Gaussian 09 GINC-KIMIK2072 CBGUSER 000213947 EM64L-G09RevD.01 25-Nov-2017 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 383.7219999999997 0 1 AuxInfo=1/0/N:24,29,22,23,27,28,8,19,20,25,26,17,14,6,13,15,12,16,18,21,9,7,10,11,1,5,4,3,2/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,28.1/rA:50ClOO1NN2CC3CC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s3s4;s5s9;s5s10;s2s8;s7;s9;s11;s14;s1s15s17;s16;s16;s2;s19;s20;s22s23;s21;s21;s25;s26;s27s28;s6;s6;s8;s8;s12;s12;s13;s13;s14;s15;s17;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1917.inp" -scrdir="/scratch/" chk=000213947.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 000213947 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 35 16 16 14 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 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 18 13 21 10 6 7 10 11 12 8 30 31 9 14 13 32 33 11 15 12 16 34 35 36 37 17 38 18 39 19 20 18 40 22 41 23 42 25 26 24 43 24 44 45 27 46 28 47 29 48 29 49 50 1.7208 1.4631 1.3779 1.2146 1.496 1.4357 1.4175 1.2944 1.4686 1.5322 1.1124 1.1199 1.4121 1.4143 1.5275 1.1089 1.1141 1.49 1.4053 1.5244 1.4902 1.1132 1.1224 1.1046 1.102 1.3898 1.0912 1.3916 1.0947 1.403 1.4016 1.401 1.0917 1.3967 1.0938 1.398 1.0895 1.3996 1.4105 1.3993 1.0905 1.3986 1.0888 1.0888 1.3997 1.0846 1.3913 1.0863 1.3964 1.0904 1.4028 1.0899 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 13 6 6 7 11 4 4 4 8 8 30 4 4 9 6 6 6 13 13 32 7 7 11 3 3 4 5 5 9 5 5 5 10 10 34 2 2 2 8 8 36 7 7 17 9 9 18 11 11 19 14 14 18 1 1 15 16 16 22 16 16 23 2 2 25 19 19 24 20 20 24 22 22 23 21 21 27 21 21 28 25 25 29 26 26 29 27 27 28 2 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 21 7 10 10 12 8 30 31 30 31 31 9 14 14 13 32 33 32 33 33 11 15 15 4 12 12 9 16 16 10 34 35 34 35 35 8 36 37 36 37 37 17 38 38 18 39 39 19 20 20 18 40 40 15 17 17 22 41 41 23 42 42 25 26 26 24 43 43 24 44 44 23 45 45 27 46 46 28 47 47 29 48 48 29 49 49 28 50 50 118.4087 117.2821 117.895 124.5971 120.0331 111.7315 109.3129 108.2532 110.2071 110.6726 106.503 122.2652 117.9502 119.7816 112.6141 109.5986 110.9214 110.0264 108.6493 104.7347 122.5277 119.3793 118.0818 119.2519 123.4185 117.3297 125.7672 118.0337 116.1981 110.2132 113.6918 106.5065 111.4002 108.3036 106.3989 102.1551 108.0833 109.2698 113.3353 113.0271 110.489 120.5591 119.8178 119.6203 119.6894 119.8554 120.4543 119.038 120.4929 120.462 118.9658 120.6731 120.3609 119.3401 119.0358 121.6241 119.5573 120.4507 119.9873 119.5521 120.0495 120.3924 125.3555 112.6065 122.0321 120.171 119.6051 120.2209 120.1653 119.8019 120.0307 120.0871 119.9355 119.9763 118.1429 121.9093 119.944 118.4149 119.6152 121.9684 120.8614 119.2333 119.9051 120.5807 119.6906 119.7285 119.9677 120.1391 119.8932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D128 21 21 21 13 13 7 7 7 10 10 10 6 6 10 10 6 6 7 7 12 12 11 11 11 4 4 4 30 30 30 31 31 31 4 4 14 14 4 4 9 9 6 6 6 32 32 32 33 33 33 7 7 15 15 7 7 11 11 3 3 3 4 4 4 5 5 9 9 7 7 38 38 9 9 39 39 11 11 20 20 11 11 19 19 14 14 40 40 16 16 41 41 16 16 42 42 2 2 26 26 2 2 25 25 19 19 43 43 20 20 44 44 21 21 46 46 21 21 47 47 25 25 48 48 26 26 49 49 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 13 13 13 21 21 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 14 14 14 14 13 13 13 13 13 13 13 13 13 11 11 11 11 15 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 8 36 37 25 26 8 30 31 8 30 31 9 14 9 14 3 12 3 12 9 16 10 34 35 13 32 33 13 32 33 13 32 33 11 15 11 15 17 38 17 38 2 36 37 2 36 37 2 36 37 5 16 5 16 18 39 18 39 5 34 35 5 34 35 19 20 19 20 18 40 18 40 1 17 1 17 22 41 22 41 23 42 23 42 1 15 1 15 24 43 24 43 24 44 24 44 27 46 27 46 28 47 28 47 23 45 23 45 22 45 22 45 29 48 29 48 29 49 29 49 28 50 28 50 27 50 27 50 -173.6485 66.5775 -53.7024 -5.1162 175.7512 61.5197 -60.736 -176.3646 -113.274 124.4703 8.8418 -131.1147 48.251 43.2942 -137.34 -9.3129 170.6737 176.3096 -3.7038 4.0879 -176.2931 66.412 -59.474 -176.3198 66.5763 -170.5968 -55.4361 -171.6822 -48.8552 66.3055 -54.1395 68.6875 -176.1518 -2.0764 179.1608 178.5692 -0.1937 -179.3952 1.2109 -0.0131 -179.4071 -156.7308 -40.7084 85.9879 80.6823 -163.2954 -36.5991 -33.4427 82.5796 -150.7241 -43.3539 137.0209 135.4242 -44.201 0.3112 -179.3466 -178.5066 1.8357 113.4681 -119.3614 -2.6804 -66.5178 60.6526 177.3337 119.6638 -59.365 -60.6808 120.2905 0.1009 -179.7445 179.4961 -0.3493 179.7639 -0.2274 -0.5804 179.4283 -179.0926 0.1189 -0.0636 179.148 179.6621 0.558 0.6473 -178.4569 -179.9719 0.0194 -0.126 179.8653 -0.5223 178.8513 -179.7376 -0.364 -0.6476 179.8798 178.4534 -1.0192 -179.0689 0.2206 -0.0135 179.276 179.258 -1.1786 0.0925 179.6559 0.5229 -179.8679 -178.8468 0.7624 0.067 -179.5421 179.5384 -0.0706 -0.07 179.7894 -179.374 0.4854 -0.0892 179.7811 -179.6417 0.2286 0.0732 -179.9461 -179.7852 0.1955 0.0088 -179.9719 -179.8614 0.1578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 300 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 50 50 50 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= 24310 NPrTT= 123927 LenC2= 20946 LenP2D= 64591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 3.92D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00383 0.00444 0.00702 0.00794 0.00914 0.01291 0.01390 0.01635 0.01687 0.01709 0.01792 0.01853 0.02006 0.02038 0.02043 0.02066 0.02071 0.02076 0.02083 0.02092 0.02094 0.02096 0.02102 0.02106 0.02109 0.02111 0.02119 0.02119 0.02131 0.02139 0.02141 0.02145 0.02169 0.02186 0.02453 0.02653 0.03291 0.03566 0.03816 0.04304 0.04855 0.05462 0.05789 0.05892 0.07175 0.08039 0.08463 0.09569 0.11012 0.11081 0.11842 0.12182 0.13024 0.13575 0.15837 0.15903 0.15922 0.15983 0.15997 0.15999 0.16000 0.16000 0.16003 0.16004 0.16012 0.16046 0.16156 0.17895 0.19921 0.20962 0.21685 0.21991 0.21999 0.22022 0.22033 0.22359 0.22682 0.23017 0.23462 0.23676 0.23961 0.24818 0.24843 0.24989 0.25008 0.25151 0.25679 0.25836 0.27130 0.28423 0.29192 0.30187 0.30404 0.31347 0.31615 0.31826 0.32261 0.32294 0.32352 0.32707 0.32741 0.33103 0.33225 0.33479 0.33911 0.34321 0.34512 0.34601 0.34662 0.34736 0.34777 0.34804 0.34832 0.34880 0.34953 0.34966 0.35216 0.35238 0.35503 0.36654 0.39448 0.39984 0.41093 0.41259 0.41638 0.41729 0.41889 0.42075 0.43862 0.44773 0.44992 0.45249 0.45539 0.45658 0.45887 0.45894 0.46171 0.46341 0.46866 0.48147 0.51206 0.65549 0.93035 RFO step: Lambda=-2.76407524D-09. 