Gaussian 09 GINC-KIMIK2034 CBGUSER 000147012 EM64L-G09RevD.01 20-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 260.20209999999986 0 1 AuxInfo=1/0/N:16,18,13,10,15,12,9,11,8,19,17,14,5,3,6,21,20,4,7,2,1/CRV:10.3,12.3,16.3,17.3,20.1,21.1/rA:47O1O1CCCCCCCCCCCC3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s6s8;s3;s4;s5;s10s11;s7;s12s14;s4;s7;s7;s14;s1s17;s2s19s20;s3;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8315.inp" -scrdir="/scratch/" chk=000147012.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 000147012 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 4 5 10 22 8 11 16 6 12 23 7 9 24 14 17 18 9 25 26 27 28 13 29 30 13 31 32 15 33 34 35 36 15 19 37 38 39 40 41 20 42 43 44 45 46 21 47 21 1.2209 1.2205 1.539 1.5319 1.5245 1.1032 1.5323 1.5358 1.5473 1.5606 1.5331 1.0958 1.5781 1.5548 1.1025 1.5359 1.5527 1.5465 1.5393 1.0977 1.0966 1.0943 1.0957 1.5383 1.0947 1.0956 1.5402 1.095 1.0973 1.5224 1.0963 1.0977 1.0955 1.0952 1.5113 1.3436 1.0972 1.0971 1.0946 1.0964 1.0931 1.4999 1.0977 1.0963 1.0945 1.0948 1.097 1.4709 1.0848 1.4963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 10 3 3 3 8 8 11 3 3 3 6 6 12 5 5 5 7 7 9 6 6 6 14 14 17 4 4 4 9 9 25 6 6 6 8 8 27 3 3 3 13 13 29 4 4 4 13 13 31 5 5 5 15 15 33 10 10 10 11 11 35 7 7 15 12 12 12 14 14 37 4 4 4 39 39 40 7 7 7 20 20 42 7 7 7 44 44 45 14 14 21 1 1 17 2 2 19 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 20 20 20 21 21 21 5 10 22 10 22 22 8 11 16 11 16 16 6 12 23 12 23 23 7 9 24 9 24 24 14 17 18 17 18 18 9 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 13 31 32 31 32 32 15 33 34 33 34 34 11 35 36 35 36 36 15 19 19 14 37 38 37 38 38 39 40 41 40 41 41 20 42 43 42 43 43 44 45 46 45 46 46 21 47 47 17 21 21 19 20 20 112.5279 103.5478 108.3387 119.1553 106.8181 105.9183 107.9857 100.1465 114.8878 114.9391 110.003 108.7302 108.8307 111.3484 109.188 109.974 109.7024 107.7782 112.9665 111.9196 105.7057 113.8542 106.2358 105.3273 109.5802 107.8698 112.0942 111.2679 107.7181 108.3365 111.4514 110.101 110.6443 108.5078 109.6402 106.3439 113.6486 110.2793 109.9373 108.8311 107.5934 106.2532 103.7966 112.1135 111.5889 111.2188 110.5658 107.5933 104.4073 113.3184 110.832 111.7645 109.1722 107.3287 111.1317 110.1916 110.1865 108.6852 109.6956 106.8436 106.5885 110.1438 111.2919 111.0378 110.3999 107.4198 116.7933 124.2152 118.95 112.3478 109.4504 108.5486 108.8391 111.285 106.1735 112.5578 110.1906 112.8544 106.8662 106.8911 107.1447 113.0532 111.0696 111.0288 106.2863 107.8774 107.2291 112.3295 111.7952 111.2275 107.4147 107.0553 106.7091 121.5012 121.8481 116.5391 125.0913 118.8257 115.9785 123.3623 119.1074 117.5098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 10 10 10 22 22 22 4 4 4 10 10 10 22 22 22 4 4 4 5 5 5 22 22 22 3 3 3 11 11 11 16 16 16 3 3 3 8 8 8 16 16 16 3 3 3 8 8 8 11 11 11 3 3 3 12 12 12 23 23 23 3 3 3 6 6 6 23 23 23 5 5 5 9 9 9 24 24 24 5 5 5 7 7 7 24 24 24 6 6 17 17 18 18 6 6 6 14 14 14 18 18 18 6 6 6 14 14 14 17 17 17 4 4 4 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 7 7 7 19 19 19 7 7 15 15 7 7 42 42 43 43 14 14 47 47 1 1 17 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 20 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 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 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 8 11 16 8 11 16 8 11 16 6 12 23 6 12 23 6 12 23 13 29 30 13 29 30 13 29 30 9 25 26 9 25 26 9 25 26 13 31 32 13 31 32 13 31 32 39 40 41 39 40 41 39 40 41 7 9 24 7 9 24 7 9 24 15 33 34 15 33 34 15 33 34 14 17 18 14 17 18 14 17 18 8 27 28 8 27 28 8 27 28 15 19 15 19 15 19 20 42 43 20 42 43 20 42 43 44 45 46 44 45 46 44 45 46 6 27 28 6 27 28 6 27 28 11 35 36 11 35 36 11 35 36 10 35 36 10 35 36 10 35 36 14 37 38 14 37 38 14 37 38 12 37 38 12 37 38 21 47 21 47 1 21 1 21 1 21 2 20 2 20 2 19 2 19 -62.9714 176.4672 60.1951 167.0527 46.4913 -69.7809 54.8997 -65.6618 178.0661 60.032 -178.5826 -59.6926 -178.5156 -57.1302 61.7599 -58.733 62.6523 -178.4576 -35.6387 -155.7747 83.4509 -161.4909 78.3732 -42.4012 78.2691 -41.8669 -162.6413 57.1034 -63.3596 179.376 167.9108 47.4478 -69.8166 -68.9862 170.5508 53.2864 -39.086 -160.9306 78.3357 -154.5005 83.6549 -37.0788 81.719 -40.1256 -160.8592 59.3104 178.487 -61.7879 -178.608 -59.4315 60.2936 -51.935 67.2416 -173.0333 178.4048 -51.5057 62.6447 56.1836 -173.727 -59.5766 -62.1908 67.8987 -177.9509 -178.8365 60.6265 -57.0288 -58.1198 -178.6569 63.6878 61.434 -59.103 -176.7583 -48.9234 -170.201 70.6148 -178.0254 60.697 -58.4873 66.5201 -54.7575 -173.9417 49.2376 -73.2732 169.8913 178.8668 56.356 -60.4795 -65.1457 172.3435 55.508 46.4261 -135.9492 165.6314 -16.7438 -75.7644 101.8604 160.993 41.6152 -77.6053 40.7718 -78.6061 162.1734 -77.4605 163.1616 43.9411 -54.8142 66.0294 -174.7936 65.8089 -173.3474 -54.1705 -173.7237 -52.8801 66.2968 -52.3354 70.9703 -174.2985 69.059 -167.6353 -52.9041 -175.1848 -51.879 62.8521 10.7773 131.3247 -109.6502 131.5181 -107.9345 11.0906 -109.011 11.5364 130.5615 18.0087 -101.963 139.008 140.8714 20.8997 -98.1293 -100.5499 139.4784 20.4494 54.9731 -66.0541 178.4729 176.3957 55.3684 -60.1046 -67.1201 171.8526 56.3796 -50.4637 70.914 -172.4205 131.7809 -106.8415 9.824 -3.8133 -179.8406 173.7637 -2.2636 136.8415 -46.9364 -101.0603 75.1618 13.6776 -170.1003 -178.7919 -0.4583 -2.5637 175.7699 21.4414 -156.9657 -155.0305 26.5624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 15931 NPrTT= 79920 LenC2= 14433 LenP2D= 46784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.18D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00233 0.00244 0.00315 0.00423 0.00499 0.00543 0.00588 0.00624 0.01282 0.01355 0.01420 0.01585 0.01983 0.02121 0.02231 0.02357 0.02760 0.03197 0.03453 0.03466 0.03587 0.03932 0.03985 0.04224 0.04242 0.04317 0.04469 0.04627 0.04680 0.04758 0.04815 0.04872 0.05003 0.05123 0.05176 0.05290 0.05342 0.05420 0.05507 0.05526 0.05545 0.05564 0.05623 0.05819 0.05992 0.06214 0.06589 0.06979 0.07025 0.07193 0.07250 0.07612 0.07838 0.08072 0.08190 0.08338 0.08535 0.08999 0.09476 0.09500 0.09812 0.10905 0.11064 0.11576 0.12568 0.12936 0.13741 0.14338 0.15500 0.15797 0.15972 0.15998 0.16002 0.16010 0.16074 0.16171 0.16308 0.18270 0.18950 0.19586 0.20688 0.21547 0.21989 0.23084 0.24770 0.25138 0.25321 0.26283 0.26483 0.26666 0.27010 0.27621 0.27709 0.27842 0.27979 0.28622 0.28776 0.28907 0.29190 0.29348 0.29908 0.30427 0.30893 0.31742 0.33185 0.33427 0.33673 0.33936 0.33945 0.33975 0.33994 0.34013 0.34040 0.34071 0.34091 0.34096 0.34126 0.34162 0.34167 0.34179 0.34208 0.34226 0.34256 0.34265 0.34300 0.34322 0.34357 0.34453 0.34574 0.35376 0.36690 0.55376 0.87402 0.94056 RFO step: Lambda=-1.21522966D-07. 