Gaussian 09 GINC-KIMIK2075 CBGUSER 000194450 EM64L-G09RevD.01 21-Oct-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 277.66299999999984 0 1 AuxInfo=1/0/N:16,14,13,9,11,8,6,10,4,7,12,17,18,19,20,3,5,15,21,1,2/E:(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,18.3,19.3/rA:53ClNCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s6;s2;s7;s8;s10;s11;s9;s12;s13;s15;s15;s17;s18;s1s19s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3337.inp" -scrdir="/scratch/" chk=000194450.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 000194450 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 35 14 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 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 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 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 5 6 6 6 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 16 16 16 17 17 18 18 19 19 20 20 21 3 5 9 4 22 23 6 24 25 7 26 27 8 28 29 10 30 31 11 32 33 14 34 35 12 36 37 13 38 39 15 40 41 16 42 43 44 45 46 17 18 47 48 49 19 50 20 51 21 52 21 53 1.7288 1.4999 1.4983 1.501 1.5408 1.1106 1.1127 1.5343 1.1058 1.1085 1.54 1.1114 1.1138 1.5333 1.1053 1.1191 1.5325 1.1086 1.1067 1.5344 1.1076 1.1065 1.5298 1.1113 1.1137 1.5362 1.1202 1.1057 1.5351 1.1085 1.1062 1.5034 1.1086 1.1092 1.5273 1.1078 1.1073 1.0954 1.0992 1.0943 1.4049 1.4046 1.0968 1.0953 1.0958 1.3966 1.0898 1.397 1.0891 1.3962 1.09 1.3963 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 3 3 5 2 2 2 4 4 22 3 3 3 6 6 24 2 2 2 7 7 26 4 4 4 8 8 28 5 5 5 10 10 30 6 6 6 11 11 32 2 2 2 14 14 34 7 7 7 12 12 36 8 8 8 13 13 38 10 10 10 15 15 40 11 11 11 16 16 42 9 9 9 44 44 45 12 12 17 13 13 13 47 47 48 15 15 19 15 15 20 17 17 21 18 18 21 1 1 19 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 9 9 4 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 14 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 44 45 46 45 46 46 17 18 18 47 48 49 48 49 49 19 50 50 20 51 51 21 52 52 21 53 53 19 20 20 112.2109 111.1089 111.3273 109.4193 112.8056 109.4577 109.787 109.2382 106.0398 111.8166 109.2951 109.6844 110.14 109.6034 106.1401 111.188 112.8896 107.7063 109.3989 108.94 106.5316 111.6826 110.0447 108.9011 110.2012 110.1768 105.6514 112.0943 109.7846 108.7072 109.5891 110.3645 106.1218 111.4799 109.7318 109.9691 109.6527 109.9982 105.8539 110.0212 112.8784 108.1322 110.1803 108.8693 106.6126 111.593 109.0312 110.4427 110.2978 110.2483 105.0206 111.5874 109.7448 110.0108 109.679 109.7645 105.895 110.6945 109.9994 109.9877 110.5898 110.3326 105.0986 111.7416 109.8085 109.8863 109.6067 109.7796 105.8474 112.0823 110.6633 111.0919 106.8841 107.9833 107.9413 119.9969 120.4013 119.599 111.5425 111.7058 111.1624 107.5891 107.224 107.3857 120.5356 119.8823 119.5812 120.4735 119.9274 119.5988 118.6453 120.645 120.7094 118.692 120.7011 120.6068 118.9366 119.0089 122.0544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 5 5 5 9 9 9 3 3 3 9 9 9 3 3 3 5 5 5 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 2 2 2 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 10 10 40 40 41 41 11 11 11 42 42 42 43 43 43 12 12 18 18 12 12 17 17 15 15 50 50 15 15 51 51 17 17 52 52 18 18 53 53 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 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 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 3 3 3 5 5 5 5 5 5 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 22 23 4 22 23 7 26 27 7 26 27 14 34 35 14 34 35 6 24 25 6 24 25 6 24 25 8 28 29 8 28 29 8 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 44 45 46 44 45 46 44 45 46 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 17 18 17 18 17 18 47 48 49 47 48 49 47 48 49 19 50 19 50 20 51 20 51 21 52 21 52 21 53 21 53 1 20 1 20 1 19 1 19 -150.3242 87.1543 -30.6492 84.3146 -38.2069 -156.0105 68.8465 -54.5433 -171.867 -165.912 70.6983 -46.6254 -159.4644 77.0122 -40.6793 74.6816 -48.8418 -166.5333 73.2796 -164.5053 -48.5254 -162.415 -40.1999 75.7801 -46.5303 75.6848 -168.3352 -170.0673 67.2056 -48.165 68.2027 -54.5244 -169.8949 -48.2159 -170.9429 73.6865 55.7187 -66.3251 177.9934 -178.9177 59.0385 -56.643 -62.8282 175.128 59.4465 178.0651 56.3896 -59.6582 -59.2973 179.0273 62.9795 56.9006 -64.7748 179.1774 176.1558 -61.7593 53.148 -61.6888 60.396 175.3033 54.8296 176.9144 -68.1783 -179.7898 -58.0007 58.1286 -58.0685 63.7206 179.8499 57.9503 179.7394 -64.1314 -69.0923 50.1157 170.0049 55.9915 175.1994 -64.9114 172.5757 -68.2163 51.6729 171.7822 -65.7011 49.5981 50.4297 172.9463 -71.7544 -65.0992 57.4174 172.7166 178.2066 56.3618 -59.6748 56.3795 -65.4653 178.4981 -59.57 178.5852 62.5486 -91.2755 88.1174 146.5527 -34.0544 30.7067 -149.9004 -60.8266 59.6256 179.5571 61.1343 -178.4134 -58.482 176.9936 -62.5541 57.3773 179.4996 -0.1567 0.1018 -179.5544 -179.5454 0.2266 -0.1501 179.6218 0.0041 -179.8073 179.6614 -0.15 0.0907 -179.998 -179.682 0.2293 -179.9851 -0.065 -0.1739 179.7462 179.9379 0.0178 0.0266 -179.8935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 318 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 53 53 53 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= 18915 NPrTT= 92342 LenC2= 16622 LenP2D= 50652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.39D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00212 0.00275 0.00303 0.00306 0.00314 0.00337 0.00374 0.00403 0.00407 0.00498 0.00604 0.00722 0.00906 0.01519 0.02030 0.02078 0.02102 0.02119 0.02135 0.02136 0.02138 0.02148 0.02197 0.03350 0.03383 0.03453 0.03488 0.03520 0.03590 0.04042 0.04245 0.04370 0.04685 0.04718 0.04740 0.04782 0.04794 0.04815 0.04883 0.04901 0.05059 0.05377 0.05427 0.05461 0.05476 0.05505 0.05558 0.05629 0.05861 0.08272 0.08351 0.08375 0.08402 0.08478 0.08504 0.08593 0.09327 0.09352 0.09439 0.09738 0.12018 0.12183 0.12231 0.12248 0.12299 0.12357 0.12545 0.12856 0.12989 0.13277 0.13355 0.15685 0.15948 0.15957 0.15983 0.16000 0.16002 0.16004 0.16014 0.16042 0.16111 0.19395 0.19551 0.19827 0.20634 0.21596 0.21892 0.21920 0.21941 0.22019 0.22264 0.22653 0.22892 0.23351 0.23865 0.24927 0.25026 0.25715 0.26406 0.27971 0.28594 0.28955 0.28991 0.29010 0.29217 0.29346 0.29457 0.29733 0.30316 0.31649 0.31820 0.32211 0.32231 0.32284 0.32395 0.32454 0.32543 0.32672 0.32702 0.32720 0.32742 0.32796 0.32835 0.32851 0.32878 0.32889 0.32978 0.32984 0.33026 0.33099 0.33102 0.33289 0.33517 0.33615 0.33831 0.34041 0.34178 0.34248 0.34328 0.34475 0.34807 0.34878 0.34914 0.35149 0.36108 0.41632 0.41736 0.42279 0.45172 0.45964 0.46323 0.50352 RFO step: Lambda=-6.24946271D-09. 