1 2 3 0.00284404 0.00000359 0.00000000 0.00000221 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 D128 3.44083 2.78170 2.65916 2.38276 2.82347 2.70991 2.67414 2.49521 2.79862 2.91275 2.09209 2.08567 2.70939 2.68711 2.89451 2.09019 2.08873 2.83143 2.68897 2.90015 2.82729 2.10165 2.07721 2.09503 2.09701 2.65674 2.06700 2.64752 2.06648 2.68661 2.68689 2.66460 2.06655 2.66799 2.07053 2.66220 2.06786 2.67778 2.67873 2.67084 2.06955 2.67697 2.07050 2.07063 2.67383 2.06722 2.66187 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0.00020 -0.00001 -0.00007 -0.00002 -0.00007 -0.00005 0.00002 -0.00001 -0.00001 0.00009 -0.00011 0.00009 -0.00011 0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00005 0.00000 0.00001 -0.00004 -0.00002 0.00000 -0.00004 -0.00004 0.00001 0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00053 -0.00052 -0.00053 -0.00024 -0.00013 -0.00064 -0.00075 -0.00065 -0.00124 -0.00135 -0.00125 -0.00067 -0.00062 -0.00003 0.00002 0.00043 0.00051 -0.00018 -0.00011 -0.00004 -0.00006 0.00002 0.00004 0.00003 -0.00080 -0.00095 -0.00098 -0.00068 -0.00084 -0.00087 -0.00080 -0.00096 -0.00098 0.00011 0.00010 0.00006 0.00005 -0.00006 -0.00003 -0.00001 0.00001 -0.00198 -0.00203 -0.00197 -0.00182 -0.00187 -0.00181 -0.00176 -0.00182 -0.00175 -0.00005 -0.00003 -0.00004 -0.00002 -0.00006 -0.00006 -0.00007 -0.00007 0.00017 0.00017 0.00013 0.00009 0.00009 0.00006 0.00024 0.00026 0.00022 0.00025 -0.00002 -0.00001 -0.00004 -0.00004 0.00001 0.00002 0.00002 0.00003 0.00002 0.00004 0.00000 0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00003 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00016 0.00025 0.00005 0.00014 -0.00012 -0.00008 -0.00002 0.00003 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 -0.00003 0.00000 -0.00012 -0.00009 -0.00003 0.00000 -0.00008 -0.00004 -0.00002 0.00000 -0.00005 -0.00003 0.00005 0.00003 0.00002 0.00000 3.44083 2.78170 2.65915 2.38275 2.82349 2.70988 2.67417 2.49521 2.79859 2.91272 2.09211 2.08567 2.70941 2.68712 2.89452 2.09020 2.08872 2.83143 2.68897 2.90014 2.82731 2.10165 2.07721 2.09503 2.09701 2.65674 2.06700 2.64752 2.06648 2.68661 2.68690 2.66460 2.06655 2.66799 2.07053 2.66220 2.06786 2.67778 2.67874 2.67084 2.06955 2.67698 2.07050 2.07063 2.67385 2.06722 2.66187 2.06832 2.66835 2.07077 2.67836 2.07090 2.06933 2.05950 2.08393 2.04486 2.14675 2.06311 1.97999 1.92546 1.83415 1.91823 1.93903 1.86201 2.13121 2.07151 2.07913 1.97043 1.88241 1.94423 1.89850 1.90040 1.86432 2.13343 2.07583 2.07349 2.13051 2.14760 2.00467 2.15188 2.04753 2.08359 1.91039 1.96277 1.89875 1.90665 1.87200 1.91107 1.84756 1.91732 1.92056 1.94181 1.94259 1.89391 2.12099 2.08673 2.07531 2.10037 2.08250 2.10031 2.12142 2.08457 2.07615 2.07021 2.10631 2.10664 2.08376 2.07985 2.11958 2.10277 2.09683 2.08331 2.10261 2.06429 2.11625 2.17175 2.00956 2.10187 2.09708 2.08896 2.09709 2.09835 2.09104 2.09379 2.08934 2.09646 2.09738 2.07923 2.11824 2.08571 2.08915 2.07185 2.12219 2.11045 2.07664 2.09610 2.10325 2.08407 2.09587 2.08243 2.10036 2.10040 3.08234 0.98414 -1.09996 -0.01081 3.13498 0.95154 -1.20925 3.07305 -2.31862 1.80378 -0.19710 -2.40352 0.68208 0.87451 -2.32308 0.01038 3.12187 3.01839 -0.15330 0.01614 3.13702 1.27663 -0.84601 -2.96613 0.99534 3.09335 -1.14928 -3.12313 -1.02512 1.01544 -1.06641 1.03160 3.07215 -0.06642 3.10748 3.13140 0.02211 -3.10951 0.05088 -0.02221 3.13818 3.06913 -1.13192 0.98267 0.98037 3.06250 -1.10609 -1.04521 1.03692 -3.13167 -0.74765 2.41506 2.36167 -0.75880 -0.00616 3.13331 -3.11656 0.02290 1.91188 -2.21521 -0.14534 -1.19928 0.95682 3.02668 2.65716 -0.43467 -0.50429 2.68706 0.00569 -3.12744 3.12861 -0.00453 3.13261 -0.01069 -0.00683 3.13305 -3.09259 0.02374 -0.00052 3.11581 3.10315 -0.02854 0.01002 -3.12168 -3.13230 0.01100 0.00083 -3.13906 -0.00924 3.12066 -3.12577 0.00413 -0.00978 3.13264 3.12162 -0.01915 -3.13597 0.00256 0.00122 3.13974 3.13782 -0.00497 0.00024 3.14064 0.00953 -3.13557 -3.12031 0.01777 -0.00006 -3.13814 3.14071 0.00263 -0.00166 3.13849 -3.14024 -0.00009 -0.00130 3.13958 3.14152 -0.00079 0.00062 -3.13911 -3.13951 0.00395 0.00087 3.14060 -3.14000 -0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.014723 0.002844 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.457060e-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 R51 R52 R53 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 18 13 21 10 6 7 10 11 12 8 30 31 9 14 13 32 33 11 15 12 16 34 35 36 37 17 38 18 39 19 20 18 40 22 41 23 42 25 26 24 43 24 44 45 27 46 28 47 29 48 29 49 50 1.8208 1.472 1.4072 1.2609 1.4941 1.434 1.4151 1.3204 1.481 1.5414 1.1071 1.1037 1.4337 1.422 1.5317 1.1061 1.1053 1.4983 1.4229 1.5347 1.4961 1.1121 1.0992 1.1086 1.1097 1.4059 1.0938 1.401 1.0935 1.4217 1.4218 1.41 1.0936 1.4118 1.0957 1.4088 1.0943 1.417 1.4175 1.4133 1.0952 1.4166 1.0957 1.0957 1.4149 1.0939 1.4086 1.0945 1.412 1.0958 1.4173 1.0959 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A89 13 6 6 7 11 4 4 4 8 8 30 4 4 9 6 6 6 13 13 32 7 7 11 3 3 4 5 5 9 5 5 5 10 10 34 2 2 2 8 8 36 7 7 17 9 9 18 11 11 19 14 14 18 1 1 15 16 16 22 16 16 23 2 2 25 19 19 24 20 20 24 22 22 23 21 21 27 21 21 28 25 25 29 26 26 29 27 27 28 2 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 21 7 10 10 12 8 30 31 30 31 31 9 14 14 13 32 33 32 33 33 11 15 15 4 12 12 9 16 16 10 34 35 34 35 35 8 36 37 36 37 37 17 38 38 18 39 39 19 20 20 18 40 40 15 17 17 22 41 41 23 42 42 25 26 26 24 43 43 24 44 44 23 45 45 27 46 46 28 47 47 29 48 48 29 49 49 28 50 50 117.9996 119.3965 117.1679 123.0015 118.2077 113.4338 110.3211 105.093 109.9075 111.1022 106.6884 122.1083 118.6892 119.126 112.8924 107.8605 111.3907 108.7823 108.8826 106.8183 122.236 118.9367 118.802 122.0699 123.0486 114.8576 123.2945 117.3154 119.3796 109.4545 112.4586 108.7898 109.2455 107.2587 109.4964 105.8597 109.8562 110.0394 111.2557 111.3017 108.5117 121.5234 119.5612 118.9069 120.3416 119.3188 120.3395 121.5477 119.4368 118.9554 118.6138 120.6827 120.7016 119.3905 119.166 121.4434 120.4791 120.1396 119.3657 120.4701 118.276 121.2515 124.4308 115.1401 120.4287 120.1539 119.6885 120.1542 120.2262 119.8082 119.9656 119.7107 120.1178 120.1713 119.1311 121.3655 119.5032 119.6989 118.7079 121.5932 120.9196 118.984 120.0964 120.5072 119.4082 120.0846 119.3144 120.3416 120.344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 21 21 21 13 13 7 7 7 10 10 10 6 6 10 10 6 6 7 7 12 12 11 11 11 4 4 4 30 30 30 31 31 31 4 4 14 14 4 4 9 9 6 6 6 32 32 32 33 33 33 7 7 15 15 7 7 11 11 3 3 3 4 4 4 5 5 9 9 7 7 38 38 9 9 39 39 11 11 20 20 11 11 19 19 14 14 40 40 16 16 41 41 16 16 42 42 2 2 26 26 2 2 25 25 19 19 43 43 20 20 44 44 21 21 46 46 21 21 47 47 25 25 48 48 26 26 49 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 13 13 13 21 21 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 14 14 14 14 13 13 13 13 13 13 13 13 13 11 11 11 11 15 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 8 36 37 25 26 8 30 31 8 30 31 9 14 9 14 3 12 3 12 9 16 10 34 35 13 32 33 13 32 33 13 32 33 11 15 11 15 17 38 17 38 2 36 37 2 36 37 2 36 37 5 16 5 16 18 39 18 39 5 34 35 5 34 35 19 20 19 20 18 40 18 40 1 17 1 17 22 41 22 41 23 42 23 42 1 15 1 15 24 43 24 43 24 44 24 44 27 46 27 46 28 47 28 47 23 45 23 45 22 45 22 45 29 48 29 48 29 49 29 49 28 50 28 50 27 50 27 