1 2 0.00060755 0.00000033 0.00000028 0.00000013 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 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 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 2.37176 2.39264 2.95167 2.91619 2.92723 2.10858 2.92235 2.93806 2.93635 2.95526 2.91942 2.09960 2.99703 2.94115 2.10876 2.90550 2.95822 2.95393 2.93524 2.09811 2.09417 2.09078 2.08994 2.96969 2.08716 2.09207 2.96580 2.08908 2.09387 2.92327 2.09036 2.09683 2.08800 2.08750 2.86438 2.59919 2.10024 2.08828 2.08730 2.09085 2.08603 2.87273 2.10057 2.08400 2.08545 2.08497 2.08761 2.77967 2.07496 2.92021 1.98480 1.81600 1.84070 2.08869 1.85496 1.86157 1.88276 1.74995 1.97777 2.02128 1.92992 1.89768 1.89274 1.94707 1.90191 1.92155 1.91243 1.88795 1.98088 1.95872 1.83794 1.96945 1.84051 1.86283 1.90773 1.89256 1.95964 1.92528 1.88299 1.89581 1.94030 1.90247 1.93789 1.90770 1.90794 1.86586 1.97168 1.91920 1.91667 1.90033 1.89461 1.85767 1.81368 1.96193 1.93298 1.95312 1.93703 1.86664 1.82742 1.96801 1.91321 1.95883 1.92352 1.87314 1.94738 1.92270 1.90622 1.90702 1.91177 1.86698 1.85222 1.93395 1.94283 1.93830 1.93544 1.86251 2.04211 2.14694 2.09302 1.96728 1.88656 1.93529 1.89198 1.91978 1.85889 1.94928 1.91159 1.97282 1.87514 1.87569 1.87529 1.99461 1.88648 1.93974 1.86329 1.89112 1.88422 1.95265 1.93274 1.92845 1.88652 1.88396 1.87698 2.17277 2.09576 2.01272 2.15813 2.12945 1.99549 2.15166 2.12315 2.00775 -1.05987 3.10177 1.08271 2.92186 0.80031 -1.21875 0.96573 -1.15582 3.10831 1.01727 3.13637 -1.06346 -3.10612 -0.98701 1.09634 -0.99995 1.11916 -3.08068 -0.59740 -2.71264 1.48366 -2.83674 1.33121 -0.75568 1.34358 -0.77166 -2.85854 0.98469 -1.11933 3.11287 2.92800 0.82398 -1.22700 -1.18692 2.99224 0.94126 -0.68760 -2.82207 1.37555 -2.70741 1.44131 -0.64426 1.39089 -0.74358 -2.82914 1.05033 3.12542 -1.06746 -3.11659 -1.04150 1.04880 -0.87915 1.19595 -2.99694 3.11046 -0.91405 1.10598 0.97573 -3.04878 -1.02874 -1.09863 1.16004 -3.10311 -3.07702 1.08481 -0.96091 -0.97473 -3.09608 1.14138 1.11456 -1.00679 -3.05252 -0.87371 -2.97325 1.21517 -3.12693 1.05671 -1.03806 1.12924 -0.97030 -3.06507 0.91175 -1.21515 3.02949 -3.10684 1.04944 -0.98911 -1.09317 3.06311 1.02456 0.82460 -2.36795 2.90398 -0.28856 -1.31090 1.77974 2.84086 0.76927 -1.29538 0.75228 -1.31931 2.89922 -1.30816 2.90343 0.83878 -0.99632 1.10947 -3.09589 1.10692 -3.07047 -0.99265 -3.08920 -0.98341 1.09441 -0.95059 1.18690 -3.08075 1.15034 -2.99536 -0.97982 -3.09609 -0.95861 1.05693 0.16076 2.26669 -1.94672 2.28188 -1.89538 0.17440 -1.91753 0.18840 2.25818 0.33436 -1.76875 2.44661 2.47481 0.37169 -1.69613 -1.72176 2.45831 0.39048 0.91978 -1.17094 3.08076 3.05019 0.95947 -1.07202 -1.19310 2.99937 0.96788 -0.86868 1.21890 -3.03821 2.32221 -1.87339 0.15268 -0.07873 3.13303 3.01048 -0.06095 2.28032 -0.87727 -1.91819 1.20740 0.10726 -3.05034 -3.12066 -0.01651 -0.04623 3.05792 0.44018 -2.66464 -2.68570 0.49266 0.00009 -0.00005 -0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00011 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 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0.00001 0.00006 0.00000 0.00005 0.00017 -0.00008 0.00002 -0.00002 0.00004 0.00004 0.00001 -0.00013 0.00005 0.00000 0.00005 0.00006 0.00002 0.00006 0.00005 0.00049 0.00001 -0.00008 -0.00002 -0.00017 0.00016 0.00012 0.00014 -0.00009 -0.00013 -0.00003 0.00016 -0.00008 -0.00006 0.00018 -0.00011 -0.00013 0.00017 -0.00004 -0.00005 0.00028 -0.00002 -0.00028 -0.00001 0.00009 -0.00010 0.00006 0.00006 -0.00003 0.00001 0.00000 0.00023 -0.00015 0.00004 -0.00010 -0.00003 0.00001 0.00004 0.00004 -0.00017 0.00005 0.00003 0.00001 -0.00006 0.00001 -0.00009 0.00001 0.00006 0.00007 -0.00003 -0.00018 0.00008 -0.00002 0.00006 0.00009 -0.00018 0.00018 -0.00002 0.00001 0.00002 -0.00001 -0.00008 0.00013 -0.00014 0.00004 -0.00003 0.00008 -0.00022 0.00021 0.00000 -0.00033 -0.00011 0.00024 0.00010 -0.00002 0.00014 0.00001 -0.00004 -0.00010 0.00003 0.00007 0.00005 -0.00007 -0.00019 0.00004 0.00000 0.00010 0.00012 0.00008 0.00006 -0.00002 -0.00011 0.00002 -0.00003 0.00009 0.00006 -0.00013 0.00006 -0.00001 -0.00004 0.00023 0.00016 -0.00039 0.00005 0.00008 0.00027 0.00033 0.00036 0.00055 0.00024 0.00026 0.00045 0.00009 0.00000 0.00000 -0.00017 -0.00026 -0.00027 0.00001 -0.00007 -0.00008 -0.00037 -0.00035 -0.00038 -0.00018 -0.00015 -0.00019 -0.00038 -0.00035 -0.00039 -0.00046 -0.00038 -0.00031 -0.00049 -0.00041 -0.00035 -0.00049 -0.00041 -0.00035 -0.00022 -0.00008 -0.00013 -0.00032 -0.00017 -0.00022 -0.00044 -0.00029 -0.00035 -0.00138 -0.00137 -0.00139 -0.00117 -0.00116 -0.00119 -0.00116 -0.00115 -0.00117 0.00025 0.00006 0.00029 0.00015 -0.00004 0.00019 0.00017 -0.00002 0.00021 -0.00045 -0.00047 -0.00055 -0.00050 -0.00052 -0.00060 -0.00039 -0.00041 -0.00049 -0.00020 -0.00014 -0.00021 -0.00029 -0.00023 -0.00031 -0.00025 -0.00019 -0.00026 -0.00053 -0.00065 -0.00058 -0.00059 -0.00071 -0.00065 -0.00070 -0.00082 -0.00076 0.00056 0.00039 0.00055 0.00038 0.00054 0.00037 -0.00048 -0.00031 -0.00036 -0.00037 -0.00020 -0.00025 -0.00037 -0.00020 -0.00025 -0.00050 -0.00054 -0.00056 -0.00058 -0.00062 -0.00064 -0.00061 -0.00065 -0.00067 0.00082 0.00093 0.00099 0.00071 0.00082 0.00088 0.00064 0.00075 0.00081 0.00021 0.00029 0.00038 0.00020 0.00027 0.00037 0.00033 0.00040 0.00049 -0.00001 -0.00015 -0.00025 -0.00026 -0.00039 -0.00050 -0.00012 -0.00025 -0.00036 0.00083 0.00098 0.00074 0.00095 0.00110 0.00086 0.00096 0.00110 0.00086 -0.00089 -0.00115 -0.00094 -0.00073 -0.00100 -0.00079 0.00066 0.00030 0.00048 0.00013 -0.00079 -0.00066 -0.00106 -0.00093 -0.00088 -0.00075 -0.00136 -0.00161 -0.00102 -0.00127 0.00145 0.00169 0.00132 0.00156 2.37190 2.39255 2.95155 2.91613 2.92731 2.10866 2.92247 2.93806 2.93640 2.95521 2.91943 2.09966 2.99705 2.94117 2.10882 2.90546 2.95838 2.95384 2.93528 2.09814 2.09420 2.09075 2.08995 2.96969 2.08714 2.09213 2.96592 2.08909 2.09389 2.92329 2.09037 2.09689 2.08800 2.08754 2.86455 2.59912 2.10026 2.08826 2.08734 2.09089 2.08603 2.87260 