420 2.166623 7.678664 4.740573 5.392770 7.699269 10.022370 9.502280 7.764649 7.137409 11.786998 5.015910 2.514363 11.885582 12.888740 8.511271 7.912534 8.572640 0.000000 0.2617989 0.0793339 0.0666319 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= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 22155 NPrTT= 112265 LenC2= 17992 LenP2D= 55280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 3.11D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 304 304 304 304 304 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1972.85855858934 -1972.96478712144 -0.106228532090 -1973.19514976796 -0.230362646524 -1973.21403976179 -0.018889993828 -1973.25329283596 -0.039253074172 -1973.25486887939 -0.001576043431 -1973.25489621098 -0.000027331593 -1973.25495376862 -0.000057557641 -1973.25491858683 0.000035181794 -1973.25493959811 -0.000021011278 -1973.25493157136 0.000008026750 -1973.25494145546 -0.000009884104 -1973.25494174787 -0.000000292405 -1973.25494174982 -0.000000001956 -1973.25494175013 -0.000000000309 -1973.25494175005 0.000000000079 -1973.25494175014 -0.000000000084 -1973.25494175 17 1.966625490325e+03 -1.001428779719e+04 3.385035042828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349300 IEndB= 349300 NGot= 402653184 MDV= 402429755 LenX= 402429755 LenY= 402320414 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. 9.41376856e-01 -1.35765061e+00 -2.69670784e-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 17 17 8 7 6 6 6 6 6 6 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 -0.015630258 0.037570411 0.027532240 -0.048661958 0.001803869 0.001470252 -0.013451249 0.002975342 -0.002939849 0.000025049 0.003593768 -0.009673755 0.000850678 0.001728958 0.015041908 0.002320411 -0.001743884 0.006597206 -0.002000631 0.003636383 0.008781355 0.002632885 0.013004624 -0.008922241 -0.004091301 -0.009568963 0.004415583 -0.000354210 0.008415131 0.007649776 0.006376256 0.012812315 -0.007198710 0.010216510 -0.011605121 -0.005825652 -0.008328599 -0.005458199 0.002088128 0.015280581 0.006157441 0.000559853 -0.016521319 -0.005452099 0.000401383 -0.000714174 -0.001657752 0.003935611 -0.000450826 0.004250540 -0.007694163 -0.010508663 0.008502313 -0.007985929 0.006742177 0.002570699 0.003032970 0.002877995 -0.004145523 -0.002841507 0.016282284 0.002444381 0.002985566 0.012919058 -0.007031759 0.007778851 -0.000789745 -0.008485120 0.007244327 0.001433299 -0.000464822 -0.009928282 0.002920369 -0.009775246 -0.003910327 0.017939583 -0.020284969 -0.014674359 -0.002373166 -0.005568899 -0.003794583 0.025882082 -0.006939815 -0.005120717 -0.002747705 -0.003077634 -0.011902297 -0.003646461 -0.003082359 0.004350524 -0.002811807 -0.001087358 0.001753303 -0.002465900 0.001128072 -0.001785152 0.001377645 0.002988263 -0.001640956 0.000037021 -0.003045738 0.001785527 -0.001119767 0.001602893 0.006009676 0.000916512 0.002966893 -0.001266662 0.001321967 0.004086490 -0.002197627 -0.001615374 -0.001116672 -0.000887978 0.002062632 -0.002282701 -0.001928457 0.002079969 -0.003015681 0.002360723 0.004841533 0.002071289 -0.000143805 0.000345821 -0.003907715 0.002879123 0.001242540 -0.000590364 -0.004346009 0.001631449 -0.004394719 -0.001626625 -0.002273193 -0.000526960 -0.000418241 0.048661958 0.008917553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1973.27257661314 -1973.27294874996 -0.000372136816 -1973.27291953018 0.000029219776 -1973.27296097309 -0.000041442903 -1973.27303662093 -0.000075647846 -1973.27305243125 -0.000015810314 -1973.27304287957 0.000009551679 -1973.27305421932 -0.000011339753 -1973.27305461036 -0.000000391037 -1973.27305461104 -0.000000000681 -1973.27305461139 -0.000000000347 -1973.27305461134 0.000000000045 -1973.27305461 12 1.965326633207e+03 -9.938090278123e+03 3.347658835845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349300 IEndB= 349300 NGot= 402653184 MDV= 402429755 LenX= 402429755 LenY= 402320414 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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0.43028 0.22517 0.07550 0.02973 -0.00242 -0.00171 0.04011 -0.06937 -0.07790 -0.20990 0.15158 -0.02717 -0.03364 -0.00967 -0.00626 0.01923 -0.01499 -0.08002 -0.11830 0.00982 0.01807 -0.08376 0.04314 -0.00069 -0.02752 0.00615 0.00556 0.04264 -0.01515 0.00423 -0.01704 0.09210 -0.03177 -0.00533 -0.01110 -0.00842 0.01085 -0.04461 0.02929 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74384 1.22400 0.97486 1.00982 1.09304 0.92228 1.79984 1.79356 1.79391 0.22731 0.22821 0.22822 0.88892 0.80457 0.80863 0.88158 0.79009 0.79994 0.74384 1.22401 0.97481 1.00996 1.09264 0.92145 1.78111 1.80316 1.80304 0.22897 0.22734 0.22738 0.64845 0.92810 0.92623 0.54424 0.95944 0.96014 1.13240 0.85923 0.94911 0.92050 1.03948 1.08446 1.28922 0.26297 0.26616 0.44478 1.15930 0.83098 0.82667 0.77853 0.91344 1.15921 0.98989 0.13059 0.41452 0.16728 1.17432 0.81388 0.72249 0.70293 0.78381 0.88414 0.94143 0.06282 0.03699 0.26298 1.17425 0.81385 0.74016 0.38829 0.90778 0.87136 0.84349 -0.07859 0.02710 0.15172 1.17443 0.81385 0.74133 0.67580 0.89996 0.76599 0.86957 0.07178 0.11239 0.10958 1.17442 0.81381 0.76744 0.37374 0.76478 0.91637 0.85973 0.03476 -0.01979 0.13494 1.17434 0.81371 0.74855 0.51065 0.90846 0.87648 0.82171 -0.06580 -0.07584 0.09539 1.17443 0.81393 0.75534 0.39298 0.77146 0.89312 0.91029 0.19406 -0.12586 -0.25436 1.17433 0.81381 0.75217 0.45350 0.91846 0.87333 0.82247 -0.10017 -0.19725 0.07265 1.17435 0.81389 0.75437 0.40290 0.89849 0.85821 0.84724 -0.18647 -0.05881 -0.02018 1.17434 0.81404 0.74773 0.56514 0.93493 0.87273 0.82292 0.09062 0.15730 0.22767 1.17438 0.81397 0.75157 0.57431 0.92015 0.88524 0.80857 0.16112 0.17374 0.20127 1.17435 0.81395 0.75042 0.56127 0.91656 0.89017 0.81508 0.04211 0.19396 0.22863 1.17438 0.81405 0.74977 0.55932 0.77296 0.91514 0.92666 0.25403 0.03639 0.21246 1.17438 0.81400 0.75214 0.55946 0.76389 0.93408 0.91630 0.22784 0.09498 0.13552 1.17438 0.81398 0.75200 0.56402 0.90930 0.88804 0.81459 0.08707 0.21512 0.22954 1.17436 0.81392 0.75284 0.55093 0.90657 0.86500 0.84753 0.02224 0.19426 0.19913 1.17438 0.81403 0.75220 0.56747 0.91715 0.85529 0.84385 0.11853 0.21599 0.21986 1.17441 0.81409 0.75365 0.53756 0.92383 0.87206 0.80820 0.07289 0.10666 0.20497 1.17440 0.81415 0.75245 0.53645 0.93306 0.86719 0.80943 0.14515 0.05846 0.16012 1.17442 0.81414 0.75482 0.53155 0.75927 0.92513 0.91878 0.22968 0.10063 0.02510 1.17442 0.81412 0.75522 0.53482 0.75787 0.91168 0.93364 0.24136 -0.02051 0.14480 1.17442 0.81416 0.75535 0.53978 0.76232 0.93201 0.90742 0.23765 0.12192 -0.00449 1.17445 0.81390 0.73957 0.68758 0.91768 0.81560 0.81489 -0.03879 0.06388 0.09300 1.17438 0.81407 0.75323 0.52041 0.92570 0.85141 0.83994 0.03337 0.14274 0.14034 1.17446 0.81393 0.74343 0.67352 0.76462 0.89211 0.88634 -0.04565 0.08787 0.11081 0.51341 0.22104 0.51465 0.24232 0.49785 0.20664 0.51156 0.23320 0.51539 0.24277 0.51802 0.23532 0.51628 0.25012 0.51445 0.22610 0.51630 0.24268 0.50591 0.19428 0.51354 0.23745 0.51637 0.25766 0.51608 0.25562 0.51596 0.25566 0.51577 0.25502 0.51558 0.25296 0.51069 0.22826 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 Cl Cl O N C C C C C C 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 -0.012637 -0.004325 -0.248307 -0.370411 -0.385792 0.160576 -0.234680 0.179790 0.192348 0.474601 0.416704 0.516024 -0.407404 -0.464318 -0.386511 -0.415156 -0.372596 -0.448022 -0.326782 -0.478739 -0.268324 -0.250868 -0.233510 -0.247414 -0.240548 -0.081750 -0.195582 -0.101463 0.265550 0.243033 0.295514 0.255238 0.241837 0.246654 0.233600 0.259449 0.241017 0.299813 0.249013 0.225970 0.228302 0.228382 0.229209 0.231463 0.261051 0.00000 1.11755351e+00 -1.36472020e+00 -3.00406522e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8405 -3.4688 -0.7636 4.5480 -188.3984 -163.3396 -169.4301 9.2770 5.8537 -3.9306 -14.6757 10.3831 4.2926 9.2770 5.8537 -3.9306 440.5173 -54.7661 -35.1697 123.4061 -24.3819 -37.8505 89.0215 -34.5237 -34.5206 -21.4769 -15825.2201 -3973.7064 -1129.7531 527.4207 512.3507 84.7587 -136.0268 221.7325 -53.0368 -3208.2335 -2767.0272 -835.5473 -25.7306 8.9181 18.6384 0 -1973.2730546 7.195E-9 8.501E-5 -10.9110211,7.7195531,3.1914681,6.8972112,4.3520688,-2.9222847 C01 [X(C24H17Cl2N1O1)] 1.1175535 -1.3647202 -0.3004065 @ 0.000002283 -0.000035554 -0.000036581 0.000028644 0.000019958 0.000003305 0.000241853 0.000249582 -0.000191796 -0.000040427 0.000146204 -0.000172415 0.000065574 0.000057893 0.000083629 0.000198655 -0.000025371 0.000024861 -0.000050899 -0.000289826 0.000327697 -0.000344431 0.000015303 -0.000011335 -0.000062307 -0.000043341 -0.000017931 0.000007389 -0.000020094 0.000052231 0.000016921 0.000017746 0.000005854 0.000127362 0.000078863 0.000023117 0.000058123 -0.000003709 0.000028579 0.000004360 0.000007139 -0.000017753 -0.000069459 -0.000023088 0.000029659 0.000005671 -0.000005390 -0.000016279 -0.000012336 0.000002012 -0.000037474 -0.000025060 0.000036075 -0.000024676 -0.000048046 -0.000167264 -0.000148312 -0.000020232 -0.000060078 -0.000065470 0.000020773 0.000011467 0.000003830 0.000037996 -0.000017182 0.000012201 -0.000021299 -0.000021833 0.000020110 -0.000009990 0.000002649 -0.000025950 0.000031145 -0.000018200 0.000000226 0.000087559 0.000249531 0.000221175 0.000162181 0.000074517 0.000077538 -0.000208595 -0.000158300 -0.000143546 -0.000029536 -0.000065981 -0.000042935 -0.000062866 0.000023385 -0.000053244 -0.000036598 -0.000050735 0.000053414 -0.000035101 0.000003323 -0.000006482 0.000009402 0.000008018 0.000003874 -0.000005392 -0.000019684 0.000001220 0.000002061 0.000009349 0.000032884 0.000022296 0.000022330 -0.000001248 -0.000002700 0.000011895 -0.000008292 -0.000021000 0.000038720 0.000021867 -0.000016882 -0.000006325 -0.000017237 0.000020529 -0.000005990 0.000007819 0.000019120 -0.000011116 0.000018319 -0.000003874 -0.000009315 0.000013663 0.000000675 -0.000000242 -0.000014579 -0.000001241 -0.000016373 -0.000003093 -0.000042300 -0.000010969 -0.000010446 389.1688999999997 AuxInfo=1/0/N:25,23,24,22,21,18,16,17,15,20,14,27,13,19,11,10,12,9,28,26,8,6,5,7,2,1,4,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:45ClClONCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s3s6;s6;s5;s9;s7;s8;s11s13;s9;s10;s10;s11;s12;s12;s15;s18s21;s16;s17;s23s24;s1s19;s20;s2s26s27;s5;s7;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000282386 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C24H17Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 389.1688999999997 0 1 AuxInfo=1/0/N:25,23,24,22,21,18,16,17,15,20,14,27,13,19,11,10,12,9,28,26,8,6,5,7,2,1,4,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:45ClClONCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s3s6;s6;s5;s9;s7;s8;s11s13;s9;s10;s10;s11;s12;s12;s15;s18s21;s16;s17;s23s24;s1s19;s20;s2s26s27;s5;s7;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1150.inp" -scrdir="/scratch/" chk=000282386-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000282386 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 35 35 16 14 12 12 12 12 12 12 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 