Gaussian 09 GINC-KIMIK2019 CBGUSER 000130277 EM64L-G09RevD.01 4-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 304.2115999999998 0 1 AuxInfo=1/0/N:24,22,17,19,20,12,13,15,11,14,16,23,21,8,9,7,18,10,6,5,4,3,2,1/CRV:12.3,13.3,21.1,22.1/rA:52OOO1O1CCCCCCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s7;s8;s9;s6;s8s11;s7;s5;s10s13;s6;s9;s2s10;s17s18;s14;s3s16s20;s10;s2s4;s23;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29681.inp" -scrdir="/scratch/" chk=000130277.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 000130277 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 22 22 22 23 24 24 24 5 6 18 23 21 23 6 7 14 11 16 8 13 25 9 12 26 10 17 27 15 18 22 12 28 29 30 31 15 32 33 20 34 35 36 37 21 38 39 19 40 41 19 42 43 44 21 45 46 47 48 49 24 50 51 52 1.4248 1.4524 1.4145 1.3707 1.2311 1.2235 1.5292 1.5203 1.5083 1.5091 1.5064 1.558 1.5464 1.1004 1.529 1.5311 1.0968 1.5437 1.5259 1.103 1.5348 1.5406 1.5504 1.5272 1.0963 1.0974 1.0956 1.0974 1.5406 1.0964 1.096 1.5214 1.097 1.0946 1.0979 1.0965 1.5095 1.0956 1.0962 1.5399 1.0948 1.0956 1.5415 1.0993 1.0959 1.0958 1.5062 1.0953 1.0954 1.0964 1.0931 1.0943 1.4988 1.0929 1.0927 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 18 1 1 6 6 7 1 1 5 5 11 5 5 5 8 8 13 7 7 7 9 9 12 8 8 8 10 10 17 9 9 9 15 15 18 6 6 6 12 12 28 8 8 8 11 11 30 7 7 7 15 15 32 5 5 5 20 20 34 10 10 10 13 13 36 6 6 6 21 21 38 9 9 9 19 19 40 2 2 2 10 10 19 17 17 17 18 18 43 14 14 14 21 21 45 3 3 16 10 10 10 47 47 48 2 2 4 23 23 23 50 50 51 2 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 23 7 14 7 14 14 11 16 11 16 16 8 13 25 13 25 25 9 12 26 12 26 26 10 17 27 17 27 27 15 18 22 18 22 22 12 28 29 28 29 29 11 30 31 30 31 31 15 32 33 32 33 33 20 34 35 34 35 35 13 36 37 36 37 37 21 38 39 38 39 39 19 40 41 40 41 41 10 19 42 19 42 42 18 43 44 43 44 44 21 45 46 45 46 46 16 20 20 47 48 49 48 49 49 4 24 24 50 51 52 51 52 52 116.0681 115.4843 115.0468 118.487 117.9868 117.5273 111.5879 112.476 121.3058 121.1246 115.9911 112.212 112.9472 105.7658 111.5169 107.362 106.5377 108.0894 109.4042 109.8068 113.0165 109.2163 107.2864 112.0586 119.4509 106.8449 103.4525 108.5862 105.9518 108.3336 99.2312 114.7765 114.9065 109.16 110.295 113.198 110.4145 109.0296 108.1061 109.6193 106.2371 110.6044 110.9638 109.9821 108.5091 109.7373 106.9617 113.2056 109.7191 110.022 110.215 107.4971 105.9051 113.7366 108.2817 110.3034 109.299 107.753 107.2753 111.7844 109.8816 110.7398 108.3137 109.6693 106.2726 114.4043 109.8506 109.4102 108.0462 106.8368 108.0799 103.9877 112.0017 111.5225 111.3118 110.441 107.6118 113.0548 111.7742 108.719 103.9878 109.626 109.5802 106.2487 110.3868 109.7366 112.6599 110.5844 107.2358 110.0458 109.8571 111.6232 109.2092 108.2371 107.8031 121.2276 121.3159 117.2396 110.5619 112.7889 112.4993 106.7019 107.0083 106.9253 125.7911 110.1559 124.053 109.7638 109.7795 109.3891 110.6508 108.5973 108.6294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D185 D186 D187 D188 D189 23 23 23 18 18 7 7 14 14 1 1 1 6 6 6 14 14 14 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 16 16 16 1 1 1 5 5 5 11 11 11 5 5 5 13 13 13 25 25 25 5 5 5 8 8 8 25 25 25 7 7 7 12 12 12 26 26 26 7 7 7 9 9 9 26 26 26 8 8 8 17 17 17 27 27 27 8 8 8 10 10 10 27 27 27 9 9 9 18 18 18 22 22 22 9 9 9 15 15 15 22 22 22 9 9 9 15 15 15 18 18 18 6 6 6 28 28 28 29 29 29 7 7 7 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 6 6 38 38 39 39 9 9 9 40 40 40 41 41 41 2 2 2 10 10 10 42 42 42 14 14 45 45 46 46 2 2 2 4 4 4 2 2 2 2 2 5 5 5 5 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 18 18 18 23 23 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 24 24 24 24 24 24 10 19 42 4 24 11 16 11 16 8 13 25 8 13 25 8 13 25 20 34 35 20 34 35 20 34 35 12 28 29 12 28 29 12 28 29 21 38 39 21 38 39 21 38 39 9 12 26 9 12 26 9 12 26 15 32 33 15 32 33 15 32 33 10 17 27 10 17 27 10 17 27 11 30 31 11 30 31 11 30 31 15 18 22 15 18 22 15 18 22 19 40 41 19 40 41 19 40 41 13 36 37 13 36 37 13 36 37 2 19 42 2 19 42 2 19 42 47 48 49 47 48 49 47 48 49 8 30 31 8 30 31 8 30 31 10 36 37 10 36 37 10 36 37 21 45 46 21 45 46 21 45 46 3 20 3 20 3 20 18 43 44 18 43 44 18 43 44 17 43 44 17 43 44 17 43 44 3 16 3 16 3 16 50 51 52 50 51 52 177.1215 60.1924 -60.8975 -0.0141 179.9752 7.2731 -157.8267 159.3835 -5.7163 42.2487 -84.8439 159.0059 -24.5016 -151.5942 92.2556 -176.7397 56.1677 -59.9824 -37.0905 -158.7927 84.0976 29.3521 -92.35 150.5403 -178.2688 60.029 -57.0806 -82.4704 156.1789 39.8216 -18.8599 -140.2107 103.432 146.9649 25.6142 -90.7431 70.5525 -51.147 -169.6392 6.5468 -115.1528 126.3551 -159.3057 78.9947 -39.4975 177.32 53.8738 -63.624 -54.8247 -178.2709 64.2313 61.5244 -61.9218 -179.4196 178.8396 55.2635 -60.8695 51.3805 -72.1956 171.6714 -65.4703 170.9536 54.8206 61.644 -177.2204 -57.1728 -177.1244 -55.9888 64.0588 -57.7858 63.3498 -176.6026 -67.1917 172.3284 54.1811 172.3236 51.8437 -66.3036 51.8778 -68.6022 173.2505 -62.2049 177.5743 60.0551 167.8237 47.6029 -69.9163 55.5788 -64.642 177.8388 -160.1548 79.539 -41.1341 -34.8085 -155.1147 84.2122 79.3473 -40.9589 -161.632 55.4112 -64.8777 178.0219 165.2995 45.0105 -72.0898 -70.2165 169.4946 52.3942 -163.3299 -41.8977 75.1992 81.4044 -157.1635 -40.0666 -42.4804 78.9517 -163.9514 179.4795 -61.1447 59.907 -58.7087 60.6671 -178.2813 68.4365 -172.1877 -51.1361 48.415 170.3489 -73.1024 171.0568 -67.0093 49.5395 -73.5477 48.3862 164.935 -51.9252 69.2764 -175.1445 71.3781 -167.4203 -51.8413 -173.6432 -52.4416 63.1374 -53.0833 -173.3583 67.1143 68.0522 -52.2227 -171.7502 -175.6851 64.04 -55.4874 152.6499 -32.6326 -84.6664 90.0511 31.4128 -153.8697 8.0927 130.5328 -111.4871 128.8632 -108.6966 9.2835 -111.6645 10.7756 128.7557 143.8298 22.8404 -97.1452 21.5476 -99.4418 140.5726 -95.5813 143.4294 23.4438 -128.8735 56.4141 -8.2078 177.0797 108.9021 -65.8104 60.7629 -61.0709 179.8216 -119.2476 118.9186 -0.1889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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 52 52 52 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= 20100 NPrTT= 101164 LenC2= 17198 LenP2D= 54053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.93D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00188 0.00263 0.00367 0.00440 0.00550 0.00612 0.00734 0.00759 0.00786 0.01119 0.01268 0.01437 0.01709 0.01995 0.02106 0.02207 0.02372 0.02570 0.02837 0.03105 0.03256 0.03514 0.03587 0.03816 0.03909 0.04011 0.04233 0.04274 0.04402 0.04438 0.04563 0.04606 0.04760 0.04847 0.04924 0.04989 0.05067 0.05167 0.05239 0.05267 0.05300 0.05553 0.05571 0.05593 0.05641 0.05723 0.05846 0.06030 0.06293 0.06952 0.07129 0.07195 0.07315 0.07428 0.07484 0.07576 0.08081 0.08092 0.08183 0.08318 0.08391 0.08477 0.08586 0.09330 0.09995 0.10261 0.10676 0.10971 0.11207 0.11631 0.11879 0.12635 0.13285 0.13803 0.14608 0.15788 0.15998 0.16022 0.16035 0.16062 0.16175 0.16525 0.16785 0.17639 0.17743 0.18027 0.18892 0.19213 0.20061 0.21207 0.21862 0.22770 0.23017 0.23580 0.25034 0.25156 0.25262 0.26210 0.26816 0.27226 0.27645 0.27990 0.28312 0.28426 0.28686 0.28768 0.28928 0.29141 0.29480 0.29927 0.29999 0.30531 0.31020 0.31381 0.31667 0.32227 0.33362 0.33603 0.33653 0.33819 0.33929 0.33974 0.33982 0.34025 0.34056 0.34067 0.34088 0.34102 0.34116 0.34125 0.34152 0.34165 0.34169 0.34194 0.34201 0.34216 0.34245 0.34268 0.34311 0.34351 0.34442 0.34491 0.34514 0.34557 0.36428 0.43015 0.51681 0.89499 0.93662 RFO step: Lambda=-1.08952198D-07. 