Gaussian 09 GINC-KIMIK2073 CBGUSER 000135770 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 404.71640319999966 0 1 AuxInfo=1/0/N:30,15,13,14,19,20,22,23,10,11,26,27,16,17,24,12,8,9,21,28,29,25,18,1,2,7,6,5,3,4/E:(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,19.3,20.3,21.3,22.3,23.3,29.1/rA:57ClFO1ONNNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9;s6s10s11;s8;s9;s13s14;s5;s16;s3s6;s17;s17;s18;s19;s20;s2s22s23;s4s21;s21;s25;s1s26;s7s27s28;s4;s8;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s6;s19;s20;s22;s23;s26;s27;s30;s30;s30;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15126.inp" -scrdir="/scratch/" chk=000135770.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000135770 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 35 19 16 16 14 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 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 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 0 2 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 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 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 R54 R55 R56 R57 R58 R59 R60 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 25 26 26 27 27 28 30 30 30 28 24 18 25 30 8 9 16 12 18 46 29 56 57 10 13 31 11 14 32 12 33 34 12 35 36 37 15 38 39 15 40 41 42 43 17 44 45 19 20 21 22 47 23 48 25 26 24 49 24 50 27 28 51 29 52 29 53 54 55 1.7274 1.3393 1.2281 1.3628 1.426 1.4702 1.4702 1.4593 1.4457 1.3857 1.0143 1.4132 1.0114 1.0113 1.5411 1.5414 1.0926 1.5413 1.5415 1.0985 1.5312 1.0978 1.0961 1.5319 1.0985 1.0978 1.0924 1.5279 1.0991 1.0967 1.5278 1.0965 1.099 1.0928 1.0971 1.5057 1.0985 1.0971 1.3876 1.3878 1.4857 1.3949 1.0864 1.3949 1.0842 1.3802 1.381 1.3949 1.086 1.395 1.0859 1.3946 1.395 1.0861 1.395 1.0877 1.395 1.0946 1.0945 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 25 8 8 9 12 12 18 29 29 56 5 5 5 10 10 13 5 5 5 11 11 14 8 8 8 12 12 33 9 9 9 12 12 35 6 6 6 10 10 11 8 8 8 15 15 38 9 9 9 15 15 40 13 13 13 14 14 42 5 5 5 17 17 44 16 16 19 3 3 6 17 17 22 17 17 23 18 18 25 19 19 24 20 20 24 2 2 22 4 4 21 21 21 28 25 25 29 1 1 26 7 7 27 4 4 4 53 53 54 4 5 5 5 6 6 6 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 15 15 15 16 16 16 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 30 30 30 30 30 30 30 9 16 16 18 46 46 56 57 57 10 13 31 13 31 31 11 14 32 14 32 32 12 33 34 33 34 34 12 35 36 35 36 36 10 11 37 11 37 37 15 38 39 38 39 39 15 40 41 40 41 41 14 42 43 42 43 43 17 44 45 44 45 45 19 20 20 6 21 21 22 47 47 23 48 48 25 26 26 24 49 49 24 50 50 22 23 23 21 27 27 28 51 51 29 52 52 26 29 29 27 28 28 53 54 55 54 55 55 117.0062 110.1145 113.2968 113.2953 122.3937 116.9679 120.6313 119.7156 120.208 120.0762 112.7631 107.9453 111.9451 113.4847 107.6567 102.6504 112.7506 107.9469 109.0975 113.4994 107.3973 105.8606 114.3908 109.6227 109.5219 109.3771 108.4185 105.0913 114.3684 108.3725 109.8978 109.2936 109.3497 105.1474 110.4703 110.7701 105.9815 112.3878 108.6116 108.3677 114.552 108.1993 110.3726 107.7952 109.4664 106.0716 114.5487 110.3307 108.1134 109.5779 107.8286 106.0549 112.5638 110.2574 109.3233 110.261 109.3286 104.8104 111.8702 109.5273 112.8202 108.0696 109.1514 105.0837 119.4906 119.4717 121.0376 124.9151 119.2449 115.8302 119.4814 121.1386 119.3799 119.4854 121.9622 118.5256 119.8073 118.0869 122.1057 120.0026 120.0211 119.9763 119.9933 120.0428 119.9626 119.987 120.0133 119.9997 121.9002 119.1395 118.9603 118.9319 122.4263 118.6005 120.0051 119.6236 120.3712 118.5208 121.481 119.9982 118.6904 121.3108 119.9988 110.3514 110.9394 108.2394 109.9998 108.6273 108.6166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 30 30 25 25 25 9 9 9 16 16 16 8 8 8 16 16 16 8 8 8 9 9 9 18 18 18 46 46 46 12 12 46 46 56 56 57 57 5 5 5 13 13 13 31 31 31 5 5 5 10 10 10 31 31 31 5 5 5 14 14 14 32 32 32 5 5 5 11 11 11 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 8 8 8 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 5 5 44 44 45 45 16 16 20 20 16 16 19 19 3 3 6 6 17 17 47 47 17 17 48 48 18 18 26 26 18 18 25 25 19 19 49 49 20 20 50 50 4 4 21 21 21 21 51 51 25 25 52 52 1 1 26 26 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 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 25 25 30 30 30 8 8 8 8 8 8 9 9 9 9 9 9 16 16 16 16 16 16 12 12 12 12 12 12 18 18 18 18 29 29 29 29 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 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 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 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 21 27 53 54 55 10 13 31 10 13 31 11 14 32 11 14 32 17 44 45 17 44 45 10 11 37 10 11 37 3 21 3 21 27 28 27 28 12 33 34 12 33 34 12 33 34 15 38 39 15 38 39 15 38 39 12 35 36 12 35 36 12 35 36 15 40 41 15 40 41 15 40 41 6 11 37 6 11 37 6 11 37 6 10 37 6 10 37 6 10 37 14 42 43 14 42 43 14 42 43 13 42 43 13 42 43 13 42 43 19 20 19 20 19 20 22 47 22 47 23 48 23 48 25 26 25 26 24 49 24 49 24 50 24 50 4 27 4 27 28 51 28 51 2 23 2 23 2 22 2 22 29 52 29 52 1 29 1 29 7 28 7 28 7 27 7 27 90.0073 -89.9091 64.1675 -58.0083 -177.0858 58.8314 -67.3369 -179.5884 -69.2109 164.6207 52.3693 -58.8428 67.3368 -178.0715 69.2004 -164.6201 -50.0283 -59.9986 -179.7991 63.5349 173.6269 53.8264 -62.8396 87.3635 -147.4401 -30.1055 -93.5961 31.6003 148.9348 -0.0043 -178.8481 -179.0103 2.1459 -179.9392 0.1051 -0.1008 179.9435 -50.4633 -173.722 71.4637 72.6726 -50.5861 -165.4004 -174.442 62.2993 -52.515 52.7495 -67.5073 176.8377 -72.994 166.7492 51.0942 171.128 50.8711 -64.7838 50.4781 -71.706 173.8986 -72.6614 165.1545 50.7591 170.6889 48.5047 -65.8906 -52.7473 -176.9484 67.4882 72.9914 -51.2096 -166.7731 -169.4618 66.3371 -49.2263 164.5235 40.25 -79.6394 -72.0855 163.641 43.7516 41.9948 -82.2787 157.8319 -164.3657 -40.2581 79.7727 -42.6857 81.4219 -158.5473 71.9194 -163.9731 -43.9422 -39.749 83.8296 -161.4523 80.7319 -155.6895 -40.9714 -164.3181 -40.7395 73.9787 39.7465 -83.83 161.4468 164.3467 40.7702 -73.953 -80.647 155.7765 41.0533 -89.9933 89.9986 30.6588 -149.3493 144.4293 -35.5788 -179.9988 0.1329 0.0095 -179.8589 -179.9885 1.9223 0.0033 -178.086 31.1554 -148.9154 -149.9311 29.9981 -0.0185 -179.9691 179.8522 -0.0984 -0.007 -179.5902 178.1479 -1.4352 0.0133 179.9298 -179.9129 0.0036 -179.9332 2.4399 -0.0057 -177.6326 179.9703 0.0148 -0.0791 179.9654 -179.9575 -0.002 -0.374 179.5815 179.9288 -0.1178 0.01 179.9634 179.8821 -0.0057 -2.3993 