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000360 0.000092 0.036300 0.010963 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.640519e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2651.8318052949 330 764 330 105 105 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 45 45 45 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 0 389.1688999999997 AuxInfo=1/0/N:25,23,24,22,21,18,16,17,15,20,14,27,13,19,11,10,12,9,28,26,8,6,5,7,2,1,4,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:45ClClONCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s3s6;s6;s5;s9;s7;s8;s11s13;s9;s10;s10;s11;s12;s12;s15;s18s21;s16;s17;s23s24;s1s19;s20;s2s26s27;s5;s7;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.287215 0.000000 5.511601 6.765678 0.000000 5.552231 6.802920 2.387269 0.000000 6.966807 8.277072 2.965235 1.492001 0.000000 7.331900 8.830334 2.483218 2.439381 1.527176 0.000000 5.292463 6.144268 1.495712 1.454995 2.475800 2.814199 0.000000 6.651839 8.137067 1.409122 2.715967 2.543955 1.405553 2.433916 0.000000 8.620514 10.259522 3.774939 3.788925 2.586251 1.444035 4.251106 2.450943 0.000000 8.013194 8.830070 3.961851 2.512130 1.542442 2.591817 3.177636 3.616649 3.305812 0.000000 9.198511 10.949258 4.239734 4.909651 3.909230 2.501924 5.104322 2.835386 1.450140 4.658045 0.000000 4.100408 4.632979 2.432285 2.454236 3.810578 4.261674 1.511413 3.705237 5.703469 4.454133 6.489456 0.000000 7.369611 8.977260 2.385864 4.126140 3.873606 2.479994 3.720216 1.431289 2.854929 4.878473 2.456010 4.816817 0.000000 8.605016 10.336357 3.672985 5.016584 4.389253 2.864468 4.863697 2.439796 2.489072 5.287542 1.436009 6.087784 1.388508 0.000000 9.555466 11.178140 5.003914 4.434471 3.003841 2.524730 5.183321 3.784818 1.436309 3.325062 2.472860 6.636220 4.290107 3.785682 0.000000 8.511709 9.216600 5.184592 3.284079 2.551556 3.848889 4.185727 4.939438 4.420116 1.419523 5.838858 5.214695 6.233424 6.597735 4.066865 0.000000 8.719333 9.215030 4.144759 3.419370 2.593351 3.030198 3.523312 3.790620 3.602150 1.417699 4.709932 4.822322 4.856050 5.229818 3.770363 2.441069 0.000000 10.540576 12.372959 5.671216 6.213424 5.077137 3.808105 6.503895 4.267161 2.491960 5.663368 1.431811 7.907752 3.766164 2.497604 2.831513 6.706526 5.671753 0.000000 2.776312 4.124759 2.982412 3.015214 4.453851 4.839865 2.523970 4.210177 6.231442 5.396960 6.934300 1.415041 5.179981 6.454580 7.188482 6.075267 5.978853 8.337187 0.000000 4.628070 4.096682 3.539092 3.562096 4.810633 5.347228 2.545449 4.813504 6.771916 5.080089 7.568883 1.412674 5.872181 7.151813 7.651837 5.712952 5.208366 8.977739 2.446953 0.000000 10.821439 12.543265 6.231354 5.822525 4.401279 3.800500 6.538103 4.919417 2.468990 4.620347 2.839598 7.998731 5.122076 4.275516 1.398086 5.235689 4.908982 2.441948 8.518771 9.018211 0.000000 11.280284 13.103531 6.520842 6.598897 5.281333 4.314032 7.115567 5.122624 2.870267 5.657855 2.462077 8.568899 4.917962 3.776435 2.456511 6.466400 5.763167 1.396914 9.038388 9.621679 1.428852 0.000000 9.589715 9.919918 6.271739 4.525605 3.860894 5.027413 5.204815 6.069520 5.489808 2.463073 6.847849 6.141709 7.314542 7.638462 5.019432 1.411899 2.825899 7.611810 7.139119 6.370165 6.023402 7.269755 0.000000 9.773028 9.915704 5.440713 4.622731 3.887018 4.430304 4.685229 5.175443 4.854666 2.458471 5.913860 5.809003 6.180729 6.492084 4.782489 2.818056 1.413542 6.717710 7.055026 5.917685 5.742402 6.652441 2.444748 0.000000 10.174840 10.250478 6.381335 5.080068 4.387203 5.265810 5.414955 6.170281 5.675718 2.847200 6.884791 6.403386 7.295285 7.596942 5.331968 2.447590 2.452242 7.622000 7.577679 6.461703 6.256579 7.359176 1.415096 1.413668 0.000000 1.811612 2.816764 4.292710 4.329310 5.801659 6.245879 