Gaussian 09 GINC-KIMIK2030 CBGUSER 000102030 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.20149999999984 0 1 AuxInfo=1/0/N:19,17,18,12,21,9,14,10,20,11,13,22,5,4,6,16,15,8,7,3,1,2/CRV:3.3,11.3,17.3,22.1/rA:50OO1OCCCCCCCCCC3CC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s7s9;s6;s5;s8;s8;s2s7;s1s11s15;s7;s12s13;s8;s13;s14;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24461.inp" -scrdir="/scratch/" chk=000102030.chk nprocshared=4 mem=7GB #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 000102030 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 17 17 17 18 19 19 19 20 20 20 21 21 21 22 16 49 15 22 50 5 8 9 23 6 12 24 7 11 25 10 15 17 13 14 19 10 26 27 28 29 16 30 31 18 32 33 18 20 21 34 35 16 36 37 38 39 40 41 42 43 22 44 45 22 46 47 48 1.4103 0.9718 1.224 1.424 0.9724 1.5583 1.5811 1.5552 1.1025 1.5313 1.5353 1.096 1.5406 1.5283 1.1037 1.5252 1.5176 1.539 1.5352 1.5579 1.5477 1.5388 1.0939 1.0957 1.0977 1.0969 1.5374 1.0947 1.0954 1.4952 1.0967 1.097 1.3445 1.5114 1.5282 1.0985 1.0966 1.5235 1.0925 1.0933 1.0954 1.0968 1.0874 1.0951 1.0948 1.0947 1.5252 1.0979 1.0974 1.5254 1.097 1.0971 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 22 5 5 5 8 8 9 4 4 4 6 6 12 5 5 5 7 7 11 6 6 6 10 10 15 4 4 4 13 13 14 4 4 4 10 10 26 7 7 7 9 9 28 6 6 6 16 16 30 5 5 5 18 18 32 8 8 18 8 8 8 21 21 34 2 2 7 1 1 1 11 11 15 7 7 7 37 37 38 12 12 13 8 8 8 41 41 42 13 13 13 22 22 44 14 14 14 22 22 46 3 3 3 20 20 21 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 49 50 8 9 23 9 23 23 6 12 24 12 24 24 7 11 25 11 25 25 10 15 17 15 17 17 13 14 19 14 19 19 10 26 27 26 27 27 9 28 29 28 29 29 16 30 31 30 31 31 18 32 33 32 33 33 18 20 20 21 34 35 34 35 35 7 16 16 11 15 36 15 36 36 37 38 39 38 39 39 13 40 40 41 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 20 21 48 21 48 48 108.8864 107.5323 111.4241 112.9393 105.6779 114.144 106.7834 105.0904 109.1318 110.1075 109.5869 110.95 109.2637 107.7771 112.1191 119.4103 106.201 104.4687 108.3085 105.799 107.5332 98.1785 115.9036 116.4886 111.6116 106.7357 110.778 108.2463 111.3547 109.1443 107.9521 109.3368 114.1225 110.4071 109.7215 107.9598 108.0325 106.2711 110.7697 110.374 110.6884 109.34 109.6502 105.8968 102.8308 111.8241 110.7526 112.1079 110.9195 108.3733 113.628 109.0139 110.638 108.6851 107.8546 106.7803 122.9334 117.1478 119.9182 114.3552 109.5187 110.3671 107.7776 108.1716 106.3122 124.7093 124.1491 111.1415 110.6607 108.8118 110.4762 103.2626 112.08 111.3071 112.8562 112.4316 110.1797 107.3512 107.3845 106.2935 124.7436 115.7193 119.5368 112.3543 111.814 111.7045 106.7158 106.0265 107.8813 111.8771 111.6182 109.6063 108.7296 109.9548 104.8156 111.217 110.6903 109.6672 110.1965 109.5795 105.3209 108.5488 109.4794 107.7487 111.2035 109.7515 110.0297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 49 49 49 50 50 50 8 8 8 9 9 9 23 23 23 5 5 5 9 9 9 23 23 23 5 5 5 8 8 8 23 23 23 4 4 4 12 12 12 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 11 11 11 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 15 15 15 17 17 17 6 6 10 10 17 17 6 6 6 10 10 10 15 15 15 4 4 14 14 19 19 4 4 4 13 13 13 19 19 19 4 4 4 13 13 13 14 14 14 4 4 4 26 26 26 27 27 27 6 6 6 30 30 30 31 31 31 5 5 32 32 33 33 8 8 20 20 8 8 8 18 18 18 8 8 8 34 34 34 35 35 35 2 2 2 7 7 7 13 13 13 44 44 44 45 45 45 14 14 14 46 46 46 47 47 47 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 16 16 16 22 22 22 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 11 15 36 20 21 48 6 12 24 6 12 24 6 12 24 13 14 19 13 14 19 13 14 19 10 26 27 10 26 27 10 26 27 7 11 25 7 11 25 7 11 25 18 32 33 18 32 33 18 32 33 10 15 17 10 15 17 10 15 17 16 30 31 16 30 31 16 30 31 9 28 29 9 28 29 9 28 29 2 16 2 16 2 16 37 38 39 37 38 39 37 38 39 18 20 18 20 18 20 21 34 35 21 34 35 21 34 35 41 42 43 41 42 43 41 42 43 7 28 29 7 28 29 7 28 29 1 15 36 1 15 36 1 15 36 13 40 13 40 13 40 12 40 12 40 22 44 45 22 44 45 22 46 47 22 46 47 22 46 47 1 11 36 1 11 36 3 21 48 3 21 48 3 21 48 3 20 48 3 20 48 3 20 48 48.2943 -64.5032 173.0195 -179.7509 58.6921 -60.9562 -178.3865 59.6067 -58.7767 -48.3565 -170.3633 71.2533 65.9997 -56.0071 -174.3905 -44.391 -164.0225 75.7621 -173.7891 66.5794 -53.636 70.5411 -49.0904 -169.3058 46.2859 -75.522 167.674 174.9216 53.1136 -63.6904 -68.4245 169.7676 52.9636 59.1725 -178.2312 -58.9399 -179.3305 -56.7341 62.5571 -60.6371 61.9593 -178.7495 -43.0618 -164.4352 78.4297 -163.9848 74.6418 -42.4933 76.4285 -44.9449 -162.08 -65.2414 173.563 60.4087 164.0425 42.8468 -70.3074 51.6126 -69.583 177.2627 -169.4316 70.1043 -50.8826 -43.143 -163.6072 75.406 71.0725 -49.3916 -170.3785 59.3569 -61.8867 -178.7954 168.2697 47.0262 -69.8826 -68.8094 169.947 53.0383 152.1848 -27.9234 37.8749 -142.2332 -87.5446 92.3472 -60.4164 61.194 179.5595 63.131 -175.2586 -56.8931 -168.5465 -46.9361 71.4294 14.4179 -165.2998 133.5093 -46.2085 -107.7454 72.5369 168.6467 47.5789 -69.1306 47.9933 -73.0744 170.216 -69.8847 169.0476 52.338 -174.2145 -54.2421 66.7741 -52.4069 67.5655 -171.4183 66.2156 -173.8119 -52.7957 -51.9553 69.8966 -174.4097 71.1906 -166.9576 -51.2639 -174.2729 -52.4211 63.2727 -92.1785 24.1135 144.0131 28.0902 144.3822 -95.7182 149.3896 -94.3184 25.5812 13.3764 -166.4218 134.9332 -44.865 -109.6548 70.547 1.4904 -178.7186 -178.7994 0.9916 50.3177 172.4128 -71.9196 -129.409 -7.3139 108.3537 -54.9264 67.9273 -176.2923 67.0985 -170.0478 -54.2674 -178.3394 -55.4856 60.2948 -59.6671 -177.2642 62.3071 120.4403 2.8432 -117.5854 -173.9352 -53.4409 68.5402 62.3298 -177.1759 -55.1947 -51.8975 68.5968 -169.422 176.2197 56.276 -65.5434 53.0825 -66.8612 171.3194 -62.3631 177.6932 55.8738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 300 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 88956 LenC2= 15847 LenP2D= 50702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.98D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00235 0.00245 0.00426 0.00437 0.00523 0.00547 0.00586 0.00680 0.00745 0.01011 0.01267 0.01354 0.01356 0.01628 0.01738 0.01987 0.02441 0.02704 0.02792 0.03058 0.03198 0.03576 0.03776 0.03884 0.04039 0.04113 0.04344 0.04444 0.04662 0.04717 0.04755 0.04793 0.04922 0.04950 0.04998 0.05024 0.05293 0.05359 0.05371 0.05411 0.05451 0.05558 0.05579 0.05625 0.05696 0.05715 0.06071 0.06092 0.06293 0.06509 0.06879 0.07073 0.07486 0.07776 0.07828 0.07964 0.08052 0.08245 0.08537 0.08726 0.08963 0.09128 0.09338 0.09510 0.10304 0.10765 0.11352 0.12563 0.12953 0.13644 0.13810 0.14160 0.14617 0.15709 0.15835 0.15910 0.15963 0.16010 0.16023 0.16049 0.16217 0.16373 0.17062 0.17593 0.18053 0.18737 0.19740 0.19859 0.21283 0.22104 0.22477 0.24162 0.25625 0.26165 0.26489 0.26808 0.27119 0.27452 0.27940 0.27990 0.28467 0.28505 0.28710 0.29024 0.29048 0.29244 0.29412 0.29756 0.30795 0.31154 0.32276 0.33129 0.33467 0.33850 0.33881 0.33929 0.33968 0.34005 0.34016 0.34027 0.34038 0.34050 0.34060 0.34076 0.34131 0.34153 0.34181 0.34215 0.34229 0.34279 0.34307 0.34365 0.34461 0.34515 0.34553 0.35077 0.37342 0.41805 0.48049 0.52458 0.52709 0.53879 0.91758 RFO step: Lambda=-2.00851204D-07. 