177.7129 -179.9776 -0.0213 0.0694 -179.9743 0.0898 -179.8653 179.9742 0.0191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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 57 57 57 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= 28441 NPrTT= 143555 LenC2= 22231 LenP2D= 66861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 2.58D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00245 0.00452 0.00494 0.00612 0.00694 0.00770 0.00868 0.01023 0.01162 0.01287 0.01485 0.01513 0.01576 0.01668 0.01905 0.01958 0.02011 0.02124 0.02142 0.02156 0.02157 0.02159 0.02163 0.02168 0.02179 0.02194 0.02205 0.02219 0.02241 0.02274 0.02364 0.02486 0.02667 0.02943 0.03650 0.03898 0.03953 0.04253 0.04295 0.04518 0.04691 0.04790 0.04897 0.04977 0.05029 0.05166 0.05238 0.05437 0.05457 0.05902 0.05969 0.06543 0.06643 0.06682 0.07369 0.07487 0.08271 0.08427 0.08476 0.08499 0.08515 0.08765 0.09630 0.09790 0.10034 0.10081 0.10756 0.12150 0.13198 0.13452 0.14586 0.15453 0.15602 0.15807 0.15891 0.15969 0.15986 0.15997 0.16005 0.16014 0.16029 0.16056 0.16388 0.16567 0.18086 0.19480 0.19699 0.20821 0.21999 0.22395 0.22647 0.23288 0.23710 0.23969 0.24174 0.24628 0.24836 0.24982 0.24992 0.25099 0.25222 0.26086 0.26230 0.26829 0.27178 0.27361 0.28396 0.28571 0.28943 0.29540 0.30211 0.30938 0.32646 0.33140 0.33685 0.33788 0.33809 0.33857 0.33884 0.33905 0.33912 0.33970 0.33999 0.34022 0.34043 0.34077 0.34176 0.34210 0.34371 0.34516 0.34575 0.34809 0.35021 0.35125 0.35238 0.35280 0.35330 0.35461 0.35586 0.37056 0.37954 0.38610 0.39395 0.41727 0.42393 0.42426 0.43203 0.43424 0.43938 0.45326 0.45723 0.45758 0.46073 0.46359 0.46629 0.47092 0.47286 0.48384 0.49675 0.50030 0.52421 0.55260 0.78713 0.88492 RFO step: Lambda=-3.50688425D-09. 1 2 3 0.00310382 0.00000415 0.00000000 0.00000178 0.00000004 0.00000004 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 R54 R55 R56 R57 R58 R59 R60 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 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 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 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 3.46979 2.66875 2.41028 2.63787 2.77984 2.82282 2.81762 2.79262 2.79025 2.62912 1.93249 2.61754 1.92242 1.91851 2.95577 2.93163 2.09180 2.95272 2.93208 2.09519 2.93599 2.09093 2.09970 2.93600 2.09966 2.09129 2.08133 2.93061 2.09241 2.09244 2.93152 2.09281 2.09226 2.08700 2.09176 2.88936 2.09687 2.11272 2.67984 2.67716 2.84079 2.66713 2.06943 2.67182 2.07283 2.70941 2.69678 2.65710 2.06754 2.65402 2.06714 2.67326 2.63336 2.06858 2.67781 2.06854 2.69651 2.09261 2.08091 2.08077 2.12903 1.92028 2.01162 2.01235 2.14649 2.06603 2.07006 2.09279 2.10730 2.08262 1.94796 1.88559 1.87185 2.00448 1.87434 1.87392 1.94838 1.88913 1.87238 2.00522 1.87193 1.87084 1.98526 1.92089 1.88803 1.91100 1.89630 1.85774 1.97909 1.88476 1.92643 1.89678 1.91043 1.86232 1.93156 1.93284 1.81582 1.94662 1.92015 1.91254 1.98530 1.86286 1.91544 1.90186 1.92231 1.87176 1.98876 1.91410 1.86258 1.92244 1.89908 1.87240 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0.00013 0.00011 0.00009 0.00010 0.00007 0.00010 0.00010 0.00008 0.00009 0.00009 0.00007 0.00012 0.00008 0.00015 0.00010 0.00006 0.00014 0.00011 0.00006 0.00014 0.00003 0.00001 0.00004 0.00005 0.00003 0.00006 0.00005 0.00002 0.00005 -0.00002 -0.00002 -0.00009 -0.00006 -0.00006 -0.00013 -0.00008 -0.00008 -0.00015 -0.00014 -0.00006 -0.00010 -0.00015 -0.00007 -0.00011 -0.00013 -0.00005 -0.00010 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 0.00002 0.00003 0.00002 0.00003 0.00005 0.00004 0.00002 0.00004 0.00002 -0.00016 -0.00016 -0.00019 -0.00020 -0.00017 -0.00017 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00012 0.00000 0.00001 0.00013 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00010 0.00015 -0.00003 0.00002 -0.00016 -0.00014 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00005 0.00009 0.00001 0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00004 -0.00006 0.00001 0.00003 0.00000 0.00002 3.46978 2.66875 2.41028 2.63786 2.77985 2.82283 2.81764 2.79263 2.79024 2.62912 1.93248 2.61755 1.92242 1.91851 2.95576 2.93163 2.09180 2.95272 2.93208 2.09519 2.93607 2.09093 2.09969 2.93594 2.09968 2.09130 2.08133 2.93061 2.09242 2.09244 2.93153 2.09281 2.09226 2.08701 2.09176 2.88935 2.09688 2.11272 2.67983 2.67716 2.84079 2.66714 2.06943 2.67181 2.07283 2.70941 2.69676 2.65710 2.06755 2.65403 2.06714 2.67325 2.63338 2.06858 2.67783 2.06854 2.69650 2.09261 2.08091 2.08078 2.12897 1.92026 2.01159 2.01227 2.14653 2.06602 2.07006 2.09280 2.10729 2.08262 1.94796 1.88559 1.87185 2.00446 1.87435 1.87393 1.94839 1.88913 1.87237 2.00523 1.87192 1.87084 1.98529 1.92087 1.88807 1.91096 1.89628 1.85775 1.97905 1.88473 1.92641 1.89684 1.91049 1.86228 1.93166 1.93279 1.81575 1.94661 1.92006 1.91266 1.98527 1.86288 1.91544 1.90187 1.92231 1.87177 1.98879 1.91410 1.86257 1.92244 1.89908 1.87238 1.95276 1.92488 1.90724 1.92669 1.90558 1.84332 1.96601 1.86199 1.98993 1.90070 1.89091 1.84887 2.10293 2.10445 2.07512 2.12285 2.15688 2.00265 2.11207 2.06243 2.10861 2.11433 2.08904 2.07982 2.19046 2.04330 2.04134 2.06259 2.12653 2.09407 2.05955 2.12747 2.09614 2.07028 2.07023 2.14266 2.22507 1.95692 2.10103 2.12577 2.08055 2.07487 2.13711 2.04801 2.09780 2.08689 2.06777 2.12820 2.12958 2.12105 2.03250 1.93549 1.92914 1.82379 1.91221 1.91697 1.94506 0.34181 -2.77996 0.72277 -1.40153 2.78720 1.05066 -1.16904 3.09905 -1.26075 2.80274 0.78764 -1.06175 1.16189 -3.10775 1.24930 -2.81023 -0.79670 -1.24184 2.95677 0.92228 2.77387 0.68929 -1.34519 2.09371 -2.02140 0.03208 -1.08501 1.08306 3.13654 0.07798 -3.02199 -3.02640 0.15681 3.13563 0.00612 -0.03921 3.11446 -0.91660 -3.06819 1.19191 1.23708 -0.91452 -2.93760 -2.96348 1.16811 -0.85497 0.95371 -1.14430 3.11601 -1.23289 2.95229 0.92941 2.96744 0.86944 -1.15345 0.93507 -1.16784 3.08574 -1.22436 2.95592 0.92631 2.98134 0.87844 -1.15117 -0.94035 -3.10435 1.15608 1.25021 -0.91379 -2.93654 -2.95489 1.16430 -0.85846 2.92678 0.76663 -1.35952 -1.19942 2.92362 0.79746 0.82287 -1.33728 2.81976 -2.93304 -0.77353 1.35690 -0.83701 1.32250 -2.83025 1.19075 -2.93293 -0.80250 -0.75245 1.39929 -2.86495 1.32342 -2.80803 -0.78908 -2.91102 -0.75929 1.25966 0.74539 -1.40533 2.85885 2.90489 0.75417 -1.26483 -1.33039 2.80208 0.78307 -0.62462 2.55697 1.43735 -1.66425 -2.84249 0.33910 -3.09543 0.05878 0.00683 -3.12214 3.09207 -0.04990 -0.01016 3.13105 0.71616 -2.28442 -2.46797 0.81464 0.00050 -3.14144 3.12914 -0.01280 0.00598 3.14029 -3.13523 -0.00093 0.18740 -2.97549 -3.09507 0.02524 2.99456 -0.07839 -0.01832 -3.09126 -3.14124 -0.00489 0.00069 3.13704 3.13804 0.00169 0.00360 -3.13275 3.11556 -0.00133 -0.00779 -3.12469 -3.12033 -0.00674 -0.04717 3.06642 3.13616 -0.01694 -0.03082 3.09927 -0.01493 3.13810 -3.12881 0.02422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.017109 0.003104 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.698507e-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 R54 R55 R56 R57 R58 R59 R60 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 25 26 26 27 27 28 30 30 30 28 24 18 25 30 8 9 16 12 18 46 29 56 57 10 13 31 11 14 32 12 33 34 12 35 36 37 15 38 39 15 40 41 42 43 17 44 45 19 20 21 22 47 23 48 25 26 24 49 24 50 27 28 51 29 52 29 53 54 55 1.8361 1.4122 1.2755 1.3959 1.471 1.4938 1.491 1.4778 1.4765 1.3913 1.0226 1.3851 1.0173 1.0152 1.5641 1.5514 1.1069 1.5625 1.5516 1.1087 1.5537 1.1065 1.1111 1.5537 1.1111 1.1067 1.1014 1.5508 1.1073 1.1073 1.5513 1.1075 1.1072 1.1044 1.1069 1.529 1.1096 1.118 1.4181 1.4167 1.5033 1.4114 1.0951 1.4139 1.0969 1.4338 1.4271 1.4061 1.0941 1.4044 1.0939 1.4146 1.3935 1.0946 1.417 1.0946 1.4269 1.1074 1.1012 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 25 8 8 9 12 12 18 29 29 56 5 5 5 10 10 13 5 5 5 11 11 14 8 8 8 12 12 33 9 9 9 12 12 35 6 6 6 10 10 11 8 8 8 15 15 38 9 9 9 15 15 40 13 13 13 14 14 42 5 5 5 17 17 44 16 16 19 3 3 6 17 17 22 17 17 23 18 18 25 19 19 24 20 20 24 2 2 22 4 4 21 21 21 28 25 25 29 1 1 26 7 7 27 4 4 4 53 53 54 4 5 5 5 6 6 6 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 15 15 15 16 16 16 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 30 30 30 30 30 30 30 9 16 16 18 46 46 56 57 57 10 13 31 13 31 31 11 14 32 14 32 32 12 33 34 33 34 34 12 35 36 35 36 36 10 11 37 11 37 37 15 38 39 38 39 39 15 40 41 40 41 41 14 42 43 42 43 43 17 44 45 44 45 45 19 20 20 6 21 21 22 47 47 23 48 48 25 26 26 24 49 49 24 50 50 22 23 23 21 27 27 28 51 51 29 52 52 26 29 29 27 28 28 53 54 55 54 55 55 121.9844 110.0239 115.2576 115.2992 122.9847 118.3746 118.6056 119.9082 120.7397 119.3253 111.6097 108.0364 107.2492 114.8481 107.3917 107.368 111.634 108.2392 107.2795 114.8907 107.2536 107.1914 113.7472 110.0586 108.176 109.4925 108.6499 106.4405 113.3933 107.9886 110.3762 108.6773 109.4598 106.703 110.6703 110.7434 104.0387 111.5333 110.0164 109.5807 113.7495 106.7343 109.7467 108.9687 110.1403 107.2441 113.9478 109.6701 106.7181 110.1477 108.8092 107.2807 111.8857 110.2889 109.2757 110.3896 109.182 105.6145 112.6454 106.6858 114.0138 108.9018 108.34 105.9316 120.489 120.5768 118.8954 121.6277 123.583 114.7429 121.0129 118.1672 120.8158 121.1424 119.6932 119.1644 125.5073 117.071 116.9592 118.1775 121.8417 119.9808 118.0037 121.8947 120.1003 118.618 118.6157 122.7657 127.4898 112.1208 120.3798 121.7981 119.2044 118.8832 122.4482 117.341 120.1957 119.5705 118.4736 121.937 122.0171 121.5266 116.4529 110.8958 110.5329 104.4943 109.5597 109.8342 111.4453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 30 30 25 25 25 9 9 9 16 16 16 8 8 8 16 16 16 8 8 8 9 9 9 18 18 18 46 46 46 12 12 46 46 56 56 57 57 5 5 5 13 13 13 31 31 31 5 5 5 10 10 10 31 31 31 5 5 5 14 14 14 32 32 32 5 5 5 11 11 11 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 8 8 8 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 5 5 44 44 45 45 16 16 20 20 16 16 19 19 3 3 6 6 17 17 47 47 17 17 48 48 18 18 26 26 18 18 25 25 19 19 49 49 20 20 50 50 4 4 21 21 21 21 51 51 25 25 52 52 1 1 26 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 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 25 25 30 30 30 8 8 8 8 8 8 9 9 9 9 9 9 16 16 16 16 16 16 12 12 12 12 12 12 18 18 18 18 29 29 29 29 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 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 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 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 21 27 53 54 55 10 13 31 10 13 31 11 14 32 11 14 32 17 44 45 17 44 45 10 11 37 10 11 37 3 21 3 21 27 28 27 28 12 33 34 12 33 34 12 33 34 15 38 39 15 38 39 15 38 39 12 35 36 12 35 36 12 35 36 15 40 41 15 40 41 15 40 41 6 11 37 6 11 37 6 11 37 6 10 37 6 10 37 6 10 37 14 42 43 14 42 43 14 42 43 13 42 43 13 42 43 13 42 43 19 20 19 20 19 20 22 47 22 47 23 48 23 48 25 26 25 26 24 49 24 49 24 50 24 50 4 27 4 27 28 51 28 51 2 23 2 23 2 22 2 22 29 52 29 52 1 29 1 29 7 28 7 28 7 27 7 19.557 -159.3042 41.4468 -80.2659 159.7292 60.2017 -66.9787 177.5651 -72.2417 160.5779 45.1217 -60.8307 66.5737 -178.0589 71.5912 -161.0044 -45.6369 -71.1652 169.3964 52.8291 158.9101 39.4717 -77.0956 120.1931 -115.5867 2.0653 -61.9953 62.2249 179.8769 4.4332 -173.1753 -173.3736 9.018 179.6555 0.3462 -2.2409 178.4498 -52.5223 -175.8023 68.2852 70.875 -52.4049 -168.3174 -169.7997 66.9204 -48.9921 54.638 -65.5688 178.5299 -70.6451 169.148 53.2467 170.0164 49.8095 -66.0918 53.5685 -66.9167 176.7908 -70.1564 169.3584 53.0659 170.8123 50.3271 -65.9653 -53.8802 -177.8671 66.2362 71.6289 -52.358 -168.2547 -169.3052 66.708 -49.1888 167.6934 43.926 -77.8896 -68.7184 167.5142 45.6986 47.1518 -76.6156 161.5688 -168.0429 -44.3169 77.7502 -47.9485 75.7776 -162.1553 68.2325 -168.0415 -45.9743 -43.1084 80.1767 -164.1462 75.8302 -160.8847 -45.2076 -166.7868 -43.5017 72.1754 42.707 -80.5212 163.799 166.436 43.2078 -72.4719 -76.2265 160.5454 44.8656 -35.779 146.5127 82.3651 -95.3432 -162.8528 19.4389 -177.3551 3.3667 0.3914 -178.8868 177.1625 -2.8587 -0.5819 179.3969 41.0399 -130.8881 -141.4045 46.6675 0.0282 -179.9912 179.2872 -0.7321 0.3425 179.9255 -179.6363 -0.0533 10.7314 -170.4915 -177.3326 1.4446 171.5845 -4.4836 -1.0475 -177.1156 -179.9791 -0.2796 0.0399 179.7394 179.7964 0.0969 0.2057 -179.4939 178.5056 -0.0811 -0.4471 -179.0338 -178.7817 -0.3869 -2.7013 175.6934 179.6891 -0.9685 -1.7634 177.579 -0.856 179.7981 -179.2677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 404.71640319999966 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0.62854 -0.19299 -0.58006 0.00126 -0.03674 -0.00374 0.03503 -0.11368 -0.03017 -0.18472 -0.04545 0.05066 0.04301 0.11495 0.09400 -0.42221 0.08557 0.42551 -0.11848 0.01461 -0.35840 0.23088 -0.06272 -0.09381 0.02319 0.08363 0.05232 0.10179 0.17762 0.15225 0.30513 0.05964 -0.03231 0.03005 0.53863 0.02930 0.04790 0.07896 -0.05567 -0.06733 0.21356 -0.14336 0.00147 -0.00109 -0.00896 -0.04700 -0.07567 -0.00805 -0.00003 -0.01276 -0.05486 0.01717 0.00232 0.00075 0.00884 -0.00552 -0.00238 -0.01559 -0.00048 0.00029 0.00015 0.00073 0.00124 0.00023 -0.00061 -0.00642 0.01336 -0.00148 -0.00040 0.00935 -0.02278 -0.00153 0.00067 -0.02649 0.00661 -0.00001 -0.01489 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 3.3223 0.1149 4.7598 5.8057 -162.0596 -181.2110 -188.6776 -15.9545 4.1361 4.9952 15.2565 -3.8950 -11.3615 -15.9545 4.1361 4.9952 332.2000 72.7094 -23.2595 49.0533 6.2562 86.5185 -73.5202 11.9796 -2.8375 19.6029 -15863.3592 -5051.1247 -1239.2570 -705.6317 -386.6665 222.4253 74.4769 -91.1166 138.1227 -3804.1609 -3491.4136 -1079.1374 -82.9837 9.0431 80.6460 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.71640319999966 AuxInfo=1/0/N:30,15,13,14,19,20,22,23,10,11,26,27,16,17,24,12,8,9,21,28,29,25,18,1,2,7,6,5,3,4/E:(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,19.3,20.3,21.3,22.3,23.3,29.1/rA:57ClFO1ONNNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9;s6s10s11;s8;s9;s13s14;s5;s16;s3s6;s17;s17;s18;s19;s20;s2s22s23;s4s21;s21;s25;s1s26;s7s27s28;s4;s8;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s6;s19;s20;s22;s23;s26;s27;s30;s30;s30;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2190035 0.0574432 0.0479436 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= 335 335 335 335 335 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 28441 NPrTT= 143555 LenC2= 21791 LenP2D= 65292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 3.18D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 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= 333 334 334 334 335 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1764.88367333476 -1764.27083274341 0.612840591355 -1764.95215962462 -0.681326881210 -1765.21709412535 -0.264934500727 -1765.38725835017 -0.170164224827 -1765.43841071118 -0.051152361011 -1765.44570929575 -0.007298584569 -1765.44794987393 -0.002240578178 -1765.44819322810 -0.000243354167 -1765.44820298589 -0.000009757789 -1765.44833602926 -0.000133043372 -1765.44835963585 -0.000023606591 -1765.44834615259 0.000013483263 -1765.44836229262 -0.000016140037 -1765.44836295918 -0.000000666552 -1765.44836296859 -0.000000009413 -1765.44836296870 -0.000000000109 -1765.44836296875 -0.000000000049 -1765.44836297 18 1.759852601149e+03 -1.021631230135e+04 3.652765166985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 416140 IEndB= 416140 NGot= 402653184 MDV= 402385091 LenX= 402385091 LenY= 402253606 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. 1.30709191e+00 4.52209636e-02 1.87264461e+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 17 9 8 8 7 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 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 -0.003935944 -0.042127270 0.019277848 -0.034562030 -0.027704266 -0.025876024 -0.018237692 0.044403138 -0.042074047 0.008863342 0.009205079 -0.029581806 -0.008233067 -0.001902578 0.000426072 0.006606172 -0.000210577 0.004365564 -0.016593404 0.008165122 -0.001249519 0.003544792 0.016706612 -0.015871731 0.000741681 0.014392644 -0.000655722 -0.003314267 -0.002634908 -0.006517388 0.005545328 -0.001579086 0.005881790 -0.006937899 0.008986425 -0.003293922 -0.003189827 0.004492955 -0.002539768 -0.004142272 0.004968167 0.002999513 0.005663988 0.003395411 -0.002895329 -0.006761491 -0.006801260 0.008134495 0.021051951 0.013845292 0.017208576 0.006518209 -0.031379956 0.027244564 -0.011658366 -0.000547169 -0.000023622 -0.002815182 -0.012192040 -0.008124577 -0.041910526 0.014410288 0.007469511 -0.017813267 0.000465974 0.003027980 0.002715957 -0.011543773 -0.013376658 0.031154349 0.025068360 0.022572504 0.024916172 -0.010702126 0.003496841 0.010546892 -0.021581691 0.006923342 0.003120057 0.011000940 -0.005771345 -0.013927310 0.025843472 -0.009706622 0.043559191 -0.026239147 0.005642650 0.001485843 0.011779938 0.006228103 -0.006224377 -0.009049875 0.003481010 -0.003532764 -0.003208024 0.005276792 0.002305357 0.001349421 -0.004763319 -0.000035773 -0.008038746 0.003876323 -0.000394444 -0.008271469 0.003965158 0.002866219 0.004668719 0.002618716 0.001858042 0.006016027 -0.005123290 -0.006234473 -0.002556330 0.000946610 0.003097382 -0.002002651 -0.006076483 0.005165270 0.003215071 0.004784416 -0.005728296 -0.001547586 0.002932357 0.009097903 -0.000596087 -0.001673597 -0.002741397 0.005667340 -0.001665272 -0.001201366 0.005580022 0.005287564 0.011079839 -0.008426667 -0.000071341 0.003633035 -0.002527819 0.004363041 -0.000007628 0.004025752 0.004063233 0.007028709 0.000799748 -0.000022352 -0.006792331 -0.001081093 0.000197074 0.000058491 -0.004503436 -0.005238144 -0.004817506 -0.001221268 -0.000036112 0.004273696 0.001492425 -0.001510153 0.007937296 -0.000138938 0.007910708 -0.005929101 0.002402775 0.007130940 -0.000476038 0.002374728 -0.005024012 0.000970211 -0.004553633 0.001773416 0.002742663 0.000147625 -0.000744561 0.044403138 0.012433283 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1765.49680741265 -1765.49683912697 -0.000031714320 -1765.49683902397 0.000000102999 -1765.49683924772 -0.000000223751 -1765.49683927173 -0.000000024012 -1765.49683927843 -0.000000006698 -1765.49683927901 -0.000000000580 -1765.49683927904 -0.000000000033 -1765.49683927902 0.000000000025 -1765.49683928 9 1.757715525910e+03 -1.006327351121e+04 3.577455605805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 416140 IEndB= 416140 NGot= 402653184 MDV= 402385091 LenX= 402385091 LenY= 402253606 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. (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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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 -100.710396 -24.269719 -18.789230 -18.729554 -14.024468 -14.021169 -13.990879 -10.002456 -9.988745 -9.977072 -9.972681 -9.961373 -9.938971 -9.936823 -9.933100 -9.932162 -9.928427 -9.925563 -9.921613 -9.920695 -9.919386 -9.918687 -9.917906 -9.912688 -9.906879 -9.900263 -9.899368 -9.892603 -9.891459 -9.891102 -9.189309 -7.014796 -7.001579 -7.001094 -1.097109 -0.964910 -0.941270 -0.861804 -0.856172 -0.841654 -0.795409 -0.790710 -0.763565 -0.733280 -0.709063 -0.706231 -0.693127 -0.689852 -0.686677 -0.675857 -0.629505 -0.623362 -0.613602 -0.590463 -0.575738 -0.566965 -0.557998 -0.549362 -0.539925 -0.532555 -0.528039 -0.495517 -0.488579 -0.481280 -0.476595 -0.465804 -0.447040 -0.440175 -0.434889 -0.430936 -0.425411 -0.422363 -0.411119 -0.404523 -0.402775 -0.396697 -0.395035 -0.392480 -0.389045 -0.387361 -0.385493 -0.384716 -0.373167 -0.367618 -0.365715 -0.362663 -0.358884 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0.354946 0.361098 0.363164 0.366271 0.366828 0.372380 0.381465 0.387461 0.394549 0.396721 0.400133 0.403628 0.407538 0.409460 0.413837 0.419162 0.420507 0.422321 0.427814 0.429197 0.434420 0.437575 0.444349 0.452194 0.454739 0.461386 0.467734 0.473139 0.474170 0.486616 0.487911 0.502766 0.505513 0.512369 0.515145 0.518858 0.522083 0.532063 0.545009 0.549111 0.553792 0.573307 0.579134 0.589935 0.594587 0.598091 0.604027 0.614519 0.622937 0.627313 0.647153 0.652316 0.656598 0.658183 0.678391 0.680882 0.695192 0.712309 0.728213 0.734535 0.750970 0.777778 0.782894 0.794540 0.807070 0.821102 0.823852 0.834374 0.839145 0.852434 0.875858 0.878900 0.888090 0.891925 0.893817 0.898017 0.903872 0.907820 0.911921 0.916875 0.927943 0.938539 0.943367 0.961265 0.969513 0.976623 0.992374 0.996529 1.006205 1.010529 1.014277 1.022335 1.031439 1.049012 1.051221 1.057672 1.066478 1.071535 1.074655 1.103034 1.104621 1.111440 1.112394 1.126883 1.127450 1.147398 1.159758 1.165957 1.168655 1.188678 1.191390 1.202039 1.205362 1.220880 1.222903 1.233202 1.240575 1.253667 1.301709 1.330129 1.344661 1.366173 1.373629 1.381725 1.418637 1.446147 1.465470 1.502487 1.540956 1.577746 1.613952 1.722283 1.780828 1.932705 5.871970 5.907274 5.917447 8.824602 22.279562 22.298711 22.476898 22.496042 22.501965 22.533648 22.563008 22.568352 22.574295 22.580476 22.597610 22.604271 22.629345 22.660073 22.670906 22.673912 22.681608 22.687063 22.694195 22.703875 22.714574 22.768355 22.780688 31.480974 31.524491 31.566467 41.559324 41.578036 52.993732 217.727846 137.016922 37.168017 29.116453 29.117406 22.044800 22.046748 22.048209 15.956793 15.957728 15.956671 15.956779 15.955177 15.958659 15.958053 15.957168 15.959073 15.958883 15.953824 15.953613 15.954995 15.954570 15.955052 15.954556 15.954507 15.953320 15.956615 15.956644 15.957463 15.958070 15.957280 21.398279 20.479709 20.496814 20.498032 3.673219 2.528649 2.451738 1.856107 1.683800 2.036502 2.168289 1.551742 2.167739 1.496266 1.525978 1.420219 1.652771 1.626575 1.787509 1.891745 1.745918 1.724231 1.411599 1.656734 1.497898 1.479748 1.556732 1.397124 1.468006 1.635970 1.524542 1.383697 1.578888 1.759555 1.585316 1.341607 1.226564 1.502246 1.639661 1.550872 1.549143 1.306649 1.260692 1.192889 1.217834 1.254211 1.297767 1.627772 1.268610 1.992796 1.295845 1.274528 1.158499 1.240822 1.363991 1.455936 1.351198 1.449566 1.450388 1.646343 1.965846 1.500078 2.057024 1.431210 1.427315 1.509714 1.475258 1.441076 2.110444 1.317033 1.740514 2.363236 1.659583 1.252179 1.804090 1.358280 1.823339 1.136932 1.605103 2.006769 2.260730 1.774133 1.781308 1.788452 1.820540 1.370565 1.630236 1.725166 2.599583 2.051884 1.987800 1.985741 1.607059 1.394394 1.366411 1.496656 1.216568 1.231299 1.270825 1.597056 1.651366 1.440452 1.282869 1.212426 1.237294 1.471130 1.326703 1.253542 1.361770 1.376621 1.470333 1.385255 1.348884 1.542001 1.535138 1.471466 1.340411 1.570652 1.331499 1.343032 1.441512 1.346463 1.101802 1.259777 1.246233 1.713786 1.367093 1.758973 1.326048 1.577703 1.319161 1.448403 1.693811 1.368993 1.546331 1.728279 1.570104 1.278119 1.397130 1.537650 1.535333 1.702429 1.412854 1.477549 1.370199 1.526853 1.667039 1.469643 1.526463 1.435307 1.405995 1.474714 1.727454 1.514345 1.787345 1.547075 1.660221 1.419719 1.740266 1.741192 1.825208 1.794386 1.648147 1.680031 2.302486 1.912628 1.984284 2.156115 1.833861 1.904179 1.879667 1.671938 2.074056 2.073877 2.140225 2.067987 2.590519 2.161142 1.848384 2.104290 1.950604 2.254529 2.108527 2.166194 2.035753 2.218621 2.081887 1.936742 2.130638 2.304056 2.070386 1.979544 2.275790 2.066738 2.242062 2.073973 2.076242 2.250753 2.190337 2.108107 2.379253 2.325242 2.086525 1.792684 2.212337 2.230929 1.964728 2.047471 1.836988 2.494003 2.496251 3.028056 2.830475 2.767334 2.005631 2.252478 2.592963 2.492210 2.597509 1.720263 3.097754 2.558029 2.302584 2.446672 2.285917 2.435428 2.453578 2.634378 2.619448 2.674308 2.737759 2.309391 2.607519 2.657418 2.894314 2.838862 2.946250 2.949534 3.186801 2.894406 2.832635 2.899936 2.855049 2.871022 2.909451 2.763098 2.883022 2.776472 3.001010 2.941935 2.969476 2.915713 2.962615 2.934788 2.891985 2.980266 2.881924 2.947067 3.031966 3.008102 2.925871 2.871729 2.766178 2.817642 2.817587 3.019233 2.878049 2.842106 2.952293 2.833416 2.847527 2.731711 2.704555 2.813732 2.716579 2.860348 2.825660 2.786976 2.973428 2.840272 2.812898 2.929465 2.845283 2.883781 2.812762 3.027996 2.996535 2.924911 3.016293 3.495428 2.927906 3.425270 3.326643 4.013648 3.415142 5.203523 5.389183 6.413099 16.518201 16.579958 16.515237 34.868687 57.410084 57.405452 57.418123 57.403743 57.410732 57.397992 57.407986 57.401881 57.415690 57.413068 57.403739 57.405760 57.399297 57.379818 57.376526 57.393238 57.395066 57.396576 57.396400 57.394834 57.384257 57.382411 57.383180 80.071167 80.072621 80.071988 105.841575 105.844286 135.434920 561.948491 1.757715525910D+03 PT49276.700S Sun Jul 9 21:03:38 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74381 1.22406 0.97433 1.00978 1.08506 0.92586 1.80225 1.78771 1.79911 0.22704 0.22811 0.22774 0.92045 0.73681 0.87596 0.93005 0.62636 0.88814 1.13092 0.86137 1.02392 0.90570 1.28986 1.32068 1.33583 0.41106 0.44370 0.44851 1.13244 0.85922 0.97010 0.84719 1.27907 1.07649 1.05355 0.41826 0.30755 0.26876 1.13216 0.85958 0.93165 0.89109 1.37180 0.97510 1.14152 0.44857 0.12374 0.37010 1.15934 0.83081 0.82628 0.78465 1.15835 0.96672 0.91210 0.33665 0.08248 0.01163 1.15912 0.83106 0.81920 0.73490 1.00311 1.07873 1.04739 0.17543 0.33905 0.22381 1.15903 0.83142 0.80964 0.75957 0.95538 1.01588 1.18185 0.21873 0.27073 0.50910 1.17429 0.81399 0.72487 0.60752 0.88416 0.91632 0.81645 0.09306 0.07509 -0.01445 1.17433 0.81403 0.72819 0.59828 0.84448 0.85810 0.90325 0.07451 -0.01678 0.09807 1.17423 0.81410 0.72231 0.62973 0.87356 0.89826 0.91705 0.04732 0.17295 0.23799 1.17423 0.81413 0.72122 0.64043 0.88952 0.92160 0.87721 0.12337 0.23556 0.16456 1.17426 0.81407 0.72925 0.54402 0.81700 0.90570 0.90563 -0.02735 0.12413 0.03381 1.17425 0.81415 0.72323 0.63047 0.92158 0.85688 0.89965 0.19034 0.05842 0.18444 1.17425 0.81416 0.72377 0.62870 0.92909 0.87056 0.87810 0.19898 0.11528 0.11467 1.17423 0.81421 