3.818212 5.575542 7.637691 6.650259 8.313533 2.441029 6.455846 7.763024 8.582666 7.203769 7.206514 9.716784 1.406862 2.816637 9.916170 10.437591 8.176788 8.176975 8.623106 0.000000 4.124041 2.777063 4.703888 4.732509 6.085496 6.652775 3.840327 6.050616 8.090323 6.401514 8.855468 2.449445 7.029726 8.357684 8.979486 6.905751 6.587735 10.277112 2.829355 1.411093 10.353387 10.951753 7.519398 7.224672 7.666188 2.445546 0.000000 2.813522 1.810490 5.005923 5.040425 6.501770 7.031884 4.333946 6.367685 8.465653 7.083464 9.181853 2.822720 7.279509 8.624548 9.389508 7.570041 7.469443 10.606511 2.445990 2.439288 10.754861 11.317904 8.347146 8.253121 8.664287 1.413092 1.409982 0.000000 7.193100 8.776992 3.799875 2.086116 1.108112 2.146847 3.368867 3.282243 2.790037 2.157167 4.155263 4.537213 4.490774 4.825794 2.836876 2.654155 3.423494 5.155198 4.933637 5.612766 4.155850 5.165398 4.050388 4.591267 4.845727 6.236858 6.791576 7.056978 0.000000 6.218385 6.621998 2.087726 2.155015 2.712186 3.028214 1.116054 2.777451 4.354274 2.873560 5.213472 2.169591 3.987125 5.038446 5.214119 3.946835 2.802851 6.564150 3.450287 2.636097 6.538417 7.132057 4.732981 3.826328 4.683466 4.609107 4.044224 4.846909 3.759929 0.000000 5.415934 6.487659 3.290115 1.024844 2.133937 3.372999 2.096791 3.740090 4.640382 2.770497 5.847350 2.595390 5.148073 6.028175 5.080370 3.101433 3.812696 7.101272 3.077107 3.500190 6.464468 7.368799 4.273745 4.813130 5.006940 4.199135 4.523678 4.810164 2.438274 2.678245 0.000000 7.092624 8.634663 2.544650 4.687218 4.714220 3.447647 4.017724 2.171782 3.947866 5.719875 3.462132 4.840193 1.093904 2.177507 5.383525 7.081579 5.627819 4.671288 5.101157 5.815503 6.196720 5.905793 8.142044 6.912490 8.071517 6.242359 6.844911 7.028726 5.380574 4.318355 5.676964 0.000000 9.281000 11.056777 4.543980 6.071306 5.484981 3.960556 5.833939 3.438288 3.478949 6.359258 2.188794 6.975185 2.158601 1.096106 4.658799 7.672547 6.218992 2.721112 7.279081 8.009789 4.906121 4.113312 8.681225 7.426311 8.577195 8.529007 9.166389 9.396182 5.895869 5.996886 7.087363 2.521871 0.000000 9.407836 10.906194 5.180198 4.105864 2.641725 2.767212 5.043961 4.160234 2.195491 2.701491 3.470532 6.443057 4.951713 4.677713 1.094486 3.145199 3.406628 3.925695 7.033556 7.393100 2.154241 3.441901 4.102068 4.306143 4.606151 8.390843 8.699349 9.139511 2.305159 5.053214 4.563234 6.023433 5.625998 0.000000 8.242735 9.179208 5.495742 3.319862 2.736013 4.154679 4.492027 5.274413 4.717893 2.181373 6.167557 5.390663 6.592466 6.956214 4.281700 1.098744 3.437556 7.012682 6.027292 6.012321 5.429172 6.715128 2.175622 3.916751 3.440944 7.108138 7.099533 7.587940 2.426293 4.507910 2.950437 7.446078 8.039611 3.283750 0.000000 8.642071 9.203781 3.613166 3.568357 2.806970 2.686543 3.351646 3.162779 3.236442 2.178076 4.087942 4.720426 4.035171 4.418061 3.746013 3.435361 1.096188 5.115134 5.875351 5.160201 4.830208 5.432649 3.921491 2.178140 3.443382 7.137096 6.567802 7.435140 3.766970 2.590575 4.193039 4.755254 5.348145 3.699389 4.344435 0.000000 11.085135 12.964048 6.254811 7.082699 6.043114 4.680129 7.244338 4.892996 3.478104 6.669475 2.181062 8.594565 4.096050 2.712524 3.928249 7.763414 6.587248 1.096775 8.976213 9.659066 3.442369 2.168924 8.655230 7.617684 8.595159 10.323849 10.928242 11.226653 6.165694 7.311426 8.011300 4.822339 2.473958 5.022462 8.087152 5.926690 0.000000 2.905669 4.993585 2.829665 2.868316 4.177721 4.427239 2.717666 3.826269 5.723132 5.367099 6.367266 2.174485 4.720838 5.910516 6.686496 6.085348 6.084188 7.727760 1.093272 3.435436 7.962319 8.431476 7.287006 7.284482 7.820246 2.176946 3.922570 3.439815 4.494794 3.797648 3.085648 4.705676 6.718142 6.602388 5.933118 