1 2 3 0.00128303 0.00000127 0.00000000 0.00000443 0.00000436 0.00000436 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 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 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 2.77595 1.88105 2.37263 2.78938 1.87300 2.95645 2.98195 2.94615 2.10687 2.90907 2.92245 2.09768 2.95293 2.93919 2.10702 2.91029 2.88935 2.95236 2.91755 2.96552 2.95054 2.93494 2.08968 2.09068 2.09428 2.09095 2.92587 2.08292 2.08926 2.85816 2.09547 2.10385 2.57130 2.88198 2.92069 2.09799 2.09068 2.94986 2.09960 2.08315 2.08722 2.08810 2.07924 2.08500 2.08773 2.08881 2.90628 2.08733 2.09606 2.90939 2.09193 2.09689 2.10499 1.87453 1.89837 1.95422 1.97297 1.83984 1.96747 1.85148 1.86640 1.90875 1.91798 1.90640 1.93209 1.91166 1.88669 1.97616 2.09182 1.85470 1.82825 1.84384 1.85161 1.89938 1.73236 1.98272 2.03882 1.94807 1.85501 1.92471 1.89195 1.94830 1.88657 1.89940 1.91192 1.99759 1.91532 1.90813 1.89590 1.89061 1.85047 1.91766 1.90234 1.93884 1.92208 1.91984 1.86234 1.81389 1.97101 1.94497 1.91287 1.93692 1.88424 1.96799 1.91955 1.90967 1.91204 1.91069 1.83948 2.14367 2.03938 2.10009 1.98954 1.88991 1.91202 1.89855 1.90452 1.86521 2.24224 2.14236 1.89461 1.91795 1.90559 1.91642 1.83153 1.97397 1.91594 1.94060 1.96188 1.91364 1.87611 1.88523 1.88382 2.18015 2.03378 2.06924 1.94487 1.93716 1.94583 1.86943 1.87172 1.89158 1.96018 1.92642 1.93899 1.91136 1.86200 1.86123 1.92892 1.93796 1.91080 1.89452 1.92417 1.86652 1.85053 1.95714 1.91677 1.92836 1.91045 1.89998 2.75910 0.75912 -1.34223 3.12170 1.01574 -1.09911 -3.09233 1.06662 -1.00040 -0.84729 -2.97153 1.24463 1.18543 -0.93881 -3.00583 -0.79149 -2.85364 1.32219 -3.03942 1.18162 -0.92575 1.20680 -0.85535 -2.96271 0.85088 -1.28556 2.97496 3.08905 0.95261 -1.07005 -1.16606 2.98068 0.95802 0.98477 -3.12627 -1.03150 3.10048 -1.01056 1.08421 -1.10392 1.06823 -3.12019 -0.75584 -2.89552 1.37497 -2.86608 1.27742 -0.73528 1.32330 -0.81638 -2.82908 -1.08397 3.05979 1.09785 2.89000 0.75058 -1.21137 0.93875 -1.20067 3.12057 -2.87545 1.33608 -0.78838 -0.63426 -2.70592 1.45281 1.31142 -0.76024 -2.88469 1.00424 -1.10338 3.13264 2.94627 0.83865 -1.20851 -1.19775 2.97782 0.93065 2.45071 -0.59599 0.41456 -2.63214 -1.77213 1.46436 -1.13282 0.97146 3.06683 1.02266 3.12694 -1.06087 -3.01936 -0.91507 1.18030 0.25184 -2.90076 2.31729 -0.83532 -1.89075 1.23983 2.97340 0.85792 -1.17030 0.88715 -1.22833 3.02663 -1.18003 2.98768 0.95946 -2.96528 -0.88336 1.22727 -0.83695 1.24497 -2.92759 1.22225 -2.97902 -0.86839 -0.92541 1.17026 -3.06508 1.22155 -2.96597 -0.91812 -3.05906 -0.96339 1.08445 -1.79628 0.25047 2.33852 0.31485 2.36159 -1.83354 2.39437 -1.84208 0.24598 0.23105 -2.90626 2.37493 -0.76238 -1.89918 1.24669 0.03148 -3.11448 -3.09873 0.03850 0.89090 3.02922 -1.19307 -2.26142 -0.12309 1.93781 -1.00428 1.09920 -3.12701 1.10640 -3.07332 -1.01634 3.13532 -1.04439 1.01258 -0.77197 -2.82713 1.32967 2.28131 0.22614 -1.90024 -3.05653 -0.93204 1.16008 1.07984 -3.07885 -0.98673 -0.92814 1.19635 -2.99471 3.05223 0.99194 -1.10647 0.92300 -1.13729 3.04749 -1.11613 3.10677 1.00836 0.00002 0.00000 0.00018 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00013 0.00000 -0.00002 0.00000 -0.00012 -0.00005 0.00001 -0.00001 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-0.00013 0.00004 -0.00006 0.00007 0.00004 -0.00012 0.00002 0.00005 -0.00005 0.00044 0.00002 -0.00010 -0.00008 -0.00029 -0.00018 -0.00015 -0.00011 -0.00045 0.00027 0.00056 -0.00001 -0.00010 0.00006 0.00006 -0.00002 0.00002 0.00019 -0.00009 0.00005 0.00001 -0.00010 -0.00008 0.00029 -0.00011 0.00008 0.00001 -0.00018 -0.00009 -0.00034 0.00009 0.00003 0.00022 -0.00013 0.00012 0.00004 -0.00002 0.00003 0.00002 -0.00004 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00005 -0.00001 -0.00009 -0.00024 0.00028 -0.00006 -0.00025 -0.00043 0.00007 0.00021 0.00047 -0.00012 -0.00007 0.00037 0.00004 -0.00015 -0.00009 0.00004 -0.00002 -0.00002 -0.00003 0.00002 0.00006 -0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00004 -0.00001 -0.00003 -0.00001 -0.00005 -0.00002 0.00001 0.00000 0.00005 0.00001 0.00000 0.00005 -0.00002 -0.00001 0.00001 -0.00003 -0.00078 -0.00069 -0.00085 -0.00034 -0.00036 -0.00034 -0.00039 -0.00025 -0.00038 -0.00031 -0.00017 -0.00030 -0.00028 -0.00014 -0.00027 0.00009 0.00009 0.00009 0.00004 0.00004 0.00004 0.00007 0.00007 0.00007 -0.00019 -0.00027 -0.00015 -0.00007 -0.00015 -0.00003 -0.00020 -0.00028 -0.00016 0.00043 0.00063 0.00055 0.00041 0.00061 0.00052 0.00041 0.00061 0.00053 0.00025 0.00021 0.00024 0.00036 0.00032 0.00035 0.00037 0.00033 0.00036 0.00005 0.00070 0.00018 -0.00041 0.00025 -0.00028 -0.00001 0.00065 0.00012 -0.00121 -0.00131 -0.00155 -0.00103 -0.00113 -0.00138 -0.00128 -0.00138 -0.00163 -0.00051 -0.00063 -0.00049 -0.00107 -0.00120 -0.00106 -0.00043 -0.00055 -0.00041 0.00013 0.00075 0.00064 0.00126 0.00014 0.00076 -0.00130 -0.00139 -0.00129 -0.00142 -0.00150 -0.00140 -0.00139 -0.00147 -0.00137 0.00008 0.00019 -0.00002 0.00010 0.00003 0.00014 -0.00013 -0.00008 -0.00006 -0.00009 -0.00003 -0.00002 -0.00010 -0.00005 -0.00003 0.00019 0.00015 0.00021 0.00019 0.00015 0.00021 0.00026 0.00022 0.00028 0.00042 0.00047 0.00025 0.00044 0.00049 0.00028 0.00030 0.00035 0.00013 0.00179 0.00151 0.00224 0.00181 0.00153 0.00227 0.00203 0.00174 0.00248 -0.00007 -0.00023 -0.00006 -0.00022 -0.00010 -0.00026 -0.00010 0.00006 -0.00022 -0.00006 -0.00001 -0.00002 0.00000 0.00010 0.00009 0.00011 0.00002 -0.00004 -0.00003 -0.00002 -0.00007 -0.00007 -0.00003 -0.00008 -0.00007 -0.00090 -0.00074 -0.00129 -0.00147 -0.00131 -0.00186 -0.00019 -0.00014 -0.00017 -0.00020 -0.00014 -0.00018 -0.00017 -0.00011 -0.00015 0.00013 0.00011 0.00012 0.00019 0.00017 0.00018 0.00015 0.00012 0.00014 2.77610 1.88114 2.37294 2.78946 1.87298 2.95649 2.98201 2.94610 2.10682 2.90906 2.92246 2.09765 2.95373 2.93913 2.10693 2.91033 2.88884 2.95211 2.91758 2.96551 2.95048 2.93498 2.08968 2.09069 2.09423 2.09099 2.92588 2.08294 2.08915 2.85817 2.09547 2.10384 2.57131 2.88196 2.92075 2.09798 2.09069 2.94996 2.09954 2.08314 2.08719 2.08812 2.07924 2.08501 2.08773 2.08882 2.90629 2.08734 2.09606 2.90937 2.09192 2.09689 2.10497 1.87454 1.89837 1.95432 1.97293 1.83985 1.96748 1.85134 1.86644 1.90869 1.91805 1.90644 1.93197 1.91168 1.88674 1.97610 2.09226 1.85471 1.82815 1.84375 1.85132 1.89920 1.73220 1.98262 2.03837 1.94833 1.85557 1.92469 1.89185 1.94836 1.88663 1.89937 1.91194 1.99778 1.91522 1.90818 1.89591 1.89050 1.85039 1.91794 1.90223 1.93892 1.92210 1.91966 1.86225 1.81355 1.97110 1.94500 1.91310 1.93679 1.88437 1.96804 1.91953 1.90970 1.91206 1.91065 1.83945 2.14367 2.03936 2.10010 1.98955 1.88990 1.91202 1.89851 1.90457 1.86520 2.24215 2.14212 1.89489 1.91789 1.90534 1.91599 1.83160 1.97418 1.91642 1.94048 1.96181 1.91401 1.87614 1.88508 1.88373 2.18019 2.03376 2.06922 1.94484 1.93719 1.94589 1.86940 1.87169 1.89158 1.96017 1.92643 1.93903 1.91135 1.86198 1.86122 1.92887 1.93793 1.91082 1.89452 1.92423 1.86653 1.85053 1.95718 1.91675 1.92835 1.91047 1.89995 2.75832 0.75843 -1.34308 3.12136 1.01538 -1.09944 -3.09272 1.06637 -1.00078 -0.84761 -2.97170 1.24433 1.18515 -0.93895 -3.00610 -0.79140 -2.85355 1.32228 -3.03938 1.18166 -0.92570 1.20687 -0.85528 -2.96264 0.85069 -1.28583 2.97481 3.08898 0.95246 -1.07008 -1.16626 2.98040 0.95786 0.98520 -3.12564 -1.03095 3.10089 -1.00995 1.08473 -1.10351 1.06884 -3.11966 -0.75559 -2.89531 1.37521 -2.86573 1.27774 -0.73493 1.32367 -0.81605 -2.82872 -1.08393 3.06049 1.09802 2.88959 0.75082 -1.21165 0.93874 -1.20003 3.12069 -2.87666 1.33477 -0.78993 -0.63529 -2.70705 1.45144 1.31014 -0.76162 -2.88632 1.00373 -1.10401 3.13215 2.94520 0.83746 -1.20957 -1.19818 2.97727 0.93024 2.45084 -0.59523 0.41520 -2.63088 -1.77199 1.46512 -1.13413 0.97007 3.06554 1.02124 3.12544 -1.06227 -3.02074 -0.91654 1.17893 0.25192 -2.90057 2.31727 -0.83522 -1.89072 1.23997 2.97327 0.85784 -1.17036 0.88706 -1.22836 3.02662 -1.18013 2.98763 0.95943 -2.96509 -0.88321 1.22748 -0.83675 1.24512 -2.92738 1.22251 -2.97880 -0.86811 -0.92499 1.17073 -3.06483 1.22199 -2.96548 -0.91785 -3.05877 -0.96305 1.08458 -1.79448 0.25197 2.34077 0.31666 2.36312 -1.83127 2.39639 -1.84034 0.24846 0.23098 -2.90649 2.37488 -0.76259 -1.89928 1.24643 0.03138 -3.11442 -3.09895 0.03844 0.89089 3.02920 -1.19306 -2.26132 -0.12300 1.93792 -1.00426 1.09916 -3.12704 1.10637 -3.07339 -1.01641 3.13529 -1.04447 1.01251 -0.77286 -2.82787 1.32838 2.27984 0.22483 -1.90210 -3.05672 -0.93217 1.15991 1.07964 -3.07899 -0.98691 -0.92831 1.19624 -2.99486 3.05236 0.99205 -1.10635 0.92320 -1.13712 3.04767 -1.11598 3.10689 1.00849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000017 0.009390 0.001283 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.221444e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 17 17 17 18 19 19 19 20 20 20 21 21 21 22 16 49 15 22 50 5 8 9 23 6 12 24 7 11 25 10 15 17 13 14 19 10 26 27 28 29 16 30 31 18 32 33 18 20 21 34 35 16 36 37 38 39 40 41 42 43 22 44 45 22 46 47 48 1.469 0.9954 1.2555 1.4761 0.9911 1.5645 1.578 1.559 1.1149 1.5394 1.5465 1.11 1.5626 1.5554 1.115 1.5401 1.529 1.5623 1.5439 1.5693 1.5614 1.5531 1.1058 1.1063 1.1082 1.1065 1.5483 1.1022 1.1056 1.5125 1.1089 1.1133 1.3607 1.5251 1.5456 1.1102 1.1063 1.561 1.1111 1.1024 1.1045 1.105 1.1003 1.1033 1.1048 1.1054 1.5379 1.1046 1.1092 1.5396 1.107 1.1096 1.1139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 22 5 5 5 8 8 9 4 4 4 6 6 12 5 5 5 7 7 11 6 6 6 10 10 15 4 4 4 13 13 14 4 4 4 10 10 26 7 7 7 9 9 28 6 6 6 16 16 30 5 5 5 18 18 32 8 8 18 8 8 8 21 21 34 2 2 7 1 1 1 11 11 15 7 7 7 37 37 38 12 12 13 8 8 8 41 41 42 13 13 13 22 22 44 14 14 14 22 22 46 3 3 3 20 20 21 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 49 50 8 9 23 9 23 23 6 12 24 12 24 24 7 11 25 11 25 25 10 15 17 15 17 17 13 14 19 14 19 19 10 26 27 26 27 27 9 28 29 28 29 29 16 30 31 30 31 31 18 32 33 32 33 33 18 20 20 21 34 35 34 35 35 7 16 16 11 15 36 15 36 36 37 38 39 38 39 39 13 40 40 41 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 20 21 48 21 48 48 107.4026 108.7688 111.9687 113.0426 105.4153 112.7275 106.0817 106.937 109.3632 109.8924 109.2286 110.7007 109.53 108.0995 113.2255 119.8526 106.2663 104.7512 105.644 106.0895 108.8265 99.2567 113.6018 116.8156 111.6161 106.2844 110.2777 108.4005 111.6292 108.0925 108.8274 109.5451 114.4533 109.7395 109.3275 108.6268 108.3239 106.024 109.8738 108.9961 111.0874 110.1272 109.999 106.7043 103.9285 112.9306 111.4386 109.5996 110.9775 107.9593 112.7578 109.9819 109.4163 109.5518 109.4744 105.3942 122.823 116.8478 120.3262 113.9923 108.2838 109.5509 108.7788 109.1208 106.8687 128.4709 122.7482 108.5531 109.8906 109.1825 109.8027 104.939 113.1002 109.7755 111.188 112.4074 109.6436 107.4929 108.0157 107.9351 124.9136 116.5271 118.5589 111.4328 110.9912 111.4877 107.1104 107.2419 108.3793 112.31 110.3755 111.0961 109.5131 106.685 106.6408 110.5189 111.0368 109.481 108.548 110.2469 106.9435 106.0276 112.1356 109.8228 110.4868 109.461 108.8607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 49 49 49 50 50 50 8 8 8 9 9 9 23 23 23 5 5 5 9 9 9 23 23 23 5 5 5 8 8 8 23 23 23 4 4 4 12 12 12 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 11 11 11 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 15 15 15 17 17 17 6 6 10 10 17 17 6 6 6 10 10 10 15 15 15 4 4 14 14 19 19 4 4 4 13 13 13 19 19 19 4 4 4 13 13 13 14 14 14 4 4 4 26 26 26 27 27 27 6 6 6 30 30 30 31 31 31 5 5 32 32 33 33 8 8 20 20 8 8 8 18 18 18 8 8 8 34 34 34 35 35 35 2 2 2 7 7 7 13 13 13 44 44 44 45 45 45 14 14 14 46 46 46 47 47 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 16 16 16 22 22 22 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 11 15 36 20 21 48 6 12 24 6 12 24 6 12 24 13 14 19 13 14 19 13 14 19 10 26 27 10 26 27 10 26 27 7 11 25 7 11 25 7 11 25 18 32 33 18 32 33 18 32 33 10 15 17 10 15 17 10 15 17 16 30 31 16 30 31 16 30 31 9 28 29 9 28 29 9 28 29 2 16 2 16 2 16 37 38 39 37 38 39 37 38 39 18 20 18 20 18 20 21 34 35 21 34 35 21 34 35 41 42 43 41 42 43 41 42 43 7 28 29 7 28 29 7 28 29 1 15 36 1 15 36 1 15 36 13 40 13 40 13 40 12 40 12 40 22 44 45 22 44 45 22 46 47 22 46 47 22 46 47 1 11 36 1 11 36 3 21 48 3 21 48 3 21 48 3 20 48 3 20 48 3 20 158.0849 43.4941 -76.9041 178.86 58.1977 -62.9742 -177.1774 61.1127 -57.319 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-175.2714 -55.1983 62.1344 -102.919 14.3507 133.9875 18.0394 135.3092 -105.054 137.1871 -105.5431 14.0937 13.2383 -166.5164 136.0737 -43.681 -108.815 71.4302 1.8036 -178.4463 -177.5443 2.2058 51.0446 173.5615 -68.3577 -129.5696 -7.0526 111.0281 -57.5408 62.9794 -179.1647 63.3918 -176.088 -58.2321 179.6407 -59.8392 58.0168 -44.2305 -161.9827 76.1845 130.7093 12.9571 -108.8757 -175.1265 -53.4017 66.4678 61.8702 -176.4051 -56.5356 -53.1786 68.5461 -171.5844 174.88 56.8341 -63.396 52.8841 -65.1617 174.6082 -63.9495 178.0046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:19,17,18,12,21,9,14,10,20,11,13,22,5,4,6,16,15,8,7,3,1,2/CRV:3.3,11.3,17.3,22.1/rA:50OO1OCCCCCCCCCC3CC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s7s9;s6;s5;s8;s8;s2s7;s1s11s15;s7;s12s13;s8;s13;s14;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.923477 0.000000 10.771323 10.967203 0.000000 5.466341 5.221267 5.755939 0.000000 4.578743 4.842317 6.579325 1.558327 0.000000 3.122318 3.460512 7.983145 2.517404 1.531275 0.000000 3.475585 2.432449 8.718684 2.987693 2.548496 1.540607 0.000000 6.951971 6.749728 4.316993 1.581053 2.593840 3.933629 4.438498 0.000000 5.586694 4.512941 6.763203 1.555233 2.595443 2.915475 2.521673 2.632492 0.000000 4.453226 3.014597 8.183818 2.596700 3.006446 2.472966 1.525226 4.012991 1.538812 0.000000 2.425386 3.586592 9.110511 3.956773 2.641733 1.528266 2.426026 5.228261 4.382868 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69.1657 8.7982 23.4778 0.2933 -1761.8723 -1411.1853 -374.8552 57.6567 -22.4492 -3.8596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:19,17,18,12,21,9,14,10,20,11,13,22,5,4,6,16,15,8,7,3,1,2/CRV:3.3,11.3,17.3,22.1/rA:50OO1OCCCCCCCCCC3CC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s7s9;s6;s5;s8;s8;s2s7;s1s11s15;s7;s12s13;s8;s13;s14;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.890388 0.000000 11.137528 11.068811 0.000000 5.728085 5.256679 5.833747 0.000000 4.778244 4.909080 6.651648 1.564488 0.000000 3.314797 3.498945 8.075521 2.532676 1.539414 0.000000 3.612627 2.510520 8.817280 3.008049 2.590141 1.562624 0.000000 7.206825 6.795903 4.391213 1.577982 2.604757 3.949650 4.459489 0.000000 5.843169 4.582313 6.830725 1.559036 2.605306 2.935752 2.531824 2.611811 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0.000000 4.496658 3.013834 8.419178 2.932702 3.449455 2.770062 2.170510 4.389909 2.196566 1.108248 4.055481 4.589885 5.427696 4.721880 2.785563 4.002567 3.513293 5.473796 5.159668 6.796604 6.266421 6.965732 2.763648 4.151220 2.420678 3.092161 2.479337 0.000000 5.295310 3.079266 8.990931 3.560639 4.058939 3.503213 2.195972 4.800639 2.193600 1.106483 4.645390 5.501076 6.086793 5.204996 2.972411 4.429944 2.775392 6.321106 5.040203 7.399587 6.686556 7.617592 3.886611 4.331219 3.678365 2.464899 2.521649 1.776922 0.000000 2.470733 4.377704 9.295379 4.471196 3.122679 2.229337 3.431114 5.661591 5.151790 4.640190 1.102236 3.071639 5.570715 6.876399 3.311233 2.181081 4.167151 4.565588 6.339012 7.004401 8.103943 7.974172 4.509271 3.558662 2.421481 5.601879 6.094750 4.675555 5.538146 0.000000 3.322419 4.324428 9.315245 4.341979 2.886854 2.213253 2.921205 5.415452 4.771283 4.360841 1.105590 3.377551 5.534978 6.807369 3.111436 2.201187 2.954367 4.750675 5.649531 6.961145 8.010341 8.047654 4.802119 2.747817 3.079814 4.868238 5.849087 4.808240 5.093378 1.785708 0.000000 5.106726 6.294066 