2.10062 2.08400 2.08550 2.08503 2.08762 2.77973 2.07501 2.92070 1.98480 1.81592 1.84068 2.08852 1.85512 1.86169 1.88290 1.74986 1.97764 2.02125 1.93008 1.89761 1.89267 1.94724 1.90179 1.92143 1.91259 1.88792 1.98084 1.95900 1.83792 1.96917 1.84050 1.86291 1.90763 1.89262 1.95970 1.92525 1.88300 1.89581 1.94053 1.90232 1.93792 1.90760 1.90791 1.86586 1.97172 1.91924 1.91650 1.90039 1.89464 1.85768 1.81362 1.96194 1.93289 1.95313 1.93709 1.86670 1.82739 1.96783 1.91329 1.95881 1.92358 1.87323 1.94721 1.92288 1.90620 1.90703 1.91179 1.86697 1.85215 1.93408 1.94269 1.93833 1.93540 1.86260 2.04189 2.14715 2.09302 1.96695 1.88645 1.93553 1.89208 1.91976 1.85903 1.94929 1.91155 1.97272 1.87517 1.87576 1.87534 1.99454 1.88629 1.93978 1.86329 1.89123 1.88433 1.95273 1.93280 1.92843 1.88641 1.88398 1.87694 2.17286 2.09581 2.01259 2.15819 2.12943 1.99545 2.15189 2.12331 2.00736 -1.05982 3.10184 1.08298 2.92219 0.80067 -1.21820 0.96597 -1.15555 3.10876 1.01736 3.13638 -1.06346 -3.10629 -0.98727 1.09607 -0.99994 1.11908 -3.08076 -0.59777 -2.71298 1.48328 -2.83692 1.33105 -0.75587 1.34320 -0.77201 -2.85893 0.98423 -1.11971 3.11256 2.92750 0.82357 -1.22735 -1.18741 2.99183 0.94092 -0.68782 -2.82214 1.37542 -2.70772 1.44114 -0.64448 1.39045 -0.74387 -2.82949 1.04895 3.12406 -1.06886 -3.11777 -1.04266 1.04761 -0.88031 1.19480 -2.99812 3.11070 -0.91400 1.10627 0.97588 -3.04882 -1.02855 -1.09847 1.16002 -3.10290 -3.07748 1.08435 -0.96146 -0.97523 -3.09659 1.14078 1.11416 -1.00720 -3.05301 -0.87391 -2.97338 1.21495 -3.12723 1.05648 -1.03837 1.12899 -0.97049 -3.06534 0.91123 -1.21580 3.02890 -3.10743 1.04873 -0.98976 -1.09387 3.06229 1.02380 0.82516 -2.36755 2.90453 -0.28818 -1.31036 1.78012 2.84038 0.76897 -1.29574 0.75190 -1.31951 2.89897 -1.30854 2.90323 0.83853 -0.99681 1.10893 -3.09645 1.10635 -3.07109 -0.99329 -3.08980 -0.98406 1.09374 -0.94977 1.18782 -3.07976 1.15105 -2.99454 -0.97894 -3.09545 -0.95786 1.05774 0.16097 2.26697 -1.94633 2.28208 -1.89511 0.17477 -1.91720 0.18879 2.25868 0.33435 -1.76890 2.44636 2.47454 0.37130 -1.69663 -1.72189 2.45805 0.39012 0.92062 -1.16996 3.08150 3.05114 0.96057 -1.07116 -1.19214 3.00047 0.96874 -0.86957 1.21775 -3.03915 2.32148 -1.87439 0.15189 -0.07808 3.13333 3.01096 -0.06082 2.27953 -0.87793 -1.91925 1.20647 0.10638 -3.05108 -3.12202 -0.01812 -0.04725 3.05665 0.44163 -2.66295 -2.68438 0.49422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000013 0.005271 0.000608 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.642879e-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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 4 5 10 22 8 11 16 6 12 23 7 9 24 14 17 18 9 25 26 27 28 13 29 30 13 31 32 15 33 34 35 36 15 19 37 38 39 40 41 20 42 43 44 45 46 21 47 21 1.2551 1.2661 1.562 1.5432 1.549 1.1158 1.5464 1.5548 1.5538 1.5639 1.5449 1.1111 1.586 1.5564 1.1159 1.5375 1.5654 1.5632 1.5533 1.1103 1.1082 1.1064 1.1059 1.5715 1.1045 1.1071 1.5694 1.1055 1.108 1.5469 1.1062 1.1096 1.1049 1.1047 1.5158 1.3754 1.1114 1.1051 1.1046 1.1064 1.1039 1.5202 1.1116 1.1028 1.1036 1.1033 1.1047 1.4709 1.098 1.5453 -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 = 0.0001 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 4 4 4 5 5 10 3 3 3 8 8 11 3 3 3 6 6 12 5 5 5 7 7 9 6 6 6 14 14 17 4 4 4 9 9 25 6 6 6 8 8 27 3 3 3 13 13 29 4 4 4 13 13 31 5 5 5 15 15 33 10 10 10 11 11 35 7 7 15 12 12 12 14 14 37 4 4 4 39 39 40 7 7 7 20 20 42 7 7 7 44 44 45 14 14 21 1 1 17 2 2 19 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 20 20 20 21 21 21 5 10 22 10 22 22 8 11 16 11 16 16 6 12 23 12 23 23 7 9 24 9 24 24 14 17 18 17 18 18 9 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 13 31 32 31 32 32 15 33 34 33 34 34 11 35 36 35 36 36 15 19 19 14 37 38 37 38 38 39 40 41 40 41 41 20 42 43 42 43 43 44 45 46 45 46 46 21 47 47 17 21 21 19 20 20 113.7204 104.0492 105.4641 119.6732 106.2815 106.6601 107.8743 100.2647 113.3178 115.8109 110.5763 108.7293 108.4457 111.5588 108.9713 110.0969 109.574 108.1716 113.4963 112.2264 105.3062 112.8415 105.4535 106.7321 109.3048 108.4358 112.2792 110.3103 107.8871 108.6218 111.1711 109.0036 111.0327 109.3032 109.3166 106.9057 112.9691 109.9621 109.8171 108.881 108.5532 106.4366 103.9162 112.4101 110.7513 111.9058 110.9839 106.9504 104.7032 112.7589 109.6189 112.2328 110.2098 107.3228 111.5768 110.1624 109.2184 109.2645 109.5366 106.97 106.1245 110.8074 111.316 111.0563 110.8923 106.7141 117.004 123.0104 119.9215 112.7169 108.0919 110.8842 108.4026 109.9956 106.5065 111.6858 109.5259 113.0342 107.4377 107.4693 107.4463 114.2827 108.0871 111.1391 106.7588 108.3533 107.9577 111.8787 110.7381 110.492 108.0899 107.9428 107.5429 124.4904 120.0781 115.3202 123.652 122.0083 114.3332 123.2812 121.6475 115.0355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 5 5 5 10 10 10 22 22 22 4 4 4 10 10 10 22 22 22 4 4 4 5 5 5 22 22 22 3 3 3 11 11 11 16 16 16 3 3 3 8 8 8 16 16 16 3 3 3 8 8 8 11 11 11 3 3 3 12 12 12 23 23 23 3 3 3 6 6 6 23 23 23 5 5 5 9 9 9 24 24 24 5 5 5 7 7 7 24 24 24 6 6 17 17 18 18 6 6 6 14 14 14 18 18 18 6 6 6 14 14 14 17 17 17 4 4 4 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 7 7 7 19 19 19 7 7 15 15 7 7 42 42 43 43 14 14 47 47 1 1 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 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 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 8 11 16 8 11 16 8 11 16 6 12 23 6 12 23 6 12 23 13 29 30 13 29 30 13 29 30 9 25 26 9 25 26 9 25 26 13 31 32 13 31 32 13 31 32 39 40 41 39 40 41 39 40 41 7 9 24 7 9 24 7 9 24 15 33 34 15 33 34 15 33 34 14 17 18 14 17 18 14 17 18 8 27 28 8 27 28 8 27 28 15 19 15 19 15 19 20 42 43 20 42 43 20 42 43 44 45 46 44 45 46 44 45 46 6 27 28 6 27 28 6 27 28 11 35 36 11 35 36 11 35 36 10 35 36 10 35 36 10 35 36 14 37 38 14 37 38 14 37 38 12 37 38 12 37 38 21 47 21 47 1 21 1 21 1 21 2 20 2 20 2 19 2 -60.7262 177.7181 62.0345 167.4101 45.8544 -69.8293 55.3323 -66.2234 178.093 58.2851 179.701 -60.9317 -177.9677 -56.5518 62.8155 -57.293 64.1229 -176.5098 -34.2286 -155.4226 85.0075 -162.5333 76.2726 -43.2973 76.9814 -44.2127 -163.7825 56.4184 -64.133 178.3545 167.7619 47.2105 -70.302 -68.0056 171.443 53.9305 -39.3965 -161.6925 78.8133 -155.123 82.581 -36.9132 79.6921 -42.6039 -162.0981 60.1795 179.0736 -61.1612 -178.5676 -59.6735 60.0917 -50.3714 