1 2 0.00101562 0.00000055 0.00000040 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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2.09339 2.91588 2.09656 2.09746 2.92126 2.09820 2.09858 2.91200 2.11768 2.08961 2.93656 2.09041 2.09617 2.92075 2.10026 2.09903 2.87365 2.09365 2.09467 2.91800 2.09604 2.09618 2.08804 2.08643 2.09027 2.68279 2.68031 2.09169 2.09095 2.08918 2.66968 2.07297 2.67226 2.07241 2.66074 2.06767 2.65911 2.06739 1.97044 1.96308 1.97976 1.97636 1.93746 1.88664 1.91413 1.88838 1.85607 1.96969 1.89211 1.91666 1.91959 1.90727 1.85501 1.96867 1.94258 1.88840 1.91037 1.89215 1.85752 1.98746 1.90567 1.88576 1.90526 1.91634 1.85895 1.96896 1.91061 1.89762 1.90507 1.92264 1.85549 1.96902 1.90801 1.91484 1.90592 1.90795 1.85456 1.97475 1.94340 1.87683 1.91574 1.89284 1.85528 1.96770 1.89205 1.91849 1.91418 1.90788 1.86042 1.98501 1.90200 1.90853 1.90264 1.90492 1.85636 1.96490 1.90467 1.88772 1.92258 1.91707 1.86384 1.97025 1.90517 1.90489 1.91320 1.91224 1.85447 1.95432 1.92207 1.92776 1.88206 1.87781 1.89810 2.10480 2.11656 2.06130 1.93659 1.93678 1.94795 1.87795 1.88018 1.88156 2.11994 2.08664 2.07659 2.11997 2.08680 2.07641 2.07004 2.11045 2.10270 2.06978 2.11102 2.10238 2.07854 2.07930 2.12534 -2.60694 1.51429 -0.51504 1.40848 -0.75347 -2.78281 1.37932 -0.77585 -2.81084 -2.64461 1.48341 -0.55159 -2.71768 1.39801 -0.62785 1.30252 -0.86497 -2.89083 1.12517 -3.02724 -1.00744 -2.98336 -0.85258 1.16722 -0.96574 1.16504 -3.09835 -3.08949 1.05945 -0.95566 1.07844 -1.05579 -3.07091 -0.95162 -3.08586 1.18221 1.13893 -0.98601 -3.00617 -2.97135 1.18690 -0.83325 -0.95193 -3.07687 1.18616 3.10120 0.97699 -1.05026 -1.04752 3.11145 1.08420 0.98430 -1.13992 3.11602 -2.98670 -0.86409 1.16314 -0.85863 1.26398 -2.99198 1.17248 -2.98810 -0.96087 3.13208 -1.02463 0.99786 -1.02571 1.10077 3.12325 0.99649 3.12297 -1.13773 -1.08149 1.01245 3.10927 1.10103 -3.08822 -0.99140 3.12107 -1.06818 1.02864 3.08650 -1.05636 0.96507 0.97648 3.11680 -1.14496 -1.05738 1.08294 3.10437 3.12560 0.99329 -1.02669 0.99948 -1.13284 3.13037 -1.02137 3.12950 1.10953 -1.44864 1.65744 2.70432 -0.47278 0.65602 -2.52108 -1.05019 1.03674 3.13581 1.07761 -3.11865 -1.01958 3.10624 -1.09002 1.00905 3.10579 -0.04129 -0.00140 3.13471 -3.10412 0.04069 0.00282 -3.13555 -0.00165 3.13543 -3.13779 -0.00071 -0.00114 -3.13852 3.13725 -0.00013 3.14062 0.00344 0.00352 -3.13366 -3.13925 -0.00207 -0.00185 3.13533 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.004562 0.001016 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.383735e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 16 16 16 17 17 18 18 19 19 20 20 21 3 5 9 4 22 23 6 24 25 7 26 27 8 28 29 10 30 31 11 32 33 14 34 35 12 36 37 13 38 39 15 40 41 16 42 43 44 45 46 17 18 47 48 49 19 50 20 51 21 52 21 53 1.8291 1.4889 1.4875 1.4873 1.547 1.1193 1.1067 1.5436 1.1101 1.1093 1.547 1.1195 1.1062 1.5445 1.1115 1.1078 1.543 1.1095 1.1099 1.5459 1.1103 1.1105 1.541 1.1206 1.1058 1.554 1.1062 1.1093 1.5456 1.1114 1.1108 1.5207 1.1079 1.1085 1.5441 1.1092 1.1093 1.1049 1.1041 1.1061 1.4197 1.4184 1.1069 1.1065 1.1055 1.4127 1.097 1.4141 1.0967 1.408 1.0942 1.4071 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 3 3 5 2 2 2 4 4 22 3 3 3 6 6 24 2 2 2 7 7 26 4 4 4 8 8 28 5 5 5 10 10 30 6 6 6 11 11 32 2 2 2 14 14 34 7 7 7 12 12 36 8 8 8 13 13 38 10 10 10 15 15 40 11 11 11 16 16 42 9 9 9 44 44 45 12 12 17 13 13 13 47 47 48 15 15 19 15 15 20 17 17 21 18 18 21 1 1 19 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 9 9 4 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 14 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 44 45 46 45 46 46 17 18 18 47 48 49 48 49 49 19 50 50 20 51 51 21 52 52 21 53 53 19 20 20 112.8907 112.4704 113.4289 113.2374 111.0069 108.0947 109.6742 108.195 106.3463 112.8511 108.4095 109.8152 109.9875 109.2784 106.2864 112.7962 111.2971 108.1979 109.4585 108.4139 106.4278 113.8766 109.1869 108.0427 109.1636 109.7936 106.5144 112.8134 109.4709 108.729 109.153 110.1531 106.3123 112.8161 109.3181 109.7144 109.2026 109.3183 106.2578 113.1448 111.3488 107.5333 109.7651 108.4508 106.3004 112.7408 108.4068 109.9212 109.6751 109.3149 106.5923 113.7334 108.976 109.3527 109.0143 109.1438 106.3583 112.5769 109.129 108.1586 110.1572 109.8427 106.7897 112.889 109.1577 109.1415 109.6182 109.5632 106.2525 111.9765 110.1239 110.4516 107.8357 107.5898 108.7529 120.5971 121.2696 118.1031 110.9593 110.9701 111.6087 107.5972 107.7268 107.805 121.4649 119.5564 118.978 121.4655 119.5662 118.9681 118.6029 120.9199 120.4767 118.5894 120.9516 120.4586 119.0921 119.1336 121.7739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 5 5 5 9 9 9 3 3 3 9 9 9 3 3 3 5 5 5 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 2 2 2 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 10 10 40 40 41 41 11 11 11 42 42 42 43 43 43 12 12 18 18 12 12 17 17 15 15 50 50 15 15 51 51 17 17 52 52 18 18 53 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 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 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 3 3 3 3 5 5 5 5 5 5 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 22 23 4 22 23 7 26 27 7 26 27 14 34 35 14 34 35 6 24 25 6 24 25 6 24 25 8 28 29 8 28 29 8 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 44 45 46 44 45 46 44 45 46 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 17 18 17 18 17 18 47 48 49 47 48 49 47 48 49 19 50 19 50 20 51 20 51 21 52 21 52 21 53 21 53 1 20 1 20 1 19 1 -149.3735 86.7531 -29.5191 80.708 -43.1654 -159.4376 79.0361 -44.4457 -161.04 -151.5348 84.9834 -31.6109 -155.7417 80.0684 -36.0051 