0.72334 0.61068 0.92097 0.89923 0.86513 0.21419 0.17356 0.06626 1.17422 0.81406 0.72802 0.70505 0.92926 0.84165 0.91213 0.17964 0.09978 0.17933 1.17432 0.81385 0.75656 0.36291 0.92022 0.84261 0.85760 -0.21520 -0.00302 -0.03946 1.17442 0.81394 0.78712 0.22134 0.87565 0.83530 0.82736 0.12854 0.13762 0.09757 1.17435 0.81400 0.75379 0.53454 0.92456 0.84016 0.86985 0.04893 0.21110 0.22452 1.17434 0.81395 0.75345 0.52212 0.94445 0.83806 0.85850 0.20501 0.13276 0.12790 1.17418 0.81376 0.74884 0.42607 0.92009 0.90835 0.85133 -0.09886 -0.15439 0.19040 1.17431 0.81411 0.74977 0.53039 0.95206 0.84169 0.85577 0.18287 0.16007 0.12827 1.17431 0.81410 0.74880 0.53281 0.90798 0.86012 0.88280 0.04219 0.22056 0.22886 1.17441 0.81401 0.78126 0.26776 0.85533 0.82505 0.85243 -0.02886 0.09506 0.05219 1.17433 0.81381 0.77053 0.28078 0.96190 0.81908 0.79825 0.00189 0.00999 0.14268 1.17430 0.81392 0.74670 0.54063 0.93513 0.90862 0.80619 0.17297 0.05313 0.22249 1.17424 0.81403 0.74367 0.54682 0.93794 0.89312 0.84171 0.24883 0.15118 0.24160 1.17423 0.81391 0.73033 0.72580 0.94947 0.80782 0.87928 0.18468 0.04818 0.21169 1.17438 0.81398 0.76844 0.25635 0.86711 0.89107 0.82496 -0.24512 -0.19061 0.06605 1.17431 0.81431 0.74898 0.66848 0.96188 0.81840 0.87828 0.17773 0.12074 0.16421 0.52471 0.21254 0.52374 0.25766 0.51543 0.23372 0.52161 0.28675 0.52108 0.27935 0.51690 0.24851 0.52147 0.20102 0.51714 0.26906 0.51867 0.27587 0.51945 0.28288 0.51699 0.26925 0.52433 0.25473 0.51972 0.25905 0.52007 0.25993 0.52402 0.28660 0.50115 0.20401 0.51908 0.23101 0.52190 0.22357 0.51525 0.23211 0.51545 0.23020 0.51794 0.23019 0.51422 0.23481 0.52009 0.27214 0.51881 0.26078 0.51661 0.24115 0.49242 0.19406 0.49650 0.19092 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 54 55 56 57 Cl F O O N 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 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 -0.012602 -0.171539 -0.212627 -0.245328 -0.069022 -0.411810 -0.711321 -0.091305 -0.076460 -0.487502 -0.561818 -0.020529 -0.453404 -0.447547 -0.461799 -0.563122 0.529607 0.101126 -0.395797 -0.370529 0.220224 -0.389310 -0.412522 0.311365 0.226745 -0.374094 -0.593130 -0.525392 0.773380 -0.527316 0.262750 0.218604 0.250851 0.191644 0.199568 0.234596 0.277515 0.213802 0.205462 0.197669 0.213757 0.220933 0.221233 0.220004 0.189383 0.294839 0.249910 0.254523 0.252637 0.254353 0.251867 0.250972 0.207764 0.220410 0.242235 0.313520 0.312577 0.00000 -14.02117 -13.99088 -10.00246 -9.98875 -9.97707 -9.97268 -9.96137 -9.93897 -9.93682 -9.93310 -9.93216 -9.92843 -9.92556 -9.92161 -9.92070 -9.91939 -9.91869 -9.91791 -9.91269 -9.90688 -9.90026 -9.89937 -9.89260 -9.89146 -9.89110 -9.18931 -7.01480 -7.00158 -7.00109 -1.09711 -0.96491 -0.94127 -0.86180 -0.85617 -0.84165 -0.79541 -0.79071 -0.76357 -0.73328 -0.70906 -0.70623 -0.69313 -0.68985 -0.68668 -0.67586 -0.62950 -0.62336 -0.61360 -0.59046 -0.57574 -0.56696 -0.55800 -0.54936 -0.53992 -0.53256 -0.52804 -0.49552 -0.48858 -0.48128 -0.47660 -0.46580 -0.44704 -0.44018 -0.43489 -0.43094 -0.42541 -0.42236 -0.41112 -0.40452 -0.40277 -0.39670 -0.39503 -0.39248 -0.38904 -0.38736 -0.38549 -0.38472 -0.37317 -0.36762 -0.36572 -0.36266 -0.35888 -0.35147 -0.34637 -0.34071 -0.33925 -0.33617 -0.33209 -0.31777 -0.31222 -0.30822 -0.30508 -0.30412 -0.30075 -0.29608 -0.29327 -0.28097 -0.27491 -0.27235 -0.26898 -0.26345 -0.25708 -0.23881 -0.21908 -0.21450 -0.20506 -0.19742 -0.18410 -0.16842 -0.05480 -0.05063 -0.04107 -0.04020 -0.02373 0.00503 0.04618 0.04769 0.05256 0.05789 0.06474 0.07885 0.08305 0.08805 0.09459 0.09462 0.10295 0.10355 0.10676 0.10781 0.11236 0.11609 0.12292 0.12607 0.12936 0.13694 0.14052 0.14098 0.14566 0.15003 0.15280 0.15805 0.15931 0.16464 0.16677 0.16902 0.17245 0.17808 0.18001 0.18252 0.18741 0.19320 0.19569 0.19815 0.19965 0.21107 0.21240 0.21608 0.21641 0.22013 0.22449 0.23185 0.23607 0.23889 0.24082 0.24779 0.25562 0.26788 0.27318 0.27392 0.27849 0.28310 0.28401 0.28760 0.29043 0.29634 0.29739 0.29872 0.30732 0.30842 0.31279 0.31673 0.32012 0.33217 0.33373 0.34041 0.34430 0.34577 0.34779 0.35229 0.35495 0.36110 0.36316 0.36627 0.36683 0.37238 0.38147 0.38746 0.39455 0.39672 0.40013 0.40363 0.40754 0.40946 0.41384 0.41916 0.42051 0.42232 0.42781 0.42920 0.43442 0.43758 0.44435 0.45219 0.45474 0.46139 0.46773 0.47314 0.47417 0.48662 0.48791 0.50277 0.50551 0.51237 0.51514 0.51886 0.52208 0.53206 0.54501 0.54911 0.55379 0.57331 0.57913 0.58994 0.59459 0.59809 0.60403 0.61452 0.62294 0.62731 0.64715 0.65232 0.65660 0.65818 0.67839 0.68088 0.69519 0.71231 0.72821 0.73453 0.75097 0.77778 0.78289 0.79454 0.80707 0.82110 0.82385 0.83437 0.83915 0.85243 0.87586 0.87890 0.88809 0.89192 0.89382 0.89802 0.90387 0.90782 0.91192 0.91687 0.92794 0.93854 0.94337 0.96127 0.96951 0.97662 0.99237 0.99653 1.00621 1.01053 1.01428 1.02234 1.03144 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74383 1.22403 0.97458 1.01031 1.08448 0.93446 1.80195 1.78497 1.80067 0.22746 0.22881 0.22805 0.91173 0.69551 0.89075 0.95596 0.63701 0.94539 1.13098 0.86133 1.02533 0.91688 1.19195 1.35182 1.37269 0.39583 0.46587 0.49684 1.13251 0.85920 0.96889 0.87289 1.29791 1.03369 1.04921 0.45629 0.24689 0.36623 1.13229 0.85942 0.94179 0.89724 1.17659 1.02837 1.23242 0.37363 0.21581 0.41312 1.15937 0.83087 0.82282 0.78179 1.15628 0.95835 0.90427 0.36648 0.10925 0.02416 1.15918 0.83107 0.82111 0.74434 0.96400 1.02077 1.11921 0.10841 0.23723 0.39356 1.15902 0.83142 0.81167 0.75256 0.96750 0.99697 1.19489 0.21460 0.23415 0.52334 1.17438 0.81404 0.72652 0.61347 0.87357 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0.25831 0.51511 0.27023 0.51232 0.25827 0.51502 0.29579 0.49594 0.20933 0.51036 0.21992 0.51557 0.24867 0.51000 0.23638 0.50997 0.23643 0.51185 0.21937 0.50935 0.24055 0.51281 0.27840 0.50568 0.20940 0.51418 0.25941 0.48751 0.19130 0.49398 0.19076 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 54 55 56 57 Cl F O O N 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 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 -0.079942 -0.209522 -0.283699 -0.270693 -0.113639 -0.398876 -0.686120 -0.053054 -0.085126 -0.497218 -0.481053 -0.005927 -0.434808 -0.427956 -0.446288 -0.509081 0.465029 0.139193 -0.340604 -0.424008 0.185084 -0.368935 -0.361985 0.312102 0.198917 -0.371490 -0.565601 -0.398753 0.679535 -0.531143 0.227250 0.204730 0.227146 0.182032 0.189843 0.222641 0.266056 0.207059 0.199332 0.195367 0.205410 