68.5228 -171.7121 178.216 -52.3714 63.368 55.9053 -174.6821 -58.9427 -62.947 66.4656 -177.7949 -176.3005 62.1552 -55.0561 -55.8479 -177.3922 65.3964 63.8593 -57.685 -174.8963 -50.0598 -170.3546 69.6239 -179.1601 60.5451 -59.4764 64.7005 -55.5942 -175.6157 52.2396 -69.6231 173.5767 -178.0088 60.1285 -56.6717 -62.634 175.5033 58.7031 47.2462 -135.6733 166.3861 -16.5334 -75.1088 101.9717 162.7693 44.076 -74.2197 43.1023 -75.5909 166.1133 -74.9523 166.3544 48.0586 -57.0847 63.5682 -177.3815 63.4221 -175.9251 -56.8747 -176.998 -56.3452 62.7051 -54.4646 68.0041 -176.514 65.9099 -171.6214 -56.1395 -177.3931 -54.9244 60.5575 9.2108 129.8715 -111.5386 130.7418 -108.5975 9.9924 -109.8663 10.7944 129.3843 19.1576 -101.342 140.1804 141.7959 21.2964 -97.1812 -98.6498 140.8506 22.373 52.6998 -67.0897 176.5145 174.7629 54.9735 -61.4224 -68.3594 171.8511 55.4553 -49.772 69.8379 -174.0766 133.0526 -107.3375 8.748 -4.5111 179.5094 172.4876 -3.4919 130.6527 -50.2641 -109.9041 69.1791 6.1454 -174.7714 -178.8004 -0.9457 -2.649 175.2057 25.2206 -152.6728 -153.8795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.20209999999986 AuxInfo=1/0/N:16,18,13,10,15,12,9,11,8,19,17,14,5,3,6,21,20,4,7,2,1/CRV:10.3,12.3,16.3,17.3,20.1,21.1/rA:47O1O1CCCCCCCCCCCC3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s6s8;s3;s4;s5;s10s11;s7;s12s14;s4;s7;s7;s14;s1s17;s2s19s20;s3;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.707999 0.000000 7.416615 7.692250 0.000000 7.731236 8.491718 1.539003 0.000000 6.206018 6.406902 1.531855 2.553743 0.000000 4.909959 5.499304 2.514981 2.999416 1.560557 0.000000 3.607918 4.196841 3.944335 4.474640 2.616767 1.578068 0.000000 6.790448 7.866391 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5.057535 6.733619 7.901644 3.689909 8.059089 1.375433 2.503843 7.205140 2.872135 3.451251 0.000000 1.255082 2.458506 6.406649 6.860902 5.173264 3.926065 2.592061 5.991415 4.559726 7.790981 8.238698 5.285408 8.843464 2.916023 4.424311 7.336650 1.520184 3.206749 2.544696 0.000000 2.453414 1.266129 6.630054 7.399653 5.325643 4.381263 3.048570 6.754570 5.415558 7.860662 8.704019 4.979772 9.073106 2.519287 3.891259 7.960655 2.575820 3.829794 1.470940 1.545310 0.000000 7.460055 7.631914 1.115815 2.148060 2.142881 2.675293 4.155527 2.640111 3.178533 2.153037 2.595211 2.782546 2.789845 4.497218 4.176691 3.519004 5.024812 5.130883 5.606809 6.355996 6.513932 0.000000 6.469364 6.942807 2.175004 2.846669 1.111058 2.200982 2.902238 3.437189 2.888230 2.959516 4.171110 2.166042 4.177012 3.339575 2.810440 2.807820 4.358288 2.938631 4.712881 5.482892 5.714371 3.068183 0.000000 5.099266 5.449435 2.719540 3.376297 2.147611 1.115907 2.168790 2.819833 2.160471 4.174126 4.487288 2.713072 5.038872 2.765543 3.273061 4.425091 2.685841 3.532940 3.707245 4.001906 4.307848 2.395091 3.079293 0.000000 6.924365 7.892301 2.765828 2.177697 3.432397 2.883511 4.328934 1.110272 2.187575 4.056635 2.783272 4.603036 4.025053 5.316651 5.608620 3.501562 4.592072 5.202256 6.333693 6.086490 6.763344 2.418431 4.107149 2.659253 0.000000 7.236518 8.714713 3.496782 2.202197 4.039733 3.539497 4.800444 1.108185 2.186201 4.637494 2.987166 5.498358 4.419490 6.065483 6.373499 2.759662 5.092812 5.167994 7.185841 6.595086 7.525460 3.676897 4.271112 3.824517 1.782236 0.000000 5.463128 7.011447 3.408613 2.853863 2.916805 2.195955 2.864419 2.179212 1.106391 4.721943 4.351341 4.336618 5.254489 4.263400 4.703876 2.808509 3.454223 2.773206 5.422328 4.829070 5.770043 3.937084 2.778309 3.086421 3.091137 2.473870 0.000000 4.749060 6.346445 3.914940 3.502398 3.540721 2.193757 2.834568 2.174608 1.105947 5.431080 4.776911 4.730697 5.872319 4.252463 5.068908 4.103131 2.665377 3.441992 5.137028 4.135469 5.196851 3.945836 3.904810 2.478622 2.477057 2.505155 1.771911 0.000000 9.209047 8.983735 2.218966 3.416357 3.108949 4.440954 5.648947 4.628733 5.138981 1.104476 3.345670 3.064820 2.232611 5.556538 4.565939 4.145176 6.876119 6.308204 6.690463 8.042976 7.910112 2.421701 3.558499 4.441322 4.678964 5.534063 5.557259 6.095005 0.000000 9.073649 9.245380 2.200069 2.911898 2.857846 4.315708 5.440592 4.341938 4.746166 1.107077 3.190474 3.330735 2.222892 5.604090 4.620215 2.941035 6.807256 5.664636 6.900784 8.011282 8.076181 3.074511 2.726409 4.740153 4.803747 5.082819 4.809507 5.828854 1.777204 0.000000 9.837150 10.776807 3.389316 2.229170 4.734310 5.208139 6.724047 3.108662 4.525730 3.410392 1.105493 5.933500 2.235664 7.569097 7.262905 2.674598 7.483096 7.097969 8.829392 8.983016 9.567970 3.677914 4.908093 5.394096 3.388744 3.075889 4.742510 5.265745 4.298311 3.886743 0.000000 9.176899 9.811305 2.773390 2.191307 4.214418 4.540041 6.125524 2.732127 4.155096 3.088392 1.108026 5.188806 2.211863 6.812081 6.584772 3.473036 6.758590 6.876194 7.945463 8.230619 8.675913 2.502247 4.781506 4.369729 2.433297 3.122583 4.764942 4.781226 3.671232 3.980521 1.783055 0.000000 7.498894 6.965061 2.821710 4.279064 2.188231 3.514387 4.053457 5.068568 4.766637 2.852642 5.049256 1.106170 4.415368 3.491327 2.178468 4.725434 5.472044 4.607578 4.568722 6.317460 5.935723 3.203335 2.487101 3.735700 5.290501 6.097511 5.047028 5.656477 2.568854 2.809301 6.022521 5.419889 0.000000 6.642793 5.983464 2.751632 4.222522 2.178627 2.821984 3.448738 4.558348 4.223753 3.394739 4.987619 1.109597 4.724581 2.869973 2.184535 5.142100 4.527969 4.556950 3.763671 5.402265 4.996116 2.519836 3.083496 2.521945 4.452198 5.663767 4.851989 4.876905 3.069804 3.860224 6.059128 5.008683 1.780815 0.000000 10.618566 11.068965 3.282985 3.083700 4.589210 5.698102 7.105867 4.559524 5.602418 2.219022 2.220373 5.350753 1.104923 7.542458 6.770080 3.204184 8.235831 7.406665 8.838106 9.614942 9.877829 3.812776 4.617635 5.951826 4.883614 4.948713 5.734674 6.582616 2.904751 2.368432 2.414743 3.053876 4.991551 5.588558 0.000000 10.530471 10.699981 3.155568 3.357201 4.629042 5.608803 7.098305 4.579767 5.709470 2.225295 2.218086 5.131683 1.104656 7.385149 6.668679 4.185514 8.088142 7.755694 8.552465 9.450552 9.586680 3.139975 5.055464 5.522052 4.491527 5.146366 6.162837 6.569443 2.391809 3.015277 2.836998 2.380340 4.869800 5.007607 1.772900 0.000000 5.851761 5.431770 4.265341 5.349547 2.837407 3.421736 2.927582 5.684954 4.718771 4.839569 6.582623 2.167024 6.337845 2.143917 1.111398 5.435574 4.377489 2.957921 3.130298 4.814026 4.410419 