74.6164 -49.5735 -165.647 64.471 -173.4427 -57.7149 -170.9295 -48.8433 66.8845 -55.326 66.7603 -177.512 -176.9542 60.7603 -54.7005 61.8512 -60.4342 -175.895 -54.4672 -176.7526 67.7865 65.2726 -56.4792 -172.2286 -170.2325 68.0157 -47.7337 -54.5268 -176.2787 67.972 177.7126 56.0044 -60.1472 -59.9891 178.3027 62.1511 56.4279 -65.2803 178.5681 -171.1235 -49.5067 66.6431 -49.1923 72.4245 -171.4257 67.1791 -171.2041 -55.0543 179.4829 -58.6776 57.1991 -58.7437 63.0957 178.9725 57.1202 178.9596 -65.1636 -61.9872 57.9885 178.1256 63.0631 -176.9613 -56.8242 178.8034 -61.2209 58.9162 176.8582 -60.5111 55.3077 55.9625 178.5933 -65.588 -60.5679 62.0628 177.8816 179.0772 56.9036 -58.831 57.2591 -64.9146 179.3508 -58.5237 179.3026 63.568 -82.9655 94.9966 154.9834 -27.0545 37.6224 -144.4154 -60.1803 59.3917 179.659 61.7344 -178.6936 -58.4262 177.9652 -62.4628 57.8045 177.9441 -2.3711 -0.0813 179.6035 -177.8479 2.3351 0.1635 -179.6534 -0.0955 179.6474 -179.7821 -0.0392 -0.0659 -179.8236 179.7521 -0.0056 179.948 0.1993 0.2039 -179.5448 -179.8688 -0.1203 -0.1099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.00817 0.00451 0.01321 0.00521 0.03269 -0.01660 0.00382 -0.02302 -0.02483 0.00409 0.00713 -0.05107 -0.00640 0.04027 0.02741 0.01859 -0.01522 -0.00597 -0.00503 -0.00084 0.02107 0.04094 0.00233 -0.01015 -0.01042 0.00479 0.03951 -0.01823 0.01977 -0.00417 0.03837 0.05444 -0.01182 -0.08145 -0.00674 -0.00134 -0.02698 -0.03034 0.03206 -0.01227 -0.01396 -0.06570 -0.04944 -0.03281 -0.04069 -0.07498 0.00382 -0.02334 -0.00834 -0.02519 0.06066 -0.03049 -0.05387 -0.01027 0.01304 -0.00060 -0.07892 0.06241 0.02664 -0.04818 0.04962 -0.04181 0.04431 0.00569 0.00427 -0.01041 0.03965 -0.00250 -0.01601 -0.01041 0.03908 0.00718 -0.02914 0.00891 -0.03147 0.01154 -0.04506 -0.03259 -0.02004 -0.02495 -0.02074 0.00285 0.01094 0.00094 0.03760 -0.00043 -0.02809 0.03990 -0.04132 0.00364 0.05138 0.06767 -0.00622 0.02182 -0.03863 -0.01076 0.06842 0.06201 -0.04505 0.01753 -0.00142 -0.05949 -0.03197 -0.04251 0.00679 0.03648 -0.00380 0.02423 0.01861 0.02453 0.00019 0.05733 0.09159 -0.10670 -0.11970 -0.03143 0.22468 0.08357 -0.09590 -0.11536 -0.05614 0.12933 -0.11032 -0.03514 -0.05686 0.10571 0.11324 0.30055 -0.04370 -0.03603 0.07969 -0.09533 -0.07721 0.12711 0.40052 0.08818 0.07440 0.05144 0.55861 0.14451 -0.33268 -0.37400 0.23690 -0.34730 0.11686 0.21082 0.02310 0.12348 -0.27486 0.22202 0.47212 0.29710 0.20165 0.57930 0.18784 -0.27383 -0.35643 -0.15321 -0.42063 0.04352 0.01536 -0.00014 -0.00483 -0.01857 0.03599 0.01946 -0.00250 0.00691 0.00535 0.00031 0.00632 0.00697 -0.00094 0.00029 -0.00080 0.00059 0.00089 0.00041 -0.00135 -0.00087 -0.00052 0.00588 0.00199 -0.01659 0.00024 0.00663 0.00013 0.00008 0.00284 0.00013 0.00021 0.00002 -0.00104 0.00188 -0.00141 0.00174 -0.00109 0.00026 -0.00012 0.00004 -0.00003 -0.00002 0.00014 0.00039 0.00022 0.00002 -0.00012 0.00349 0.00008 -0.00006 -0.00070 -0.00064 -0.00657 -0.00443 -0.00082 -0.00010 -0.00057 -0.01006 0.00013 -0.00064 -0.00061 -0.00369 -0.00216 -0.00692 -0.00757 0.00025 -0.00433 0.01415 0.00277 -0.00892 0.00017 -0.02074 0.00829 0.00296 0.00615 -0.03411 0.07268 -0.00760 -0.05457 -0.00186 -0.11369 -0.04064 0.04187 0.00183 -0.01515 0.00206 0.00179 -0.01142 0.02742 0.05727 0.06504 -0.01018 -0.02196 -0.06237 0.06836 0.03794 0.01846 0.00093 0.02880 -0.06291 0.00119 -0.00328 -0.03084 0.01860 0.00858 0.02738 -0.00044 0.00116 -0.00362 -0.00036 -0.00272 0.00129 -0.00901 -0.30272 -0.03127 0.04924 0.02028 0.01585 0.02549 -0.00695 0.12783 0.09974 0.04184 -0.15439 0.08846 0.15040 0.35357 -0.15716 -0.22820 -0.43002 -0.29712 -0.06183 0.11460 -0.36093 0.04661 0.27502 0.09243 0.00434 -0.19894 -0.27890 -0.08120 -0.12406 0.06497 0.30894 0.27418 0.01137 -0.26244 0.03320 0.22258 -0.04461 0.10950 0.00849 0.07355 0.39044 -0.08765 -0.46620 0.20630 -0.14163 0.00903 -0.20321 0.35049 0.06193 0.03867 -0.44422 -0.65506 -0.24704 -0.14266 -0.48436 -0.27573 -0.09833 -0.05232 -0.61280 0.67935 -0.29130 -0.80380 -0.20266 0.30457 -0.47420 -1.31853 0.92648 0.74288 -1.68693 0.85306 -0.26131 0.93747 0.16924 0.00687 -0.50220 0.36778 0.40704 -0.85969 -0.28729 0.53086 -0.20833 -0.68999 0.49007 -0.28235 0.31352 -0.52379 0.01596 -0.22169 -0.01402 -0.15302 -0.30158 0.35525 0.31243 0.21572 -0.36402 -0.20756 0.95333 -0.32595 0.01530 0.75519 1.20135 0.07257 0.54994 -0.22972 1.69761 1.73683 0.56186 0.53501 0.75977 -0.02117 -1.90146 0.83654 -0.30205 -0.28174 -0.75834 -0.41960 -0.09882 -0.01093 -0.07614 0.05407 0.25656 0.05133 0.06444 0.12569 -0.34617 -1.05365 -0.67523 0.59189 0.29008 0.41553 -1.05863 0.84259 0.35048 0.14257 -0.37299 0.06557 -1.52022 0.43558 0.36815 0.52560 0.32578 0.62234 -0.11757 -0.83350 -0.44297 -0.61077 0.10087 -1.19770 -0.05220 0.60358 1.14027 -1.00105 0.94062 -0.37864 -0.46112 0.05612 -0.51086 0.94328 -0.70647 -1.58921 -0.89829 -0.66296 -1.92918 -0.51530 0.92798 1.27702 0.51862 1.39825 -0.20628 -0.15510 0.00510 0.08530 -0.03124 -0.25860 -0.06228 0.01062 -0.07210 -0.05037 -0.00331 -0.09689 -0.11293 0.03786 0.02328 0.02815 -0.00917 -0.01455 -0.00619 -0.01256 0.00764 -0.00354 -0.00509 -0.01756 0.08078 -0.00741 -0.05311 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -1.9357 -2.7020 -0.9580 3.4591 -140.7382 -138.4279 -137.1957 -6.6386 0.7879 -3.6574 -1.9509 0.3594 1.5916 -6.6386 0.7879 -3.6574 24.7987 -154.6085 -55.5395 -3.6065 -83.4127 -4.5007 15.3707 -45.7320 -26.3037 -8.3132 -5941.2673 -6071.8186 -1118.2141 -1201.1323 -190.0120 -1175.4872 -125.7099 -228.1260 -96.3282 -2058.2014 -1142.7374 -1200.5579 -70.9250 -113.0231 -378.5128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.66299999999984 AuxInfo=1/0/N:16,14,13,9,11,8,6,10,4,7,12,17,18,19,20,3,5,15,21,1,2/E:(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,18.3,19.3/rA:53ClNCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s6;s2;s7;s8;s10;s11;s9;s12;s13;s15;s15;s17;s18;s1s19s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2512914 0.1379623 0.1014347 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= 267 267 267 267 267 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 18915 NPrTT= 92342 LenC2= 16243 