6.949773 3.502092 2.189355 2.896653 4.337379 3.971543 4.778592 5.124483 2.965776 1.108876 3.332321 5.340930 5.098700 4.503949 4.768736 2.154003 4.617166 4.580887 6.211277 5.788531 3.736902 2.418130 3.289754 5.079453 5.649777 5.356466 6.149581 2.723188 2.924966 0.000000 4.775729 5.848211 6.648743 2.943263 2.185363 2.643617 4.137196 3.679113 4.284532 4.547946 3.218288 1.113311 3.192253 4.676198 4.829565 4.504524 5.085586 2.156336 4.829952 4.512774 5.698373 5.333040 2.634873 3.072182 2.399713 4.943366 4.945441 4.433780 5.651645 2.871286 3.735116 1.767624 0.000000 7.865432 7.340603 4.179534 2.669105 4.046292 4.998997 5.457882 2.188237 3.360907 4.558064 6.453324 4.265297 2.823438 1.110209 6.694708 7.348323 6.262742 3.717150 3.506426 3.354996 2.173956 2.791527 2.271321 4.672650 4.743018 4.011605 2.938781 4.453487 5.283047 6.689729 6.902135 5.348955 4.341019 0.000000 8.345426 7.289593 4.666033 2.837892 4.345355 5.295461 5.312330 2.201964 2.820498 4.246067 6.805704 5.044168 3.483098 1.106341 6.698764 7.578708 5.772910 4.600630 2.748050 3.968642 2.175538 3.489549 3.032664 4.647512 5.317293 3.072213 2.180885 4.473142 4.678220 7.298870 7.098644 6.043899 5.394594 1.780279 0.000000 2.120894 2.919742 11.295303 5.761308 4.644959 3.321054 3.169819 7.128292 5.670472 4.617429 2.231942 5.379815 7.535975 8.307628 2.201085 1.111062 3.338850 6.843829 7.403369 9.033684 9.692133 9.934219 6.051622 4.706100 3.809602 5.845676 6.641793 4.894141 5.007919 2.866187 2.393350 5.124129 5.411282 8.280437 8.377643 0.000000 5.438687 4.374582 8.367480 3.291244 2.897930 2.923670 2.213814 4.123117 2.775245 2.822030 3.611848 4.345132 5.067688 5.294824 3.451738 4.064267 1.102355 5.136731 3.710707 6.366448 6.516809 7.140417 4.236583 2.313308 3.892639 2.184066 3.775813 3.865489 3.090990 4.627750 3.343446 4.576562 5.026884 5.771251 5.126814 4.284742 0.000000 4.307900 3.669266 9.746990 4.417154 3.510663 2.872335 2.230777 5.493601 4.090368 3.538681 2.752583 4.725862 6.171161 6.753024 2.680908 2.840104 1.104511 5.868543 5.293799 7.570309 8.031813 8.480117 5.153336 3.055432 3.876638 3.804387 5.138393 4.371909 3.811150 3.824267 2.327787 4.643013 5.245066 7.059222 6.689520 2.712000 1.779635 0.000000 5.065027 3.285336 9.922397 4.483618 4.179128 3.557520 2.196018 5.584468 3.547310 2.816725 4.003125 5.649231 6.637471 6.537516 2.766890 3.739746 1.104974 6.644609 5.315590 7.992969 7.885256 8.634671 5.203081 3.880223 4.334980 3.154286 4.379926 3.773651 2.573630 5.100251 3.925233 5.868792 6.095696 6.871637 6.186956 3.765910 1.785945 1.786776 0.000000 7.276147 8.216658 4.841610 3.957691 3.536157 4.757781 6.095695 3.541425 5.500753 6.358601 5.311465 2.232644 2.119789 4.515642 7.108958 6.792950 6.596128 1.100286 4.409620 2.680032 4.828608 3.901528 3.974016 3.835790 4.857773 5.847337 6.023413 6.479084 7.396389 5.037029 5.362909 2.492726 2.655855 4.495523 5.517146 7.524487 6.120887 6.727935 7.640742 0.000000 8.889193 8.347910 4.148259 3.557508 4.165807 5.582125 5.887870 2.216795 4.110070 5.577243 6.692226 4.595604 2.691687 2.898643 7.397342 7.836434 5.696286 3.808098 1.103335 2.805493 2.921600 3.406882 4.362866 3.770928 6.103473 3.689288 4.327604 6.218616 6.118848 7.177437 6.495582 5.165517 5.481363 3.920326 3.212804 8.381484 4.693913 6.246158 6.337372 4.512134 0.000000 7.420126 6.915434 5.628881 2.782218 2.907625 4.187612 4.419553 2.212292 3.236870 4.445798 5.158978 3.690489 2.874579 3.524546 5.893323 6.256378 4.044778 3.485751 1.104781 3.733370 4.198870 4.628928 3.830999 2.220484 4.925146 2.677598 3.874553 5.239704 5.017501 5.770736 4.859951 4.106725 4.673879 4.353336 3.730776 6.705299 3.036446 4.499934 4.771272 4.363961 1.776273 0.000000 8.182550 7.132348 5.398866 2.947040 3.844312 4.945952 4.812902 2.219012 2.809779 4.257148 6.211947 4.810012 3.493479 2.736035 6.337399 7.074733 4.592181 4.500219 1.105351 4.113444 3.421175 4.412946 3.860725 3.515222 5.472952 2.175974 2.951841 5.005066 4.590872 6.896892 6.124492 5.494832 5.583414 3.728736 2.463981 7.611267 3.629007 5.363064 5.023029 5.451644 1.778236 1.792324 0.000000 9.260978 9.729210 2.657157 4.712415 4.945260 6.382739 7.446374 3.549693 6.093466 7.328935 7.243212 4.116060 2.172318 3.945376 8.690525 8.666922 7.822360 2.603951 4.186021 1.104567 3.484628 2.172592 4.788749 5.097743 6.486562 6.304101 6.301537 7.505258 8.242655 7.150661 7.255824 4.602205 4.596268 4.151426 5.000515 9.410654 7.112921 8.152906 8.751334 2.304055 3.786422 4.564306 5.161358 0.000000 9.551681 9.578942 2.541700 4.433623 4.853369 6.385102 7.147638 2.964718 5.528064 6.937102 7.365659 4.535544 2.184924 3.408579 8.552166 8.721535 7.241254 3.184606 2.968614 1.109186 2.797337 2.138943 4.852347 4.717915 6.700837 5.457543 5.706711 7.331605 7.696132 7.531128 7.238886 5.046986 5.281365 4.070930 4.247170 9.370118 6.359964 7.652496 8.060441 3.371807 2.245433 3.452265 3.867814 1.775407 0.000000 10.086829 9.415899 2.689120 4.372361 5.494090 6.838246 7.152750 2.904963 4.874186 6.414819 8.167093 5.738207 3.335183 2.200584 8.629330 9.240447 7.327326 4.694155 2.861000 2.794917 1.107004 2.163346 4.714551 5.508987 7.022236 4.800087 4.563118 6.765386 6.922396 8.540696 8.223575 6.561744 6.313968 3.103374 2.527748 9.961703 6.445210 8.055212 7.878717 5.272789 2.341487 3.904158 3.024594 3.804989 2.607531 0.000000 10.275706 9.588007 2.802200 4.728155 6.058136 7.232616 7.576010 3.559569 5.204960 6.616808 8.660576 6.205125 3.966300 2.182641 8.939735 9.635130 8.070503 5.213274 4.137198 3.495407 1.109625 2.187236 4.665915 6.375762 7.142205 5.457657 4.619185 6.689077 7.137503 8.938558 8.931635 7.177452 6.490515 2.491575 2.493581 10.487411 7.349050 8.885881 8.590788 5.752802 3.928859 5.211996 4.207133 4.332660 3.798878 1.781203 0.000000 9.490161 9.527616 2.129499 4.510776 5.401467 6.645420 7.481580 3.436379 5.631027 6.889461 7.849977 4.923608 2.846157 2.792915 8.716619 9.036625 8.155199 3.694280 4.507361 2.178890 2.172537 1.113915 4.207526 5.877514 6.445725 6.088428 5.413329 6.825889 7.712905 7.834337 8.151222 5.804415 5.053858 2.587501 3.789426 9.941925 7.533080 8.757545 8.927918 3.864024 4.320292 5.306934 5.114993 2.484029 3.066193 3.079943 2.497955 0.000000 0.995409 2.451742 11.769056 6.221269 5.442725 3.920796 3.879246 7.757541 6.121010 4.816639 3.293610 5.992429 8.173939 8.618673 2.498115 2.005833 4.839469 7.462197 8.440863 9.683256 10.088738 10.325708 6.075823 5.965663 3.672764 6.676890 6.842248 4.524427 5.231111 3.435769 4.121538 6.008022 5.564388 8.283465 8.683598 2.477469 5.810975 4.685609 5.147811 8.118591 9.470205 8.006573 8.610659 10.023274 10.255313 10.590674 10.706711 10.079556 0.000000 11.711668 11.512794 0.991148 6.343330 7.311201 8.676922 9.342817 4.950212 7.220829 8.655344 9.905507 6.973444 4.539659 4.120194 10.704716 11.115018 9.768398 5.606728 5.420575 3.281164 2.673008 2.025494 6.282198 7.537243 8.625125 7.414826 6.869910 8.741416 9.322925 9.988836 10.059300 7.754183 7.298583 4.351151 4.805935 11.946057 8.972986 10.406340 10.451453 5.677121 4.797757 6.327032 5.857845 3.570295 3.459323 2.932812 2.558053 2.409524 12.292569 0.000000 0.7247472 0.1420292 0.1302000 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= 266 266 266 266 266 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 88956 LenC2= 15767 LenP2D= 50279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.31D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 265 265 265 265 266 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -964.661525937775 -964.847988682047 -0.186462744271 -965.090527029871 -0.242538347824 -964.372308399903 0.718218629969 -965.090756462239 -0.718448062336 -965.172930029995 -0.082173567756 -965.173225806861 -0.000295776867 -965.173376499708 -0.000150692847 -965.173383466183 -0.000006966475 -965.173554024241 -0.000170558058 -965.173554418850 -0.000000394609 -965.173554613954 -0.000000195104 -965.173555041282 -0.000000427328 -965.173555071455 -0.000000030173 -965.173555073158 -0.000000001703 -965.173555073353 -0.000000000195 -965.173555073402 -0.000000000049 -965.173555073 17 9.615537072329e+02 -6.195311172041e+03 2.295213265620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.34451469e+00 -1.32052792e-01 1.26841345e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031394217 0.018678070 -0.020759191 -0.031993086 -0.029280344 -0.017779992 0.024858851 0.013709219 0.017657081 0.001511984 -0.000536734 0.005214932 0.002311810 0.000954984 -0.009256388 0.014147272 0.001890813 0.015001545 0.004799351 0.005828795 -0.011058096 -0.005124998 -0.002804279 -0.001244271 0.002226234 0.003980580 0.003168810 -0.000952739 -0.006523332 -0.001737771 0.004631978 0.005760556 0.008409382 -0.000132384 -0.002009726 0.004550946 0.004864723 -0.005626216 -0.005224983 0.000047626 -0.001313413 -0.001629349 0.009854809 -0.007135581 0.016913148 0.018656301 0.002254091 0.024478786 -0.001411093 0.000840600 0.004837599 -0.005581115 0.004507901 0.000737002 0.000523674 -0.002517547 0.001930427 0.001003964 0.002674359 0.000404819 -0.005539277 -0.001515987 -0.000302203 -0.012424793 -0.006858750 0.004145399 0.002375159 0.004303680 -0.007087212 0.000241570 -0.001635042 0.008054911 0.001956107 -0.003869029 -0.009257727 0.002016486 -0.002591208 0.007397105 0.004363523 -0.003976465 -0.003768664 -0.002260890 0.003167328 -0.006486887 -0.002445315 -0.006010730 0.000861523 -0.002807291 0.006470124 -0.000148049 0.001249196 0.001807428 0.006904830 -0.004276103 0.006653282 0.002915185 -0.005957881 0.003089892 -0.008473011 -0.004077548 0.003519821 -0.006016934 -0.004334222 -0.005741484 0.001401922 -0.009623039 0.003179495 -0.003427337 0.006088886 0.000101622 0.001541523 -0.002516212 0.005266711 0.003868112 -0.002476121 -0.005098983 -0.001980146 0.005114588 0.006907061 -0.000071105 0.005826205 0.002121273 0.000729429 -0.004378700 0.003657490 0.003439702 -0.002351473 -0.006989099 -0.000775036 -0.001386751 0.005525121 -0.001484368 0.005747119 -0.006601938 0.004875659 0.002625871 0.001430377 0.007351543 0.003066296 -0.004392941 -0.007323301 -0.009714157 0.003161569 -0.009794990 0.011047129 -0.000252352 -0.012639896 0.012002694 -0.008161059 -0.009064413 0.031993086 0.008275139 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -965.197852630094 -965.197925922843 -0.000073292749 -965.197920256400 0.000005666443 -965.197927368034 -0.000007111634 -965.198113723581 -0.000186355548 -965.198114511892 -0.000000788311 -965.198114391615 0.000000120277 -965.198114667377 -0.000000275762 -965.198114705241 -0.000000037864 -965.198114706368 -0.000000001127 -965.198114706495 -0.000000000126 -965.198114706490 0.000000000005 -965.198114706475 0.000000000015 -965.198114706 13 9.602563677269e+02 -6.147818695270e+03 2.272475973644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.773143 -18.762555 -18.754468 -9.991249 -9.958744 -9.946907 -9.923211 -9.918394 -9.908434 -9.904304 -9.903547 -9.901211 -9.901155 -9.900710 -9.897869 -9.897643 -9.896637 -9.895841 -9.894883 -9.891654 -9.890256 -9.885712 -0.969498 -0.926519 -0.921308 -0.796154 -0.773186 -0.728790 -0.718760 -0.696021 -0.681433 -0.663050 -0.642678 -0.623049 -0.612295 -0.600498 -0.568566 -0.553288 -0.548957 -0.512351 -0.510063 -0.496249 -0.475678 -0.465290 -0.459909 -0.439529 -0.428314 -0.424005 -0.421033 -0.406949 -0.401836 -0.397329 -0.387919 -0.386632 -0.376454 -0.368845 -0.365501 -0.356825 -0.354282 -0.351452 -0.347050 -0.338628 -0.338086 -0.334664 -0.325117 -0.319953 -0.317209 -0.312893 -0.310478 -0.306129 -0.299154 -0.290310 -0.288948 -0.285123 -0.281518 -0.271001 -0.267420 -0.253718 -0.246903 -0.229761 -0.215069 -0.202264 -0.200521 -0.080697 -0.012455 0.043616 0.052270 0.062487 0.071820 0.078534 0.080443 0.090450 0.096661 0.102475 0.103242 0.106895 0.114347 0.117157 0.118307 0.122459 0.126275 0.130170 0.131775 0.134475 0.137897 0.143368 0.147031 0.150737 0.152728 0.158017 0.161777 0.170668 0.171586 0.174330 0.180582 0.184786 0.188547 0.192114 0.196848 0.198579 0.203287 0.204273 0.213011 0.222886 0.224932 0.227102 0.232395 0.236906 0.243920 0.245486 0.250481 0.253294 0.260646 0.268613 0.278670 0.280345 0.293047 0.300584 0.305111 0.311892 0.316287 0.319072 0.327687 0.335072 0.341850 0.344437 0.353493 0.356534 0.362909 0.366224 0.373713 0.381404 0.389380 0.395464 0.400969 0.405636 0.413867 0.418334 0.423310 0.432836 0.433121 0.445187 0.452469 0.453575 0.463349 0.470938 0.478973 0.492065 0.495053 0.499189 0.510934 0.512464 0.516609 0.525836 0.534873 0.545153 0.560107 0.563309 0.569747 0.573677 0.587406 0.600585 0.611719 0.628772 0.635623 0.639129 0.650259 0.662140 0.681786 0.698640 0.705082 0.734866 0.740990 0.748682 0.805270 0.808375 0.810285 0.826527 0.837317 0.853248 0.862375 0.875695 0.889069 0.899782 0.905716 0.914975 0.923032 0.939832 0.957949 0.965099 0.970092 0.980123 0.987145 1.002135 1.012705 1.020733 1.027854 1.032355 1.044581 1.063755 1.067642 1.087291 1.099193 1.109153 1.117259 1.128445 1.135255 1.151224 1.159825 1.162581 1.171542 1.179410 1.182071 1.188827 1.203012 1.222674 1.238402 1.264362 1.291317 1.301031 1.316468 1.330468 1.352447 1.390851 1.415026 1.450491 1.471301 1.487535 1.514469 1.586522 1.639409 1.669508 1.766474 1.774842 22.391918 22.478005 22.540123 22.562691 22.582150 22.606623 22.610904 22.623008 22.646214 22.653205 22.663413 22.685355 22.689818 22.705138 22.713819 22.740992 22.747044 22.778687 22.795966 41.514935 41.526954 41.537015 29.116919 29.118367 29.118231 15.953746 15.958563 15.960517 15.956339 15.958585 15.956495 15.957029 15.957902 15.955940 15.955186 15.956031 15.956885 15.956989 15.956384 15.956423 15.956756 15.954956 15.955319 15.955673 2.591389 2.610994 2.520122 1.332884 1.375892 1.418343 1.390310 1.470850 1.520117 1.466395 1.497611 1.422826 1.432508 1.557843 1.451438 1.378555 1.483777 1.489334 1.364667 1.258540 1.429615 1.292090 1.288503 1.282678 1.230977 1.127555 1.242834 1.314271 1.155973 1.139076 1.191089 1.508857 1.118933 1.272416 1.208699 1.198937 1.467132 1.175368 1.252402 1.208705 1.266036 1.252245 1.526669 1.527947 1.347919 1.527459 1.317891 1.300588 1.271360 1.902422 1.375482 1.266489 1.620281 1.206272 1.822505 1.650484 1.509395 2.138118 2.127289 1.374289 2.127306 2.099647 1.431971 1.440632 1.536969 1.143100 1.204083 1.203384 1.197461 1.142572 1.151360 1.296658 1.119859 1.153924 1.223515 1.055315 1.211695 1.294747 1.222610 1.245000 1.421578 1.482380 1.271164 1.154289 1.408529 1.583971 1.405096 1.300314 1.359405 1.341126 1.431258 1.354623 1.327919 1.375057 1.405199 1.283029 1.445223 1.348355 1.432157 1.487651 1.342674 1.586360 1.461188 1.275471 1.548253 1.507115 1.435988 1.486784 1.910137 1.539793 1.627822 1.493868 1.712113 1.653130 1.307996 1.856509 1.756167 1.741763 1.515111 1.648810 1.669049 1.591645 1.675000 1.827825 1.719504 1.840136 1.828887 1.980904 2.071536 1.981667 2.243758 1.915294 2.371614 2.252872 2.231518 2.461195 2.065318 2.124119 2.110830 1.806128 2.073786 2.056538 2.375061 2.244083 2.094075 1.749518 2.268512 2.751756 2.179858 2.057905 1.897699 2.269257 2.248098 2.233877 1.873298 1.958086 2.338174 2.194717 2.311895 1.915665 2.037099 2.263227 2.028708 2.190741 2.397681 2.347814 2.115295 2.015017 2.038285 2.099742 2.180551 2.164131 2.643741 2.584484 2.368760 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13238 0.85943 0.94709 