176.6354 56.4171 -62.9922 -0.6055 179.6288 54.5558 -69.2416 176.1104 -132.7761 103.4265 -11.2214 -137.6733 39.1158 50.1073 -133.1037 0.5698 178.8409 172.9513 -8.7775 0.927 179.7415 73.1447 -48.4748 -169.9485 57.0742 177.2904 -65.7928 -178.903 -58.6869 58.2299 -61.0551 59.161 176.0778 -3.8122 178.0397 179.4123 1.2642 -178.1584 2.9172 -1.2718 179.8038 175.9614 -64.7381 56.4154 56.2751 175.5756 -63.271 -59.7851 59.5154 -179.3312 -42.8345 138.3743 135.316 -43.4752 -0.3496 179.529 -178.562 1.3166 109.5331 -126.9316 -8.3353 -68.719 54.8162 173.4125 152.2308 -24.92 -28.9064 153.9429 0.3272 -179.1886 179.2585 -0.2573 179.4847 -0.6138 -0.3927 179.5088 -177.1939 1.3582 -0.0298 178.5223 177.7995 -1.6342 0.5745 -178.8592 -179.4691 0.6292 0.0466 -179.8551 -0.5299 178.7985 -179.0932 0.2352 -0.5611 179.4863 178.8556 -1.097 -179.6869 0.1321 0.067 179.886 179.7909 -0.2802 0.0151 179.944 0.5465 -179.6561 -178.7787 1.0186 -0.0031 -179.8003 179.9495 0.1522 -0.0933 179.8223 -179.9157 -0.0002 -0.0726 179.8842 180.0005 -0.0426 0.0369 -179.8577 -179.8777 0.2277 0.047 179.9416 -179.9096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 383.7219999999997 AuxInfo=1/0/N:24,29,22,23,27,28,8,19,20,25,26,17,14,6,13,15,12,16,18,21,9,7,10,11,1,5,4,3,2/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,28.1/rA:50ClOO1NN2CC3CC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s3s4;s5s9;s5s10;s2s8;s7;s9;s11;s14;s1s15s17;s16;s16;s2;s19;s20;s22s23;s21;s21;s25;s26;s27s28;s6;s6;s8;s8;s12;s12;s13;s13;s14;s15;s17;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.250722 0.000000 8.046144 5.119685 0.000000 5.942860 4.116846 2.273193 0.000000 6.252993 4.997142 3.366660 3.049377 0.000000 6.728383 3.693570 2.730400 1.495986 4.355465 0.000000 4.508247 4.364009 3.606520 1.435684 3.120460 2.503619 0.000000 6.728272 2.327057 3.810072 2.506558 4.753042 1.532164 3.054113 0.000000 3.999167 4.482410 4.298547 2.493922 2.479963 3.680792 1.412076 3.888421 0.000000 6.876799 4.791446 1.214636 1.417525 2.455149 2.496318 2.526193 3.526758 3.118560 0.000000 5.168642 4.422943 4.071242 2.980310 1.294435 4.217722 2.544925 4.339494 1.489981 3.000952 0.000000 6.601898 5.590827 2.416354 2.513449 1.468612 3.879836 2.938790 4.731778 2.902380 1.524423 2.394850 0.000000 7.454043 1.463106 3.755805 3.083636 4.369825 2.545735 3.760355 1.527529 4.181044 3.609612 4.101044 4.642188 0.000000 3.983159 5.111783 4.626162 2.442273 4.486204 2.978025 1.414269 3.528291 2.444989 3.673724 3.830055 4.173699 4.628191 0.000000 2.691616 5.303108 5.675133 3.764461 3.598962 4.823370 2.432246 4.886634 1.405288 4.481609 2.483177 4.117480 5.288921 2.803961 0.000000 5.417297 4.352284 5.290174 4.248371 2.389462 5.265368 3.739825 4.991835 2.530079 4.336871 1.490218 3.759882 4.476556 4.894998 2.973351 0.000000 2.695273 5.843150 5.917579 3.725792 5.182643 4.307243 2.435273 4.603553 2.822420 4.876122 4.311484 5.086111 5.644665 1.389841 2.438051 5.136557 0.000000 1.720849 5.913026 6.340064 4.222172 4.804930 5.058390 2.787399 5.171957 2.418411 5.184374 3.766209 5.044401 5.911402 2.404267 1.391628 4.321157 1.401016 0.000000 5.660106 3.374358 5.746954 4.550374 3.453021 5.213803 4.086878 4.538462 3.112744 4.902316 2.493745 4.715384 3.911044 5.108879 3.479185 1.402982 5.339983 4.622717 0.000000 5.942288 5.632299 6.282348 5.466419 3.041824 6.588330 4.927242 6.384070 3.612459 5.353632 2.510950 4.457630 5.795672 6.043122 3.764133 1.401578 6.133139 5.126906 2.434454 0.000000 8.166136 1.377925 5.890761 5.217762 5.474328 4.917812 5.491248 3.640240 5.372612 5.646884 4.989951 6.273865 2.440832 6.364492 6.152194 4.580489 7.032247 6.922750 3.471164 5.658969 0.000000 6.375805 4.077056 7.040192 5.933373 4.652457 6.508095 5.450387 5.669552 4.427323 6.253899 3.776945 6.003774 4.911424 6.387849 4.545449 2.419210 6.470922 5.626166 1.396744 2.802549 3.763453 0.000000 6.617515 6.074859 7.486689 6.660450 4.361118 7.650900 6.102154 7.227721 4.788285 6.615637 3.789215 5.807791 6.510476 7.151143 4.760593 2.419020 7.131706 6.039002 2.802400 1.398004 5.839719 2.424070 0.000000 6.816975 5.419937 7.816587 6.857860 5.020901 7.617451 6.321254 6.924899 5.119286 6.999406 4.282207 6.466105 6.137598 7.300228 5.090571 2.792116 7.280278 6.258004 2.423501 2.423928 5.019324 1.399268 1.398580 0.000000 9.122968 2.467667 5.727112 5.589307 5.424979 5.387274 6.091438 4.359059 5.934201 5.675207 5.244368 6.222554 2.889567 7.146078 6.870836 4.848882 7.935612 7.797700 3.981192 5.760523 1.399583 4.226083 5.932999 5.249302 0.000000 8.298622 2.320030 7.217956 6.305340 6.479721 6.009943 6.339296 4.613347 6.087402 6.869135 5.804873 7.404042 3.679496 7.064630 6.602280 5.132053 7.512438 7.286919 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4.346566 5.210086 4.359126 5.218599 4.815762 8.230577 7.941965 7.453927 6.305665 7.366736 7.883233 4.737114 6.208865 7.740260 4.449690 7.543190 2.491558 5.015144 0.000000 8.304638 7.954405 7.927519 7.494889 4.897726 8.595145 7.209199 8.523877 5.965509 7.224353 4.691385 6.336997 7.436447 8.402484 6.205537 3.447929 8.571023 7.559578 3.920339 2.172490 7.425285 3.440484 1.095661 2.181215 6.320724 8.336214 6.262320 8.281431 7.311933 9.540821 8.790363 9.494457 8.609941 6.819833 6.596297 6.415874 7.550194 9.351256 5.509969 9.605525 5.015848 2.521238 4.348356 0.000000 7.955121 7.253048 8.959911 8.017853 6.127687 8.875558 7.550152 8.375073 6.332462 8.167909 5.433867 7.594140 7.199426 8.527046 6.301518 3.938666 8.503255 7.457377 3.441549 3.442209 6.487816 2.179984 2.183481 1.095728 5.564598 7.034706 5.219010 6.758809 5.878471 9.815340 9.234052 9.262699 8.272228 8.008525 8.135611 6.252938 7.523964 9.482393 5.583932 9.430932 4.339909 4.357412 2.513348 2.514554 0.000000 8.289804 2.791244 5.330105 4.767671 4.695709 4.835643 5.185349 4.121522 4.989540 5.056975 4.367507 5.576777 2.599756 6.237032 5.934177 4.035400 7.010869 6.862729 3.772632 4.633383 2.195057 4.168858 4.968198 4.760686 1.093924 3.458785 2.173298 3.926889 3.443633 5.906787 4.829248 4.670869 4.602480 6.376688 6.169517 2.297010 2.426415 6.689452 6.171656 7.924400 3.785821 5.207495 4.463535 5.749678 5.426794 0.000000 8.840171 2.560395 8.227162 6.899414 8.161218 6.251404 6.967061 4.744361 7.159896 7.883687 7.388179 8.757922 4.029890 7.209197 7.596191 7.137118 7.644544 7.825564 6.161179 8.149113 2.167445 6.363085 8.306313 7.486968 3.441060 1.094507 3.918042 2.190315 3.454746 6.872790 6.601461 4.612901 4.662032 9.220207 9.608061 4.507537 4.507905 7.359352 8.011742 8.096913 5.478140 8.966607 5.877308 9.239216 7.896769 4.351615 0.000000 9.872777 4.659201 7.627332 7.195640 6.543990 7.315586 7.469618 6.493035 7.001091 7.386772 6.187300 7.669228 4.967497 8.506398 7.705082 5.334704 9.088731 8.710558 4.838722 5.454292 3.430894 4.452731 5.124671 4.614902 2.169204 3.919567 1.095806 3.438148 2.178630 8.377207 7.279625 6.931489 6.858085 