LenP2D= 49085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 8.43D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 272 272 272 272 273 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1256.27105125067 -1256.42137315353 -0.150321902869 -1256.77216448824 -0.350791334703 -1256.76731622107 0.004848267166 -1256.79832839685 -0.031012175776 -1256.79923992903 -0.000911532184 -1256.79929875677 -0.000058827738 -1256.79930689797 -0.000008141201 -1256.79930936162 -0.000002463648 -1256.79931441345 -0.000005051836 -1256.79931378257 0.000000630880 -1256.79931457881 -0.000000796234 -1256.79931458812 -0.000000009309 -1256.79931458838 -0.000000000263 -1256.79931458845 -0.000000000072 -1256.79931458844 0.000000000017 -1256.79931459 16 1.251802415531e+03 -6.635350045901e+03 2.279953778390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260612 IEndB= 260612 NGot= 402653184 MDV= 402489019 LenX= 402489019 LenY= 402409054 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. -7.61570283e-01 -1.06305216e+00 -3.76900525e-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 51 52 53 17 7 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 1 1 1 1 1 1 1 1 1 1 1 0.017893344 0.037907917 0.019575393 -0.008815888 -0.013708339 -0.007598130 0.002450397 0.002902615 0.002343257 -0.000244924 -0.003309327 -0.004450995 0.002280685 0.004126082 0.005960886 -0.001243711 -0.002150193 0.007994648 -0.002065351 -0.003149996 0.002210884 0.005011795 -0.001603077 -0.002312370 0.004305695 0.012225284 -0.000549702 -0.007059538 0.003759857 -0.000069328 -0.004670625 0.002145920 0.005000774 0.003119215 -0.003115001 -0.004824674 0.000573684 0.000793051 -0.000342321 0.000353614 0.001624776 0.003473817 0.000946544 -0.007671644 -0.008929748 0.000455689 0.005722494 0.003185146 -0.002054068 -0.000509044 -0.002466012 0.000378933 -0.003309713 0.001319343 -0.003386851 0.005434367 -0.003222247 0.004265511 -0.003109770 0.005527197 -0.008587079 -0.017864690 -0.009719451 -0.002348313 -0.004771721 0.001365913 -0.002623322 0.001081316 0.004437474 -0.001605631 0.001712959 -0.002220591 0.000769129 -0.000580541 -0.000029887 -0.004494529 -0.002780644 -0.002177693 -0.001055350 0.002445937 -0.004492164 -0.000048385 0.000735613 -0.004060394 -0.010994729 0.006856351 -0.002348575 0.001799114 -0.000131218 -0.000283949 0.001237003 -0.001438630 -0.000136641 0.000628568 -0.000719908 0.001435042 -0.001373893 0.001180741 -0.002018633 -0.001066974 -0.003632658 -0.003117462 0.004109769 -0.002703889 -0.001231775 0.010468709 -0.011061725 -0.001881944 0.001521751 -0.001774435 0.001132949 -0.001298736 0.000287346 0.000799068 -0.000016059 0.000712553 -0.003167739 -0.000340657 -0.000772101 0.001832824 -0.002376088 0.000934894 0.001234184 0.000108589 -0.001105989 0.000847631 -0.000847847 -0.000131085 -0.001383580 0.002982609 -0.005411442 0.000869265 0.000167835 0.003873453 -0.001084099 -0.004846813 -0.002654536 0.005655486 0.003851278 -0.002943042 0.003821550 0.002134885 0.000073394 -0.007339655 -0.000453286 0.006726762 0.001875647 -0.002171993 -0.000111448 -0.003308310 0.001724797 -0.004519784 0.000672256 0.000019058 0.002736136 -0.000307187 0.002532435 0.000745774 0.002504621 0.037907917 0.005507032 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1256.81590148929 -1256.81595932834 -0.000057839052 -1256.81603788854 -0.000078560206 -1256.81604093898 -0.000003050431 -1256.81604133277 -0.000000393797 -1256.81604240345 -0.000001070683 -1256.81604242540 -0.000000021943 -1256.81604242617 -0.000000000773 -1256.81604242624 -0.000000000067 -1256.81604242623 0.000000000007 -1256.81604243 10 1.251054024408e+03 -6.489134244889e+03 2.207176200564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260612 IEndB= 260612 NGot= 402653184 MDV= 402489019 LenX= 402489019 LenY= 402409054 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.695585 -13.981136 -9.961267 -9.917611 -9.916137 -9.915908 -9.915398 -9.914894 -9.913614 -9.911582 -9.910569 -9.898068 -9.890282 -9.886911 -9.886626 -9.886518 -9.885202 -9.883747 -9.880564 -9.880144 -9.878209 -9.174613 -7.000292 -6.986670 -6.986390 -0.829852 -0.803291 -0.759882 -0.724283 -0.718266 -0.697594 -0.684717 -0.684056 -0.667387 -0.647667 -0.623679 -0.593803 -0.569426 -0.558338 -0.549109 -0.534160 -0.520395 -0.514793 -0.509398 -0.488689 -0.453278 -0.433523 -0.428148 -0.420975 -0.415539 -0.410610 -0.402016 -0.391228 -0.388152 -0.382265 -0.378108 -0.374680 -0.372926 -0.371765 -0.348423 -0.347777 -0.344140 -0.338006 -0.329936 -0.329759 -0.320680 -0.317139 -0.312454 -0.309311 -0.306902 -0.299946 -0.295505 -0.289976 -0.285269 -0.281937 -0.279221 -0.274619 -0.273653 -0.271522 -0.268526 -0.262081 -0.261184 -0.233160 -0.209576 -0.155790 -0.045111 -0.039163 -0.009344 0.065098 0.070743 0.078759 0.081900 0.086853 0.088742 0.095422 0.101149 0.108057 0.109901 0.116492 0.120819 0.121251 0.126687 0.128324 0.133419 0.142386 0.146928 0.148756 0.151521 0.153297 0.155219 0.160104 0.165065 0.167363 0.172003 0.177346 0.178636 0.184489 0.185491 0.186973 0.189742 0.192946 0.195557 0.196758 0.200678 0.202678 0.209251 0.217579 0.219730 0.221912 0.228745 0.232567 0.236446 0.242235 0.247160 0.253337 0.256797 0.263683 0.274860 0.276073 0.277665 0.283419 0.287091 0.295430 0.299421 0.303285 0.305760 0.313993 0.320411 0.322122 0.326525 0.330749 0.335823 0.341740 0.346906 0.350780 0.352596 0.361009 0.361380 0.369492 0.375289 0.375648 0.387306 0.389251 0.396056 0.397149 0.404216 0.414202 0.415012 0.417966 0.423562 0.430239 0.440135 0.455292 0.459183 0.465008 0.474340 0.483273 0.488796 0.494996 0.500212 0.504744 0.510583 0.517877 0.518989 0.530983 0.539022 0.542979 0.558440 0.576215 0.580386 0.595530 0.618010 0.634956 0.640220 0.678706 0.685398 0.698259 0.707182 0.734921 0.740979 0.750654 0.798450 0.807841 0.820176 0.851632 0.859612 0.873992 0.885247 0.903879 0.909375 0.917862 0.927962 0.943862 0.946734 0.952063 0.968747 0.980574 0.991385 0.999006 1.002330 1.011428 1.019589 1.029879 1.056184 1.057714 1.073922 1.076370 1.082214 1.087245 1.089610 1.099791 1.109738 1.114179 1.114696 1.136662 1.149274 1.159387 1.171100 1.182605 1.190575 1.199786 