5.949281 8.348539 0.000000 5.723525 4.948753 3.811090 3.828415 4.835846 5.372518 2.762784 4.939185 6.733390 4.793977 7.550491 2.179122 5.998242 7.204592 7.551396 5.431613 4.669731 8.919457 3.441031 1.095484 8.892348 9.516287 5.892020 5.192840 5.780992 3.912105 2.171773 3.429972 5.742250 2.385549 3.806261 6.008254 8.069239 7.272628 5.909228 4.635552 9.615274 4.341653 0.000000 11.578298 13.274639 7.157662 6.485004 5.030709 4.684449 7.318288 5.897319 3.458886 5.056774 3.935312 8.763687 6.193406 5.371238 2.162400 5.404104 5.402285 3.430762 9.295687 9.746612 1.095727 2.188006 6.046225 6.045868 6.349721 10.677582 11.077092 11.497052 4.651337 7.288578 7.007583 7.274501 5.984142 2.474217 5.527140 5.497628 4.344254 8.752418 9.590296 0.000000 12.321943 14.192595 7.595517 7.681278 6.347505 5.409275 8.209859 6.191993 3.965458 6.658515 3.456931 9.663578 5.892246 4.663918 3.443576 7.386162 6.725231 2.168788 10.119951 10.712174 2.191602 1.095257 8.107407 7.510973 8.170552 11.516360 12.045150 12.409363 6.179365 8.208569 8.431987 6.832251 4.816273 4.336955 7.618184 6.410964 2.507446 9.491508 10.590241 2.516109 0.000000 10.125493 10.397115 7.227718 5.309956 4.728007 5.981182 6.092072 7.059108 6.404431 3.453344 7.789934 6.906156 8.328786 8.636796 5.801216 2.177521 3.921681 8.491509 7.824913 7.084865 6.721095 8.038401 1.095842 3.439284 2.180934 8.777142 8.128235 8.915353 4.741019 5.690504 4.901898 9.165023 9.685431 4.802579 2.502602 5.017115 9.554989 7.979357 6.642719 6.600536 8.820732 0.000000 10.434292 10.391857 5.912192 5.458057 4.766895 5.073873 5.291001 5.654290 5.416768 3.448167 6.284776 6.375641 6.494651 6.768000 5.433757 3.913898 2.176436 7.023517 7.689901 6.350869 6.268324 7.023794 3.438735 1.095903 2.178388 8.779302 7.640078 8.760219 5.549408 4.312682 5.723452 7.148956 7.608037 5.110327 5.012557 2.503990 7.828360 7.976956 5.510558 6.599427 7.825483 4.346400 0.000000 11.091501 10.949051 7.394505 6.135235 5.482660 6.334606 6.407298 7.211546 6.686307 3.942845 7.847687 7.313880 8.297761 8.571055 6.277993 3.441483 3.445392 8.508361 8.523989 7.227855 7.090859 8.182886 2.182146 2.181343 1.095649 9.503315 8.365360 9.434833 5.919938 5.615154 6.008347 9.052235 9.518942 5.556562 4.346372 4.348298 9.458708 8.828885 6.464155 7.090693 8.925126 2.514643 2.511975 0.000000 4.980111 2.884105 5.621862 5.649399 6.935332 7.532349 4.728129 6.950177 8.955369 7.072258 9.726322 3.445665 7.908462 9.228968 9.813696 7.504735 7.130009 11.138423 3.922689 2.185158 11.184370 11.800056 7.949394 7.592477 7.988322 3.431741 1.093420 2.166622 7.678663 4.740572 5.392769 7.699268 10.022370 9.502280 7.764648 7.137409 11.786997 5.015910 2.514362 11.885581 12.888739 8.511271 7.912534 8.572639 0.000000 C24H17Cl2NO 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 0 389.1688999999997 AuxInfo=1/0/N:25,23,24,22,21,18,16,17,15,20,14,27,13,19,11,10,12,9,28,26,8,6,5,7,2,1,4,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:45ClClONCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s3s6;s6;s5;s9;s7;s8;s11s13;s9;s10;s10;s11;s12;s12;s15;s18s21;s16;s17;s23s24;s1s19;s20;s2s26s27;s5;s7;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2617989 0.0793339 0.0666319 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= 22155 NPrTT= 112265 LenC2= 17992 LenP2D= 55280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 3.11D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 304 304 305 306 306 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1972.91311178459 -1973.00088794049 -0.087776155896 -1973.20810792302 -0.207219982535 -1973.22543548347 -0.017327560444 -1973.27055329290 -0.045117809437 -1973.27276556109 -0.002212268188 -1973.27279748503 -0.000031923941 -1973.27291081378 -0.000113328746 -1973.27291312470 -0.000002310918 -1973.27302438628 -0.000111261582 -1973.27304648319 -0.000022096918 -1973.27304371135 0.000002771849 -1973.27304688605 -0.000003174707 -1973.27304692013 -0.000000034074 -1973.27304692146 -0.000000001333 -1973.27304692163 -0.000000000173 -1973.27304692160 0.000000000029 -1973.27304692171 -0.000000000111 -1973.27304692 18 1.965326675358e+03 -9.938090190292e+03 3.347658662718e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349840 IEndB= 349840 NGot= 402653184 MDV= 402429215 LenX= 402429215 LenY= 402319874 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652400 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= 700000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.36D-14 1.00D-09 XBig12= 8.31D+02 1.37D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.36D-14 1.00D-09 XBig12= 2.18D+02 2.74D+00. 135 vectors produced by pass 2 Test12= 2.36D-14 1.00D-09 XBig12= 9.95D-01 9.29D-02. 135 vectors produced by pass 3 Test12= 2.36D-14 1.00D-09 XBig12= 1.48D-03 3.30D-03. 115 vectors produced by pass 4 Test12= 2.36D-14 1.00D-09 XBig12= 3.79D-07 4.42D-05. 23 vectors produced by pass 5 Test12= 2.36D-14 1.00D-09 XBig12= 4.67D-11 4.22D-07. 3 vectors produced by pass 6 Test12= 2.36D-14 1.00D-09 XBig12= 9.99D-15 6.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 681 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.961 3.302 282.217 -12.617 3.951 205.373 691.211 -18.560 528.398 -40.187 22.963 442.309 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10968.100S 2018-04-24T23:46:46.000+02:00 -100.71610 -100.71356 -18.79200 -14.00870 -9.99994 -9.98758 -9.98593 -9.96667 -9.95666 -9.93940 -9.93760 -9.93380 -9.93349 -9.92427 -9.92119 -9.91818 -9.91768 -9.91697 -9.91624 -9.91593 -9.91577 -9.91324 -9.91074 -9.90817 -9.90728 -9.90667 -9.90507 -9.90423 -9.19502 -9.19248 -7.02112 -7.01861 -7.00703 -7.00635 -7.00447 -7.00380 -0.97629 -0.85271 -0.83949 -0.80024 -0.78611 -0.78482 -0.77742 -0.74973 -0.72451 -0.70111 -0.69141 -0.68815 -0.68434 -0.67152 -0.65939 -0.62435 -0.61256 -0.57980 -0.56907 -0.55735 -0.54953 -0.54541 -0.54153 -0.51612 -0.49404 -0.48112 -0.47465 -0.46886 -0.46139 -0.45182 -0.43952 -0.42604 -0.42166 -0.42102 -0.41368 -0.40476 -0.40149 -0.39638 -0.39433 -0.38543 -0.38360 -0.37845 -0.37463 -0.36786 -0.36548 -0.35516 -0.34768 -0.34115 -0.33421 -0.33009 -0.32030 -0.31784 -0.31385 -0.30938 -0.30533 -0.30191 -0.29802 -0.28766 -0.28501 -0.26828 -0.26673 -0.25111 -0.24261 -0.23776 -0.23416 -0.23020 -0.20939 -0.19998 -0.18723 -0.07190 -0.06792 -0.06285 -0.05198 -0.05001 -0.04825 -0.03755 -0.00867 0.00944 0.04284 0.05201 0.06401 0.07789 0.08288 0.08895 0.09098 0.09823 0.10648 0.11058 0.11927 0.12039 0.12585 0.12817 0.13127 0.13263 0.13711 0.13905 0.14311 0.15122 0.15482 0.15587 0.16553 0.16965 0.17319 0.18271 0.19036 0.19439 0.19879 0.20840 0.21071 0.22310 0.22776 0.23213 0.23799 0.24163 0.24714 0.25424 0.25828 0.25953 0.26469 0.26959 0.27674 0.28586 0.28946 0.29462 0.30077 0.30205 0.30697 0.31069 0.32170 0.32284 0.33069 0.33132 0.33327 0.33663 0.33964 0.34211 0.34923 0.35148 0.35237 0.35709 0.35996 0.36079 0.36195 0.37010 0.37223 0.37716 0.37809 0.38125 0.38319 0.38862 0.39293 0.39390 0.39987 0.40251 0.41033 0.41401 0.41729 0.41796 0.42774 0.42835 0.43349 0.43833 0.44042 0.45159 0.45522 0.45965 0.46863 0.47632 0.48938 0.49485 0.49889 0.50125 0.50819 0.50917 0.51673 0.52825 0.55213 0.56037 0.57773 0.58645 0.59168 0.59558 0.59851 0.60233 0.60654 0.61478 0.61919 0.62172 0.62856 0.64478 0.64605 0.65857 0.66191 0.66695 0.67582 0.68361 0.68721 0.70022 0.71329 0.71980 0.73112 0.73562 0.73841 0.76281 0.77248 0.79562 0.81285 0.82667 0.83104 0.83553 0.86287 0.87999 