8.488916 8.151916 4.669123 4.783952 9.047867 7.657045 9.991143 5.137082 6.142688 4.483556 5.630205 4.781816 2.484656 5.013757 0.000000 10.363491 4.551759 9.893735 8.780478 9.364936 8.347328 8.826502 6.934212 8.705081 9.569650 8.608496 10.238893 5.869519 9.271813 9.069995 7.958037 9.614628 9.513228 6.879421 8.651185 3.434496 6.559679 8.404509 7.397214 3.928939 2.168191 3.437291 1.095874 2.183331 9.113897 8.584640 6.922632 6.928781 10.811521 11.005527 6.092490 6.131008 9.584408 9.224352 10.158512 6.503851 9.549505 5.898404 9.166090 7.465502 5.022761 2.520202 4.348069 0.000000 10.826185 5.329064 9.653913 8.904171 8.708532 8.776091 9.035680 7.618224 8.645024 9.373175 8.123946 9.794984 6.226005 9.813501 9.120928 7.218861 10.231317 9.896877 6.331588 7.516504 3.925466 5.719486 7.016550 6.108802 3.450942 3.445601 2.180621 2.185424 1.095042 9.730534 8.860722 7.839085 7.797521 10.510933 10.402976 6.159337 6.240967 10.289713 9.076524 10.977735 6.368224 8.356580 5.253255 7.557728 5.995629 4.344803 4.363191 2.514696 2.519871 0.000000 0.1690682 0.1131672 0.1022667 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= 330 330 330 330 330 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 24310 NPrTT= 123927 LenC2= 20703 LenP2D= 63353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 4.42D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 325 325 325 325 325 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1645.04175321307 -1645.01789608488 0.023857128183 -1645.26767433182 -0.249778246936 -1643.91191447300 1.355759858822 -1645.34117672104 -1.429262248047 -1645.46254042090 -0.121363699854 -1645.48122132634 -0.018680905443 -1645.48285799358 -0.001636667238 -1645.48321788110 -0.000359887520 -1645.48324735572 -0.000029474625 -1645.48341835146 -0.000170995733 -1645.48342314073 -0.000004789277 -1645.48341961098 0.000003529753 -1645.48343132301 -0.000011712025 -1645.48343174155 -0.000000418548 -1645.48343175371 -0.000000012154 -1645.48343175449 -0.000000000777 -1645.48343175456 -0.000000000073 -1645.48343175459 -0.000000000027 -1645.48343175 19 1.639499726482e+03 -9.581316902423e+03 3.431877147908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 402653184 MDV= 402416235 LenX= 402416235 LenY= 402300194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.68141332e-01 2.39618034e-01 -8.90054582e-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 50 17 8 8 7 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 1 1 1 1 0.016181219 -0.029962441 -0.033072003 0.007457699 0.005602344 -0.004115123 -0.021785786 0.047785100 0.049673913 -0.006203092 -0.005885185 -0.004453278 -0.002730413 -0.000890939 0.017151574 0.008398367 0.011451672 0.004506272 0.004427820 0.013211600 0.009276448 0.003740775 0.002958016 -0.004585637 -0.003623938 -0.000802950 0.008181420 0.020850772 -0.030951977 -0.040519790 -0.002935153 -0.002605774 -0.015588726 0.007089893 -0.006080450 0.017857485 0.001516548 -0.003391912 -0.009963923 -0.002025723 0.006062128 0.003453963 -0.001902980 -0.006326833 -0.001110485 0.008918297 0.004370060 0.003818795 0.004229384 0.003899142 -0.006488170 -0.008474065 0.014991031 0.017967273 0.000923639 0.007093661 -0.005843226 0.003471832 -0.003179841 0.005787530 -0.002446363 -0.002573476 -0.011173507 -0.008741280 0.002850583 -0.006980556 0.000890246 -0.009459530 0.004563520 -0.007641350 -0.006471456 -0.003214977 0.002462270 0.002226369 0.002963096 -0.001682142 0.000472843 0.002601309 -0.004728631 -0.000351944 0.009769299 -0.006898973 -0.005159339 -0.008584099 -0.009186298 -0.004517536 0.002161176 -0.003433957 -0.001648043 0.002577773 0.004393774 -0.009210932 -0.005646765 0.000230932 -0.000216682 0.002967432 -0.000467565 0.001360394 0.006056606 -0.001806020 0.000716426 -0.005073773 0.000423612 0.004938982 -0.012811458 0.003053973 0.002147902 0.003755160 0.000687805 0.002879390 0.003782154 0.000778224 0.001246211 0.000014083 -0.000237785 0.000858580 -0.000116905 0.001082792 0.000195764 -0.001291229 0.000631684 0.000179491 -0.001005024 0.003146988 0.000093641 0.002304251 -0.002474942 0.000831315 -0.001310180 0.000034103 -0.004592303 0.001542418 -0.003389907 -0.003176600 -0.001302590 0.003682825 0.002400111 0.004228908 0.002970821 0.000971891 -0.004201410 -0.001366212 -0.000209867 0.003442140 -0.002325078 -0.001642295 -0.003231339 -0.005168642 -0.002486341 0.001280173 0.049673913 0.010014753 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1645.50655766798 -1645.50669431742 -0.000136649433 -1645.50669547606 -0.000001158640 -1645.50702684820 -0.000331372140 -1645.50703720944 -0.000010361247 -1645.50703050771 0.000006701734 -1645.50703959373 -0.000009086020 -1645.50703991630 -0.000000322575 -1645.50703991863 -0.000000002331 -1645.50703991965 -0.000000001012 -1645.50703991980 -0.000000000148 -1645.50703991979 0.000000000007 -1645.50703992 12 1.638264873714e+03 -9.435367051076e+03 3.359384045725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 402653184 MDV= 402416235 LenX= 402416235 LenY= 402300194 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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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74384 1.22401 0.97471 1.01012 1.08988 0.92710 1.80080 1.79579 1.79086 0.22785 0.22777 0.22828 0.89436 0.83557 0.77152 0.93961 0.82378 0.73596 1.13233 0.85935 0.94328 0.91029 1.01920 1.22910 1.18232 0.21505 0.41317 0.37241 1.13253 0.85917 0.97559 0.85770 1.06046 1.14748 1.16671 0.38210 0.32534 0.32744 1.15920 0.83097 0.81509 0.76404 1.12144 0.99704 0.95687 0.38081 0.15893 0.05740 1.15986 0.83018 0.88848 0.80148 0.91275 0.89826 1.06761 0.13748 0.18158 0.14840 1.17430 0.81422 0.72955 0.65816 0.88805 0.78831 0.96078 0.14282 0.08770 0.17607 1.17436 0.81387 0.75541 0.39387 0.82400 0.89241 0.85743 0.12612 -0.11769 0.01168 1.17425 0.81416 0.72288 0.64102 0.85931 0.91709 0.90092 0.07152 0.17661 0.14707 1.17433 0.81376 0.74739 0.46979 0.81548 0.90454 0.88900 0.17262 -0.19908 -0.02013 1.17459 0.81402 0.79368 0.26635 0.76289 0.87727 0.82551 0.16623 0.06405 0.09612 1.17443 0.81373 0.76642 0.42221 0.83250 0.84418 0.88159 0.08722 0.13531 0.08531 1.17426 0.81411 0.73219 0.70357 0.87106 0.82074 0.97755 0.13144 0.08080 0.29023 1.17439 0.81414 0.74331 0.63914 0.78641 0.95630 0.84494 0.04513 0.16297 0.10949 1.17434 0.81400 0.75049 0.54661 0.79432 0.94491 0.88662 0.18760 0.15726 0.07500 1.17436 0.81389 0.75074 0.57033 0.79567 0.95691 0.86849 0.14978 0.22933 0.02607 1.17436 0.81382 0.75119 0.46523 0.84309 0.85954 0.90026 0.01656 -0.00757 -0.13665 1.17438 0.81404 0.75285 0.55412 0.80257 0.89919 0.91404 0.20947 -0.05249 0.16686 1.17447 0.81396 0.74543 0.67707 0.84202 0.88146 0.81830 0.18986 -0.02295 0.02195 1.17439 0.81394 0.75317 0.56449 0.84747 0.87245 0.88996 0.08635 0.19476 0.16565 1.17440 0.81398 0.75411 0.56681 0.85372 0.85093 0.90127 0.17262 