1.203814 1.205790 1.222141 1.231224 1.278525 1.293300 1.332049 1.341207 1.365936 1.369960 1.388666 1.416882 1.450114 1.504251 1.550712 1.559313 5.882002 5.912481 5.917637 8.808614 22.309920 22.488106 22.501864 22.523053 22.556267 22.568891 22.578120 22.598932 22.618951 22.634453 22.649364 22.651399 22.669831 22.686999 22.688199 22.690406 22.696065 22.707590 22.784705 31.551947 217.709257 137.016910 22.049622 15.956718 15.955567 15.954834 15.954839 15.959175 15.958528 15.958466 15.954924 15.954398 15.956781 15.957598 15.957603 15.957839 15.958896 15.958186 15.958050 15.957759 15.957065 15.957726 21.398068 20.479174 20.497471 20.497442 1.703557 1.862519 2.151415 1.339161 1.531190 1.377034 1.627845 1.610746 1.463063 1.547972 1.602817 1.477805 1.532516 1.443270 1.430291 1.424790 1.374215 1.273186 1.176396 1.320513 1.346660 1.063437 1.033644 1.166880 1.007510 1.324304 1.039420 1.052438 0.981492 1.153972 1.073549 1.435755 1.122490 1.105488 1.098223 1.123611 1.080753 1.296623 1.331391 1.205535 1.342773 1.208494 1.284309 1.193956 1.236318 1.199446 1.159351 1.411637 1.182900 1.247378 1.199334 1.385676 1.209402 1.450540 1.081600 2.362330 1.477171 1.139125 1.621009 1.697150 1.376983 1.554076 2.617290 1.077068 0.982213 1.010744 1.112111 1.119395 1.417087 0.962872 1.042230 1.347609 1.191411 1.176938 1.142861 1.118685 1.237323 1.204346 1.139110 1.150410 1.242098 1.188606 1.245512 1.173262 0.982835 1.260978 1.246095 1.212897 1.088652 1.002376 1.084927 1.261126 1.129256 1.101099 1.218817 1.237967 1.194140 1.274124 1.196437 1.283892 1.303940 1.306089 1.295559 1.168523 1.255092 1.299526 1.223761 1.305424 1.305156 1.396946 1.478497 1.429031 1.424883 1.384703 1.342121 1.371267 1.325233 1.473499 1.393949 1.326848 1.346882 1.256950 1.528271 1.473806 1.310420 1.523760 1.606087 1.629439 1.683869 1.550378 1.891413 1.896761 1.801011 1.665355 1.731367 1.788091 2.253123 2.156178 1.965614 2.186362 2.129840 1.978832 1.932823 2.127600 2.078326 2.165242 1.810138 2.040484 2.149811 1.844689 2.067400 1.842989 2.260623 2.095411 2.284638 2.206852 1.910561 2.413557 1.884862 2.325566 1.806229 2.045396 1.860225 2.019897 2.048801 1.941211 3.378446 2.651976 1.899724 2.030377 2.200110 3.038013 1.998501 2.159135 2.401717 2.577849 2.751393 2.412511 2.318478 3.029318 2.771212 2.822412 2.946934 2.727887 2.840539 2.725974 2.898917 3.011087 2.982817 2.988776 3.037439 3.052052 2.933540 2.996665 2.637634 2.945648 3.056246 3.010030 2.865764 2.955863 2.775559 2.640916 2.701938 2.677959 2.745434 2.688656 2.888931 2.678751 2.668351 2.660157 2.617078 2.628068 2.661019 2.617773 2.693665 2.704234 2.695214 2.767462 2.769052 2.714043 2.766423 2.793100 2.729369 2.829580 2.722730 2.775581 2.827366 2.807780 2.944771 3.009435 3.880357 2.900585 16.519828 16.516210 16.580980 34.856041 57.406709 57.413245 57.413032 57.405422 57.411870 57.411384 57.411533 57.404443 57.406467 57.396478 57.387437 57.395482 57.383522 57.378442 57.384308 57.386033 57.388184 57.375100 57.383721 80.072871 561.912150 1.251054024408D+03 PT11041.300S 2017-10-21T02:30:03.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74381 1.22406 0.97423 1.01010 1.08522 0.92420 1.79986 1.78994 1.79932 0.22758 0.22787 0.22754 0.88654 0.76589 0.88055 0.89968 0.67205 0.88538 1.15952 0.83076 0.83618 0.79596 0.97815 1.06350 0.93416 0.16305 0.25511 0.10831 1.17435 0.81415 0.72944 0.65702 0.90122 0.88262 0.83944 0.14676 0.10038 0.11919 1.17430 0.81413 0.72558 0.61686 0.88330 0.86035 0.91502 0.15263 0.05232 0.21134 1.17435 0.81416 0.72957 0.64339 0.85625 0.84513 0.91981 0.09625 0.12594 0.15523 1.17428 0.81414 0.72429 0.61082 0.88285 0.87294 0.90603 0.12163 0.05714 0.16902 1.17429 0.81416 0.72430 0.62522 0.88082 0.89158 0.88981 0.12234 0.14971 0.15573 1.17428 0.81418 0.72291 0.62212 0.88047 0.87408 0.90914 0.12825 0.07713 0.19130 1.17436 0.81423 0.73475 0.61169 0.86167 0.92600 0.83336 0.13520 0.17341 0.04504 1.17429 0.81414 0.72593 0.61216 0.87429 0.89878 0.88566 0.06869 0.13970 0.14070 1.17428 0.81419 0.72429 0.61690 0.88586 0.87236 0.90585 0.10441 0.04836 0.17824 1.17423 0.81414 0.72010 0.69423 0.89650 0.89126 0.90058 0.15277 0.15360 0.19157 1.17428 0.81425 0.72367 0.60554 0.87977 0.86950 0.91194 0.11299 0.08507 0.19255 1.17423 0.81432 0.72818 0.66893 0.91096 0.93000 0.87972 0.20378 0.24038 0.15069 1.17438 0.81391 0.75756 0.37945 0.83477 0.91774 0.84136 0.00458 -0.20557 -0.04219 1.17422 0.81432 0.72535 0.68224 0.88959 0.91029 0.91989 0.16472 0.20454 0.22942 1.17436 0.81395 0.75349 0.53868 0.85225 0.91958 0.85811 0.22659 0.01770 0.24331 1.17436 0.81402 0.75270 0.53916 0.84217 0.93708 0.85054 0.15680 0.19900 0.14953 1.17434 0.81400 0.75313 0.50226 0.83874 0.95367 0.84190 0.07255 0.16442 0.07048 1.17435 0.81405 0.75197 0.50639 0.85864 0.90695 0.86692 0.20641 -0.06848 0.20430 1.17437 0.81397 0.75209 0.62646 0.87586 0.84644 0.87688 0.12797 -0.03961 0.12428 0.51678 0.28417 0.51589 0.28816 0.51557 0.29055 0.51430 0.28964 0.51669 0.28832 0.51453 0.28762 0.51656 0.30108 0.51275 0.28480 0.51608 0.28681 0.51435 0.28073 0.51451 0.29290 0.51550 0.29870 0.51538 0.29735 0.51490 0.28193 0.51072 0.26416 0.51508 0.27609 0.51450 0.27504 0.51612 0.31235 0.51359 0.28072 0.51325 0.28080 0.51484 0.28763 0.51539 0.29023 0.51692 0.27150 0.51001 0.25549 0.51441 0.27265 0.51496 0.26165 0.51574 0.27932 0.51549 0.26619 0.51843 0.23984 0.51910 0.23718 0.51460 0.22890 0.51510 0.23332 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Cl N 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 H H H H H H H H H H H -0.023802 -0.124705 -0.364581 -0.405820 -0.360081 -0.333142 -0.427945 -0.393868 -0.309719 -0.334346 -0.324744 -0.588983 -0.369559 -0.701194 0.524010 -0.714573 -0.398018 -0.415357 -0.185486 -0.221496 -0.178719 0.199048 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5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74383 1.22403 0.97450 1.01054 1.08627 0.92844 1.79640 1.79557 1.79564 0.22796 0.22800 0.22830 0.84073 0.83050 0.82817 0.84996 0.83327 0.84844 1.15939 0.83092 0.82619 0.76998 1.00130 1.09497 0.91280 0.17784 0.28440 0.06061 1.17436 0.81417 0.73058 0.64886 0.87607 0.88523 