1 2 3 0.00097324 0.00000112 0.00000000 0.00000115 0.00000091 0.00000091 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 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 D185 D186 D187 D188 D189 2.88405 2.89371 2.81776 2.64427 2.38101 2.36643 2.85287 2.89862 2.89143 2.89512 2.88153 2.95287 2.94340 2.10838 2.90708 2.91611 2.09548 2.95826 2.93668 2.10884 2.92122 2.92704 2.93282 2.92216 2.09150 2.09312 2.09065 2.09811 2.93458 2.09172 2.09094 2.92063 2.09597 2.08753 2.09870 2.09240 2.90040 2.09612 2.09499 2.96425 2.08630 2.09066 2.94622 2.09266 2.08820 2.08321 2.87275 2.08550 2.09414 2.08523 2.08373 2.08630 2.86133 2.08575 2.08605 2.07743 2.03637 2.00163 1.98459 2.09386 2.05053 2.04689 1.98347 1.99314 2.11596 2.09476 2.00325 1.94859 1.96213 1.85508 1.95236 1.86167 1.87685 1.88758 1.91615 1.88773 1.98216 1.90895 1.87929 1.95937 2.09365 1.86347 1.81723 1.85359 1.86190 1.89445 1.71657 1.97891 2.01613 1.92990 1.92042 1.98244 1.90942 1.87242 1.91962 1.91390 1.86168 1.93966 1.92589 1.90684 1.90566 1.91995 1.86436 1.96863 1.90012 1.92043 1.92649 1.88624 1.85879 1.96237 1.89420 1.92307 1.92793 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0.00038 0.00040 0.00045 0.00031 0.00034 0.00039 0.00037 0.00039 0.00044 0.00013 0.00008 0.00016 0.00029 0.00024 0.00032 0.00026 0.00021 0.00030 -0.00021 -0.00027 -0.00017 -0.00019 -0.00024 -0.00014 -0.00026 -0.00032 -0.00022 0.00018 0.00013 0.00014 0.00012 0.00007 0.00009 0.00015 0.00010 0.00011 -0.00015 -0.00007 -0.00001 -0.00012 -0.00003 0.00002 -0.00007 0.00001 0.00007 0.00007 0.00020 0.00015 0.00006 0.00019 0.00014 -0.00007 0.00006 0.00001 0.00033 0.00035 0.00029 0.00030 0.00033 0.00027 0.00040 0.00042 0.00036 -0.00043 -0.00040 -0.00043 -0.00060 -0.00057 -0.00060 -0.00054 -0.00051 -0.00054 0.00037 0.00031 0.00029 0.00031 0.00025 0.00024 0.00029 0.00023 0.00022 -0.00010 -0.00018 -0.00017 -0.00032 -0.00040 -0.00038 -0.00021 -0.00029 -0.00028 -0.00023 -0.00004 -0.00012 0.00007 0.00001 0.00020 -0.00003 -0.00015 -0.00010 0.00002 -0.00010 -0.00006 0.00000 -0.00012 -0.00008 -0.00012 -0.00004 0.00001 -0.00012 -0.00003 0.00001 -0.00007 0.00002 0.00006 0.00037 0.00018 0.00041 0.00021 0.00050 0.00031 -0.00002 0.00015 0.00009 -0.00007 0.00010 0.00003 0.00021 -0.00078 0.00012 -0.00023 0.00001 0.00012 0.00005 0.00001 0.00000 0.00013 0.00015 0.00000 0.00010 0.00005 0.00000 0.00002 0.00003 -0.00013 0.00016 0.00004 0.00006 0.00007 -0.00001 0.00007 0.00001 0.00006 0.00003 0.00005 0.00007 0.00002 0.00002 0.00015 0.00008 0.00003 0.00003 0.00003 0.00011 0.00010 -0.00002 0.00013 0.00003 0.00000 -0.00006 0.00006 0.00004 -0.00001 0.00012 0.00002 0.00000 0.00001 0.00003 0.00003 0.00013 0.00001 0.00003 0.00002 -0.00013 -0.00002 -0.00005 0.00005 -0.00011 0.00020 0.00022 0.00027 -0.00004 0.00000 -0.00024 -0.00008 0.00005 0.00003 0.00016 -0.00013 -0.00004 -0.00007 -0.00006 0.00013 -0.00020 0.00003 0.00018 -0.00009 -0.00011 0.00001 0.00012 0.00002 0.00007 0.00001 0.00000 -0.00017 0.00004 0.00005 0.00006 0.00011 -0.00003 -0.00007 -0.00013 0.00010 0.00002 0.00024 0.00003 -0.00015 -0.00005 -0.00008 0.00000 0.00009 0.00000 -0.00009 -0.00006 0.00004 0.00002 -0.00001 -0.00006 0.00019 -0.00010 0.00007 -0.00009 0.00002 -0.00004 -0.00005 0.00002 0.00003 0.00001 -0.00003 -0.00004 0.00010 -0.00008 0.00006 0.00000 0.00007 -0.00011 0.00005 -0.00007 0.00002 0.00003 -0.00015 0.00019 -0.00006 0.00013 -0.00007 -0.00004 -0.00012 -0.00006 0.00017 -0.00018 0.00014 0.00004 -0.00027 -0.00008 -0.00002 0.00006 0.00018 0.00015 0.00006 0.00010 -0.00017 -0.00002 -0.00012 0.00002 0.00006 0.00014 -0.00007 -0.00009 0.00007 0.00002 0.00001 -0.00002 -0.00008 -0.00001 0.00007 0.00004 -0.00221 -0.00239 -0.00242 0.00035 0.00034 -0.00062 0.00023 -0.00025 0.00060 -0.00066 -0.00085 -0.00085 -0.00023 -0.00042 -0.00042 -0.00052 -0.00070 -0.00071 0.00041 0.00058 0.00062 -0.00007 0.00011 0.00015 0.00025 0.00043 0.00047 0.00089 0.00100 0.00104 0.00126 0.00137 0.00141 0.00050 0.00061 0.00065 0.00003 0.00021 0.00017 -0.00036 -0.00019 -0.00022 0.00039 0.00057 0.00053 0.00003 0.00037 0.00011 0.00015 0.00049 0.00023 0.00012 0.00045 0.00019 -0.00044 -0.00042 -0.00040 -0.00049 -0.00047 -0.00045 -0.00040 -0.00038 -0.00036 0.00025 0.00024 0.00027 -0.00001 -0.00002 0.00001 0.00011 0.00011 0.00013 0.00023 0.00011 0.00018 0.00050 0.00038 0.00045 0.00046 0.00034 0.00041 -0.00038 -0.00042 -0.00042 -0.00027 -0.00031 -0.00032 -0.00040 -0.00045 -0.00045 0.00053 0.00063 0.00062 0.00044 0.00053 0.00053 0.00054 0.00064 0.00063 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00017 0.00016 0.00019 -0.00028 -0.00005 -0.00006 -0.00030 -0.00007 -0.00008 -0.00045 -0.00023 -0.00023 -0.00061 -0.00063 -0.00079 -0.00069 -0.00070 -0.00087 -0.00055 -0.00057 -0.00073 -0.00101 -0.00085 -0.00093 -0.00107 -0.00091 -0.00098 -0.00107 -0.00091 -0.00098 0.00049 0.00046 0.00051 0.00051 0.00048 0.00053 0.00052 0.00050 0.00055 -0.00068 -0.00050 -0.00062 -0.00083 -0.00065 -0.00078 -0.00096 -0.00078 -0.00090 -0.00085 -0.00041 -0.00100 -0.00056 -0.00101 -0.00057 -0.00047 -0.00078 -0.00065 -0.00058 -0.00090 -0.00077 -0.00058 -0.00090 -0.00077 0.00030 0.00053 0.00051 0.00030 0.00052 0.00051 0.00032 0.00055 0.00053 0.00128 0.00084 0.00104 0.00060 0.00135 0.00090 -0.00004 -0.00002 0.00000 -0.00006 -0.00003 -0.00002 2.88426 2.89293 2.81788 2.64404 2.38102 2.36655 2.85293 2.89863 2.89143 2.89525 2.88167 2.95286 2.94350 2.10843 2.90708 2.91613 2.09551 2.95813 2.93683 2.10888 2.92128 2.92711 2.93280 2.92223 2.09151 2.09319 2.09068 2.09816 2.93465 2.09173 2.09096 2.92077 2.09605 2.08755 2.09873 2.09243 2.90051 2.09621 2.09497 2.96438 2.08632 2.09066 2.94616 2.09272 2.08824 2.08321 2.87287 2.08552 2.09414 2.08524 2.08376 2.08633 2.86146 2.08576 2.08608 2.07745 2.03624 2.00161 1.98455 2.09391 2.05042 2.04709 1.98369 1.99341 2.11593 2.09476 2.00301 1.94851 1.96218 1.85512 1.95252 1.86154 1.87682 1.88751 1.91609 1.88786 1.98197 1.90898 1.87947 1.95928 2.09355 1.86347 1.81735 1.85361 1.86197 1.89446 1.71657 1.97873 2.01617 1.92995 1.92048 1.98255 