0.09783 0.19802 1.17448 0.81405 0.77827 0.29037 0.79725 0.81353 0.91738 -0.02927 0.10120 -0.01454 1.17441 0.81412 0.75535 0.52838 0.85416 0.85381 0.89845 0.15094 0.05996 0.14238 1.17441 0.81412 0.75476 0.53322 0.84165 0.87136 0.89249 0.08345 0.16576 0.09888 1.17444 0.81414 0.75714 0.53990 0.85193 0.86672 0.87758 0.17730 0.14756 0.03272 1.17432 0.81417 0.74870 0.52101 0.91268 0.84226 0.88206 0.11088 0.15136 0.17465 1.17435 0.81412 0.74957 0.54706 0.88454 0.85554 0.88695 0.07271 0.20712 0.19378 1.17442 0.81412 0.75507 0.53576 0.88136 0.83142 0.88669 0.01831 0.19471 0.13669 1.17443 0.81417 0.75707 0.51434 0.89583 0.82222 0.88194 0.10726 0.11387 0.11750 1.17439 0.81420 0.75221 0.52768 0.90350 0.84032 0.86798 0.15047 0.17909 0.05057 0.51525 0.26077 0.50487 0.22249 0.50953 0.25511 0.51241 0.24956 0.50569 0.25728 0.51131 0.21635 0.51555 0.25991 0.51314 0.27004 0.51466 0.23335 0.50924 0.19285 0.51064 0.22622 0.51509 0.23244 0.51125 0.21560 0.51501 0.25005 0.51555 0.25386 0.51545 0.25130 0.51555 0.23098 0.51226 0.23950 0.51586 0.25795 0.51612 0.25747 0.51585 0.25706 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O N 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 H H H H -0.041808 -0.276486 -0.234517 -0.241793 -0.026075 -0.419963 0.268545 -0.424828 0.232296 0.159284 -0.042903 -0.595949 -0.276229 -0.331155 -0.335574 0.320170 -0.235026 -0.141570 -0.362638 -0.383682 0.357296 -0.231958 -0.230113 -0.239427 -0.332107 -0.385761 -0.228555 -0.198631 -0.260419 0.223981 0.272634 0.235362 0.238021 0.237029 0.272338 0.224534 0.216814 0.251983 0.297913 0.263138 0.252475 0.273154 0.234945 0.230598 0.233246 0.253470 0.248248 0.226192 0.226413 0.227092 0.00000 2.59035896e-01 -1.73912924e-01 -9.22137115e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6584 -0.4420 -2.3438 2.4744 -169.0294 -167.7753 -187.8775 13.6523 -1.9835 -15.4288 5.8647 7.1188 -12.9834 13.6523 -1.9835 -15.4288 -109.4166 1.9944 44.4494 -39.1750 -6.4058 12.1831 -58.6031 -17.4845 14.9725 -29.0319 -8239.9738 -4469.1069 -3498.8476 324.3094 385.2970 250.0456 -207.1232 163.5746 -235.6153 -2204.3011 -1916.3032 -1383.1230 -165.6137 -31.0496 5.0533 0 -1645.5070399 7.574E-9 3.241E-6 4.3602413,5.2926323,-9.6528736,10.1501687,-1.4746744,-11.470906 C01 [X(C24H21Cl1N2O2)] 0.2590359 -0.1739129 -0.9221371 @ 0.000001200 0.000003105 -0.000006480 0.000005505 -0.000002024 -0.000000425 -0.000001912 -0.000002741 0.000008144 0.000000336 -0.000006375 0.000004778 0.000001791 -0.000005147 0.000000203 -0.000002662 0.000002777 0.000002180 -0.000001354 0.000003843 0.000001582 -0.000000933 0.000001901 0.000004175 0.000000464 -0.000001958 0.000004114 0.000003682 -0.000005216 -0.000000954 -0.000003228 0.000004078 -0.000004782 0.000000119 -0.000002224 -0.000000432 -0.000000932 0.000003805 0.000004754 -0.000001268 0.000002055 0.000004368 0.000001338 0.000001083 -0.000003822 0.000000703 -0.000002997 -0.000004428 0.000001036 0.000003113 -0.000001520 -0.000001918 0.000006314 0.000002899 -0.000000177 -0.000000082 -0.000005081 0.000000758 -0.000002547 -0.000004736 -0.000004720 -0.000000384 0.000009334 -0.000001090 0.000001480 -0.000005755 -0.000000769 -0.000002701 -0.000006776 0.000000102 -0.000002065 -0.000005927 0.000003071 0.000000305 0.000000409 0.000001809 0.000005683 0.000000125 -0.000001159 -0.000001401 0.000001772 -0.000001937 0.000001449 0.000001062 0.000000555 0.000002213 -0.000001871 0.000000179 0.000000128 0.000006247 0.000000331 -0.000004228 0.000005460 0.000000900 0.000001815 0.000006512 0.000000410 0.000002587 0.000004409 0.000000389 -0.000003019 0.000000608 0.000000475 -0.000005833 -0.000000094 -0.000002388 -0.000003499 -0.000001724 0.000003108 -0.000001900 0.000004981 -0.000000550 0.000002884 0.000003464 0.000000443 0.000001660 -0.000003301 -0.000000208 0.000005423 0.000002010 -0.000000186 0.000001409 -0.000001307 -0.000000155 -0.000004558 -0.000005176 -0.000000208 0.000001764 -0.000004394 -0.000000198 -0.000004101 -0.000007523 -0.000000462 -0.000000657 -0.000007849 0.000000637 -0.000000478 -0.000000807 -0.000000194 0.000003696 0.000004092 0.000000088 -0.000002665 -0.000002671 -0.000000347 0.000003551 0.000001216 -0.000000477 0.000000678 -0.000001062 383.7219999999997 AuxInfo=1/0/N:24,29,22,23,27,28,8,19,20,25,26,17,14,6,13,15,12,16,18,21,9,7,10,11,1,5,4,3,2/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,28.1/rA:50ClOO1NN2CC3CC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s3s4;s5s9;s5s10;s2s8;s7;s9;s11;s14;s1s15s17;s16;s16;s2;s19;s20;s22s23;s21;s21;s25;s26;s27s28;s6;s6;s8;s8;s12;s12;s13;s13;s14;s15;s17;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000213947 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C24H21ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 383.7219999999997 0 1 AuxInfo=1/0/N:24,29,22,23,27,28,8,19,20,25,26,17,14,6,13,15,12,16,18,21,9,7,10,11,1,5,4,3,2/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,28.1/rA:50ClOO1NN2CC3CC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s3s4;s5s9;s5s10;s2s8;s7;s9;s11;s14;s1s15s17;s16;s16;s2;s19;s20;s22s23;s21;s21;s25;s26;s27s28;s6;s6;s8;s8;s12;s12;s13;s13;s14;s15;s17;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3103.inp" -scrdir="/scratch/" chk=000213947-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 000213947 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 35 16 16 14 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 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000237 0.000057 0.082508 0.024430 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.756603e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2792.2110766693 340 792 340 106 106 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 50 50 50 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 0 383.7219999999997 AuxInfo=1/0/N:24,29,22,23,27,28,8,19,20,25,26,17,14,6,13,15,12,16,18,21,9,7,10,11,1,5,4,3,2/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,28.1/rA:50ClOO1NN2CC3CC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s3s4;s5s9;s5s10;s2s8;s7;s9;s11;s14;s1s15s17;s16;s16;s2;s19;s20;s22s23;s21;s21;s25;s26;s27s28;s6;s6;s8;s8;s12;s12;s13;s13;s14;s15;s17;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.565306 0.000000 8.217079 5.680179 0.000000 6.078260 4.398779 2.342458 0.000000 6.379017 5.857282 3.380567 3.029215 0.000000 6.892827 3.801524 2.779075 1.494117 4.388873 0.000000 4.645499 4.675815 3.653829 1.434020 3.107005 2.528278 0.000000 6.807049 2.396935 4.050911 2.537701 5.021627 1.541363 3.068122 0.000000 4.123321 5.036504 4.370165 2.509517 2.482039 3.753505 1.433745 4.034487 0.000000 6.987376 5.335003 1.260900 1.415093 2.462214 2.483076 2.503883 3.685608 3.136348 0.000000 5.295758 5.243157 4.152595 2.996776 1.320409 4.309089 2.567558 4.616946 1.498325 3.052236 0.000000 6.620602 6.290845 2.460844 2.486685 1.480966 