0.222649 0.214656 0.229409 0.189194 0.294733 0.269725 0.235766 0.253612 0.253597 0.268781 0.250099 0.208796 0.284921 0.226416 0.321189 0.315252 0.00000 9.00258148e-01 -2.50807862e-01 1.24033264e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2882 -0.6375 3.1526 3.9473 -188.3126 -181.8268 -185.0449 -27.8204 7.0603 3.9376 -3.2512 3.2346 0.0166 -27.8204 7.0603 3.9376 372.0323 8.9812 13.9866 -8.1817 -20.3382 27.8964 -53.5116 18.5117 27.4823 40.1809 -19989.0285 -4963.2851 -1068.8440 -1895.1509 461.2547 125.2092 -205.3535 461.8821 -229.0181 -4246.6800 -3847.4115 -1040.2075 -11.4170 148.9577 95.5947 0 -1765.4968393 4.706E-9 3.369E-6 -2.4171731,2.4048516,0.0123215,-20.6838213,5.2491607,2.9275111 C01 [X(C23H27Cl1F1N3O2)] 0.9002581 -0.2508079 1.2403326 @ -0.000000663 0.000000504 -0.000003888 -0.000000674 -0.000000413 -0.000004352 0.000006595 -0.000003208 -0.000000886 -0.000003947 0.000000991 -0.000009659 -0.000009048 0.000001652 -0.000002951 0.000004360 0.000007573 0.000003391 0.000001780 -0.000001111 -0.000001458 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-0.000000840 -0.000002453 0.000000369 -0.000001374 0.000001659 0.000000332 -0.000001655 0.000003268 0.000004056 -0.000000699 0.000005144 -0.000000292 0.000001617 0.000001977 0.000000372 0.000002677 0.000000973 -0.000000025 -0.000000753 0.000003785 -0.000001036 -0.000000305 0.000003617 0.000001952 0.000001320 0.000002453 0.000000710 0.000001846 0.000003917 -0.000001486 0.000000475 -0.000000549 0.000001345 -0.000000563 -0.000000622 -0.000002399 -0.000000711 -0.000004251 -0.000001248 0.000000117 -0.000002112 0.000000700 -0.000000290 -0.000003922 -0.000000027 0.000001627 -0.000000827 -0.000000422 -0.000000669 -0.000005815 -0.000000870 -0.000000941 -0.000000350 -0.000000546 -0.000002499 0.000001623 0.000000439 -0.000002355 0.000003237 0.000004117 0.000000181 0.000005041 -0.000000403 -0.000001069 0.000007012 -0.000000193 0.000000638 -0.000003217 -0.000000295 0.000001099 -0.000002407 404.71640319999966 AuxInfo=1/0/N:30,15,13,14,19,20,22,23,10,11,26,27,16,17,24,12,8,9,21,28,29,25,18,1,2,7,6,5,3,4/E:(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,19.3,20.3,21.3,22.3,23.3,29.1/rA:57ClFO1ONNNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9;s6s10s11;s8;s9;s13s14;s5;s16;s3s6;s17;s17;s18;s19;s20;s2s22s23;s4s21;s21;s25;s1s26;s7s27s28;s4;s8;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s6;s19;s20;s22;s23;s26;s27;s30;s30;s30;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000135770 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C23H27ClFN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 404.71640319999966 0 1 AuxInfo=1/0/N:30,15,13,14,19,20,22,23,10,11,26,27,16,17,24,12,8,9,21,28,29,25,18,1,2,7,6,5,3,4/E:(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,19.3,20.3,21.3,22.3,23.3,29.1/rA:57ClFO1ONNNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9;s6s10s11;s8;s9;s13s14;s5;s16;s3s6;s17;s17;s18;s19;s20;s2s22s23;s4s21;s21;s25;s1s26;s7s27s28;s4;s8;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s6;s19;s20;s22;s23;s26;s27;s30;s30;s30;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17321.inp" -scrdir="/scratch/" chk=000135770-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 000135770 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 35 19 16 16 14 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 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 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 0 2 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 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 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| 0.000421 0.000102 0.097540 0.022819 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.904144e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2962.6055276274 362 840 362 114 114 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 57 57 57 1.00e+00 60 F C23H27ClFN3O2 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 0 0 0 0 404.71640319999966 AuxInfo=1/0/N:30,15,13,14,19,20,22,23,10,11,26,27,16,17,24,12,8,9,21,28,29,25,18,1,2,7,6,5,3,4/E:(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,19.3,20.3,21.3,22.3,23.3,29.1/rA:57ClFO1ONNNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9;s6s10s11;s8;s9;s13s14;s5;s16;s3s6;s17;s17;s18;s19;s20;s2s22s23;s4s21;s21;s25;s1s26;s7s27s28;s4;s8;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s6;s19;s20;s22;s23;s26;s27;s30;s30;s30;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2190035 0.0574432 0.0479436 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= 28441 NPrTT= 143555 LenC2= 21791 LenP2D= 65292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 3.18D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 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= 332 332 332 333 335 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1764.98992956574 -1764.37339818629 0.616531379457 -1764.94164076371 -0.568242577419 -1764.82125794814 0.120382815565 -1765.46560434826 -0.644346400116 -1765.46028220409 0.005322144164 -1765.49392731101 -0.033645106912 -1765.49612038131 -0.002193070304 -1765.49655882469 -0.000438443381 -1765.49662547789 -0.000066653201 -1765.49662641936 -0.000000941465 -1765.49667649223 -0.000050072869 -1765.49669322714 -0.000016734915 -1765.49668981658 0.000003410561 -1765.49669393366 -0.000004117085 -1765.49669402704 -0.000000093377 -1765.49669403215 -0.000000005111 -1765.49669403267 -0.000000000513 -1765.49669403276 -0.000000000091 -1765.49669403274 0.000000000015 -1765.49669403 20 1.757716074618e+03 -1.006327371607e+04 3.577455419795e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 416740 IEndB= 416740 NGot= 402653184 MDV= 402384491 LenX= 402384491 LenY= 402253006 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 402652248 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= 640000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.83D-14 1.00D-09 XBig12= 6.29D+02 1.15D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.83D-14 1.00D-09 XBig12= 2.12D+02 2.33D+00. 171 vectors produced by pass 2 Test12= 2.83D-14 1.00D-09 XBig12= 9.01D-01 7.16D-02. 171 vectors produced by pass 3 Test12= 2.83D-14 1.00D-09 XBig12= 5.94D-04 3.55D-03. 116 vectors produced by pass 4 Test12= 2.83D-14 1.00D-09 XBig12= 1.34D-07 3.86D-05. 12 vectors produced by pass 5 Test12= 2.83D-14 1.00D-09 XBig12= 1.27D-11 5.65D-07. 