0.92465 1.19015 1.15737 1.08239 0.38502 0.44092 0.33220 1.13255 0.85913 0.97889 0.85861 1.16979 1.20690 0.98852 0.31983 0.35734 0.31132 1.13237 0.85943 0.94586 0.92404 0.97456 1.25186 1.20582 0.25881 0.46587 0.42785 1.17436 0.81396 0.71594 0.63137 0.85398 0.85791 0.89002 0.00462 0.04412 0.10421 1.17430 0.81393 0.71747 0.60190 0.85970 0.86240 0.89982 0.03812 0.04641 0.14564 1.17433 0.81393 0.71634 0.63694 0.87178 0.84125 0.90157 0.05851 0.01034 0.14155 1.17432 0.81380 0.71919 0.55422 0.85728 0.88215 0.85517 -0.07811 -0.02067 -0.07191 1.17437 0.81374 0.71324 0.64120 0.86030 0.85957 0.84758 -0.03032 -0.06380 -0.08022 1.17426 0.81411 0.71682 0.67179 0.86261 0.88177 0.91945 0.11066 0.17114 0.22509 1.17428 0.81413 0.71927 0.67221 0.86041 0.89974 0.90177 0.10570 0.17558 0.19555 1.17425 0.81415 0.72125 0.65262 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0.51676 0.26177 0.51267 0.26954 0.51308 0.26639 0.51043 0.23266 0.51433 0.26572 0.51332 0.26739 0.51002 0.27216 0.51359 0.27814 0.51624 0.26829 0.51327 0.26212 0.51224 0.24616 0.51286 0.25845 0.50979 0.25437 0.51601 0.26981 0.51350 0.25641 0.51256 0.26366 0.51284 0.26544 0.51331 0.24926 0.50947 0.26419 0.51239 0.26625 0.51383 0.29138 0.51681 0.28378 0.47993 0.16253 0.49061 0.17889 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.451590 -0.182886 -0.446466 -0.090491 -0.159699 -0.166537 0.314550 0.264341 -0.547695 -0.518639 -0.551480 -0.495781 0.488269 -0.515490 -0.006723 -0.135724 -0.798255 -0.481632 -0.832200 -0.655859 -0.475489 -0.042055 0.200603 0.244044 0.232984 0.224492 0.221475 0.217788 0.220537 0.256901 0.219947 0.219289 0.217822 0.208268 0.215475 0.224613 0.241604 0.228696 0.235844 0.214180 0.230091 0.223779 0.221724 0.237430 0.226339 0.221360 0.194791 0.199405 0.357547 0.330502 0.00000 5.65892029e-01 -5.74082899e-01 2.99784033e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4384 -1.4592 0.7620 2.1860 -152.8275 -136.6827 -131.0362 -9.2253 -17.4556 0.9503 -12.6454 3.4995 9.1459 -9.2253 -17.4556 0.9503 -11.5923 -0.2386 -10.0167 23.7461 -41.5917 -23.6368 -3.6023 0.0569 8.5488 5.4773 -8935.8502 -1550.5131 -688.5013 -349.9489 -510.7276 152.3641 6.3432 -20.4612 -4.0981 -1853.4713 -1444.6579 -391.0419 16.3400 -56.0448 9.4091 0 -965.1981147 2.758E-9 4.032E-5 -9.4015404,2.6017824,6.799758,-6.8587511,-12.9778081,0.7065435 C01 [X(C19H28O3)] 0.565892 -0.5740829 0.299784 @ -0.000046286 0.000006975 0.000019878 -0.000112738 -0.000089578 -0.000105610 0.000026759 0.000004003 -0.000006883 -0.000009004 -0.000016458 -0.000004242 0.000002550 -0.000021611 0.000000222 0.000097772 0.000168250 -0.000014311 -0.000212524 -0.000126439 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0.000006507 -0.000001051 -0.000004571 0.000001511 -0.000011480 -0.000025704 0.000025848 -0.000029658 -0.000002893 -0.000021957 -0.000012711 0.000002389 -0.000012056 -0.000010632 -0.000001565 -0.000012456 0.000019830 0.000001502 -0.000000893 0.000012358 0.000000756 -0.000011166 -0.000000835 0.000001344 -0.000012196 0.000000891 0.000002275 -0.000012444 -0.000004032 0.000004532 0.000000927 0.000012420 0.000001637 -0.000005581 0.000005437 -0.000002797 -0.000000959 -0.000009020 0.000003364 0.000000587 -0.000008927 -0.000001846 0.000005237 0.000010548 0.000005542 0.000017897 -0.000006238 -0.000002697 0.000002138 0.000011887 276.20149999999984 AuxInfo=1/0/N:19,17,18,12,21,9,14,10,20,11,13,22,5,4,6,16,15,8,7,3,1,2/CRV:3.3,11.3,17.3,22.1/rA:50OO1OCCCCCCCCCC3CC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s7s9;s6;s5;s8;s8;s2s7;s1s11s15;s7;s12s13;s8;s13;s14;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000102030 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H28O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:19,17,18,12,21,9,14,10,20,11,13,22,5,4,6,16,15,8,7,3,1,2/CRV:3.3,11.3,17.3,22.1/rA:50OO1OCCCCCCCCCC3CC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s7s9;s6;s5;s8;s8;s2s7;s1s11s15;s7;s12s13;s8;s13;s14;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25597.inp" -scrdir="/scratch/" chk=000102030-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102030 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000575 0.000088 0.051220 0.015270 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.342232e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1949.8882194125 276 640 276 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:19,17,18,12,21,9,14,10,20,11,13,22,5,4,6,16,15,8,7,3,1,2/CRV:3.3,11.3,17.3,22.1/rA:50OO1OCCCCCCCCCC3CC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s7s9;s6;s5;s8;s8;s2s7;s1s11s15;s7;s12s13;s8;s13;s14;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.890388 0.000000 11.137527 11.068811 0.000000 5.728085 5.256679 5.833747 0.000000 4.778244 4.909080 6.651648 1.564488 0.000000 3.314797 3.498945 8.075521 2.532676 1.539414 0.000000 3.612627 2.510521 8.817280 3.008048 2.590141 1.562624 0.000000 7.206825 6.795903 4.391212 1.577983 2.604757 3.949651 4.459489 0.000000 5.843169 4.582313 6.830725 1.559036 2.605306 2.935752 2.531824 2.611811 0.000000 4.710794 3.067751 8.268963 2.616745 3.050874 2.523247 1.540060 4.016460 1.553101 0.000000 2.470374 3.650144 9.227145 4.000264 2.678168 1.555355 2.469536 5.274821 4.424831 3.829374 0.000000 5.183936 6.008637 6.241046 2.546712 1.546494 2.538607 3.950764 3.063984 3.947194 4.436344 3.165405 0.000000 7.483787 7.641835 3.790120 2.561705 2.920614 4.390602 5.319732 1.543903 3.960018 5.173636 5.450771 2.548480 0.000000 8.174824 7.509254 3.855353 2.552649 3.941266 5.072773 5.413296 1.569285 3.133591 4.562549 6.521140 4.330520 2.520143 0.000000 2.470119 1.255540 10.186709 4.375596 3.790677 2.355467 1.528980 5.892478 3.938419 2.614209 2.465783 4.882577 6.626088 6.793195 0.000000 1.468969 2.476592 10.501389 4.933582 3.895117 2.444529 2.508654 6.371169 4.934908 3.877012 1.548306 4.601976 6.772981 7.470046 1.561000 0.000000 4.556732 3.370039 9.180994 3.710642 3.165276 2.614871 1.562324 4.835557 3.112090 2.566198 3.078150 4.592374 5.735404 5.950510 2.473515 3.168195 0.000000 6.677199 7.318121 4.819982 2.866991 2.547325 3.878647 5.116099 2.551955 4.403336 5.299629 4.652535 1.512474 1.360675 3.676325 6.227643 6.083386 5.629722 0.000000 7.901644 7.251748 4.815810 2.596957 3.267455 4.594315 4.805167 1.561361 3.042909 4.483225 5.777109 3.975222 2.525346 2.557331 6.322386 6.837060 4.671663 3.508909 0.000000 8.983022 9.138704 2.407822 3.959823 4.434470 5.915377 6.804414 2.614625 5.216679 6.553534 6.938945 3.938490 1.525080 2.958276 8.140237 8.289498 7.132066 2.504571 3.196440 0.000000 9.593274 9.040157 2.502342 3.958797 5.168149 6.450141 6.877833 2.612250 4.611234 6.084620 7.819835 5.289852 2.949099 1.545564 8.285759 8.881086 7.285617 4.253743 3.158311 2.528433 0.000000 9.719972 9.620009 1.476077 4.412386 5.298802 6.672499 7.413506 3.054830 5.460129 6.853134 7.880748 4.968406 2.543989 2.535195 8.757006 9.105834 7.882388 3.653780 3.791935 1.537935 1.539584 0.000000 5.614630 5.320273 5.860538 1.114905 2.148937 2.777365 3.424218 2.169729 2.164796 2.886730 4.235303 2.668568 2.829466 2.635703 4.556904 5.092574 4.464050 2.988227 3.518165 4.152535 4.054461 4.386648 0.000000 5.291543 5.300408 6.812911 2.196293 1.110042 2.178189 2.861559 2.817100 2.940455 3.491654 2.960125 2.165749 3.156365 4.314994 4.130621 4.184438 2.841151 2.910363 2.916393 4.549400 5.402442 5.573651 3.072943 0.000000 3.137259 3.488295 8.099312 2.705662 2.138817 1.114988 2.150500 4.188357 3.176090 2.645599 2.150246 2.746379 4.572773 5.058541 2.589746 2.754022 3.531306 4.032920 5.133958 6.069106 6.471212 6.653356 2.481753 3.069217 0.000000 6.386047 4.999101 