3.863717 2.854492 4.903970 2.843475 1.534691 2.405272 0.000000 7.188625 1.472010 4.219410 3.037771 4.616891 2.561005 3.566696 1.531711 4.056802 3.877636 4.192976 4.901569 0.000000 4.098844 5.143489 4.674538 2.456861 4.480922 2.975483 1.421957 3.363095 2.462155 3.650285 3.854037 4.085888 4.274768 0.000000 2.789619 5.794990 5.753840 3.790738 3.631857 4.900856 2.460611 4.991849 1.422943 4.504960 2.514777 4.060933 5.077704 2.814473 0.000000 5.603084 5.351726 5.380176 4.286453 2.407280 5.417901 3.810081 5.380535 2.585139 4.400453 1.496139 3.777266 4.611339 4.973330 3.067430 0.000000 2.793920 5.888945 5.983213 3.758828 5.204385 4.335972 2.467576 4.470123 2.855509 4.874510 4.353063 5.008325 5.252926 1.405887 2.451955 5.241172 0.000000 1.820807 6.174494 6.416129 4.257559 4.837886 5.121471 2.824754 5.163789 2.449834 5.198244 3.807470 4.974345 5.585260 2.421460 1.401005 4.429464 1.410045 0.000000 5.311569 4.758702 6.233083 4.796988 3.668620 5.673913 4.172197 5.252816 3.042027 5.255121 2.546648 4.918389 4.397690 5.098291 3.178601 1.421692 5.184397 4.334656 0.000000 6.684423 6.460208 6.014868 5.376500 2.849468 6.554251 5.055621 6.613012 3.837661 5.177261 2.520123 4.313204 5.719318 6.279359 4.266769 1.421842 6.548481 5.660190 2.449510 0.000000 8.207285 1.407167 6.480676 5.396087 6.233312 5.008634 5.627140 3.725362 5.687063 6.152567 5.605884 6.928210 2.468158 6.251291 6.380257 5.351706 6.886727 6.935789 4.612725 6.264271 0.000000 6.178204 5.447282 7.462231 6.158189 4.826939 6.953694 5.577543 6.387656 4.439664 6.560223 3.838628 6.181108 5.360435 6.455396 4.411312 2.459816 6.438029 5.495076 1.411839 2.826298 4.952831 0.000000 7.382783 6.986057 7.282774 6.618861 4.237088 7.689308 6.262764 7.546957 5.013970 6.498227 3.818320 5.710056 6.491621 7.419414 5.242893 2.457182 7.573766 6.583927 2.824682 1.408777 6.523460 2.447222 0.000000 7.162576 6.543310 7.929627 6.956622 5.059578 7.867981 6.485998 7.453840 5.261996 7.100956 4.338219 6.517725 6.340729 7.499828 5.307246 2.842938 7.531140 6.518203 2.448579 2.449630 5.935029 1.413349 1.416593 0.000000 8.528919 2.498583 6.258149 5.493552 5.659138 5.390104 5.797052 4.399367 5.622684 5.964336 5.170409 6.542599 2.902410 6.687648 6.410570 4.715430 7.358708 7.221565 4.140388 5.369448 1.417023 4.324236 5.519048 5.041015 0.000000 8.851002 2.384181 7.852963 6.672943 7.577308 6.183046 6.791861 4.767510 6.837633 7.519435 6.855010 8.298049 3.736838 7.241707 7.350939 6.475872 7.728149 7.773007 5.535025 7.369365 1.417524 5.636865 7.450677 6.652825 2.460074 0.000000 9.440241 3.763253 7.492897 6.836387 6.624861 6.798674 7.076787 5.804217 6.735527 7.218650 6.139730 7.656561 4.316273 7.986491 7.407043 5.403025 8.555914 8.279215 4.731371 5.794812 2.441738 4.484117 5.602837 4.965557 1.414932 2.823786 0.000000 9.728944 3.687645 8.856093 7.806126 8.310945 7.435128 7.904024 6.082911 7.769873 8.536824 7.602120 9.189354 4.910209 8.449655 8.227460 6.982526 8.870904 8.759252 5.982930 7.673665 2.443781 5.754981 7.502971 6.588588 2.833080 1.408602 2.441787 0.000000 10.009374 4.234336 8.707646 7.886166 7.900838 7.709432 8.037391 6.528398 7.733502 8.414995 7.297470 8.914653 5.152778 8.788460 8.260344 6.516297 9.252085 8.996393 5.633544 6.970130 2.830426 5.227295 6.653369 5.799076 2.459484 2.453561 1.412028 1.417327 0.000000 6.928747 4.576937 3.354035 2.146370 5.167030 1.107083 2.896293 2.182547 4.289255 3.105480 5.077152 4.428623 3.511806 2.853746 5.274675 6.274473 4.196717 5.227057 6.516360 7.449306 5.881110 7.831658 8.622974 8.796042 6.398471 6.947985 7.812865 8.261850 8.649930 0.000000 7.916950 4.137495 2.213516 2.075885 4.567835 1.103690 3.395626 2.195198 4.499771 2.445833 4.759514 3.967790 2.840601 4.010985 5.767077 5.847877 5.392224 6.121121 6.228040 6.829518 5.229489 7.451653 7.963044 8.242420 5.466912 6.452957 6.840762 7.642678 7.819536 1.773565 0.000000 7.689637 2.588381 4.632250 3.463452 6.043515 2.155224 4.095545 1.106084 5.130465 4.503954 5.706141 5.842871 2.158827 4.204829 6.049009 6.437929 5.289079 6.108627 6.250391 7.641861 3.948843 7.307661 8.529954 8.386576 4.804382 4.800440 6.165451 6.158959 6.749892 2.479796 2.499258 0.000000 5.934955 2.619188 4.810370 2.868178 5.282301 2.200059 2.861904 1.105308 3.771305 4.210867 4.636321 5.233016 2.159552 2.801333 4.452205 5.339660 3.676756 4.407467 5.035274 6.681268 3.941065 6.174140 7.576112 7.362287 4.755133 4.814585 6.109637 6.152816 6.713527 2.530574 3.117402 1.775553 0.000000 5.929736 6.793772 3.202426 2.725459 2.165299 4.152148 2.658122 5.229801 2.663155 2.171940 2.687978 1.112143 5.456910 3.635688 3.626744 4.123259 4.393230 4.365811 5.195802 4.758883 7.530255 6.508626 6.162119 6.921684 7.272748 8.847176 8.414658 9.795611 9.611440 4.493129 4.463486 6.187735 5.365735 0.000000 7.607260 7.122120 2.553049 3.385074 2.109552 4.616204 3.925538 5.754448 3.918381 2.136479 3.296788 1.099214 5.700800 5.106915 5.085008 4.512271 6.044388 6.011915 5.761832 4.760775 7.698911 6.933736 6.126851 7.093915 7.197766 9.097174 8.247208 9.934628 9.564126 5.150223 4.498878 6.616837 6.195815 1.805861 0.000000 6.505701 2.122383 4.129407 2.768278 3.737317 2.872077 3.037368 2.192365 3.186874 3.536055 3.176575 4.257383 1.108641 3.968881 4.210191 3.505746 4.829276 4.914316 3.338318 4.646500 2.737475 4.381766 5.446885 5.340399 2.803861 4.065483 4.156853 5.086183 5.132801 3.872911 3.271767 3.092673 2.513001 4.802871 5.116557 0.000000 8.156191 2.125490 3.856197 3.348292 4.716288 2.807911 4.207654 2.193743 4.709327 3.829376 4.580146 4.943791 1.109692 5.057625 5.876997 5.013919 6.155715 6.494472 4.994978 5.930312 2.787239 5.886890 6.703226 6.688092 2.904444 4.095001 4.257124 5.135622 5.211160 3.818530 2.637524 2.537744 3.095288 5.670712 5.567306 1.800474 0.000000 4.952435 5.298596 4.671842 2.668256 5.204419 2.701144 2.180148 3.220634 3.453936 3.866023 4.742419 4.592292 4.442039 1.093808 3.908233 5.918346 2.158614 3.410420 6.042288 7.213002 6.546599 7.393359 8.373877 8.457446 7.110505 7.499776 8.467469 8.791119 9.230124 2.194161 3.710731 3.833149 2.743287 4.187202 5.521677 4.399004 5.147193 0.000000 2.918604 6.374261 6.466266 4.680839 3.851540 5.848864 3.451064 5.872989 2.178179 5.227177 2.704407 4.553691 5.744033 3.907990 1.093532 2.784828 3.440761 2.169416 2.866220 3.777794 6.754535 3.887424 4.592440 4.642403 6.631932 7.676332 7.463048 8.397813 8.307883 6.305642 6.651501 6.944228 5.361680 4.176560 5.487119 4.773522 6.505893 5.001739 0.000000 2.928705 6.527691 6.822388 4.633512 6.278526 4.996133 3.458806 5.075545 3.949069 5.782157 5.446484 5.993146 6.018053 2.177491 3.441871 6.304302 1.093569 2.181442 6.159846 7.613958 7.587333 7.354302 8.602651 8.493632 8.193873 8.310286 9.392679 9.490975 9.992143 4.655009 6.067970 5.742706 4.195540 5.319147 6.997934 5.719440 6.948160 2.492714 4.342174 0.000000 4.743274 4.081880 6.136306 4.390090 4.008328 5.102304 