4.761488 2.636549 3.998296 6.113009 6.601717 4.700001 5.405622 4.895704 4.566350 7.440165 7.017602 2.456481 3.085210 6.829593 7.005169 0.000000 6.086559 4.860867 4.742209 6.088902 3.519380 3.973060 3.535841 6.348990 5.497438 5.270053 7.128577 2.198397 6.788721 2.159690 1.105072 6.556640 4.686187 4.184259 2.589860 4.928024 4.059587 4.863791 3.826552 4.069650 6.480997 7.383031 5.796052 6.050883 4.982450 5.270425 8.121963 7.335747 2.538065 2.506004 7.450632 7.214892 1.776035 0.000000 8.992044 9.882044 2.881746 2.214245 3.546074 4.461808 5.630954 3.521089 4.106630 2.742553 2.711330 4.747348 2.752475 6.361624 5.809796 1.104551 6.795462 5.503600 7.733500 8.140283 8.628086 3.877278 3.088310 5.140178 4.358781 3.785232 3.809316 5.144000 3.817677 2.348758 2.810509 3.789316 4.636918 5.367587 2.525920 3.851637 5.599721 6.725829 0.000000 8.582935 9.935777 3.549285 2.188122 4.159384 4.470081 5.642699 2.783119 3.515952 4.001728 2.828687 5.626672 3.708045 6.727748 6.567315 1.106432 6.474213 5.489072 8.047279 7.895826 8.674902 4.325060 3.828970 5.140486 3.751143 2.534879 3.120558 4.331547 5.100722 3.938065 2.552499 3.717008 5.824754 6.145177 3.670989 4.724573 6.436726 7.592313 1.782325 0.000000 7.386748 8.558826 2.909432 2.230534 2.882448 3.333899 4.254883 2.838773 2.807470 3.565291 3.512204 4.304617 4.002508 5.234164 5.016537 1.103878 5.335082 3.921135 6.578129 6.640124 7.293792 3.887482 2.252063 4.244832 3.882744 3.112242 2.202954 3.802524 4.578571 3.279481 3.756523 4.369359 4.538968 5.033487 4.126363 5.076066 4.753733 6.064958 1.780626 1.781880 0.000000 3.068197 3.872653 4.945402 5.329519 4.079669 2.629454 2.183255 4.324406 3.170680 6.424838 6.539908 4.431165 7.272604 2.900263 4.206102 6.145570 1.111574 3.487032 3.120821 2.126273 2.861416 4.662632 4.712355 2.287815 4.172087 5.002526 3.866573 2.677219 6.690664 6.881730 7.312790 6.359424 5.536017 4.286544 8.149993 7.774600 4.869502 4.857622 7.007890 6.677215 5.719454 0.000000 2.565381 4.558229 5.364786 5.375059 4.406080 2.924830 2.216279 4.276856 2.845773 6.863642 6.769157 5.131718 7.643006 3.500125 4.792897 5.786414 1.102807 2.697843 3.924859 2.140770 3.504901 5.404368 4.658583 3.215573 4.510077 4.672628 3.065906 2.198667 7.363801 7.120796 7.351366 6.798967 6.166838 5.335828 8.358000 8.340295 5.088889 5.639630 6.736241 6.146277 5.162005 1.790999 0.000000 4.949742 5.773593 4.316096 4.712678 2.927585 2.864113 2.224177 4.705721 3.461103 5.260754 6.211024 3.476600 6.440052 2.799082 2.947998 4.419478 3.522161 1.103571 3.914001 4.207867 4.592418 5.003319 2.303551 3.878520 5.429133 5.333548 2.983044 4.056988 5.778863 4.947012 6.828097 6.755062 4.026602 4.393331 6.831557 7.336072 2.384883 3.940373 4.888783 5.163092 3.442647 4.355543 3.732784 0.000000 4.027095 5.711570 4.860484 4.814380 3.704156 2.898077 2.209558 4.273316 2.819200 6.098134 6.366571 4.610782 7.001490 3.478997 4.220398 4.590053 2.754893 1.103320 4.386305 3.577053 4.537447 5.394773 3.338519 3.856726 5.003896 4.644139 2.208423 2.999146 6.753528 5.976494 6.849200 6.790806 5.376489 5.294444 7.452902 7.909870 3.972837 5.234059 5.370731 5.027049 3.640742 3.702875 2.450483 1.786430 0.000000 3.407667 4.499946 5.659108 6.038334 4.215129 3.573105 2.207460 5.641011 4.148955 6.790208 7.569256 4.536559 7.958538 2.724633 3.574171 5.925222 2.804444 1.104714 3.275062 2.906835 3.438101 6.115506 3.907231 4.359024 6.213052 6.204054 3.802945 4.300082 7.221271 6.613808 8.202631 7.951996 5.283948 5.230263 8.456255 8.792512 3.244324 4.360742 6.541378 6.545702 4.960273 3.855478 3.020260 1.785892 1.781147 0.000000 4.562327 2.636575 6.217355 7.359796 4.906704 4.587735 3.556884 7.142057 6.006578 7.115287 8.528567 3.968782 8.515883 2.147390 2.707207 7.936965 3.960239 4.364003 1.098021 3.527949 2.179637 6.129829 5.314130 4.487450 7.145738 8.097063 6.383998 6.158067 6.916309 7.259346 9.505616 8.564408 4.676060 3.962684 9.290051 8.932513 3.344839 2.320537 8.358772 8.845544 7.341985 4.109725 5.020936 4.654661 5.365837 4.127204 0.000000 0.7417193 0.1732495 0.1546366 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= 254 254 254 254 254 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 15931 NPrTT= 79920 LenC2= 14389 LenP2D= 46548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.57D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 253 253 253 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -888.341819971984 -888.514410986144 -0.172591014160 -888.671876168366 -0.157465182222 -885.847467189845 2.824408978521 -888.477636514435 -2.630169324590 -888.794708230183 -0.317071715748 -888.829977444910 -0.035269214727 -888.844826343636 -0.014848898726 -888.845858963163 -0.001032619527 -888.845861517504 -0.000002554341 -888.845871284353 -0.000009766849 -888.846527453357 -0.000656169005 -888.846528555595 -0.000001102238 -888.846528432869 0.000000122726 -888.846528593468 -0.000000160599 -888.846528607198 -0.000000013730 -888.846528608228 -0.000000001030 -888.846528608616 -0.000000000387 -888.846528608626 -0.000000000010 -888.846528608652 -0.000000000026 -888.846528609 20 8.854729428217e+02 -5.650793873224e+03 2.084764812998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.99953115e+00 -5.54715405e-01 3.78400342e-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 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 -0.033693761 0.042799024 0.011745867 -0.064128647 -0.019003291 -0.020178245 -0.008217262 -0.002354327 0.010004338 0.001800954 0.010566992 -0.004434082 -0.002438294 -0.000416117 -0.009303925 0.005695164 0.000117270 0.004999645 0.004134190 0.001417845 -0.005841213 -0.001860973 -0.000083211 0.000832040 -0.003792340 -0.001668285 0.001619173 -0.001758371 -0.010013943 0.000514022 0.004217674 0.004890809 -0.002008184 0.005207994 0.001973728 0.003778038 0.012139349 -0.003908372 -0.000060347 0.026749647 -0.001431678 0.007243739 -0.004051790 -0.001339411 -0.003001479 -0.001878447 -0.003183137 -0.000907693 0.000228801 0.002683584 0.007376726 -0.000571127 0.000031220 0.004755261 -0.021350612 0.009430294 -0.006903227 0.029198770 -0.013116951 -0.006493479 0.044991457 -0.014325650 0.010919982 -0.001334675 0.004415570 -0.006974302 0.001475232 0.001054405 0.008992665 -0.001899502 -0.003616232 -0.007420115 0.001501929 -0.002388829 -0.007908117 0.001756764 0.007171555 0.001795059 -0.000255751 0.001649269 0.007778309 -0.005698169 0.004173241 -0.002485775 -0.001406159 -0.006594539 -0.001121256 -0.001459309 -0.002395305 0.006569201 0.003917823 0.005438082 0.001649951 -0.002548649 0.003226560 -0.006025637 0.005075340 -0.004352462 0.001636641 -0.000245460 0.000034869 -0.007422342 0.005893451 -0.000853109 0.002764831 0.003960201 -0.003246799 -0.003795034 0.002292656 0.000801283 0.008424586 -0.006720363 -0.003354291 -0.000491298 0.004258869 -0.005425060 0.001510746 0.002502009 0.005858577 -0.001077841 -0.006179224 0.000313254 0.003750746 0.004063616 -0.002742514 -0.007637163 0.002248703 0.004552699 0.000735227 0.004234756 -0.003964053 0.002606763 0.001892465 0.005643341 -0.000711649 -0.005533070 -0.001125786 0.001012108 -0.002415861 -0.007340118 -0.000813260 0.064128647 0.010381547 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -888.861827067545 -888.861845911929 -0.000018844384 -888.861843888125 0.000002023804 -888.861846265466 -0.000002377341 -888.861846290194 -0.000000024728 -888.861846312901 -0.000000022707 -888.861846314982 -0.000000002081 -888.861846315061 -0.000000000079 -888.861846315126 -0.000000000065 -888.861846315 9 8.842222918347e+02 -5.609397885885e+03 2.064787877780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.770160 -18.758949 -9.995895 -9.987755 -9.948654 -9.947984 -9.919755 -9.918847 -9.918369 -9.916926 -9.911818 -9.911346 -9.908985 -9.904832 -9.902412 -9.902305 -9.898227 -9.896547 -9.895596 -9.892758 -9.887702 -0.968833 -0.942099 -0.807687 -0.783072 -0.736570 -0.733873 -0.703751 -0.681916 -0.665780 -0.652681 -0.629056 -0.619765 -0.609538 -0.569014 -0.564350 -0.546527 -0.526333 -0.505846 -0.496683 -0.478578 -0.451996 -0.442775 -0.438711 -0.430930 -0.424680 -0.412264 -0.408723 -0.403304 -0.391968 -0.383423 -0.379199 -0.375999 -0.370374 -0.366260 -0.360602 -0.357839 -0.351482 -0.348736 -0.343991 -0.336788 -0.333210 -0.329659 -0.321999 -0.313031 -0.310014 -0.302845 -0.298754 -0.292956 -0.289422 -0.282072 -0.275528 -0.272757 -0.266192 -0.251559 -0.241527 -0.228134 -0.189494 -0.123193 -0.066840 0.025787 0.057302 0.059673 0.068393 0.073546 0.081352 0.087263 0.087514 0.093077 0.099202 0.102634 0.107783 0.113962 0.115111 0.121007 0.121534 0.126536 0.127767 0.135570 0.139805 0.143045 0.144956 0.150711 0.153167 0.160121 0.163070 0.169906 0.173131 0.178958 0.184204 0.187476 0.190629 0.195120 0.197571 0.199792 0.206014 0.210861 0.213458 0.220220 0.225308 0.235141 0.238229 0.241184 0.246683 0.248898 0.258306 0.269730 0.272958 0.281784 0.285460 0.287323 0.293293 0.296169 0.307269 0.312433 0.319744 0.325200 0.330515 0.332672 0.339689 0.344380 0.351182 0.352223 0.366866 0.368871 0.375038 0.383229 0.387935 0.394292 0.401646 0.416139 0.419316 0.420804 0.427532 0.440984 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29.117057 15.954460 15.954828 15.954978 15.958431 15.957917 15.955817 15.952544 15.954223 15.956896 15.958912 15.956873 15.955604 15.956554 15.956737 15.957023 15.958770 15.957479 15.957219 15.956023 2.587716 2.740392 1.326449 1.323330 1.386982 1.409621 1.424105 1.513946 1.522950 1.429503 1.404530 1.508282 1.374468 1.490909 1.411092 1.413504 1.417998 1.277098 1.288090 1.317334 1.161091 1.203717 1.094635 1.110726 1.108709 1.132508 1.134908 1.224645 1.112470 1.396732 1.208392 1.195196 1.510475 1.723993 1.177844 1.567007 1.203008 1.448986 1.164042 1.093548 1.370218 1.432538 1.292028 1.237217 1.649032 1.260357 1.310885 1.282847 1.289692 1.399412 1.181447 1.274662 1.472299 1.458023 1.544223 2.358516 2.351786 2.029262 1.808209 1.849154 1.043132 1.118937 1.110850 1.148286 1.205881 1.072219 1.036491 1.164765 1.092870 1.185491 1.102802 1.263345 1.300270 1.178880 1.273610 1.142063 1.163622 1.274184 1.376517 1.256832 1.220420 1.041760 1.292447 1.297495 1.242367 1.276866 1.436229 1.217795 1.157571 1.765560 1.509955 1.404161 1.307826 1.413697 1.296630 1.454325 1.317308 1.404506 1.795838 1.504329 1.523395 1.582002 1.623616 1.343014 1.187979 1.758700 1.441639 1.582338 1.286399 1.852563 1.729346 1.545286 1.785760 1.651273 1.867528 1.811043 1.648621 1.874825 1.784712 2.041735 1.826047 1.594283 1.897638 1.917386 2.019366 2.051098 1.869078 1.713175 2.297859 2.191212 1.887208 2.166481 2.121284 2.470405 2.350066 2.341170 2.037420 2.141658 2.158950 2.170623 2.187731 2.382643 2.333131 2.147174 2.420272 2.026730 2.295395 2.127844 2.479889 2.462526 2.119599 2.005184 2.028633 2.072046 2.050481 1.957308 1.976752 2.146874 1.994280 2.143366 2.108557 2.141890 2.118348 2.317479 2.299550 2.133948 2.359511 2.429296 2.462440 2.496270 2.610066 2.748453 2.666923 2.553165 2.635433 2.899419 3.041578 2.987380 3.016325 2.857351 2.804618 2.969608 3.055114 3.018190 2.967792 2.979472 2.885515 2.791714 2.972753 2.928159 2.755007 2.729151 2.750867 2.639229 2.867438 2.700942 2.670466 2.720152 2.724835 2.772612 2.882175 2.779077 2.736167 2.699561 2.763417 2.775780 2.740861 2.851008 2.921717 2.864766 2.919721 2.906373 2.850038 3.061189 3.136291 3.000064 3.478552 3.421219 4.868430 5.163786 57.419226 57.421834 57.412448 57.397658 57.410109 57.412850 57.398431 57.397938 57.404657 57.402640 57.389461 57.396518 57.395792 57.372551 57.387364 57.393953 57.396262 57.393735 57.405159 105.845037 105.840810 8.842222918347D+02 PT5095.900S 2017-07-20T11:14:12.000+02:00 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 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 -0.122822 -0.161872 -0.126503 0.484859 -0.144950 -0.093664 0.195219 -0.560469 -0.545162 -0.595331 -0.593951 -0.500253 -0.436137 0.589240 -0.656331 -0.838769 -0.607895 -0.805263 -0.613733 -0.002277 0.081588 0.222971 0.245529 0.211971 0.211216 0.217131 0.228917 0.231841 0.220020 0.238703 0.228594 0.224321 0.236974 0.227153 0.222514 0.219645 0.234609 0.242442 0.236401 0.223893 0.227375 0.264176 0.255563 0.227594 0.238214 0.243348 0.273363 0.00000 -9.94798 -9.91975 -9.91885 -9.91837 -9.91693 -9.91182 -9.91135 -9.90899 -9.90483 -9.90241 -9.90230 -9.89823 -9.89655 -9.89560 -9.89276 -9.88770 -0.96883 -0.94210 -0.80769 -0.78307 -0.73657 -0.73387 -0.70375 -0.68192 -0.66578 -0.65268 -0.62906 -0.61977 -0.60954 -0.56901 -0.56435 -0.54653 -0.52633 -0.50585 -0.49668 -0.47858 -0.45200 -0.44277 -0.43871 -0.43093 -0.42468 -0.41226 -0.40872 -0.40330 -0.39197 -0.38342 -0.37920 -0.37600 -0.37037 -0.36626 -0.36060 -0.35784 -0.35148 -0.34874 -0.34399 -0.33679 -0.33321 -0.32966 -0.32200 -0.31303 -0.31001 -0.30284 -0.29875 -0.29296 -0.28942 -0.28207 -0.27553 -0.27276 -0.26619 -0.25156 -0.24153 -0.22813 -0.18949 -0.12319 -0.06684 0.02579 0.05730 0.05967 0.06839 0.07355 0.08135 0.08726 0.08751 0.09308 0.09920 0.10263 0.10778 0.11396 0.11511 0.12101 0.12153 0.12654 0.12777 0.13557 0.13980 0.14304 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1.25964 1.27797 1.29649 1.31088 1.33285 1.34619 1.36397 1.41117 1.44641 1.46253 1.53121 1.62052 1.62961 1.65913 1.72237 22.35671 22.47721 22.52350 22.54221 22.58671 22.59411 22.60327 22.62064 22.63284 22.64790 22.65261 22.66831 22.67440 22.69338 22.70714 22.72540 22.73459 22.75446 22.77528 41.52364 41.55721 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 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0.14643 -0.02665 -0.01674 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13258 0.85908 0.98395 0.86225 1.23436 1.18733 0.93137 0.31587 0.31197 0.32545 1.13258 0.85908 0.98221 0.86900 1.06503 1.33690 0.94625 0.23769 0.43419 0.32836 1.17435 0.81392 0.71785 0.61355 0.86530 0.85719 0.89002 0.02941 0.04298 0.09064 1.17438 0.81393 0.72251 0.49922 0.85797 0.85989 0.84903 -0.09193 -0.02813 -0.10050 1.17430 0.81392 0.71644 0.61608 0.86844 0.85624 0.89795 0.04315 0.02638 0.13524 1.17437 0.81394 0.71725 0.62912 0.83935 0.86842 0.88908 -0.01918 0.04579 0.11684 1.17438 0.81374 0.71359 0.64845 0.86479 0.84573 0.85504 0.05250 -0.06654 -0.08444 1.17430 0.81411 0.71991 0.67044 0.85778 0.90035 0.89663 0.10626 0.18735 0.21128 1.17426 0.81411 0.71754 0.66991 0.87632 0.87419 0.91424 0.12139 0.15483 0.21080 1.17430 0.81417 0.72013 0.65335 0.84522 0.89748 0.91192 0.08934 0.18554 0.28145 1.17433 0.81412 0.72179 0.66891 0.87738 0.86744 0.90271 0.15248 0.14299 0.24218 1.17428 0.81414 0.72084 0.65855 0.86143 0.89123 0.90818 0.07998 0.15261 0.21960 1.17433 0.81422 0.72167 0.63044 0.88096 0.84562 0.91381 0.14658 0.09476 0.19957 1.17454 0.81374 0.76370 0.39930 0.90930 0.90376 0.70483 -0.11488 -0.26433 0.14211 1.17423 0.81411 0.71922 0.70189 0.88243 0.89371 0.90972 0.15048 0.17047 0.22329 1.17424 0.81424 0.72172 0.72792 0.91790 0.91684 0.87486 0.25337 0.25485 0.15987 1.17425 0.81405 0.72265 0.68149 0.86423 0.92016 0.90352 0.07273 0.21464 0.23638 1.17423 0.81420 0.72120 0.73707 0.93156 0.92610 0.85099 0.24484 0.23934 0.14394 1.17437 0.81391 0.74691 0.62120 0.90058 0.92892 0.79597 0.12122 0.21092 0.25442 1.17466 0.81368 0.79105 0.40870 0.90195 0.88077 0.66341 0.09569 0.08718 0.16201 1.17460 0.81382 0.78961 0.37865 0.85596 0.91886 0.70674 0.05056 0.04978 0.16274 0.51566 0.28431 0.51755 0.24855 0.51392 0.28505 0.51366 0.28330 0.51429 0.27450 0.51682 0.26354 0.51771 0.25561 0.51685 0.26951 0.51619 0.25544 0.51550 0.26293 0.51536 0.26907 0.51567 0.25364 0.51331 0.26773 0.51605 0.26642 0.51577 0.27187 0.50856 0.26422 0.51368 0.24728 0.51321 0.25439 0.51101 0.27030 0.51490 0.26422 0.50464 0.24340 0.51013 0.23573 0.51287 0.26558 0.51139 0.25303 0.51029 0.24755 0.51030 0.23017 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 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 -0.144201 -0.191294 -0.095202 0.443639 -0.148143 -0.074981 0.182740 -0.538406 -0.527595 -0.572897 -0.564313 -0.480851 -0.421960 0.567928 -0.639557 -0.815808 -0.604107 -0.783486 -0.568426 0.020905 0.098687 0.200023 0.233903 0.201028 0.203046 0.211210 0.219643 0.226678 0.213643 0.228366 0.221562 0.215562 0.230684 0.218960 0.217525 0.212359 0.227214 0.239040 0.232395 0.218687 0.220874 0.251966 0.254143 0.221546 0.235584 0.242160 0.259527 0.00000 3.13973026e+00 -6.22657125e-01 3.88560778e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.9804 -1.5826 0.9876 8.1955 -173.8965 -126.3866 -124.6504 6.5605 -4.7545 -2.2011 -32.2520 15.2579 16.9941 6.5605 -4.7545 -2.2011 237.7483 -22.7025 -11.9525 1.4962 -27.9358 27.6587 -15.8798 -0.4365 -3.0149 10.2388 -8827.5893 -1546.1994 -633.9886 115.7362 -157.1129 76.4663 -5.6495 -7.5487 -15.6225 -1579.1501 -1326.3067 -368.2156 -39.0780 8.5843 -24.8206 0 -888.8618463 7.154E-9 3.102E-5 -23.978587,11.3438846,12.6347024,4.8775674,-3.5348694,-1.6364677 C01 [X(C19H26O2)] 3.1397303 -0.6226571 0.3885608 @ -0.000059816 0.000073990 0.000024882 0.000039026 0.000027595 0.000018519 -0.000008915 0.000023472 0.000025280 0.000001414 -0.000008780 -0.000020619 -0.000020142 -0.000005423 -0.000013138 0.000051879 -0.000016792 -0.000012614 0.000021967 0.000004992 0.000029349 -0.000013417 0.000012732 0.000005067 -0.000022405 0.000027392 0.000003996 0.000012375 -0.000014978 -0.000015775 -0.000015059 -0.000003780 -0.000032258 0.000003092 0.000014881 0.000013702 0.000006848 -0.000019999 0.000030484 -0.000035384 0.000043947 -0.000075251 -0.000002945 -0.000066010 0.000028399 0.000015350 -0.000024283 0.000028823 -0.000059565 0.000010509 0.000055576 -0.000008261 -0.000015155 -0.000008036 0.000053302 0.000075055 0.000049409 0.000158634 0.000044896 0.000018053 -0.000112167 -0.000156272 -0.000074099 0.000001150 0.000009730 -0.000025834 0.000011820 -0.000006071 0.000015376 -0.000007155 -0.000011549 -0.000010438 0.000000259 -0.000008322 -0.000003187 0.000000254 0.000000899 -0.000000230 0.000004346 -0.000000786 -0.000010650 -0.000002467 -0.000010996 -0.000001288 -0.000002756 0.000003543 0.000000860 -0.000003556 0.000000837 0.000011811 -0.000009309 -0.000006680 0.000007262 -0.000001386 -0.000007774 -0.000007994 -0.000015329 -0.000009129 -0.000009262 -0.000004456 0.000006287 -0.000011283 -0.000003706 -0.000004425 -0.000010610 -0.000014652 -0.000013292 -0.000016467 0.000020489 0.000015933 0.000005421 -0.000011786 0.000018891 0.000012026 0.000007718 -0.000012597 -0.000007268 0.000010700 -0.000001289 -0.000009189 -0.000000042 -0.000001102 -0.000013588 0.000003379 -0.000009605 -0.000019202 -0.000000680 0.000003214 -0.000003180 0.000011146 0.000004006 0.000009189 0.000014258 0.000009859 0.000007663 0.000002927 0.000008440 -0.000005652 -0.000016978 -0.000006013 0.000015964 260.20209999999986 AuxInfo=1/0/N:16,18,13,10,15,12,9,11,8,19,17,14,5,3,6,21,20,4,7,2,1/CRV:10.3,12.3,16.3,17.3,20.1,21.1/rA:47O1O1CCCCCCCCCCCC3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s6s8;s3;s4;s5;s10s11;s7;s12s14;s4;s7;s7;s14;s1s17;s2s19s20;s3;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000147012 