0.85916 0.13172 0.11361 0.13798 1.17431 0.81417 0.72481 0.62254 0.88223 0.85624 0.91329 0.15068 0.05032 0.21338 1.17436 0.81418 0.73043 0.64642 0.86054 0.84534 0.91537 0.09738 0.13409 0.15078 1.17430 0.81420 0.72387 0.61489 0.88220 0.86019 0.91317 0.13193 0.04313 0.18100 1.17431 0.81417 0.72535 0.62311 0.87199 0.89785 0.88294 0.09657 0.14574 0.14954 1.17431 0.81421 0.72330 0.62125 0.87606 0.86427 0.91174 0.12974 0.06120 0.19462 1.17436 0.81425 0.73416 0.61380 0.88150 0.92695 0.81248 0.14618 0.18012 0.03395 1.17431 0.81421 0.72591 0.61568 0.87731 0.89503 0.87925 0.08669 0.14919 0.13331 1.17432 0.81421 0.72480 0.61605 0.87467 0.86287 0.91029 0.13041 0.04880 0.18791 1.17426 0.81415 0.72036 0.70076 0.89402 0.89657 0.88408 0.16115 0.17099 0.15493 1.17431 0.81427 0.72428 0.60840 0.87691 0.85702 0.91539 0.11948 0.07188 0.19719 1.17426 0.81433 0.72709 0.67816 0.89888 0.92487 0.88019 0.18133 0.23747 0.15977 1.17443 0.81395 0.75745 0.39581 0.88265 0.88800 0.80126 -0.14328 -0.16847 0.07195 1.17427 0.81436 0.72501 0.68454 0.88208 0.90066 0.91557 0.16834 0.19827 0.23042 1.17439 0.81397 0.75239 0.56143 0.90302 0.89378 0.81356 0.22244 0.05846 0.19794 1.17440 0.81404 0.75259 0.55359 0.88812 0.90800 0.81335 0.08675 0.22857 0.19561 1.17438 0.81408 0.75302 0.51941 0.87319 0.92423 0.81893 -0.00509 0.18623 0.16021 1.17438 0.81409 0.75323 0.51751 0.91603 0.87824 0.82162 0.18865 -0.01996 0.17193 1.17451 0.81399 0.75019 0.64981 0.86508 0.86190 0.80271 0.02505 0.01291 0.15273 0.51363 0.28993 0.51749 0.28495 0.51298 0.29269 0.51442 0.29327 0.51377 0.28975 0.51704 0.28658 0.51366 0.31338 0.51163 0.27588 0.51437 0.29604 0.51307 0.29161 0.51334 0.29883 0.51352 0.30296 0.51273 0.30255 0.51822 0.27455 0.51112 0.25825 0.51383 0.28400 0.51392 0.30647 0.51334 0.30099 0.51352 0.28346 0.51226 0.28293 0.51405 0.28991 0.51402 0.29115 0.51252 0.28000 0.50901 0.26637 0.50957 0.28324 0.51082 0.28256 0.51087 0.27872 0.51129 0.27197 0.51509 0.24258 0.51558 0.24660 0.51188 0.23729 0.51203 0.23677 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Cl N 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 H H H H H H H H H H H -0.070548 -0.118406 -0.371727 -0.401969 -0.368881 -0.338891 -0.381575 -0.370682 -0.317751 -0.350901 -0.344321 -0.571258 -0.359141 -0.676355 0.526263 -0.693506 -0.391368 -0.415015 -0.218597 -0.215714 -0.108881 0.196446 0.197562 0.194335 0.192314 0.196476 0.196386 0.172962 0.212490 0.189593 0.195318 0.187835 0.183522 0.184720 0.207228 0.230632 0.202173 0.179609 0.185677 0.203020 0.204806 0.196041 0.194829 0.207485 0.224619 0.207191 0.206617 0.210417 0.216742 0.242337 0.237820 0.250829 0.251190 0.00000 -1.04473379e+00 -9.52922251e-01 -5.95605429e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6554 -2.4221 -1.5139 3.9000 -144.0099 -135.2597 -141.4592 -8.8627 -4.8280 -1.9204 -3.7670 4.9832 -1.2162 -8.8627 -4.8280 -1.9204 -43.9379 -91.1030 -108.8006 -14.5887 -84.5619 -48.5500 -24.9296 -32.8509 -35.0192 -8.8341 -7822.9806 -5541.0062 -1469.4419 -949.3092 -715.7532 -760.0885 -61.5758 -690.5627 -82.6803 -2271.9208 -1583.8288 -1171.3326 -96.7719 -246.3077 -265.1029 0 -1256.8160424 7.002E-9 6.257E-6 -2.800671,3.7049002,-0.9042292,-6.5892031,-3.5895014,-1.4277832 C01 [X(C19H32Cl1N1)] -1.0447338 -0.9529223 -0.5956054 @ -0.000007879 -0.000014682 -0.000007681 -0.000012022 -0.000015181 -0.000024294 0.000013187 0.000009945 0.000010576 0.000008498 -0.000003059 -0.000000248 -0.000016876 0.000015538 0.000012056 -0.000001900 -0.000002046 0.000005976 0.000012846 0.000005758 -0.000006448 -0.000005211 0.000003010 0.000001724 0.000000343 0.000000656 -0.000001871 -0.000009026 -0.000003069 -0.000002137 0.000010881 -0.000001269 0.000011299 -0.000001312 -0.000000676 -0.000001994 -0.000003369 0.000002726 0.000006482 -0.000004224 0.000001528 -0.000002957 0.000003995 -0.000003233 -0.000001555 0.000005881 0.000002197 0.000004258 -0.000001566 0.000013524 -0.000000831 0.000000791 -0.000000558 0.000007619 -0.000004311 -0.000014039 -0.000004999 -0.000007539 -0.000010205 -0.000010266 0.000018362 0.000006324 0.000015710 -0.000001283 0.000003703 -0.000003470 -0.000003784 0.000002488 -0.000006539 -0.000002713 0.000011288 0.000001926 -0.000002570 0.000001863 0.000003932 -0.000002127 -0.000003205 -0.000010913 0.000001581 -0.000000515 -0.000008133 0.000003688 0.000000028 0.000000081 0.000000603 0.000000844 -0.000005006 -0.000000791 0.000000719 0.000000760 -0.000003911 -0.000003527 -0.000010369 0.000002063 0.000002264 0.000003755 0.000001802 0.000004382 0.000001986 -0.000001944 0.000000755 -0.000002477 -0.000002457 -0.000001184 -0.000002961 0.000000180 0.000000343 -0.000002029 -0.000002943 -0.000001341 -0.000007143 -0.000003671 0.000003597 0.000004337 0.000000089 0.000001442 0.000000423 0.000001171 0.000002858 -0.000005305 -0.000002386 0.000003983 0.000002680 0.000003086 0.000000448 0.000007141 0.000003765 0.000002022 0.000007401 0.000000653 -0.000002456 -0.000007160 0.000001220 -0.000004689 0.000000232 -0.000001154 -0.000005304 -0.000003951 0.000003102 -0.000001789 0.000008315 0.000000458 0.000001791 0.000008076 0.000004209 -0.000000460 0.000010644 0.000004075 -0.000004076 0.000002525 -0.000002316 -0.000002958 -0.000004525 0.000001955 -0.000001799 0.000004419 0.000000799 -0.000004705 0.000000934 277.66299999999984 AuxInfo=1/0/N:16,14,13,9,11,8,6,10,4,7,12,17,18,19,20,3,5,15,21,1,2/E:(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,18.3,19.3/rA:53ClNCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s6;s2;s7;s8;s10;s11;s9;s12;s13;s15;s15;s17;s18;s1s19s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000194450 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C19H32ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.66299999999984 0 1 AuxInfo=1/0/N:16,14,13,9,11,8,6,10,4,7,12,17,18,19,20,3,5,15,21,1,2/E:(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,18.3,19.3/rA:53ClNCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s6;s2;s7;s8;s10;s11;s9;s12;s13;s15;s15;s17;s18;s1s19s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6191.inp" -scrdir="/scratch/" chk=000194450-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 