3.648568 4.521660 2.732719 5.126815 2.774151 5.030413 3.834103 4.372101 2.787885 2.187693 4.413857 3.701490 1.095677 3.446622 4.141065 2.170475 3.920190 3.436535 4.012557 5.007304 4.793226 5.647063 5.560547 5.865572 5.787882 5.496470 4.146458 5.211765 5.991527 2.862325 4.623552 5.277994 2.764155 5.329598 0.000000 7.170651 7.096880 5.707952 5.422948 2.528666 6.691870 5.240051 6.984497 4.114655 4.952372 2.697130 3.886554 6.182081 6.525229 4.679967 2.166365 6.892347 6.074581 3.432538 1.094264 6.995952 3.920262 2.186685 3.449192 6.067331 8.187139 6.549606 8.538206 7.804213 7.556690 6.861931 8.011697 7.148759 4.372217 4.113120 5.152412 6.269960 7.413449 4.265371 7.969869 4.340486 0.000000 6.329304 5.395936 8.208418 6.753276 5.781702 7.388191 6.123936 6.618161 5.091419 7.314899 4.717265 7.073502 5.596547 6.840954 4.927326 3.448885 6.723204 5.816214 2.173536 3.921314 4.789934 1.095157 3.441725 2.179902 4.346565 5.210086 4.359126 5.218598 4.815761 8.230576 7.941965 7.453927 6.305665 7.366736 7.883232 4.737114 6.208864 7.740260 4.449691 7.543190 2.491559 5.015144 0.000000 8.304638 7.954405 7.927519 7.494888 4.897726 8.595144 7.209199 8.523876 5.965508 7.224352 4.691385 6.336996 7.436447 8.402483 6.205537 3.447928 8.571022 7.559577 3.920338 2.172489 7.425285 3.440484 1.095661 2.181215 6.320723 8.336214 6.262320 8.281430 7.311932 9.540820 8.790362 9.494457 8.609940 6.819832 6.596296 6.415873 7.550193 9.351256 5.509969 9.605525 5.015849 2.521238 4.348356 0.000000 7.955121 7.253049 8.959911 8.017853 6.127687 8.875558 7.550153 8.375073 6.332462 8.167909 5.433867 7.594140 7.199426 8.527047 6.301518 3.938666 8.503255 7.457377 3.441549 3.442209 6.487816 2.179984 2.183481 1.095729 5.564598 7.034706 5.219010 6.758808 5.878470 9.815340 9.234052 9.262699 8.272228 8.008525 8.135610 6.252938 7.523964 9.482394 5.583933 9.430933 4.339910 4.357412 2.513348 2.514554 0.000000 8.289805 2.791244 5.330106 4.767670 4.695709 4.835643 5.185350 4.121522 4.989540 5.056975 4.367508 5.576777 2.599756 6.237032 5.934177 4.035400 7.010868 6.862729 3.772632 4.633383 2.195057 4.168857 4.968198 4.760686 1.093923 3.458785 2.173298 3.926888 3.443633 5.906786 4.829248 4.670869 4.602480 6.376688 6.169517 2.297009 2.426415 6.689452 6.171656 7.924400 3.785821 5.207495 4.463535 5.749678 5.426794 0.000000 8.840172 2.560396 8.227162 6.899414 8.161218 6.251405 6.967062 4.744361 7.159896 7.883687 7.388179 8.757922 4.029889 7.209198 7.596192 7.137118 7.644544 7.825564 6.161178 8.149113 2.167445 6.363085 8.306313 7.486968 3.441060 1.094508 3.918043 2.190315 3.454747 6.872790 6.601461 4.612901 4.662032 9.220208 9.608060 4.507536 4.507905 7.359352 8.011742 8.096913 5.478140 8.966607 5.877308 9.239216 7.896770 4.351614 0.000000 9.872778 4.659201 7.627332 7.195640 6.543991 7.315587 7.469619 6.493034 7.001091 7.386772 6.187301 7.669229 4.967497 8.506399 7.705083 5.334704 9.088731 8.710558 4.838722 5.454292 3.430895 4.452730 5.124671 4.614902 2.169204 3.919567 1.095805 3.438148 2.178629 8.377207 7.279624 6.931489 6.858085 8.488916 8.151916 4.669123 4.783951 9.047867 7.657045 9.991143 5.137082 6.142688 4.483556 5.630205 4.781816 2.484656 5.013757 0.000000 10.363492 4.551759 9.893736 8.780478 9.364936 8.347329 8.826503 6.934212 8.705081 9.569650 8.608497 10.238894 5.869519 9.271813 9.069996 7.958037 9.614628 9.513228 6.879421 8.651185 3.434497 6.559679 8.404509 7.397214 3.928940 2.168191 3.437292 1.095874 2.183332 9.113897 8.584640 6.922633 6.928781 10.811521 11.005527 6.092491 6.131009 9.584408 9.224352 10.158512 6.503852 9.549505 5.898404 9.166091 7.465502 5.022761 2.520202 4.348069 0.000000 10.826186 5.329064 9.653913 8.904171 8.708532 8.776092 9.035681 7.618224 8.645024 9.373175 8.123947 9.794984 6.226006 9.813502 9.120929 7.218861 10.231317 9.896877 6.331588 7.516504 3.925467 5.719485 7.016550 6.108802 3.450942 3.445601 2.180621 2.185424 1.095042 9.730535 8.860722 7.839085 7.797521 10.510933 10.402976 6.159337 6.240968 10.289714 9.076525 10.977736 6.368225 8.356580 5.253255 7.557728 5.995629 4.344803 4.363192 2.514696 2.519872 0.000000 C24H21ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.7219999999997 AuxInfo=1/0/N:24,29,22,23,27,28,8,19,20,25,26,17,14,6,13,15,12,16,18,21,9,7,10,11,1,5,4,3,2/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,28.1/rA:50ClOO1NN2CC3CC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s3s4;s5s9;s5s10;s2s8;s7;s9;s11;s14;s1s15s17;s16;s16;s2;s19;s20;s22s23;s21;s21;s25;s26;s27s28;s6;s6;s8;s8;s12;s12;s13;s13;s14;s15;s17;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1690682 0.1131672 0.1022667 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= 24310 NPrTT= 123927 LenC2= 20703 LenP2D= 63353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 4.42D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 325 325 325 325 325 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1645.08458927498 -1644.89183174281 0.192757532178 -1645.20870755312 -0.316875810314 -1645.41669467105 -0.207987117929 -1645.49304307602 -0.076348404968 -1645.50435312956 -0.011310053545 -1645.50672304317 -0.002369913611 -1645.50711412354 -0.000391080364 -1645.50716180759 -0.000047684053 -1645.50716381811 -0.000002010523 -1645.50689569669 0.000268121425 -1645.50690873669 -0.000013040000 -1645.50689689464 0.000011842045 -1645.50691097294 -0.000014078296 -1645.50691150225 -0.000000529306 -1645.50691150946 -0.000000007212 -1645.50691151053 -0.000000001068 -1645.50691151055 -0.000000000021 -1645.50691151074 -0.000000000197 -1645.50691151 19 1.638265576561e+03 -9.435368094162e+03 3.359384529421e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370090 IEndB= 370090 NGot= 402653184 MDV= 402415675 LenX= 402415675 LenY= 402299634 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652340 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= 750000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.48D-14 1.00D-09 XBig12= 7.05D+02 8.49D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.48D-14 1.00D-09 XBig12= 2.15D+02 2.01D+00. 150 vectors produced by pass 2 Test12= 2.48D-14 1.00D-09 XBig12= 9.96D-01 1.17D-01. 150 vectors produced by pass 3 Test12= 2.48D-14 1.00D-09 XBig12= 4.96D-04 1.21D-03. 118 vectors produced by pass 4 Test12= 2.48D-14 1.00D-09 XBig12= 1.30D-07 2.74D-05. 13 vectors produced by pass 5 Test12= 2.48D-14 1.00D-09 XBig12= 1.26D-11 2.40D-07. 