1.90939 1.87235 1.91949 1.91400 1.86169 1.93990 1.92592 1.90669 1.90562 1.91987 1.86436 1.96871 1.90013 1.92034 1.92643 1.88628 1.85881 1.96236 1.89414 1.92325 1.92783 1.89094 1.86284 1.94400 1.90334 1.93209 1.90236 1.91327 1.86690 2.05098 1.91170 1.91245 1.87632 1.86315 1.83702 1.81612 1.95461 1.93515 1.95205 1.93775 1.86960 1.93665 1.96493 1.87053 1.83860 1.93113 1.92305 1.83445 1.94257 1.96891 1.90783 1.93531 1.87489 1.97244 1.95199 1.88513 1.89846 1.86416 1.88780 2.09613 2.13402 2.05303 1.91022 1.95324 1.95768 1.88712 1.87553 1.87707 2.15333 1.92534 2.20451 1.92228 1.92221 1.91537 1.87201 1.91660 1.91496 -2.77686 1.45051 -0.66671 -0.00960 3.12913 0.03489 -2.69440 2.71758 -0.01170 0.81109 -1.39981 2.83443 -0.39208 -2.60298 1.63126 -3.07562 0.99666 -1.05229 -0.55566 -2.69349 1.55572 0.62890 -1.50893 2.74028 -2.95915 1.18620 -0.84778 -1.41303 2.71811 0.70506 -0.21887 -2.37092 1.89922 2.53065 0.37861 -1.63444 0.90164 -1.24510 3.03117 -0.29186 -2.43860 1.83767 -3.04652 1.08992 -0.91700 3.10678 0.93570 -1.11064 -0.96025 -3.13133 1.10552 1.08737 -1.08371 -3.13004 3.12610 0.98153 -1.04941 0.91736 -1.22721 3.02503 -1.12107 3.01755 0.98660 1.05637 -3.08534 -0.96808 -3.09567 -0.95420 1.16307 -0.99588 1.14559 -3.02033 -1.15102 3.01541 0.97071 3.01695 0.90020 -1.14450 0.90056 -1.21619 3.02229 -1.07123 3.10771 1.08055 2.92128 0.81703 -1.21012 0.95916 -1.14509 3.11094 -2.78244 1.38921 -0.69804 -0.57335 -2.68488 1.51104 1.38274 -0.72879 -2.81605 0.96977 -1.13051 3.10329 2.87677 0.77649 -1.27289 -1.21108 2.97183 0.92245 -2.88666 -0.75544 1.32253 1.38535 -2.76662 -0.68864 -0.81482 1.31639 -2.88882 3.00526 -1.18628 0.92530 -1.14576 0.94588 3.05746 1.10235 -3.08919 -0.97761 0.76798 2.89658 -1.34604 2.91449 -1.24010 0.80047 -1.32667 0.80193 2.84250 -0.92355 1.17730 -3.06790 1.20627 -2.97606 -0.93808 -3.05056 -0.94971 1.08828 -0.95431 -3.10379 1.10403 1.16440 -0.98508 -3.06045 -3.08412 1.04958 -1.02578 3.09820 -0.04783 -1.02034 2.11681 0.94352 -2.20252 0.09446 2.15783 -2.01631 2.20771 -2.01211 0.09694 -1.98817 0.07520 2.18425 2.53602 0.44936 -1.61447 0.42318 -1.66349 2.55587 -1.66017 2.53635 0.47253 -2.48060 0.66553 -0.30175 2.84439 1.73203 -1.40502 1.01818 -1.04306 3.13019 -2.12638 2.09557 -0.01436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000011 0.006872 0.000973 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.606990e-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 R54 R55 R56 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 22 22 22 23 24 24 24 5 6 18 23 21 23 6 7 14 11 16 8 13 25 9 12 26 10 17 27 15 18 22 12 28 29 30 31 15 32 33 20 34 35 36 37 21 38 39 19 40 41 19 42 43 44 21 45 46 47 48 49 24 50 51 52 1.5262 1.5313 1.4911 1.3993 1.26 1.2523 1.5097 1.5339 1.5301 1.532 1.5248 1.5626 1.5576 1.1157 1.5384 1.5431 1.1089 1.5654 1.554 1.116 1.5458 1.5489 1.552 1.5463 1.1068 1.1076 1.1063 1.1103 1.5529 1.1069 1.1065 1.5455 1.1091 1.1047 1.1106 1.1073 1.5348 1.1092 1.1086 1.5686 1.104 1.1063 1.5591 1.1074 1.105 1.1024 1.5202 1.1036 1.1082 1.1035 1.1027 1.104 1.5142 1.1037 1.1039 1.0993 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 18 1 1 6 6 7 1 1 5 5 11 5 5 5 8 8 13 7 7 7 9 9 12 8 8 8 10 10 17 9 9 9 15 15 18 6 6 6 12 12 28 8 8 8 11 11 30 7 7 7 15 15 32 5 5 5 20 20 34 10 10 10 13 13 36 6 6 6 21 21 38 9 9 9 19 19 40 2 2 2 10 10 19 17 17 17 18 18 43 14 14 14 21 21 45 3 3 16 10 10 10 47 47 48 2 2 4 23 23 23 50 50 51 2 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 23 7 14 7 14 14 11 16 11 16 16 8 13 25 13 25 25 9 12 26 12 26 26 10 17 27 17 27 27 15 18 22 18 22 22 12 28 29 28 29 29 11 30 31 30 31 31 15 32 33 32 33 33 20 34 35 34 35 35 13 36 37 36 37 37 21 38 39 38 39 39 19 40 41 40 41 41 10 19 42 19 42 42 18 43 44 43 44 44 21 45 46 45 46 46 16 20 20 47 48 49 48 49 49 4 24 24 50 51 52 51 52 52 116.6754 114.685 113.7089 119.9693 117.4869 117.2781 113.6445 114.1985 121.2357 120.0209 114.7778 111.6459 112.4218 106.2884 111.8618 106.6661 107.5358 108.1506 109.7875 108.159 113.5696 109.3748 107.6752 112.2637 119.9576 106.7687 104.1196 106.203 106.6791 108.5441 98.3524 113.383 115.5157 110.5749 110.032 113.5853 109.4017 107.2818 109.9861 109.6582 106.6661 111.1346 110.3455 109.254 109.1865 110.005 106.82 112.7939 108.8691 110.0326 110.3799 108.0738 106.5005 112.4357 108.5295 110.1836 110.4623 108.3384 106.7381 111.3821 109.0558 110.7034 108.9962 109.6202 106.9648 117.5143 109.5349 109.5695 107.5103 106.7475 105.2533 104.0515 111.997 110.873 111.8479 111.024 107.1186 110.9704 112.571 107.177 105.337 110.6491 110.1851 105.1127 111.3046 112.8005 109.3212 110.8774 107.421 113.0282 111.8449 108.011 108.7699 106.7982 108.1546 120.0959 122.2643 117.6392 109.4489 111.919 112.1656 108.1205 107.4521 107.5526 123.3817 110.31 126.3081 110.1384 110.1354 109.7471 107.2589 109.809 109.7171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D184 D185 D186 D187 D188 23 23 23 18 18 7 7 14 14 1 1 1 6 6 6 14 14 14 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 16 16 16 1 1 1 5 5 5 11 11 11 5 5 5 13 13 13 25 25 25 5 5 5 8 8 8 25 25 25 7 7 7 12 12 12 26 26 26 7 7 7 9 9 9 26 26 26 8 8 8 17 17 17 27 27 27 8 8 8 10 10 10 27 27 27 9 9 9 18 18 18 22 22 22 9 9 9 15 15 15 22 22 22 9 9 9 15 15 15 18 18 18 6 6 6 28 28 28 29 29 29 7 7 7 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 6 6 38 38 39 39 9 9 9 40 40 40 41 41 41 2 2 2 10 10 10 42 42 42 14 14 45 45 46 46 2 2 2 4 4 2 2 2 2 2 5 5 5 5 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 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 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33 10 17 27 10 17 27 10 17 27 11 30 31 11 30 31 11 30 31 15 18 22 15 18 22 15 18 22 19 40 41 19 40 41 19 40 41 13 36 37 13 36 37 13 36 37 2 19 42 2 19 42 2 19 42 47 48 49 47 48 49 47 48 49 8 30 31 8 30 31 8 30 31 10 36 37 10 36 37 10 36 37 21 45 46 21 45 46 21 45 46 3 20 3 20 3 20 18 43 44 18 43 44 18 43 44 17 43 44 17 43 44 17 43 44 3 16 3 16 3 16 50 51 52 50 51 -158.9756 83.2452 -38.0607 -0.5703 179.267 2.0345 -154.3909 155.7205 -0.7049 46.51 -80.1548 162.4492 -22.451 -149.1158 93.4882 -176.1905 57.1447 -60.2513 -31.8601 -154.3593 89.1005 36.0373 -86.4619 156.9979 -169.5615 67.9393 -48.601 -81.012 155.6786 40.3374 -12.613 -135.9224 108.7364 144.9667 21.6573 -93.684 51.6586 -71.3509 173.6632 -16.7012 -139.7107 105.3033 -174.5754 62.415 -52.5709 178.0037 53.5909 -63.6408 -55.0271 -179.4399 63.3284 62.2954 -62.1174 -179.3491 179.1378 56.2618 -60.1039 52.5889 -70.287 173.3473 -64.2098 172.9143 56.5485 60.5113 -176.7912 -55.4822 -177.3682 -54.6706 66.6384 -57.0662 65.6313 -173.0597 -65.9618 172.7642 55.6073 172.8299 51.5559 -65.6009 51.5719 -69.7021 173.141 -61.3555 178.0825 61.9354 167.3924 46.8303 -69.3168 54.9788 -65.5832 178.2697 -159.4525 79.5602 -40.0304 -32.8757 -153.863 86.5464 79.1943 -41.793 -161.3837 55.5639 -64.7724 177.8045 164.8261 44.4898 -72.9334 -69.3994 170.2643 52.8411 -165.3774 -43.2807 75.7787 79.3919 -158.5113 -39.4519 -46.6599 75.4368 -165.5038 172.224 -67.933 53.0611 -65.6079 54.2352 175.2292 63.1918 -176.9652 -55.9711 44.06 166.0107 -77.0694 167.0491 -71.0002 45.9197 -75.9513 45.9993 162.9192 -52.9437 67.4277 -175.8073 69.085 -170.5436 -53.7786 -174.8142 -54.4427 62.3223 -54.6389 -177.8054 63.2919 66.7631 -56.4035 -175.3061 -176.6522 60.1812 -58.7214 177.5625 -2.717 -58.4039 121.3166 54.1174 -126.1621 5.4389 123.6793 -115.4885 126.5259 -115.2338 5.5985 -113.8805 4.3599 125.1921 145.286 25.7159 -92.5315 24.2293 -95.3408 146.4118 -95.139 145.2909 27.0434 -142.2018 38.0841 -17.3486 162.9374 99.1608 -80.5532 58.3394 -59.762 179.3468 -121.8292 120.0693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 304.2115999999998 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0.03293 -0.02578 -0.06226 -0.05857 -0.00962 0.02919 -0.09780 0.03807 0.01159 -0.10045 -0.05856 -0.05016 -0.04171 -0.07123 -0.07269 0.00792 -0.00801 -0.00316 0.02938 -0.03048 -0.12148 0.02327 0.00468 -0.00464 -0.00413 -0.00075 -0.00040 -0.00088 0.00036 0.00319 -0.00712 0.00532 -0.00785 -0.00859 0.00059 0.00361 -0.00120 0.00003 0.00000 -0.00007 0.00000 -0.00011 -0.00001 -0.00001 -0.00001 -0.00001 -0.00008 -0.00001 -0.00001 -0.00001 0.00000 -0.00023 -0.00001 -0.00005 -0.00002 0.00000 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00380 -0.00006 -0.00001 0.00635 -0.00323 0.00801 -0.00573 -0.00415 -0.00587 0.07582 -0.01370 0.04938 0.02458 0.05976 -0.00245 0.00381 0.04563 0.02572 0.03611 -0.00692 0.01254 0.03515 -0.00881 0.01374 0.00297 0.02856 0.03136 0.01904 -0.00999 -0.02902 0.03224 -0.01805 -0.01608 0.00333 -0.08347 -0.01709 -0.01371 0.03981 -0.06220 -0.08901 -0.11403 -0.19817 -0.03904 0.02095 -0.00369 0.00357 -0.00198 0.00051 0.00893 -0.00869 -0.03024 -0.00504 -0.00045 0.01893 -0.03261 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-0.01391 0.00734 0.01485 -0.00994 0.01464 -0.02182 0.00145 0.01350 -0.00909 0.00016 -0.01728 0.02240 -0.05088 -0.01315 0.01214 0.00399 0.01781 -0.00403 0.14100 0.07187 0.09881 -0.05231 0.01244 0.17731 0.20167 -0.09449 -0.01186 -0.07710 -0.27007 -0.13684 0.19582 -0.06446 0.07274 0.08070 0.15711 -0.05077 -0.07126 0.04130 -0.04437 0.44821 0.74354 -0.59652 -0.23281 -0.23057 0.03350 0.19093 0.07929 0.32092 0.07888 -0.04542 -0.26588 -0.30687 -0.15848 0.31277 -0.09269 0.02306 -0.37101 0.15916 0.08915 0.19068 0.07334 -0.12027 -0.28414 -0.06169 -0.09513 0.03770 -0.01577 0.02471 0.05260 0.01127 -0.02520 -0.03394 0.06010 0.02125 0.01177 0.01712 0.00810 0.00615 -0.00202 0.00187 0.00096 -0.00073 0.00314 0.00914 -0.00226 -0.00079 0.00001 -0.00080 -0.00064 0.00027 -0.00015 -0.00061 0.00018 0.00177 -0.00173 0.00108 0.00477 -0.00024 0.00002 0.00025 -0.00035 0.00000 0.00049 -0.00001 0.00008 0.00004 0.00005 0.00000 -0.00025 0.00040 0.00004 0.00004 0.00004 0.00001 0.00341 0.00007 0.00025 0.00002 -0.00002 0.00005 -0.00002 0.00021 -0.00010 -0.00004 -0.00838 0.00041 0.00007 -0.01500 -0.00068 -0.00082 0.00008 -0.00006 -0.00026 0.00353 -0.00150 0.00645 0.00396 0.01188 -0.00065 0.00069 0.01523 0.00990 0.01253 -0.00322 0.00526 0.01815 -0.01027 0.00736 -0.00406 0.01824 0.01824 -0.00430 -0.00005 0.01075 -0.00105 0.00627 -0.00062 -0.01221 -0.03952 0.01039 -0.00756 0.02073 -0.03338 -0.06406 -0.08642 -0.15036 -0.02701 0.02055 -0.00314 0.00448 -0.00147 -0.00548 0.01145 -0.00218 -0.03493 -0.00445 0.00301 0.02190 -0.04136 -0.01018 0.01037 0.01545 0.01525 -0.00761 0.00187 0.00544 -0.00119 -0.00107 -0.00004 -0.00039 -0.00002 0.00163 -0.03401 -0.30845 -0.13990 0.35403 0.08015 -0.22334 -0.06346 -0.06659 0.27574 -0.21204 0.27485 0.24283 0.00798 -0.08780 -0.07470 -0.34078 0.02217 -0.34307 -0.34035 0.67655 0.16003 0.10643 -0.53656 -0.46697 0.51209 1.01048 0.53951 -0.72149 -0.07938 -0.38591 -0.60010 0.23106 0.00721 0.13847 0.01789 -0.17545 0.05305 0.18326 -0.62258 0.11990 0.26849 0.01642 -0.43466 0.07371 -0.04052 -0.12148 -0.02364 0.26389 0.06703 -0.08181 -0.26751 0.74063 -0.16074 0.13285 0.09810 0.02754 -0.01906 0.08544 -0.22329 0.13932 -0.10090 0.01007 0.04126 -0.02530 0.01346 0.15780 0.06967 0.04889 0.01494 -0.05433 -0.07186 -0.37894 0.24755 0.07168 -0.38940 -0.13160 -0.08445 0.11870 -0.01219 -0.06007 -0.03947 0.01048 -0.12501 -0.01264 0.02661 0.01264 -0.01475 -0.03872 -0.04031 -0.10444 -0.00232 -0.10738 -0.24560 0.03728 0.11185 -0.24932 0.33982 0.22276 0.63635 -0.14898 0.21434 -0.17243 0.10615 -0.04931 -0.12119 -0.11025 -0.01384 -0.20550 0.28860 0.32562 -0.11317 0.00925 -0.00875 0.16354 -0.03505 0.09672 -0.22615 -0.10122 0.22728 -0.23219 0.22424 0.61923 -1.16779 -0.56595 -0.10519 -0.21877 0.00836 -0.26946 -0.35097 0.14121 -0.10512 0.24649 0.65446 0.21219 -0.28280 0.10983 -0.15865 -0.07645 -0.23843 -0.01977 0.12304 -0.07787 0.13656 -0.74796 -1.51506 1.22374 0.37131 0.32049 -0.08770 -0.09089 0.01322 -0.37084 -0.02917 0.06950 0.26318 0.30186 0.06886 -0.22771 0.04386 -0.03745 0.37830 -0.11038 -0.01986 -0.23267 -0.10001 0.13735 0.27052 0.03214 0.09764 -0.02335 0.00408 -0.09846 -0.08619 -0.09640 0.08953 0.17235 -0.25029 -0.07038 -0.04069 -0.17319 -0.04314 -0.04272 0.00365 -0.00422 -0.00805 0.01740 -0.03812 -0.12279 0.03397 0.00751 -0.00590 0.00362 0.00587 -0.00195 0.00289 0.00293 -0.00343 -0.00690 0.01209 -0.00714 -0.04126 0.00118 0.01248 0.00085 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -2.0248 0.5821 -1.0587 2.3578 -180.6995 -135.6998 -146.8319 -9.1066 3.4061 2.4524 -26.2891 18.7106 7.5786 -9.1066 3.4061 2.4524 -210.2073 3.9719 9.5007 22.1190 45.4717 -131.8848 4.0969 -1.5237 1.7457 -8.7318 -13921.9249 -1551.3002 -597.7074 -454.9020 -84.6198 16.0439 -0.5687 -6.2491 7.4523 -2115.5225 -2203.3708 -354.0630 46.4378 -12.0356 -4.5478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:24,22,17,19,20,12,13,15,11,14,16,23,21,8,9,7,18,10,6,5,4,3,2,1/CRV:12.3,13.3,21.1,22.1/rA:52OOO1O1CCCCCCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s7;s8;s9;s6;s8s11;s7;s5;s10s13;s6;s9;s2s10;s17s18;s14;s3s16s20;s10;s2s4;s23;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7108226 0.1027566 0.0954574 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= 275 277 277 277 279 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 20100 NPrTT= 101164 LenC2= 17132 LenP2D= 53678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 7.15D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 277 278 278 278 279 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1077.82980877876 -1078.02241151944 -0.192602740684 -1078.19765690422 -0.175245384782 -1077.03643441473 1.161222489495 -1078.26925847723 -1.232824062500 -1078.38189969455 -0.112641217317 -1078.38653723253 -0.004637537983 -1078.38692203498 -0.000384802452 -1078.38696160212 -0.000039567139 -1078.38697095616 -0.000009354044 -1078.38716192066 -0.000190964496 -1078.38716923873 -0.000007318075 -1078.38716681579 0.000002422948 -1078.38716957589 -0.000002760108 -1078.38716965282 -0.000000076928 -1078.38716965333 -0.000000000510 -1078.38716965343 -0.000000000099 -1078.38716965342 0.000000000016 -1078.38716965 18 1.074672900663e+03 -6.951015124682e+03 2.579817989822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 939524096 MDV= 939343595 LenX= 939343595 LenY= 939255538 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.96603902e-01 2.29015661e-01 -4.16531434e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002526659 0.016195360 -0.069011123 -0.009533869 0.022943860 -0.016810150 0.037326119 -0.004874072 0.025027847 -0.002542505 -0.028466407 0.033198606 -0.005139727 -0.004189681 0.030905926 0.002508428 -0.010690092 0.007334802 -0.005465167 0.001263853 -0.002068931 0.000676882 -0.000262279 0.008608618 0.006924909 -0.001365734 -0.006836949 -0.001242999 0.014193580 -0.001027959 -0.000248482 -0.010188802 0.008911700 -0.002254779 0.000148451 -0.003124105 0.000698683 0.001618291 -0.001371379 -0.006202527 0.006175959 0.001688657 0.001411674 0.001039978 -0.000229450 -0.002692095 -0.003008024 0.015711617 0.002621453 -0.007946895 -0.002518848 0.023589183 -0.019790830 0.006028471 -0.000535121 -0.015493440 0.009718272 0.003669998 0.000478961 0.003996222 -0.012451071 0.008171150 -0.023748735 -0.000511513 -0.002777062 0.001733729 -0.016034403 0.025312594 -0.022827568 -0.007119744 -0.000488300 0.000843808 -0.001540382 -0.002585319 0.008960083 0.000700975 0.002133139 -0.007129053 -0.000339712 0.004805507 0.007132114 0.005648842 -0.004056947 0.002409117 0.000270309 0.000594153 -0.006925331 -0.004933864 -0.005203172 -0.001157199 0.000034542 0.000600510 0.007896030 0.000849945 -0.000046448 -0.007291244 0.003712244 0.005432194 0.003322765 -0.000947719 0.001409973 0.007245024 -0.005550895 0.005858972 -0.000950753 -0.001481363 -0.001331946 0.008425904 -0.002944252 0.005704450 -0.002959403 0.002474396 -0.002536930 -0.007751919 0.004271935 -0.004992641 0.001043458 0.001730120 -0.005637895 0.002088408 0.003268850 -0.002638170 -0.006163866 0.000372863 0.001185564 0.006625883 -0.005238653 0.002966930 -0.003775683 -0.005470999 -0.000333651 0.001175817 0.004532755 0.002877686 0.002063734 -0.003304680 0.000156743 -0.007448237 -0.003983398 0.003852533 0.001175970 0.006997196 0.000158692 -0.001010447 -0.003311997 -0.005808354 -0.001808441 0.001325255 0.003457775 -0.007503787 0.001711449 0.007246348 -0.003704651 -0.003780430 -0.001270118 0.001882630 0.069011123 0.010512093 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1078.41310048170 -1078.41315370940 -0.000053227697 -1078.41315292287 0.000000786528 -1078.41315410634 -0.000001183475 -1078.41315420217 -0.000000095826 -1078.41315421332 -0.000000011152 -1078.41315421454 -0.000000001214 -1078.41315421457 -0.000000000034 -1078.41315421457 -0.000000000005 -1078.41315421 9 1.073082799400e+03 -6.888320776315e+03 2.549534521265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 939524096 MDV= 939343595 LenX= 939343595 LenY= 939255538 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801507 -18.765771 -18.759217 -18.755346 -10.029550 -9.992787 -9.964825 -9.962709 -9.954598 -9.915241 -9.914635 -9.914602 -9.914046 -9.908881 -9.907334 -9.907104 -9.903434 -9.903278 -9.901057 -9.899032 -9.897452 -9.897255 -9.896649 -9.880209 -1.004151 -0.958676 -0.950817 -0.928068 -0.792738 -0.750128 -0.735264 -0.727840 -0.702185 -0.692629 -0.670358 -0.660892 -0.640461 -0.622251 -0.610495 -0.586011 -0.561571 -0.547827 -0.540935 -0.522352 -0.494870 -0.488369 -0.478950 -0.463913 -0.447491 -0.443859 -0.433741 -0.427678 -0.425029 -0.417389 -0.413404 -0.409430 -0.396061 -0.394270 -0.389753 -0.381028 -0.378371 -0.374767 -0.368793 -0.363328 -0.357086 -0.351412 -0.348901 -0.343694 -0.342238 -0.336590 -0.332308 -0.328143 -0.322378 -0.315730 -0.312509 -0.309066 -0.307992 -0.296155 -0.294093 -0.290373 -0.284634 -0.277349 -0.273206 -0.265219 -0.261233 -0.248044 -0.240673 -0.225749 -0.215110 -0.198633 -0.067109 -0.044793 0.032807 0.036640 0.051276 0.066147 0.074451 0.077181 0.082315 0.086498 0.090791 0.097953 0.101540 0.107655 0.111191 0.114253 0.120653 0.122198 0.126066 0.128897 0.132027 0.132968 0.137435 0.142467 0.145905 0.149103 0.151748 0.154950 0.160917 0.162565 0.163636 0.166826 0.171163 0.172877 0.174933 0.179417 0.183786 0.193323 0.194344 0.196258 0.198147 0.206417 0.210226 0.214896 0.217532 0.221416 0.227988 0.231020 0.239340 0.245702 0.248110 0.249009 0.254306 0.259391 0.266354 0.272391 0.274157 0.279937 0.283262 0.290439 0.295907 0.299491 0.304808 0.307675 0.317431 0.328742 0.333252 0.344174 0.346374 0.352980 0.358218 0.362000 0.366695 0.374382 0.376162 0.383539 0.397757 0.399914 0.401678 0.404560 0.409097 0.418686 0.420358 0.434270 0.442935 0.445963 0.447832 0.454465 0.467765 0.474039 0.479640 0.482354 0.493124 0.497634 0.502873 0.520812 0.525681 0.529013 0.536303 0.544994 0.555451 0.562034 0.565611 0.577496 0.587920 0.592543 0.598167 0.612688 0.616700 0.638966 0.654344 0.669132 0.683740 0.708925 0.710492 0.714819 0.728966 0.765417 0.773809 0.783191 0.812205 0.819799 0.826987 0.839812 0.859540 0.862380 0.868053 0.876634 0.883438 0.894943 0.910594 0.921314 0.931507 0.934056 0.938638 0.956802 0.961737 0.966987 0.981603 0.997236 1.012082 1.028355 1.038616 1.040652 1.047758 1.069045 1.082287 1.090173 1.096566 1.102006 1.112390 1.118955 1.127815 1.132070 1.138868 1.151809 1.158268 1.176110 1.182819 1.196193 1.211978 1.235356 1.249728 1.255207 1.265972 1.280161 1.297382 1.308665 1.327744 1.352344 1.375010 1.409109 1.415115 1.467109 1.498897 1.547402 1.620903 1.642594 1.663728 1.671347 1.744352 1.819696 22.372307 22.385341 22.475864 22.512489 22.591413 22.600929 22.603251 22.609926 22.617128 22.635559 22.649501 22.658815 22.667065 22.678239 22.693799 22.696112 22.706804 22.737993 22.748012 22.760117 41.527991 41.539041 41.551532 41.570011 29.115245 29.117365 29.117170 29.116887 15.958085 15.956919 15.957029 15.955919 15.958220 15.953950 15.955911 15.957021 15.957806 15.954834 15.955074 15.956101 15.956813 15.956194 15.956918 15.957108 15.957694 15.956844 15.956926 15.955621 2.483305 2.245942 2.612610 2.805915 1.328897 1.512863 1.468458 1.403343 1.406280 1.519903 1.462759 1.536425 1.510502 1.624162 1.388944 1.453494 1.546096 1.480277 1.697832 1.511074 1.386021 1.312300 1.346308 1.343405 1.153552 1.282003 1.324856 1.124379 1.282898 1.412868 1.258647 1.233662 1.235388 1.202269 1.415543 1.375295 1.248451 1.335887 1.413177 1.329330 