6.981241 2.194983 2.964643 3.433263 2.839225 2.812186 1.105810 2.175327 4.760704 4.388329 4.212014 3.490346 4.312749 5.285195 2.818152 4.757052 2.626090 5.368822 4.791315 5.720146 3.083475 2.875149 3.953313 0.000000 6.649017 5.202531 6.625327 2.190046 3.544874 3.906475 3.480025 2.859157 1.106339 2.171753 5.431515 4.715105 4.300377 2.780451 4.754985 5.864018 4.113307 4.952749 3.382326 5.362333 4.235466 5.289089 2.451350 3.951005 3.929450 1.766980 0.000000 4.496658 3.013833 8.419178 2.932702 3.449455 2.770062 2.170510 4.389910 2.196566 1.108248 4.055481 4.589885 5.427696 4.721881 2.785563 4.002567 3.513293 5.473796 5.159669 6.796604 6.266422 6.965733 2.763648 4.151220 2.420678 3.092161 2.479337 0.000000 5.295310 3.079266 8.990931 3.560639 4.058939 3.503213 2.195972 4.800640 2.193600 1.106483 4.645390 5.501077 6.086794 5.204996 2.972411 4.429944 2.775393 6.321107 5.040204 7.399588 6.686557 7.617592 3.886611 4.331220 3.678364 2.464900 2.521649 1.776922 0.000000 2.470733 4.377704 9.295379 4.471197 3.122679 2.229337 3.431115 5.661592 5.151790 4.640190 1.102236 3.071640 5.570716 6.876399 3.311233 2.181081 4.167152 4.565588 6.339014 7.004401 8.103944 7.974172 4.509271 3.558662 2.421482 5.601879 6.094750 4.675555 5.538147 0.000000 3.322419 4.324428 9.315245 4.341978 2.886854 2.213253 2.921205 5.415452 4.771282 4.360841 1.105590 3.377552 5.534978 6.807369 3.111436 2.201187 2.954366 4.750674 5.649532 6.961145 8.010341 8.047655 4.802118 2.747818 3.079814 4.868238 5.849087 4.808240 5.093378 1.785708 0.000000 5.106726 6.294066 6.949772 3.502092 2.189355 2.896653 4.337379 3.971542 4.778592 5.124483 2.965777 1.108876 3.332320 5.340929 5.098700 4.503949 4.768736 2.154003 4.617166 4.580886 6.211277 5.788531 3.736902 2.418130 3.289753 5.079453 5.649776 5.356466 6.149582 2.723188 2.924966 0.000000 4.775729 5.848211 6.648743 2.943263 2.185363 2.643618 4.137196 3.679113 4.284532 4.547946 3.218288 1.113311 3.192253 4.676198 4.829565 4.504524 5.085586 2.156336 4.829953 4.512774 5.698374 5.333040 2.634873 3.072182 2.399713 4.943366 4.945441 4.433780 5.651646 2.871286 3.735116 1.767624 0.000000 7.865432 7.340603 4.179534 2.669105 4.046291 4.998997 5.457881 2.188237 3.360907 4.558064 6.453324 4.265296 2.823438 1.110209 6.694708 7.348323 6.262742 3.717150 3.506426 3.354996 2.173956 2.791527 2.271321 4.672649 4.743017 4.011605 2.938781 4.453487 5.283047 6.689729 6.902135 5.348954 4.341018 0.000000 8.345427 7.289593 4.666032 2.837893 4.345355 5.295462 5.312330 2.201964 2.820498 4.246068 6.805705 5.044168 3.483098 1.106342 6.698764 7.578709 5.772911 4.600631 2.748050 3.968642 2.175539 3.489549 3.032665 4.647512 5.317293 3.072213 2.180886 4.473143 4.678221 7.298871 7.098645 6.043899 5.394594 1.780279 0.000000 2.120894 2.919741 11.295302 5.761307 4.644958 3.321053 3.169818 7.128292 5.670471 4.617429 2.231942 5.379815 7.535975 8.307628 2.201085 1.111062 3.338850 6.843829 7.403369 9.033683 9.692133 9.934219 6.051621 4.706101 3.809601 5.845675 6.641792 4.894140 5.007919 2.866187 2.393350 5.124129 5.411282 8.280436 8.377643 0.000000 5.438688 4.374583 8.367480 3.291244 2.897931 2.923670 2.213815 4.123117 2.775244 2.822031 3.611848 4.345132 5.067688 5.294824 3.451739 4.064268 1.102355 5.136731 3.710707 6.366448 6.516809 7.140417 4.236583 2.313308 3.892639 2.184066 3.775813 3.865490 3.090991 4.627751 3.343446 4.576562 5.026885 5.771251 5.126814 4.284742 0.000000 4.307900 3.669267 9.746990 4.417154 3.510663 2.872334 2.230777 5.493601 4.090367 3.538682 2.752583 4.725863 6.171161 6.753024 2.680909 2.840105 1.104511 5.868543 5.293799 7.570309 8.031813 8.480117 5.153336 3.055432 3.876638 3.804386 5.138393 4.371909 3.811151 3.824267 2.327786 4.643013 5.245066 7.059221 6.689520 2.712001 1.779635 0.000000 5.065027 3.285336 9.922397 4.483618 4.179128 3.557520 2.196018 5.584469 3.547310 2.816726 4.003125 5.649232 6.637471 6.537517 2.766891 3.739747 1.104975 6.644609 5.315590 7.992970 7.885257 8.634671 5.203081 3.880224 4.334979 3.154286 4.379926 3.773651 2.573631 5.100251 3.925233 5.868793 6.095697 6.871637 6.186956 3.765910 1.785946 1.786776 0.000000 7.276146 8.216657 4.841611 3.957691 3.536157 4.757781 6.095694 3.541425 5.500753 6.358601 5.311465 2.232643 2.119790 4.515642 7.108958 6.792950 6.596127 1.100286 4.409621 2.680033 4.828608 3.901529 3.974015 3.835789 4.857772 5.847337 6.023413 6.479084 7.396389 5.037028 5.362909 2.492725 2.655854 4.495522 5.517147 7.524487 6.120887 6.727935 7.640742 0.000000 8.889192 8.347910 4.148258 3.557508 4.165807 5.582124 5.887869 2.216795 4.110069 5.577243 6.692226 4.595604 2.691687 2.898643 7.397342 7.836435 5.696286 3.808098 1.103334 2.805493 2.921600 3.406882 4.362866 3.770928 6.103472 3.689288 4.327604 6.218616 6.118848 7.177438 6.495582 5.165517 5.481363 3.920326 3.212804 8.381483 4.693912 6.246157 6.337372 4.512135 0.000000 7.420126 6.915435 5.628880 2.782218 2.907625 4.187612 4.419552 2.212292 3.236870 4.445799 5.158978 3.690489 2.874579 3.524546 5.893323 6.256378 4.044779 3.485751 1.104781 3.733369 4.198870 4.628927 3.830999 2.220484 4.925146 2.677599 3.874553 5.239704 5.017502 5.770737 4.859951 4.106725 4.673879 4.353335 3.730776 6.705299 3.036446 4.499934 4.771273 4.363961 1.776273 0.000000 8.182550 7.132348 5.398866 2.947041 3.844312 4.945952 4.812901 2.219012 2.809779 4.257148 6.211947 4.810013 3.493479 2.736036 6.337399 7.074733 4.592181 4.500220 1.105351 4.113444 3.421176 4.412946 3.860726 3.515221 5.472952 2.175974 2.951841 5.005067 4.590872 6.896892 6.124492 5.494832 5.583415 3.728736 2.463981 7.611266 3.629007 5.363064 5.023029 5.451645 1.778236 1.792325 0.000000 9.260978 9.729210 2.657156 4.712416 4.945260 6.382739 7.446374 3.549693 6.093466 7.328935 7.243212 4.116060 2.172318 3.945375 8.690525 8.666922 7.822360 2.603951 4.186021 1.104567 3.484628 2.172592 4.788749 5.097743 6.486562 6.304101 6.301537 7.505258 8.242656 7.150661 7.255824 4.602205 4.596268 4.151425 5.000515 9.410654 7.112921 8.152906 8.751335 2.304056 3.786422 4.564306 5.161358 0.000000 9.551681 9.578942 2.541700 4.433622 4.853369 6.385102 7.147637 2.964718 5.528064 6.937102 7.365659 4.535543 2.184923 3.408578 8.552166 8.721535 7.241254 3.184606 2.968614 1.109186 2.797337 2.138943 4.852347 4.717915 6.700836 5.457543 5.706711 7.331605 7.696132 7.531128 7.238886 5.046985 5.281364 4.070929 4.247170 9.370117 6.359964 7.652496 8.060441 3.371807 2.245434 3.452265 3.867815 1.775406 0.000000 10.086829 9.415900 2.689120 4.372361 5.494091 6.838247 7.152750 2.904963 4.874187 6.414820 8.167094 5.738207 3.335183 2.200585 8.629331 9.240448 7.327326 4.694155 2.860999 2.794917 1.107005 2.163345 4.714552 5.508986 7.022236 4.800088 4.563118 6.765387 6.922397 8.540697 8.223575 6.561744 6.313968 3.103375 2.527748 9.961703 6.445210 8.055212 7.878718 5.272789 2.341486 3.904158 3.024595 3.804989 2.607530 0.000000 10.275706 9.588007 2.802200 4.728155 6.058136 7.232616 7.576010 3.559569 5.204960 6.616808 8.660577 6.205125 3.966300 2.182641 8.939735 9.635130 8.070503 5.213275 4.137198 3.495406 1.109624 2.187235 4.665915 6.375762 7.142205 5.457657 4.619185 6.689077 7.137503 8.938558 8.931635 7.177451 6.490515 2.491575 2.493581 10.487411 7.349050 8.885881 8.590788 5.752802 3.928858 5.211996 4.207133 4.332660 3.798878 1.781203 0.000000 9.490161 9.527616 2.129499 4.510775 5.401467 6.645420 7.481579 3.436379 5.631027 6.889461 7.849977 4.923607 2.846156 2.792914 8.716618 9.036624 8.155199 3.694280 4.507361 2.178889 2.172536 1.113915 4.207526 5.877512 6.445724 6.088428 5.413329 6.825889 7.712905 7.834337 8.151221 5.804414 5.053857 2.587501 3.789426 9.941924 7.533080 8.757544 8.927918 