3 vectors produced by pass 6 Test12= 2.83D-14 1.00D-09 XBig12= 3.69D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 815 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.898 7.447 329.298 -23.756 5.567 180.196 578.348 14.115 639.027 -57.910 -1.620 316.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15273.600S Sun Jul 9 22:07:57 2017 -100.71040 -24.26972 -18.78922 -18.72955 -14.02447 -14.02117 -13.99088 -10.00245 -9.98874 -9.97707 -9.97268 -9.96137 -9.93896 -9.93682 -9.93311 -9.93216 -9.92842 -9.92557 -9.92161 -9.92069 -9.91938 -9.91868 -9.91791 -9.91268 -9.90688 -9.90026 -9.89936 -9.89260 -9.89145 -9.89110 -9.18932 -7.01480 -7.00159 -7.00110 -1.09711 -0.96491 -0.94127 -0.86181 -0.85617 -0.84165 -0.79541 -0.79071 -0.76357 -0.73328 -0.70906 -0.70623 -0.69313 -0.68985 -0.68668 -0.67586 -0.62951 -0.62336 -0.61360 -0.59046 -0.57574 -0.56696 -0.55800 -0.54936 -0.53992 -0.53255 -0.52804 -0.49552 -0.48858 -0.48128 -0.47660 -0.46580 -0.44704 -0.44017 -0.43489 -0.43093 -0.42541 -0.42236 -0.41112 -0.40452 -0.40277 -0.39670 -0.39504 -0.39248 -0.38905 -0.38736 -0.38549 -0.38472 -0.37317 -0.36762 -0.36572 -0.36266 -0.35888 -0.35147 -0.34637 -0.34071 -0.33924 -0.33617 -0.33210 -0.31777 -0.31222 -0.30822 -0.30508 -0.30412 -0.30075 -0.29609 -0.29327 -0.28097 -0.27492 -0.27235 -0.26899 -0.26345 -0.25708 -0.23881 -0.21907 -0.21450 -0.20505 -0.19742 -0.18410 -0.16843 -0.05479 -0.05062 -0.04107 -0.04020 -0.02373 0.00503 0.04619 0.04769 0.05257 0.05789 0.06475 0.07886 0.08305 0.08805 0.09459 0.09462 0.10295 0.10356 0.10676 0.10781 0.11237 0.11609 0.12293 0.12607 0.12935 0.13694 0.14052 0.14098 0.14567 0.15003 0.15280 0.15805 0.15932 0.16465 0.16676 0.16902 0.17245 0.17807 0.18001 0.18252 0.18741 0.19321 0.19569 0.19815 0.19965 0.21107 0.21239 0.21608 0.21642 0.22011 0.22449 0.23185 0.23609 0.23888 0.24082 0.24780 0.25559 0.26789 0.27318 0.27392 0.27849 0.28310 0.28401 0.28761 0.29043 0.29634 0.29737 0.29871 0.30732 0.30842 0.31279 0.31673 0.32011 0.33218 0.33373 0.34044 0.34430 0.34577 0.34781 0.35229 0.35495 0.36108 0.36316 0.36626 0.36684 0.37239 0.38150 0.38746 0.39456 0.39674 0.40014 0.40363 0.40754 0.40946 0.41386 0.41918 0.42051 0.42233 0.42781 0.42920 0.43443 0.43759 0.44436 0.45222 0.45474 0.46139 0.46773 0.47316 0.47415 0.48662 0.48793 0.50277 0.50551 0.51239 0.51516 0.51887 0.52209 0.53205 0.54500 0.54911 0.55379 0.57333 0.57916 0.58995 0.59455 0.59811 0.60403 0.61454 0.62293 0.62734 0.64717 0.65231 0.65659 0.65817 0.67839 0.68090 0.69520 0.71230 0.72822 0.73454 0.75098 0.77777 0.78289 0.79454 0.80707 0.82109 0.82386 0.83440 0.83913 0.85246 0.87587 0.87891 0.88809 0.89193 0.89383 0.89802 0.90388 0.90782 0.91193 0.91687 0.92794 0.93853 0.94336 0.96126 0.96952 0.97664 0.99236 0.99654 1.00619 1.01053 1.01428 1.02233 1.03145 1.04902 1.05121 1.05768 1.06647 1.07152 1.07465 1.10303 1.10463 1.11145 1.11237 1.12686 1.12742 1.14740 1.15976 1.16596 1.16865 1.18868 1.19139 1.20203 1.20536 1.22089 1.22289 1.23320 1.24057 1.25364 1.30171 1.33012 1.34466 1.36618 1.37361 1.38173 1.41859 1.44611 1.46547 1.50249 1.54097 1.57775 1.61396 1.72229 1.78082 1.93271 5.87195 5.90727 5.91743 8.82459 22.27956 22.29872 22.47690 22.49604 22.50197 22.53365 22.56301 22.56835 22.57430 22.58048 22.59761 22.60427 22.62935 22.66007 22.67091 22.67392 22.68161 22.68707 22.69420 22.70388 22.71458 22.76836 22.78069 31.48097 31.52449 31.56646 41.55933 41.57804 52.99373 217.72784 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 54 55 56 57 Cl F O O N 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 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 -0.079969 -0.209523 -0.283741 -0.270735 -0.113575 -0.398828 -0.686158 -0.053164 -0.084820 -0.496819 -0.481338 -0.005568 -0.434970 -0.428592 -0.445713 -0.509352 0.465438 0.139112 -0.340797 -0.423951 0.185430 -0.368982 -0.361986 0.312080 0.198781 -0.371622 -0.565693 -0.398850 0.679667 -0.530975 0.227255 0.204689 0.227002 0.181926 0.189796 0.222678 0.265921 0.207103 0.199353 0.195455 0.205500 0.222491 0.214585 0.229437 0.189232 0.294707 0.269694 0.235757 0.253611 0.253596 0.268820 0.250140 0.208731 0.284874 0.226401 0.321198 0.315261 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 30 Cl F O O N 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 -0.079969 -0.209523 -0.283741 -0.270735 -0.113575 -0.104121 -0.049699 0.174091 0.119868 -0.087891 -0.068865 0.260353 -0.028514 -0.027637 -0.008637 -0.090683 0.465438 0.139112 -0.071102 -0.188193 0.185430 -0.115372 -0.108390 0.312080 0.198781 -0.102802 -0.315553 -0.398850 0.679667 0.189030 0.00000 8.56093242e-01 7.96647865e-02 -1.29332513e+00 3.64898334e+02 7.44709655e+00 3.29298018e+02 -2.37556082e+01 5.56686286e+00 1.80195978e+02 -10.4994 -7.8010 -5.0172 -0.0014 -0.0012 -0.0004 5.5953 10.3397 20.8877 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.7936 10.2577 20.4134 30.2535 33.0715 44.8968 59.8405 70.4836 93.4635 103.7070 110.0630 133.7703 140.5248 147.1451 180.3708 198.2388 217.6671 225.4487 240.4834 253.7089 267.4719 273.6417 289.2971 295.8252 325.3009 328.1499 337.3785 355.6057 370.0626 382.7561 391.1040 398.9945 414.4768 415.1795 425.8494 438.3437 441.2153 458.8750 472.0517 483.4439 495.4228 541.1792 548.1021 558.9973 565.4650 610.6184 620.4127 628.4199 655.0174 673.6559 695.5530 711.8786 715.6061 723.5568 739.7274 745.8007 760.0209 793.7254 800.1288 816.9385 823.9713 830.1425 832.3151 834.9606 859.9993 861.0803 885.9259 892.5906 923.0179 933.7235 939.0712 959.4032 971.1051 972.7774 983.5335 989.8358 1006.0286 1024.8180 1039.1974 1063.7002 1068.4955 1088.5253 1093.9202 1095.6020 1105.7191 1115.3365 1119.2473 1123.3081 1132.3682 1151.7853 1153.3934 1176.7469 1183.3564 1193.5409 1198.0838 1204.8953 1212.6631 1223.3119 1248.7936 1252.6253 1261.3844 1265.4265 1271.1127 1285.0808 1286.3297 1296.9355 1307.4346 1313.5516 1320.5048 1338.5276 1346.3818 1348.5452 1351.3863 1357.5418 1360.6279 1374.1398 1380.2651 1391.7930 1406.3753 1414.4453 1447.5539 1448.0348 1452.2054 1455.4806 1456.4624 1459.9491 1466.5926 1475.0306 1476.6105 1491.9594 1494.9557 1504.9925 1543.9565 1582.6006 1603.3817 1611.7873 1618.0763 1643.6415 2860.6609 2954.7452 2958.2797 2974.3621 2975.6655 2979.0388 2980.8828 2991.3240 2999.7805 3009.0229 3026.0111 3030.3610 3032.5060 3040.8373 3056.8265 3075.8264 3085.5095 3123.3643 3124.5695 3145.8857 3151.7167 3156.3979 3170.7808 3173.6598 3530.2483 3553.8242 3701.1093 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