000194450 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 35 14 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 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 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 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000372 0.000078 0.069969 0.023505 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.156016e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1774.0879775054 282 644 282 85 85 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 53 53 53 1.00e+00 60 F C19H32ClN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.66299999999984 AuxInfo=1/0/N:16,14,13,9,11,8,6,10,4,7,12,17,18,19,20,3,5,15,21,1,2/E:(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,18.3,19.3/rA:53ClNCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s6;s2;s7;s8;s10;s11;s9;s12;s13;s15;s15;s17;s18;s1s19s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2512914 0.1379623 0.1014347 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= 18915 NPrTT= 92342 LenC2= 16243 LenP2D= 49085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 8.43D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 272 272 272 273 273 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1256.31228009638 -1256.45364790372 -0.141367807346 -1256.79225433567 -0.338606431942 -1256.78523141367 0.007022921997 -1256.81462861044 -0.029397196767 -1256.81595511852 -0.001326508080 -1256.81600715962 -0.000052041103 -1256.81601631409 -0.000009154468 -1256.81602486685 -0.000008552759 -1256.81602943095 -0.000004564105 -1256.81602870528 0.000000725671 -1256.81602963074 -0.000000925456 -1256.81602964555 -0.000000014811 -1256.81602964566 -0.000000000117 -1256.81602964566 0.000000000004 -1256.81602965 15 1.251054237131e+03 -6.489134878133e+03 2.207176633851e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261088 IEndB= 261088 NGot= 402653184 MDV= 402488543 LenX= 402488543 LenY= 402408578 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652368 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= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 3.08D+02 9.29D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 6.17D+01 2.28D+00. 159 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 4.04D-01 9.72D-02. 158 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 3.40D-04 2.48D-03. 68 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 2.53D-08 1.18D-05. 4 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.31D-12 1.28D-07. 1 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 9.22D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 708 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.576 8.050 225.925 22.553 11.408 175.870 398.675 -3.751 372.877 58.246 30.641 302.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8301.500S 2017-10-21T03:05:03.000+02:00 -100.69557 -13.98114 -9.96126 -9.91760 -9.91612 -9.91589 -9.91540 -9.91488 -9.91362 -9.91157 -9.91055 -9.89806 -9.89027 -9.88692 -9.88662 -9.88653 -9.88522 -9.88376 -9.88058 -9.88014 -9.87822 -9.17460 -7.00027 -6.98666 -6.98638 -0.82985 -0.80328 -0.75987 -0.72429 -0.71826 -0.69760 -0.68471 -0.68405 -0.66739 -0.64767 -0.62367 -0.59380 -0.56942 -0.55833 -0.54911 -0.53416 -0.52039 -0.51479 -0.50940 -0.48869 -0.45327 -0.43352 -0.42815 -0.42097 -0.41554 -0.41061 -0.40201 -0.39123 -0.38815 -0.38227 -0.37811 -0.37468 -0.37293 -0.37177 -0.34842 -0.34778 -0.34414 -0.33800 -0.32993 -0.32976 -0.32068 -0.31714 -0.31245 -0.30931 -0.30690 -0.29995 -0.29550 -0.28997 -0.28527 -0.28193 -0.27922 -0.27462 -0.27365 -0.27152 -0.26853 -0.26208 -0.26118 -0.23316 -0.20958 -0.15579 -0.04511 -0.03915 -0.00933 0.06510 0.07075 0.07875 0.08189 0.08685 0.08874 0.09542 0.10114 0.10806 0.10990 0.11650 0.12082 0.12124 0.12669 0.12833 0.13342 0.14238 0.14693 0.14875 0.15153 0.15330 0.15521 0.16011 0.16507 0.16736 0.17201 0.17734 0.17863 0.18449 0.18549 0.18698 0.18974 0.19295 0.19556 0.19676 0.20068 0.20268 0.20925 0.21758 0.21974 0.22192 0.22875 0.23256 0.23645 0.24224 0.24716 0.25335 0.25679 0.26368 0.27485 0.27612 0.27767 0.28348 0.28712 0.29543 0.29944 0.30329 0.30576 0.31397 0.32040 0.32212 0.32654 0.33076 0.33584 0.34174 0.34690 0.35077 0.35259 0.36103 0.36137 0.36952 0.37529 0.37563 0.38731 0.38928 0.39611 0.39715 0.40423 0.41423 0.41506 0.41798 0.42357 0.43024 0.44012 0.45528 0.45917 0.46499 0.47433 0.48326 0.48877 0.49501 0.50022 0.50474 0.51061 0.51786 0.51898 0.53097 0.53903 0.54300 0.55843 0.57622 0.58036 0.59554 0.61800 0.63497 0.64023 0.67871 0.68542 0.69828 0.70719 0.73493 0.74098 0.75063 0.79849 0.80785 0.82014 0.85162 0.85963 0.87401 0.88524 0.90386 0.90938 0.91787 0.92797 0.94387 0.94671 0.95206 0.96875 0.98057 0.99138 0.99904 1.00233 1.01143 1.01957 1.02989 1.05621 1.05773 1.07393 1.07637 1.08221 1.08724 1.08960 1.09980 1.10975 1.11418 1.11470 1.13666 1.14929 1.15940 1.17111 1.18263 1.19059 1.19980 1.20382 1.20580 1.22216 1.23123 1.27854 1.29331 1.33206 1.34122 1.36594 1.36996 1.38866 1.41688 1.45010 1.50426 1.55072 1.55932 5.88204 5.91255 5.91767 8.80866 22.30993 22.48810 22.50187 22.52306 22.55627 22.56889 22.57812 22.59893 22.61895 22.63445 22.64936 22.65141 22.66983 22.68700 22.68821 22.69041 22.69607 22.70758 22.78472 31.55195 217.70928 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Cl N 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 H H H H H H H H H H H -0.070564 -0.118273 -0.371823 -0.401913 -0.368856 -0.338975 -0.381365 -0.370826 -0.317965 -0.351080 -0.344404 -0.571101 -0.359211 -0.676323 0.526148 -0.693502 -0.391224 -0.415039 -0.218639 -0.215737 -0.108857 0.196483 0.197540 0.194330 0.192314 0.196464 0.196368 0.172984 0.212530 0.189527 0.195309 0.187888 0.183562 0.184735 0.207277 0.230641 0.202185 0.179651 0.185728 0.202999 0.204783 0.196076 0.194865 0.207493 0.224617 0.207198 0.206625 0.210436 0.216739 0.242296 0.237827 0.250859 0.251198 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 Cl N C C C C C C C C C C C C C C C C C C C -0.070564 -0.118273 0.022200 -0.015268 0.023976 0.046539 0.003472 0.000624 0.074047 0.081746 0.020975 -0.163319 0.031730 -0.037015 0.526148 -0.059702 -0.148928 -0.177213 0.032221 0.035461 -0.108857 0.00000 -1.43470546e+00 -3.58572991e-01 -4.08521058e-01 2.64575741e+02 8.04972188e+00 2.25925329e+02 2.25529080e+01 1.14076914e+01 1.75870119e+02 -15.3120 -6.8046 -0.0020 -0.0019 0.0009 1.7522 7.1052 13.9155 23.1087 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.6905 13.6124 22.7684 27.4129 30.4818 32.1827 48.4154 62.9396 66.2253 92.0553 106.5055 108.7290 128.7276 135.2072 142.4878 196.9936 212.5426 223.7607 225.8299 236.7465 242.0649 256.7398 287.8104 310.9926 321.2692 356.1910 366.6325 398.0203 402.8973 408.3302 421.8343 452.9635 498.9370 528.0100 537.8744 627.3084 638.1421 691.2772 716.1964 723.9931 739.4113 752.0864 786.1285 799.0797 799.8262 826.9865 829.0757 835.7238 854.3765 868.4320 885.8831 894.6933 935.3414 947.5443 954.2671 965.3773 994.8569 999.3430 1004.5824 1021.6026 1038.3749 1048.9890 1057.2002 1062.3950 1071.4695 1078.0361 1082.8001 1087.9700 1096.7797 1100.5334 1109.2889 1121.3014 1130.3970 1173.4728 1182.2819 1195.1629 1197.6852 1215.8771 1228.1544 1233.1112 1250.2683 1260.3183 1266.4797 1274.8437 1279.1300 1281.5543 1287.6607 1288.0958 1294.1959 1296.8014 1297.8193 1320.7915 1331.7284 1349.1314 1351.3772 1353.8551 1359.7108 1365.6532 1375.2909 1376.5772 1387.2437 1387.5438 1394.7348 1454.9966 1456.9894 1461.2865 1461.7703 1464.3764 1468.1919 1472.1343 1473.3850 1474.6976 1476.5472 1477.6416 1479.8800 1481.8606 1485.7501 1487.6561 1489.9035 1587.0413 1600.0020 2845.7831 2853.2747 2865.5419 2943.5957 2948.8749 2955.1828 2964.6681 2965.5054 2967.6965 2969.4616 2970.4257 2979.1175 2982.1892 2983.0795 2999.8892 3006.2582 3008.7731 3020.1708 3020.9937 3025.6434 3028.6388 3033.8800 3042.7783 3055.8861 3065.7998 3071.0997 3076.2106 3089.2810 3126.3219 3128.6284 3164.3526 3168.8085 3.0979 3.9226 4.2958 4.2080 2.8122 2.5402 3.1617 3.2304 3.8173 1.8718 1.8160 2.9777 1.9182 2.5315 3.4104 1.4523 2.4475 2.7484 1.2846 4.3241 3.3709 2.8263 2.0019 2.4869 3.0274 2.7116 3.4568 2.5420 4.9857 2.9064 2.7256 2.5694 3.0623 2.5636 2.7199 6.8967 5.3096 1.9923 3.5569 1.0725 1.1307 1.2215 1.2407 1.5041 2.0273 1.8044 1.2830 1.4309 1.9078 1.5683 1.5751 1.7262 1.7684 1.4575 1.6098 1.3680 1.3280 4.3609 3.6942 3.0723 2.4119 2.3056 1.8578 2.7788 2.6947 2.0638 2.1445 2.0506 1.9831 2.1167 1.5110 2.3098 1.2463 1.9937 1.1350 1.5639 1.8928 2.4513 1.3907 1.3886 1.3733 1.3055 1.3179 1.1228 1.1667 1.0906 1.2127 1.1280 1.2277 1.2468 1.2714 1.3952 1.4102 1.5700 1.6452 1.5855 1.3308 1.3194 1.4550 5.2380 1.2375 1.2170 2.6570 1.0772 1.0852 1.0579 1.0697 1.0781 1.1069 1.0865 1.0844 1.0935 1.0498 2.0182 1.0912 1.0866 1.0933 1.0957 1.0776 7.3181 6.3459 1.0720 1.0715 1.0706 1.0587 1.0613 1.0613 1.0599 1.0599 1.0580 1.0602 1.0375 1.0625 1.0964 1.0362 1.0944 1.0986 1.0945 1.0937 1.0992 1.0953 1.0929 1.0908 1.1020 1.1023 1.1006 1.0993 1.0983 1.1004 1.0896 1.0896 1.0951 1.0958 0.0003 0.0004 0.0013 0.0019 0.0015 0.0016 0.0044 0.0075 0.0099 0.0093 0.0121 0.0207 0.0187 0.0273 0.0408 0.0332 0.0651 0.0811 0.0386 0.1428 0.1164 0.1098 0.0977 0.1417 0.1841 0.2027 0.2738 0.2373 0.4768 0.2855 0.2858 0.3106 0.4492 0.4211 0.4636 1.5990 1.2739 0.5609 1.0750 0.3312 0.3642 0.4071 0.4517 0.5659 0.7641 0.7271 0.5196 0.5888 0.8205 0.6969 0.7283 0.8141 0.9116 0.7710 0.8637 0.7511 0.7744 2.5660 2.1966 1.8892 1.5322 1.4948 1.2234 1.8479 1.8227 1.4131 1.4814 1.4301 1.4055 1.5105 1.0955 1.7111 0.9383 1.6176 0.9347 1.3161 1.5997 2.1352 1.2359 1.2440 1.2648 1.2217 1.2455 1.0752 1.1247 1.0553 1.1847 1.1027 1.2116 1.2354 1.2617 1.4340 1.4736 1.6837 1.7702 1.7122 1.4496 1.4498 1.6214 5.8481 1.4031 1.3805 3.0453 1.3436 1.3572 1.3309 1.3467 1.3621 1.4058 1.3874 1.3870 1.4011 1.3484 2.5963 1.4080 1.4059 1.4220 1.4287 1.4094 10.8599 9.5717 5.1149 5.1395 5.1797 5.4046 5.4374 5.4608 5.4886 5.4916 5.4901 5.5082 5.3938 5.5561 5.7448 5.4326 5.8028 5.8500 5.8378 5.8778 5.9106 5.9076 5.9064 5.9152 6.0112 6.0651 6.0947 6.1089 6.1237 6.1873 6.2744 6.2839 6.4606 6.4828 0.0382 0.0494 0.0203 0.0229 0.0419 0.0260 0.0307 0.0131 0.3119 0.1513 0.0860 0.0612 0.2227 0.0633 0.0919 0.4690 0.7477 0.5134 0.0837 0.1554 0.0728 0.1481 2.8956 0.4360 1.1428 0.3661 6.2424 2.2148 6.8138 0.0405 0.4669 1.6376 14.6244 9.0762 9.0350 0.0289 19.6725 7.6430 4.1205 11.7684 0.9154 5.6793 2.2403 12.5610 14.1425 32.0383 3.1941 6.4186 0.9164 9.4292 2.4812 6.8862 1.1974 0.2530 1.0929 0.1607 4.5669 33.4112 3.1212 4.0599 2.9249 16.3138 1.0957 11.9705 32.4633 5.4290 3.8704 14.8177 16.1915 17.1679 5.0015 5.4649 13.2656 17.6140 1.9546 5.4638 21.1841 1.4109 15.1844 13.0270 4.9677 3.8809 6.1875 1.8508 2.2188 0.8685 4.4807 3.8513 9.1039 7.5216 4.0353 2.3001 1.4552 1.2713 0.5522 2.0135 6.5214 5.2745 0.7451 0.0400 19.2355 9.8751 4.8353 2.2538 2.3035 4.7644 0.9258 0.1365 4.9189 2.8284 8.1345 2.1064 10.2774 87.2773 12.9521 1.6815 15.0281 33.5950 9.8816 1.3907 4.0094 50.9876 28.9934 300.2457 15.2979 1.8063 39.8958 28.6782 20.7006 176.9130 8.6468 24.3083 60.5232 1.6203 36.2402 7.1442 7.0959 15.7038 25.4162 6.5192 4.9380 29.0191 22.7335 155.3309 70.1056 99.3275 58.3899 62.0449 44.4992 11.5833 12.3674 8.0907 2.1140 17 7 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 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.09 -0.07 -0.01 0.00 -0.02 0.04 -0.01 -0.08 0.02 0.00 -0.10 -0.01 -0.03 0.04 0.06 -0.03 0.02 0.00 -0.09 0.04 0.02 0.00 -0.03 -0.06 0.06 -0.03 -0.01 -0.04 0.03 0.06 -0.04 0.11 -0.01 -0.09 0.02 0.02 -0.01 0.04 -0.10 0.09 0.03 -0.01 -0.04 0.00 0.06 -0.04 0.20 -0.03 -0.02 -0.04 0.01 -0.02 0.01 -0.03 0.02 -0.06 0.01 0.02 -0.01 -0.01 0.04 -0.04 0.03 0.00 -0.13 0.09 -0.03 -0.06 0.08 -0.01 -0.18 -0.08 0.04 -0.12 -0.01 -0.05 0.05 -0.02 0.00 0.08 0.17 -0.09 0.05 0.01 0.00 0.13 0.00 -0.13 -0.01 0.00 -0.12 0.10 -0.10 0.07 -0.06 0.09 -0.03 -0.15 -0.07 0.07 -0.03 -0.06 0.08 -0.07 -0.02 0.00 -0.01 0.00 0.00 0.08 -0.01 0.00 0.24 0.19 -0.12 0.14 0.00 -0.12 0.06 -0.01 -0.12 -0.03 -0.11 0.08 0.00 0.10 -0.05 -0.10 -0.10 0.07 0.08 -0.09 0.08 0.03 -0.13 0.13 0.02 -0.01 0.01 0.34 0.20 -0.14 0.24 0.03 -0.02 0.13 -0.05 -0.04 -0.05 0.02 -0.03 0.04 -0.05 0.03 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