3.864024 4.320292 5.306934 5.114993 2.484028 3.066192 3.079943 2.497956 0.000000 0.995409 2.451742 11.769056 6.221268 5.442725 3.920796 3.879246 7.757541 6.121010 4.816639 3.293610 5.992429 8.173939 8.618674 2.498115 2.005833 4.839469 7.462197 8.440863 9.683256 10.088738 10.325708 6.075823 5.965663 3.672765 6.676890 6.842248 4.524427 5.231111 3.435769 4.121538 6.008022 5.564388 8.283465 8.683599 2.477468 5.810976 4.685610 5.147811 8.118590 9.470205 8.006573 8.610659 10.023274 10.255312 10.590674 10.706711 10.079556 0.000000 11.711667 11.512793 0.991148 6.343330 7.311201 8.676922 9.342816 4.950212 7.220829 8.655344 9.905506 6.973443 4.539658 4.120193 10.704715 11.115018 9.768398 5.606728 5.420575 3.281164 2.673008 2.025494 6.282198 7.537242 8.625124 7.414826 6.869910 8.741416 9.322925 9.988836 10.059300 7.754182 7.298582 4.351151 4.805935 11.946057 8.972986 10.406339 10.451453 5.677121 4.797757 6.327031 5.857845 3.570294 3.459323 2.932811 2.558053 2.409524 12.292568 0.000000 C19H28O3 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 0 276.20149999999984 AuxInfo=1/0/N:19,17,18,12,21,9,14,10,20,11,13,22,5,4,6,16,15,8,7,3,1,2/CRV:3.3,11.3,17.3,22.1/rA:50OO1OCCCCCCCCCC3CC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s7s9;s6;s5;s8;s8;s2s7;s1s11s15;s7;s12s13;s8;s13;s14;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7247472 0.1420292 0.1302000 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= 17766 NPrTT= 88956 LenC2= 15767 LenP2D= 50279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.31D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 265 265 265 265 265 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -964.714104492485 -964.888204101654 -0.174099609169 -965.105080220407 -0.216876118753 -964.218030684820 0.887049535587 -965.094923806868 -0.876893122048 -965.197230745827 -0.102306938958 -965.197472892639 -0.000242146812 -965.197663388909 -0.000190496271 -965.197671692006 -0.000008303097 -965.198056678700 -0.000384986694 -965.198056773770 -0.000000095069 -965.198056877511 -0.000000103741 -965.198057679970 -0.000000802459 -965.198057742249 -0.000000062279 -965.198057745056 -0.000000002808 -965.198057745420 -0.000000000364 -965.198057745494 -0.000000000074 -965.198057745475 0.000000000018 -965.198057745 18 9.602565849057e+02 -6.147818905050e+03 2.272476042986e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510433. IVT= 250954 IEndB= 250954 NGot= 939524096 MDV= 208640492 LenX= 208640492 LenY= 208563875 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523316 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741273995. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 2.30D+02 5.89D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 5.23D+01 2.21D+00. 150 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 8.18D-02 2.51D-02. 150 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 3.05D-05 2.99D-04. 70 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 2.79D-09 6.44D-06. 3 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 2.86D-13 1.03D-07. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 4.21D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 675 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.329 -6.983 193.619 3.425 2.797 158.914 356.006 -15.724 348.136 19.895 5.026 299.975 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6634S 2017-07-27T10:22:06.000+02:00 -18.77314 -18.76256 -18.75447 -9.99125 -9.95874 -9.94690 -9.92322 -9.91839 -9.90843 -9.90430 -9.90355 -9.90121 -9.90115 -9.90071 -9.89786 -9.89765 -9.89663 -9.89584 -9.89489 -9.89165 -9.89025 -9.88571 -0.96950 -0.92652 -0.92131 -0.79615 -0.77318 -0.72879 -0.71876 -0.69602 -0.68143 -0.66305 -0.64268 -0.62305 -0.61229 -0.60050 -0.56856 -0.55329 -0.54896 -0.51235 -0.51006 -0.49625 -0.47568 -0.46529 -0.45991 -0.43952 -0.42831 -0.42400 -0.42103 -0.40695 -0.40184 -0.39733 -0.38792 -0.38663 -0.37645 -0.36884 -0.36550 -0.35682 -0.35428 -0.35145 -0.34705 -0.33863 -0.33808 -0.33466 -0.32512 -0.31995 -0.31721 -0.31290 -0.31048 -0.30613 -0.29915 -0.29031 -0.28895 -0.28512 -0.28152 -0.27100 -0.26742 -0.25372 -0.24690 -0.22976 -0.21507 -0.20226 -0.20052 -0.08070 -0.01245 0.04362 0.05227 0.06249 0.07182 0.07853 0.08045 0.09045 0.09666 0.10247 0.10324 0.10690 0.11435 0.11716 0.11831 0.12246 0.12627 0.13017 0.13177 0.13448 0.13789 0.14337 0.14703 0.15074 0.15273 0.15802 0.16177 0.17067 0.17159 0.17433 0.18058 0.18479 0.18855 0.19211 0.19684 0.19858 0.20328 0.20427 0.21301 0.22289 0.22493 0.22710 0.23240 0.23690 0.24392 0.24549 0.25048 0.25330 0.26065 0.26861 0.27867 0.28034 0.29305 0.30058 0.30511 0.31189 0.31629 0.31907 0.32769 0.33507 0.34185 0.34444 0.35350 0.35653 0.36291 0.36622 0.37371 0.38141 0.38938 0.39547 0.40097 0.40564 0.41387 0.41834 0.42331 0.43284 0.43312 0.44519 0.45248 0.45358 0.46335 0.47095 0.47897 0.49206 0.49505 0.49920 0.51094 0.51247 0.51661 0.52584 0.53486 0.54515 0.56010 0.56331 0.56975 0.57368 0.58740 0.60059 0.61173 0.62878 0.63563 0.63914 0.65026 0.66214 0.68178 0.69864 0.70508 0.73488 0.74099 0.74868 0.80527 0.80837 0.81028 0.82654 0.83733 0.85325 0.86239 0.87570 0.88908 0.89978 0.90572 0.91497 0.92303 0.93983 0.95795 0.96511 0.97009 0.98012 0.98716 1.00214 1.01270 1.02075 1.02784 1.03236 1.04459 1.06376 1.06764 1.08729 1.09920 1.10916 1.11726 1.12845 1.13525 1.15122 1.15982 1.16258 1.17154 1.17941 1.18207 1.18883 1.20302 1.22268 1.23840 1.26436 1.29132 1.30103 1.31648 1.33046 1.35245 1.39086 1.41502 1.45049 1.47130 1.48753 1.51447 1.58652 1.63941 1.66950 1.76648 1.77485 22.39192 22.47801 22.54013 22.56269 22.58215 22.60663 22.61090 22.62301 22.64622 22.65321 22.66342 22.68536 22.68982 22.70514 22.71382 22.74099 22.74705 22.77869 22.79597 41.51493 41.52695 41.53702 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.451601 -0.182885 -0.446460 -0.090912 -0.158922 -0.166914 0.314657 0.264214 -0.547695 -0.518663 -0.551423 -0.495901 0.488369 -0.515314 -0.006733 -0.135716 -0.798277 -0.481639 -0.832125 -0.655850 -0.475567 -0.042034 0.200705 0.243923 0.233034 0.224507 0.221491 0.217806 0.220528 0.256882 0.219940 0.219289 0.217816 0.208224 0.215452 0.224605 0.241605 0.228702 0.235851 0.214176 0.230066 0.223755 0.221717 0.237433 0.226313 0.221359 0.194780 0.199383 0.357548 0.330501 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 O O O C C C C C C C C C C C C C C C C C C C -0.094053 -0.182885 -0.115959 0.109793 0.085001 0.066120 0.314657 0.264214 -0.101697 -0.080329 -0.074601 -0.058795 0.488369 -0.091638 -0.006733 0.088889 -0.092119 -0.267463 -0.156586 -0.192104 -0.059427 0.157349 0.00000 5.82943655e-01 -5.56881050e-01 2.99477881e-01 2.53329113e+02 -6.98287413e+00 1.93618555e+02 3.42464503e+00 2.79652661e+00 1.58913540e+02 -7.6151 0.0002 0.0005 0.0006 4.4459 8.4109 33.4566 40.0988 58.9016 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.0230 39.5498 58.5418 83.4502 98.6070 132.0460 147.2184 182.2240 200.1768 205.3906 219.0099 233.2142 245.3941 255.6334 259.8135 272.9718 288.0394 290.5504 300.7176 312.7590 324.4262 362.6443 365.2567 388.5963 407.9554 412.3128 427.9464 451.8798 454.3952 475.2276 485.8593 510.4359 537.7490 572.7639 591.5181 597.5689 621.3628 679.1267 707.1645 731.5454 777.0911 794.4092 805.4407 819.6671 831.9296 840.5729 862.2346 883.1134 897.4338 915.2433 926.7057 935.6249 950.0868 971.9663 982.6827 993.9367 1001.0782 1005.4621 1008.1800 1016.2483 1025.9253 1035.2794 1057.9663 1065.2408 1078.2878 1097.5365 1101.0320 1119.4994 1129.1801 1131.8259 1137.8455 1151.7115 1158.6196 1169.2379 1181.5471 1186.7638 1193.7114 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