1.332572 1.304710 1.420894 1.233172 1.343092 1.282183 1.358999 1.464343 1.456013 1.476279 1.452452 1.472220 1.561562 1.445098 1.641039 1.455499 1.570167 1.464751 1.226348 1.591052 1.532537 2.109212 1.694663 2.422773 2.313643 2.303153 1.982621 2.260850 1.958302 2.136842 1.982407 1.147764 1.229322 1.181060 1.127777 1.270453 1.148435 1.223869 1.227912 1.279221 1.224024 1.106005 1.209564 1.290523 1.285858 1.315903 1.227376 1.237865 1.384213 1.370504 1.348829 1.308894 1.351426 1.274627 1.374415 1.202117 1.405672 1.132703 1.332716 1.256637 1.292590 1.349760 1.414020 1.564726 1.345351 1.348522 1.508811 1.527862 1.604914 1.380899 1.414131 1.441057 1.563060 1.567801 1.501633 1.391239 1.482924 1.496274 1.763703 1.611433 1.530448 1.627469 1.457614 1.467414 1.844607 1.522678 1.625101 1.641630 1.694105 1.657381 1.764799 2.016482 1.952070 1.914763 1.692372 2.428394 2.102523 1.976050 1.534770 2.149473 2.256892 2.137425 1.718989 1.930263 2.005059 2.121090 1.921039 2.481881 2.285892 2.298546 2.314924 2.360577 2.094184 2.187277 1.993392 1.758271 2.292077 2.140234 2.243395 2.577007 2.887234 2.159812 2.426309 2.273145 2.260432 2.071386 1.985925 2.160253 2.065668 2.101577 1.852625 2.258769 1.964972 2.154915 2.061999 2.533374 2.025577 2.036907 2.079138 2.357731 2.176998 2.363943 2.259863 2.114632 2.409988 2.128018 2.383530 2.377051 2.264917 2.761661 2.775225 2.664560 2.802533 2.669906 2.708353 2.812135 2.742799 2.863452 2.947611 2.887827 2.874319 2.900541 2.947335 2.908765 3.003745 3.027772 3.038036 2.839420 2.859090 2.872990 2.834195 2.895663 2.836040 2.739671 2.764314 2.939939 2.682363 2.737847 2.733904 2.834249 2.815103 2.784672 2.735107 2.811454 2.764512 2.752543 2.910783 2.762783 2.872737 2.790314 2.776650 2.970950 2.780434 2.871686 2.927726 3.037583 2.944039 2.941671 2.905802 3.085850 3.050477 3.227535 3.340249 3.608707 4.787779 5.162721 5.342656 5.124206 57.414286 57.415742 57.414004 57.417741 57.417554 57.410645 57.405226 57.395113 57.408957 57.402270 57.403894 57.394028 57.394030 57.388599 57.378172 57.382274 57.384929 57.392390 57.396623 57.390380 105.845839 105.843918 105.843790 105.842377 1.073082799400D+03 PT14381.300S Tue Jul 4 13:43:04 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13252 0.85907 0.95945 0.96721 1.28017 1.10440 1.00603 0.41052 0.28520 0.27369 1.13228 0.85933 0.94408 0.88935 1.00351 1.23389 1.23014 0.11758 0.41654 0.40449 1.13249 0.85918 0.97664 0.84496 1.04663 1.36049 0.98134 0.23174 0.43461 0.30820 1.13248 0.85920 0.97377 0.84787 1.29919 1.05726 1.04456 0.41886 0.29673 0.29105 1.17433 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0.90281 0.92557 0.08612 0.17235 0.30038 1.17437 0.81388 0.74051 0.58583 0.80238 0.86184 0.91567 -0.00321 0.06584 0.18048 1.17424 0.81415 0.72116 0.61788 0.89288 0.85356 0.93805 0.11792 0.09745 0.23841 1.17418 0.81411 0.72463 0.65135 0.88577 0.89175 0.93819 0.10118 0.13389 0.21658 1.17463 0.81380 0.79497 0.33787 0.81990 0.93996 0.70244 0.05809 0.06667 0.13577 1.17419 0.81422 0.72109 0.72789 0.93492 0.93131 0.86497 0.24725 0.26930 0.15592 1.17457 0.81401 0.81078 0.20657 0.83907 0.81908 0.81242 0.06906 0.08649 0.10236 1.17413 0.81428 0.72764 0.70605 0.91198 0.92310 0.93001 0.18409 0.19947 0.20523 0.51923 0.25765 0.52054 0.20425 0.52138 0.24579 0.51847 0.26052 0.51447 0.25323 0.52073 0.24901 0.51983 0.25455 0.51881 0.23431 0.52136 0.26940 0.51621 0.25280 0.51803 0.24258 0.51942 0.27764 0.51882 0.25317 0.50691 0.23541 0.51115 0.24425 0.52112 0.25923 0.52072 0.23953 0.52088 0.21212 0.51671 0.25396 0.51620 0.23113 0.51253 0.23948 0.50937 0.23466 0.51260 0.24688 0.51745 0.24732 0.51734 0.24884 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8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13271 0.85893 0.97014 0.98769 1.25914 1.10774 0.94491 0.43065 0.32909 0.30317 1.13240 0.85926 0.94894 0.90870 1.01083 1.20605 1.20078 0.18313 0.43006 0.39293 1.13255 0.85913 0.97814 0.86127 1.05988 1.35207 0.95343 0.21899 0.44206 0.34362 1.13254 0.85916 0.97603 0.85897 1.26819 1.06582 1.04184 0.43007 0.35853 0.25495 1.17445 0.81367 0.74683 0.60225 0.91754 0.90061 0.70621 -0.00119 -0.10666 -0.00767 1.17443 0.81382 0.74903 0.52283 0.90111 0.87034 0.75527 -0.09212 -0.13845 0.05945 1.17432 0.81392 0.71893 0.61262 0.85276 0.87319 0.89594 -0.01047 0.05897 0.12686 1.17428 0.81393 0.71628 0.62810 0.86583 0.85129 0.91284 0.01574 0.02869 0.11793 1.17433 0.81392 0.71522 0.62242 0.87128 0.85055 0.89339 0.04637 0.04163 0.10913 1.17436 0.81386 0.71915 0.53226 0.84916 0.86872 0.85879 -0.04882 -0.02921 -0.10326 1.17425 0.81412 0.72026 0.67714 0.88537 0.86734 0.92456 0.13142 0.13296 0.23041 1.17427 0.81415 0.71909 0.67033 0.86446 0.89988 0.90015 0.07130 0.17775 0.21746 1.17427 0.81413 0.71844 0.66302 0.85993 0.88075 0.91967 0.10860 0.16414 0.22996 1.17424 0.81415 0.71913 0.67371 0.87043 0.90331 0.90819 0.10708 0.17610 0.20879 1.17429 0.81411 0.72008 0.66570 0.86331 0.89169 0.90340 0.11545 0.16093 0.21213 1.17422 0.81407 0.72456 0.67574 0.87801 0.89329 0.93169 0.12302 0.18121 0.23029 1.17429 0.81417 0.71930 0.65601 0.84189 0.89390 0.92062 0.09820 0.17258 0.26564 1.17449 0.81384 0.73990 0.62467 0.77716 0.83903 0.91255 -0.00154 0.04856 0.17231 1.17429 0.81417 0.72150 0.63859 0.88175 0.84526 0.93213 0.13063 0.09935 0.22085 1.17424 0.81412 0.72399 0.66562 0.87533 0.88780 0.92767 0.09498 0.15618 0.19590 1.17471 0.81385 0.79673 0.35867 0.85898 0.92703 0.63902 0.02371 0.07905 0.17398 1.17421 0.81423 0.71974 0.73378 0.93170 0.92688 0.86033 0.24391 0.26289 0.14973 1.17468 0.81403 0.81253 0.22981 0.81479 0.78245 0.82686 0.07933 0.11205 0.07975 1.17417 0.81431 0.72646 0.71670 0.90754 0.91084 0.92650 0.18693 0.19397 0.20468 0.51215 0.27512 0.51477 0.21846 0.51610 0.27048 0.51390 0.26190 0.50979 0.25814 0.51583 0.25971 0.51445 0.26991 0.51357 0.24459 0.51671 0.28398 0.51084 0.26585 0.51380 0.25619 0.51374 0.28817 0.51384 0.26510 0.50243 0.24169 0.50411 0.24868 0.51637 0.27134 0.51539 0.25286 0.51376 0.22693 0.51177 0.26422 0.51402 0.24853 0.50834 0.24909 0.50098 0.24188 0.50925 0.24852 0.51366 0.25825 0.51352 0.25960 0.50344 0.24987 0.50344 0.25013 0.50574 0.24837 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.324167 -0.273070 -0.201137 -0.246091 0.253971 0.384283 -0.117041 -0.124909 -0.138244 0.364986 -0.557822 -0.508844 -0.532922 -0.555128 -0.521095 -0.626092 -0.556580 -0.100984 -0.458519 -0.515823 0.154280 -0.817399 0.273714 -0.762097 0.212723 0.266771 0.213427 0.224200 0.232074 0.224461 0.215642 0.241843 0.199303 0.223312 0.230006 0.198090 0.221059 0.255881 0.247217 0.212290 0.231746 0.259309 0.224011 0.237451 0.242566 0.257143 0.242236 0.228088 0.226883 0.246689 0.246422 0.245887 0.00000 -9.85124486e-01 -1.15983277e-01 -8.80615612e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5039 -0.2948 -0.2238 2.5311 -185.7792 -133.7181 -148.3880 -10.1043 13.9352 1.1323 -29.8174 22.2437 7.5737 -10.1043 13.9352 1.1323 -293.4877 -2.2209 14.1332 8.1725 5.1359 -94.8229 26.6364 -6.9956 3.1416 1.0812 -14542.9287 -1665.7432 -629.7511 -524.4450 409.9209 36.0851 -18.2123 118.0938 -12.3005 -2110.3358 -2245.2202 -376.1269 -11.3930 13.8564 19.1741 0 -1078.4131542 7.254E-9 2.844E-5 -22.1685226,16.5376332,5.6308894,-7.5123064,10.3604533,0.8418398 C01 [X(C20H28O4)] -0.9851245 -0.1159833 -0.0880616 @ 0.000043496 -0.000076128 0.000068493 -0.000016793 0.000019355 0.000043825 0.000023007 0.000006097 0.000016069 0.000001730 -0.000053284 0.000092092 -0.000016333 -0.000021230 0.000036748 -0.000067830 0.000137444 -0.000167426 -0.000015239 0.000013886 -0.000008279 0.000008733 -0.000000753 0.000000611 0.000000716 0.000024580 -0.000011047 0.000033652 0.000018325 0.000000355 0.000004997 -0.000046877 0.000038980 -0.000008113 0.000007813 -0.000012475 0.000004232 0.000014824 -0.000002766 -0.000019019 0.000031213 -0.000024957 -0.000002908 0.000008890 0.000000891 0.000021966 -0.000039557 0.000039967 0.000010327 -0.000015422 -0.000014901 -0.000049651 -0.000038636 -0.000031819 -0.000012251 -0.000019980 0.000042543 0.000031326 0.000021908 -0.000006589 0.000003871 -0.000007876 -0.000031086 -0.000002710 -0.000012486 -0.000005755 0.000045615 0.000030475 -0.000110058 -0.000032193 0.000000176 0.000000341 -0.000001450 -0.000005888 0.000012343 -0.000004049 0.000005428 -0.000015217 0.000002783 0.000010908 0.000018242 0.000004721 0.000009208 0.000014470 0.000010668 -0.000006917 -0.000013891 -0.000003033 -0.000005753 -0.000003277 0.000000690 0.000003538 0.000016588 -0.000005711 -0.000002938 -0.000007950 0.000006935 0.000001022 0.000001112 0.000001785 -0.000008097 0.000019517 -0.000004132 0.000008963 0.000010671 -0.000001694 -0.000002098 0.000010214 -0.000008890 0.000000328 -0.000007134 0.000010053 -0.000004239 -0.000019998 -0.000002700 0.000005605 0.000004893 0.000003294 -0.000001817 0.000011692 0.000001875 -0.000003246 -0.000001193 0.000006959 0.000001720 0.000018615 -0.000005715 0.000008192 -0.000007877 -0.000011088 -0.000001905 0.000003070 -0.000004758 0.000010435 -0.000002809 -0.000012539 -0.000003382 -0.000013759 -0.000005495 0.000001302 0.000007385 0.000012689 -0.000005182 0.000003537 0.000002776 -0.000014665 -0.000000533 0.000007432 -0.000001702 -0.000009864 0.000006615 0.000004959 -0.000011903 0.000001354 -0.000006537 0.000009300 304.2115999999998 AuxInfo=1/0/N:24,22,17,19,20,12,13,15,11,14,16,23,21,8,9,7,18,10,6,5,4,3,2,1/CRV:12.3,13.3,21.1,22.1/rA:52OOO1O1CCCCCCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s7;s8;s9;s6;s8s11;s7;s5;s10s13;s6;s9;s2s10;s17s18;s14;s3s16s20;s10;s2s4;s23;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000130277 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H28O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:24,22,17,19,20,12,13,15,11,14,16,23,21,8,9,7,18,10,6,5,4,3,2,1/CRV:12.3,13.3,21.1,22.1/rA:52OOO1O1CCCCCCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s7;s8;s9;s6;s8s11;s7;s5;s10s13;s6;s9;s2s10;s17s18;s14;s3s16s20;s10;s2s4;s23;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30727.inp" -scrdir="/scratch/" chk=000130277-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 000130277 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 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| 0.000177 0.000039 0.043637 0.009519 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.085848e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2187.2903118989 296 688 296 90 90 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 52 52 52 1.00e+00 60 F C20H28O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:24,22,17,19,20,12,13,15,11,14,16,23,21,8,9,7,18,10,6,5,4,3,2,1/CRV:12.3,13.3,21.1,22.1/rA:52OOO1O1CCCCCCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s7;s8;s9;s6;s8s11;s7;s5;s10s13;s6;s9;s2s10;s17s18;s14;s3s16s20;s10;s2s4;s23;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7108227 0.1027566 0.0954574 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= 20100 NPrTT= 101164 LenC2= 17132 LenP2D= 53678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 7.15D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 276 276 277 277 277 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1077.87832399177 -1078.05454413199 -0.176220140222 -1078.18011653022 -0.125572398225 -1077.27802560641 0.902090923806 -1078.33138456097 -1.053358954557 -1078.39083582847 -0.059451267496 -1078.41202163323 -0.021185804765 -1078.41269263178 -0.000670998549 -1078.41272725504 -0.000034623257 -1078.41273725366 -0.000009998626 -1078.41315491264 -0.000417658974 -1078.41316182019 -0.000006907551 -1078.41315937930 0.000002440882 -1078.41316222258 -0.000002843274 -1078.41316231402 -0.000000091441 -1078.41316231787 -0.000000003849 -1078.41316231826 -0.000000000390 -1078.41316231830 -0.000000000040 -1078.41316231837 -0.000000000074 -1078.41316232 19 1.073082781414e+03 -6.888320860445e+03 2.549534604814e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285550 IEndB= 285550 NGot= 939524096 MDV= 939343099 LenX= 939343099 LenY= 939255042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523276 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 2.31D+02 4.07D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 6.73D+01 2.64D+00. 156 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 1.27D-01 3.02D-02. 156 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 4.84D-05 4.57D-04. 84 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 2.61D-09 5.57D-06. 3 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 3.15D-13 5.77D-08. 2 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 5.72D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 713 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.151 6.787 199.903 -0.576 -2.228 165.433 372.368 12.160 330.698 5.766 -12.469 342.