0.89608 0.90370 0.91244 0.92389 0.93069 0.93638 0.93949 0.95153 0.95423 0.96468 0.97030 0.98665 0.99351 0.99555 1.00172 1.02146 1.02714 1.04045 1.05816 1.05952 1.08522 1.09867 1.11259 1.13257 1.13717 1.16635 1.16791 1.17508 1.19123 1.19289 1.23353 1.23818 1.24856 1.27239 1.29259 1.31193 1.32421 1.35327 1.38020 1.41735 1.42749 1.47668 1.48537 1.51624 1.56565 1.85479 5.84729 5.85000 5.88405 5.89003 5.91271 5.94849 8.74831 8.89929 22.26293 22.31136 22.36854 22.47499 22.50039 22.53955 22.54489 22.54856 22.57404 22.58547 22.60237 22.61560 22.64007 22.65734 22.67062 22.67700 22.68407 22.69083 22.71679 22.74732 22.76492 22.76945 22.77675 22.81239 31.51863 41.58660 217.64454 217.81227 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 Cl Cl O N C C C C C C 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 -0.012628 -0.004324 -0.248311 -0.370420 -0.385616 0.160670 -0.234865 0.179731 0.192340 0.474539 0.416762 0.516170 -0.407427 -0.464358 -0.386492 -0.415073 -0.372612 -0.448037 -0.326738 -0.478782 -0.268333 -0.250869 -0.233508 -0.247404 -0.240537 -0.081824 -0.195560 -0.101484 0.265473 0.243057 0.295513 0.255243 0.241855 0.246642 0.233595 0.259425 0.241011 0.299789 0.249029 0.225978 0.228301 0.228376 0.229199 0.231462 0.261041 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 Cl Cl O N C C C C C C C C C C C C C C C C C C C C C C C C -0.012628 -0.004324 -0.248311 -0.074907 -0.120143 0.160670 0.008192 0.179731 0.192340 0.474539 0.416762 0.516170 -0.152184 -0.222503 -0.139851 -0.181478 -0.113186 -0.207026 -0.026949 -0.229753 -0.042355 -0.022568 -0.005131 -0.018204 -0.009075 -0.081824 0.065481 -0.101484 0.00000 -1.16527171e+00 1.34102324e+00 -2.12965519e-01 3.98961052e+02 3.30195741e+00 2.82216815e+02 -1.26165685e+01 3.95077159e+00 2.05372589e+02 -4.1442 -0.0021 -0.0013 -0.0005 1.8985 5.1544 14.1832 23.2123 33.8594 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1173 23.1873 33.8523 44.4051 51.8646 54.7317 95.8949 113.9899 125.2300 150.5935 171.3776 174.3946 190.4151 200.9211 221.6416 237.0191 264.8875 313.7347 333.3533 349.2108 370.7394 401.1914 406.6186 417.4029 421.5148 425.2247 451.1793 468.4973 482.7783 493.5104 504.3555 523.5697 533.1530 566.3014 587.1041 603.2737 615.9066 637.0355 659.7102 659.8812 681.4554 702.1553 707.1859 711.7183 730.1509 756.2669 761.1987 784.2858 795.4661 820.3048 823.9877 832.5417 858.4384 862.0591 878.2262 890.5927 902.3964 904.6296 929.2207 952.6516 954.2811 971.7563 973.3156 980.9897 988.4075 989.6782 999.1032 1006.5243 1011.9904 1026.1496 1034.8041 1065.4683 1084.4755 1109.9898 1116.0037 1142.8221 1150.3491 1169.9999 1173.2428 1177.4963 1188.2851 1195.7862 1211.6236 1217.7216 1235.3479 1243.0878 1248.0334 1276.7565 1284.3598 1307.2291 1332.8400 1342.1259 1362.2707 1377.7080 1382.0612 1392.9258 1406.1078 1422.1320 1429.3948 1437.3755 1443.7916 1457.4757 1463.4056 1479.0321 1520.3678 1575.0898 1585.8741 1591.7896 1600.9886 1603.3848 1608.8882 1631.1500 2894.2360 2985.5404 3103.3884 3120.3615 3123.4920 3131.4204 3132.8852 3134.5964 3142.1478 3145.4139 3149.6054 3163.3067 3164.0733 3169.3663 3173.8521 3177.9980 3507.0596 9.0536 7.7296 7.1708 6.2020 3.8950 4.8833 7.2518 6.1417 5.1876 6.5869 5.7390 5.7665 16.1873 6.7603 4.3128 5.9017 4.9737 4.6709 5.3572 4.2665 7.0899 2.9013 3.0552 3.7145 2.9873 8.1458 2.8084 4.1871 3.9534 6.2669 3.8517 5.7918 3.5929 3.7743 6.3566 4.8118 6.2897 5.2396 6.7744 4.9532 5.6692 4.9584 2.4662 2.3858 5.8058 1.3617 2.2397 2.8707 5.7860 2.0782 1.3951 2.0159 1.3530 3.0993 1.7283 2.4991 2.6219 4.6897 1.4794 1.3438 1.3747 5.3999 1.3948 1.4208 1.4179 4.4175 1.3566 4.9287 3.5342 2.2561 2.2152 2.5404 1.6818 2.3904 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