3 vectors produced by pass 6 Test12= 2.48D-14 1.00D-09 XBig12= 3.51D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 734 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.366 52.432 294.133 8.724 -3.895 291.929 445.729 117.426 568.483 15.822 -26.144 649.598 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14764S 2017-11-26T00:24:32.000+01:00 -100.71732 -18.79016 -18.75529 -14.06186 -14.01133 -10.01851 -9.98603 -9.98412 -9.96842 -9.96218 -9.95797 -9.95273 -9.95146 -9.94503 -9.94242 -9.94227 -9.94117 -9.92805 -9.91780 -9.91740 -9.91528 -9.91519 -9.91505 -9.91227 -9.90599 -9.90590 -9.90348 -9.90100 -9.89914 -9.19630 -7.02216 -7.00830 -7.00792 -0.97086 -0.96595 -0.89336 -0.86240 -0.82764 -0.78656 -0.77824 -0.77176 -0.73500 -0.72841 -0.70397 -0.69255 -0.68400 -0.67878 -0.67393 -0.65885 -0.63102 -0.61135 -0.58586 -0.57044 -0.56338 -0.55419 -0.54276 -0.53430 -0.53048 -0.50755 -0.48585 -0.48335 -0.46641 -0.45848 -0.45628 -0.45174 -0.44163 -0.43621 -0.43114 -0.42104 -0.41875 -0.41160 -0.40443 -0.39861 -0.39680 -0.39350 -0.38289 -0.37803 -0.37340 -0.37190 -0.36978 -0.36612 -0.36063 -0.35202 -0.34724 -0.34177 -0.33830 -0.33228 -0.31998 -0.31866 -0.31711 -0.31229 -0.30858 -0.30787 -0.29744 -0.28317 -0.27947 -0.27437 -0.26087 -0.26043 -0.23644 -0.23530 -0.22437 -0.22265 -0.21662 -0.20899 -0.19210 -0.10070 -0.07531 -0.06722 -0.04622 -0.04079 -0.03549 -0.02969 -0.02397 -0.00456 0.04407 0.05867 0.06504 0.07203 0.08466 0.09086 0.09465 0.10264 0.10512 0.10533 0.10691 0.11579 0.12203 0.12314 0.12696 0.12971 0.13058 0.13468 0.13671 0.13947 0.14314 0.15154 0.15634 0.15777 0.16025 0.16293 0.16712 0.16942 0.17448 0.17921 0.18567 0.19596 0.19707 0.20112 0.20974 0.21134 0.22185 0.22397 0.22910 0.23168 0.23855 0.24313 0.25083 0.25686 0.25816 0.26204 0.26351 0.27011 0.27563 0.27713 0.28457 0.28684 0.29018 0.29535 0.30045 0.30588 0.30831 0.31566 0.32001 0.32508 0.32601 0.33261 0.33867 0.34689 0.34985 0.35348 0.35700 0.35910 0.36346 0.36722 0.37007 0.37314 0.37420 0.37727 0.38136 0.38197 0.38639 0.38845 0.39379 0.39816 0.40198 0.40912 0.41252 0.41762 0.42068 0.42426 0.42547 0.42968 0.43580 0.44252 0.44660 0.45528 0.46028 0.47053 0.47180 0.48125 0.48665 0.48752 0.49723 0.50047 0.50791 0.51317 0.51891 0.52054 0.52702 0.53606 0.54060 0.55845 0.56908 0.58196 0.58833 0.59293 0.60217 0.60941 0.61487 0.61917 0.62284 0.62535 0.63650 0.64379 0.65712 0.66364 0.67087 0.67557 0.68210 0.68516 0.69275 0.69783 0.71487 0.72400 0.72957 0.74277 0.77415 0.78024 0.79359 0.82495 0.82945 0.84187 0.85477 0.87143 0.88444 0.89166 0.90198 0.90431 0.91091 0.91643 0.92584 0.93590 0.94120 0.94785 0.95167 0.96307 0.98591 0.98819 0.99376 0.99679 1.00582 1.00805 1.03130 1.04419 1.05830 1.07193 1.07817 1.09485 1.10069 1.11808 1.13093 1.13416 1.14696 1.15447 1.15829 1.18384 1.18877 1.19563 1.20832 1.23089 1.25722 1.26273 1.29371 1.29769 1.31648 1.32589 1.34504 1.36326 1.39587 1.45136 1.49445 1.51201 1.52485 1.55783 1.66184 1.80477 5.86269 5.89552 5.89786 8.80854 22.25341 22.28571 22.39594 22.43737 22.49432 22.51582 22.53258 22.54515 22.54998 22.55815 22.57018 22.58816 22.59943 22.62326 22.63402 22.64703 22.66880 22.67494 22.68091 22.68236 22.70527 22.76080 22.76975 22.77597 31.53089 31.54757 41.53567 41.56847 217.71291 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O N 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 H H H H -0.041845 -0.276577 -0.234400 -0.241710 -0.026013 -0.419874 0.268925 -0.424861 0.232354 0.159008 -0.042975 -0.596042 -0.276181 -0.331400 -0.335508 0.320292 -0.235180 -0.141507 -0.362618 -0.383638 0.357385 -0.231937 -0.230121 -0.239435 -0.332238 -0.385652 -0.228576 -0.198639 -0.260424 0.223933 0.272672 0.235349 0.237987 0.237080 0.272328 0.224516 0.216826 0.251933 0.297841 0.263153 0.252451 0.273122 0.234930 0.230575 0.233238 0.253517 0.248238 0.226201 0.226415 0.227083 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl O O N 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 -0.041845 -0.276577 -0.234400 -0.241710 -0.026013 0.076732 0.268925 0.048475 0.232354 0.159008 -0.042975 -0.086634 0.165161 -0.079467 -0.037667 0.320292 0.027973 -0.141507 -0.110166 -0.110516 0.357385 0.002993 0.000454 -0.006197 -0.078721 -0.137414 -0.002375 0.027776 -0.033341 0.00000 -3.32667883e-01 2.41094598e-01 -8.82634546e-01 2.73366114e+02 5.24320749e+01 2.94133130e+02 8.72364205e+00 -3.89528078e+00 2.91929288e+02 -11.8044 -8.3630 -3.2396 -0.0012 -0.0007 0.0004 6.0881 14.6521 27.0890 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.8411 14.5145 27.0297 33.8716 48.3175 52.6347 65.1312 69.5966 77.8567 100.8446 122.6914 139.5502 165.8501 182.3767 191.9236 226.2188 233.8145 256.0563 272.9730 283.1369 296.4657 324.9572 333.1562 346.5613 371.3450 403.2359 406.6138 411.4751 422.3933 449.7435 461.1237 490.0333 502.2633 503.2448 519.9651 548.4025 572.3140 585.2337 609.1613 611.3361 615.5348 647.1891 673.7139 679.8967 692.4904 701.1979 721.2267 750.3758 758.7775 776.6762 785.5633 786.7237 809.0095 821.6885 829.1559 859.3892 866.9865 892.2243 902.3068 919.9614 930.8990 940.1287 950.5147 953.4021 962.9458 979.3943 979.9814 982.3930 988.0178 989.3859 990.5333 1001.8105 1003.5881 1022.0893 1027.9500 1073.8546 1082.5566 1085.2324 1089.9053 1106.7510 1115.6573 1132.6827 1157.1776 1166.4742 1173.9293 1178.2898 1180.4780 1189.7001 1193.4376 1216.1028 1229.2998 1253.3746 1263.3176 1282.3927 1295.9536 1304.7295 1314.8258 1316.6922 1319.8981 1335.4233 1358.9288 1372.1487 1380.4816 1382.3244 1390.9282 1394.8978 1434.5784 1442.6822 1463.1189 1465.1950 1466.9896 1474.7897 1481.3432 1489.3550 1494.9885 1541.0693 1567.5059 1586.7217 1591.3803 1592.6480 1609.5567 1610.6603 1616.6503 2945.3594 2958.4689 2990.2829 3008.2216 3016.3028 3060.0567 3075.6117 3110.7259 3127.6692 3128.3104 3135.1521 3136.5730 3147.5685 3154.5517 3154.6084 3161.1384 3163.4831 3166.8491 3170.8676 3172.0867 3176.5744 6.7721 6.3139 4.0284 6.0115 5.7829 4.2832 6.8962 7.5561 5.1530 6.0594 5.5718 2.6389 3.8172 4.0196 4.6999 5.2012 4.8227 5.8735 4.6900 4.7307 4.2275 6.0664 4.1664 4.0546 5.2018 3.0469 3.6281 2.9325 4.9654 5.4297 5.4610 3.5456 3.4746 2.9658 4.3719 3.9424 5.5165 5.1553 5.9850 4.3274 6.1233 5.5747 6.6744 4.8324 2.0812 1.7914 5.5285 3.4651 1.6584 4.4618 4.6171 2.2284 1.5862 1.4101 1.3508 1.2505 1.7915 1.4528 1.4937 2.8055 3.7144 1.4941 2.5265 1.4953 1.3729 5.3194 5.5109 1.3106 1.4344 5.5228 6.6601 2.2897 1.3441 2.0528 2.1066 2.8938 1.5429 1.5978 2.2153 2.4444 2.1199 2.2222 1.7282 1.0844 1.0597 1.2484 1.3118 1.1643 1.3657 3.0211 1.4851 2.0380 1.6252 1.3179 2.8005 1.7111 1.3323 1.4101 1.2902 1.4460 1.5542 9.2363 2.8635 8.0680 3.4304 2.1605 2.2618 2.3532 1.5266 1.4624 1.1911 1.7643 2.3861 1.2238 1.0851 7.3270 7.9223 6.4876 6.4353 6.9594 6.1492 6.2340 9.0377 1.0684 1.0556 1.0654 1.0614 1.1056 1.1010 1.0986 1.0934 1.0847 1.0851 1.0885 1.0891 1.0930 1.0888 1.0921 1.0961 1.0954 1.0924 1.1002 1.1005 1.0972 0.0000 0.0008 0.0017 0.0041 0.0080 0.0070 0.0172 0.0216 0.0184 0.0363 0.0494 0.0303 0.0619 0.0788 0.1020 0.1568 0.1553 0.2269 0.2059 0.2234 0.2189 0.3774 0.2725 0.2869 0.4226 0.2919 0.3534 0.2925 0.5220 0.6471 0.6842 0.5016 0.5164 0.4425 0.6964 0.6986 1.0646 1.0403 1.3085 0.9529 1.3669 1.3757 1.7849 1.3161 0.5880 0.5189 1.6943 1.1496 0.5626 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