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9756.400S Tue Jul 4 14:24:16 2017 -18.80150 -18.76577 -18.75922 -18.75535 -10.02955 -9.99278 -9.96483 -9.96271 -9.95460 -9.91524 -9.91464 -9.91460 -9.91404 -9.90888 -9.90733 -9.90711 -9.90343 -9.90328 -9.90106 -9.89903 -9.89745 -9.89725 -9.89665 -9.88021 -1.00415 -0.95868 -0.95082 -0.92807 -0.79274 -0.75013 -0.73526 -0.72784 -0.70219 -0.69263 -0.67036 -0.66089 -0.64046 -0.62225 -0.61049 -0.58601 -0.56157 -0.54783 -0.54093 -0.52235 -0.49487 -0.48837 -0.47895 -0.46391 -0.44749 -0.44386 -0.43374 -0.42768 -0.42503 -0.41739 -0.41340 -0.40943 -0.39606 -0.39427 -0.38975 -0.38103 -0.37837 -0.37477 -0.36879 -0.36333 -0.35709 -0.35141 -0.34890 -0.34369 -0.34224 -0.33659 -0.33231 -0.32814 -0.32238 -0.31573 -0.31251 -0.30907 -0.30799 -0.29616 -0.29409 -0.29037 -0.28463 -0.27735 -0.27321 -0.26522 -0.26123 -0.24804 -0.24067 -0.22575 -0.21511 -0.19863 -0.06711 -0.04479 0.03281 0.03664 0.05128 0.06615 0.07445 0.07718 0.08231 0.08650 0.09079 0.09795 0.10154 0.10765 0.11119 0.11426 0.12066 0.12220 0.12607 0.12890 0.13203 0.13297 0.13743 0.14246 0.14590 0.14910 0.15175 0.15495 0.16092 0.16256 0.16364 0.16683 0.17117 0.17288 0.17494 0.17942 0.18379 0.19332 0.19434 0.19626 0.19815 0.20642 0.21023 0.21490 0.21753 0.22142 0.22799 0.23102 0.23934 0.24570 0.24811 0.24901 0.25431 0.25939 0.26636 0.27240 0.27416 0.27994 0.28326 0.29044 0.29592 0.29950 0.30481 0.30767 0.31743 0.32874 0.33325 0.34417 0.34638 0.35298 0.35822 0.36200 0.36669 0.37438 0.37617 0.38354 0.39775 0.39992 0.40168 0.40456 0.40910 0.41869 0.42035 0.43427 0.44293 0.44597 0.44784 0.45447 0.46776 0.47404 0.47964 0.48235 0.49312 0.49763 0.50288 0.52081 0.52568 0.52901 0.53630 0.54499 0.55546 0.56204 0.56562 0.57750 0.58794 0.59255 0.59816 0.61268 0.61669 0.63897 0.65435 0.66913 0.68374 0.70892 0.71050 0.71482 0.72897 0.76542 0.77380 0.78319 0.81220 0.81980 0.82698 0.83981 0.85954 0.86238 0.86805 0.87663 0.88344 0.89494 0.91060 0.92131 0.93151 0.93406 0.93863 0.95681 0.96173 0.96699 0.98160 0.99724 1.01208 1.02836 1.03862 1.04065 1.04776 1.06905 1.08229 1.09017 1.09657 1.10201 1.11239 1.11895 1.12781 1.13207 1.13887 1.15181 1.15827 1.17611 1.18282 1.19619 1.21197 1.23536 1.24973 1.25520 1.26597 1.28016 1.29738 1.30866 1.32775 1.35234 1.37501 1.40911 1.41511 1.46711 1.49890 1.54740 1.62090 1.64260 1.66373 1.67135 1.74435 1.81969 22.37231 22.38534 22.47587 22.51249 22.59141 22.60093 22.60325 22.60993 22.61713 22.63556 22.64950 22.65881 22.66706 22.67824 22.69380 22.69611 22.70680 22.73799 22.74801 22.76012 41.52799 41.53904 41.55153 41.57001 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.324142 -0.273075 -0.201127 -0.246084 0.253881 0.384141 -0.116918 -0.124951 -0.138055 0.364748 -0.557815 -0.508820 -0.533004 -0.555075 -0.520969 -0.626012 -0.556661 -0.100919 -0.458443 -0.515770 0.154227 -0.817389 0.273687 -0.762082 0.212700 0.266747 0.213422 0.224204 0.232087 0.224462 0.215641 0.241861 0.199319 0.223313 0.230016 0.198079 0.221050 0.255863 0.247202 0.212293 0.231757 0.259297 0.223992 0.237436 0.242557 0.257132 0.242235 0.228090 0.226879 0.246684 0.246418 0.245887 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O C C C C C C C C C C C C C C C C C C C C -0.324142 -0.273075 -0.201127 -0.246084 0.253881 0.384141 0.095782 0.141796 0.075368 0.364748 -0.101524 -0.068717 -0.091824 -0.101745 -0.101841 -0.122947 -0.112610 0.158379 0.002985 -0.016081 0.154227 -0.120184 0.273687 -0.023093 0.00000 -9.82756496e-01 1.28422910e-01 9.72726373e-02 2.75151343e+02 6.78665266e+00 1.99903190e+02 -5.76389615e-01 -2.22776686e+00 1.65432923e+02 0.0005 0.0006 0.0010 2.2331 3.7796 8.5784 24.3894 31.4819 44.1808 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3007 31.3887 44.1388 46.3059 50.6865 74.5382 91.8093 120.6295 139.2588 155.9890 162.8112 180.2567 188.2516 207.3683 211.1763 242.0600 263.1302 268.2241 291.2767 304.9485 322.0519 347.3497 362.6307 368.4789 399.1664 403.3374 427.9653 444.2744 464.5313 493.0975 499.4275 508.0100 538.6888 547.8040 565.7241 572.9355 583.1417 601.5830 636.2852 650.2386 666.2673 719.5664 736.9886 772.0019 779.2756 817.6931 821.1871 833.5942 842.7545 846.8116 865.4210 895.2012 901.6862 925.1517 947.8156 960.1948 969.7353 981.0524 996.4892 998.9282 1007.2304 1018.3794 1021.6612 1030.8952 1040.6784 1042.1794 1053.3078 1069.1687 1082.8003 1087.4662 1105.4038 1119.5995 1130.3021 1141.7898 1153.4753 1168.4100 1175.4378 1187.5385 1191.5003 1200.6894 1205.6534 1212.2061 1213.6404 1226.9280 1241.6384 1244.2923 1255.6720 1260.2377 1263.6974 1277.9425 1286.6326 1296.9426 1306.0047 1307.3836 1316.1138 1319.6251 1327.8191 1333.8989 1341.6654 1344.2265 1346.7230 1355.8838 1364.1565 1375.7928 1381.8894 1396.7235 1400.9273 1417.2490 1424.6288 1453.2742 1455.5747 1456.3034 1459.6149 1464.4300 1468.1730 1469.4468 1474.8192 1481.9601 1491.2524 1493.4607 1626.9850 1646.3765 2904.3937 2916.9890 2959.8449 2960.5153 2976.7899 2980.8350 2983.6273 2987.3293 2993.1756 2994.9981 2996.2957 2999.1871 3007.0453 3007.4387 3020.1818 3026.4348 3026.6139 3030.6823 3043.1600 3044.7108 3052.1577 3053.6023 3078.4503 3086.0681 3090.5894 3094.5326 3095.6565 3142.5039 8.0914 6.8062 2.3699 4.0131 1.6680 2.0450 3.2531 3.3214 2.2827 2.9827 2.0354 2.4343 2.9041 1.5315 3.3576 3.4439 2.3847 2.5381 3.4467 2.6999 3.7179 5.0787 2.4791 2.9437 3.4613 3.7925 3.2794 2.5977 3.4806 2.9420 3.3431 3.4147 3.1029 3.4013 3.1287 2.9526 2.8736 4.0737 4.6289 3.1197 3.2505 2.6970 2.3699 3.7274 3.0815 2.1062 2.2624 1.9769 2.1942 2.1055 2.9966 2.2754 1.8570 2.4127 2.0235 2.1138 2.6887 2.2355 2.0087 2.1355 2.0797 2.2466 1.9580 2.0683 1.6709 2.7561 2.3820 2.4214 1.8651 2.6091 1.8742 2.2950 1.9498 1.4561 1.7337 2.1414 1.5444 2.1569 1.5686 1.8297 2.0489 1.3622 1.6147 1.5845 1.3992 1.4357 1.6787 1.4374 1.6546 1.3628 1.4276 1.4245 1.5889 1.4591 1.3871 1.6738 1.4427 1.3560 1.5539 1.4409 1.5006 1.5814 1.7061 1.5490 1.2554 1.2090 1.5117 1.3352 1.3233 1.0641 1.0475 1.0870 1.0966 1.1371 1.0902 1.0852 1.0818 1.0784 1.0674 1.0706 10.4951 9.2892 1.0811 1.0798 1.0623 1.0645 1.0611 1.0648 1.0615 1.0610 1.0743 1.0600 1.0617 1.0450 1.0729 1.0483 1.0633 1.0976 1.0970 1.0963 1.1020 1.1014 1.0955 1.1022 1.0986 1.1000 1.1010 1.0991 1.0974 1.1010 0.0028 0.0040 0.0027 0.0051 0.0025 0.0067 0.0162 0.0285 0.0261 0.0428 0.0318 0.0466 0.0606 0.0388 0.0882 0.1189 0.0973 0.1076 0.1723 0.1479 0.2272 0.3610 0.1921 0.2355 0.3249 0.3635 0.3539 0.3021 0.4425 0.4215 0.4913 0.5192 0.5305 0.6014 0.5900 0.5710 0.5757 0.8686 1.1042 0.7772 0.8502 0.8228 0.7584 1.3089 1.1025 0.8297 0.8989 0.8094 0.9182 0.8895 1.3223 1.0744 0.8896 1.2167 1.0710 1.1482 1.4897 1.2677 1.1752 1.2555 1.2431 1.3727 1.2041 1.2951 1.0662 1.7637 1.5570 1.6308 1.2884 1.8179 1.3493 1.6949 1.4677 1.1184 1.3591 1.7224 1.2572 1.7921 1.3120 1.5542 1.7547 1.1794 1.4012 1.4053 1.2709 1.3097 1.5595 1.3451 1.5568 1.3113 1.3924 1.4117 1.5968 1.4694 1.4156 1.7174 1.4986 1.4215 1.6480 1.5340 1.6035 1.7129 1.8707 1.7275 1.4125 1.3896 1.7480 1.5801 1.5824 1.3242 1.3076 1.3583 1.3765 1.4367 1.3845 1.3806 1.3864 1.3954 1.3985 1.4070 16.3682 14.8349 5.3730 5.4135 5.4832 5.4971 5.5399 5.5742 5.5675 5.5785 5.6710 5.6019 5.6158 5.5383 5.7158 5.5862 5.7146 5.9231 5.9204 5.9326 6.0131 6.0155 6.0130 6.0552 6.1340 6.1725 6.1960 6.2010 6.1961 6.4060 4.0195 1.6321 2.1777 4.0967 0.7243 0.4065 0.4154 1.6912 1.5008 1.6226 2.3733 3.7119 0.2602 0.5503 0.5966 7.4026 0.6325 0.2602 3.1849 4.9260 1.2047 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