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:16,18,13,10,15,12,9,11,8,19,17,14,5,3,6,21,20,4,7,2,1/CRV:10.3,12.3,16.3,17.3,20.1,21.1/rA:47O1O1CCCCCCCCCCCC3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s6s8;s3;s4;s5;s10s11;s7;s12s14;s4;s7;s7;s14;s1s17;s2s19s20;s3;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31294.inp" -scrdir="/scratch/" chk=000147012-Freq.chk nprocshared=8 mem=21GB #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 000147012 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000166 0.000043 0.010543 0.002641 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.472713e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1771.5258596435 262 608 262 78 78 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 47 47 47 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 0 260.20209999999986 AuxInfo=1/0/N:16,18,13,10,15,12,9,11,8,19,17,14,5,3,6,21,20,4,7,2,1/CRV:10.3,12.3,16.3,17.3,20.1,21.1/rA:47O1O1CCCCCCCCCCCC3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s6s8;s3;s4;s5;s10s11;s7;s12s14;s4;s7;s7;s14;s1s17;s2s19s20;s3;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.912704 0.000000 7.474133 7.815926 0.000000 7.767966 8.627101 1.561957 0.000000 6.260327 6.534934 1.543179 2.600073 0.000000 4.957321 5.616666 2.520757 3.020692 1.563854 0.000000 3.639570 4.314583 3.964962 4.513939 2.634118 1.585959 0.000000 6.783719 7.954005 2.512755 1.546439 3.031560 2.592635 4.009697 0.000000 5.326241 6.638669 2.935556 2.557168 2.590246 1.556391 2.618010 1.553263 0.000000 8.889406 9.012471 1.549023 2.452321 2.673507 3.983731 5.294393 3.816021 4.415802 0.000000 9.174714 9.894280 2.392165 1.554753 3.834906 4.391271 5.945505 2.627248 3.971396 2.510511 0.000000 6.481660 6.057388 2.553458 3.965065 1.544889 2.548064 3.048132 4.436420 3.942582 3.166274 4.934172 0.000000 9.882133 10.240150 2.457633 2.473668 3.907359 4.930744 6.402663 3.869776 4.935157 1.571493 1.569436 4.638042 0.000000 4.100581 3.670900 4.401377 5.366986 2.979357 2.547846 1.537525 5.140203 3.950525 5.484379 6.663860 2.549808 6.810370 0.000000 5.583901 4.909949 3.928946 5.155757 2.556830 2.980374 2.603436 5.372151 4.462956 4.638546 6.315294 1.546927 6.121470 1.515762 0.000000 8.135685 9.223006 2.602989 1.553848 3.157388 3.722195 4.924838 2.548521 3.110794 3.055084 2.526490 4.574533 3.111746 5.855785 5.558277 0.000000 2.449646 3.715418 5.065597 5.394161 3.971934 2.556574 1.565421 4.472671 3.062361 6.522350 6.763259 4.401923 7.459335 2.546645 3.937150 5.940932 0.000000 3.895605 5.026062 4.628154 4.937281 3.249024 2.615043 1.563150 4.579057 3.128222 5.800525 6.472850 3.836243 6.903509 2.506748 3.213407 4.850138 2.541011 0.000000 3.668124 2.410543 5.662260 6.646936 4.310542 3.734073 2.561251 6.285271 5.057535 6.733619 7.901644 3.689909 8.059089 1.375433 2.503843 7.205140 2.872135 3.451251 0.000000 1.255082 2.458506 6.406649 6.860902 5.173264 3.926065 2.592061 5.991415 4.559726 7.790981 8.238699 5.285408 8.843464 2.916023 4.424311 7.336650 1.520184 3.206749 2.544695 0.000000 2.453414 1.266128 6.630053 7.399654 5.325643 4.381263 3.048570 6.754570 5.415558 7.860663 8.704019 4.979772 9.073105 2.519287 3.891259 7.960656 2.575820 3.829794 1.470940 1.545310 0.000000 7.460056 7.631914 1.115814 2.148060 2.142882 2.675294 4.155527 2.640110 3.178533 2.153037 2.595210 2.782547 2.789845 4.497219 4.176691 3.519004 5.024812 5.130883 5.606810 6.355996 6.513932 0.000000 6.469364 6.942806 2.175004 2.846670 1.111058 2.200982 2.902238 3.437188 2.888229 2.959515 4.171110 2.166042 4.177011 3.339575 2.810440 2.807820 4.358289 2.938631 4.712881 5.482892 5.714371 3.068182 0.000000 5.099266 5.449435 2.719539 3.376297 2.147610 1.115907 2.168790 2.819833 2.160471 4.174126 4.487288 2.713072 5.038872 2.765543 3.273061 4.425091 2.685841 3.532940 3.707245 4.001906 4.307848 2.395092 3.079293 0.000000 6.924365 7.892301 2.765828 2.177696 3.432397 2.883512 4.328934 1.110272 2.187575 4.056635 2.783272 4.603037 4.025053 5.316652 5.608621 3.501562 4.592072 5.202256 6.333693 6.086490 6.763344 2.418431 4.107149 2.659253 0.000000 7.236517 8.714712 3.496782 2.202197 4.039732 3.539496 4.800443 1.108185 2.186201 4.637494 2.987166 5.498358 4.419489 6.065483 6.373499 2.759663 5.092811 5.167993 7.185841 6.595086 7.525460 3.676897 4.271111 3.824516 1.782236 0.000000 5.463128 7.011446 3.408613 2.853863 2.916805 2.195954 2.864419 2.179212 1.106390 4.721943 4.351341 4.336618 5.254488 4.263400 4.703877 2.808510 3.454223 2.773206 5.422328 4.829070 5.770043 3.937084 2.778310 3.086420 3.091137 2.473869 0.000000 4.749059 6.346444 3.914940 3.502398 3.540721 2.193757 2.834567 2.174608 1.105948 5.431080 4.776911 4.730697 5.872318 4.252463 5.068908 4.103131 2.665377 3.441992 5.137027 4.135469 5.196850 3.945836 3.904810 2.478621 2.477057 2.505155 1.771911 0.000000 9.209046 8.983734 2.218966 3.416357 3.108949 4.440954 5.648947 4.628733 5.138981 1.104476 3.345671 3.064820 2.232611 5.556538 4.565939 4.145176 6.876119 6.308203 6.690463 8.042976 7.910111 2.421700 3.558499 4.441322 4.678964 5.534063 5.557259 6.095004 0.000000 9.073649 9.245380 2.200069 2.911897 2.857846 4.315708 5.440592 4.341937 4.746165 1.107076 3.190474 3.330735 2.222891 5.604090 4.620215 2.941035 6.807256 5.664635 6.900784 8.011283 8.076181 3.074511 2.726409 4.740153 4.803746 5.082819 4.809507 5.828853 1.777204 0.000000 9.837149 10.776807 3.389316 2.229169 4.734310 5.208139 6.724047 3.108661 4.525729 3.410392 1.105493 5.933500 2.235664 7.569097 7.262905 2.674598 7.483096 7.097968 8.829392 8.983016 9.567970 3.677914 4.908093 5.394095 3.388744 3.075889 4.742510 5.265745 4.298311 3.886742 0.000000 9.176898 9.811304 2.773390 2.191306 4.214418 4.540040 6.125524 2.732127 4.155095 3.088392 1.108026 5.188806 2.211863 6.812081 6.584772 3.473037 6.758590 6.876193 7.945462 8.230619 8.675912 2.502246 4.781505 4.369728 2.433297 3.122583 4.764941 4.781225 3.671232 3.980520 1.783056 0.000000 7.498893 6.965060 2.821709 4.279064 2.188230 3.514387 4.053457 5.068567 4.766637 2.852642 5.049257 1.106169 4.415367 3.491327 2.178468 4.725435 5.472044 4.607578 4.568722 6.317460 5.935723 3.203335 2.487101 3.735700 5.290501 6.097511 5.047028 5.656476 2.568854 2.809301 6.022521 5.419889 0.000000 6.642793 5.983463 2.751631 4.222523 2.178627 2.821984 3.448738 4.558348 4.223752 3.394739 4.987619 1.109597 4.724581 2.869973 2.184535 5.142101 4.527969 4.556949 3.763671 5.402265 4.996116 2.519837 3.083495 2.521945 4.452198 5.663766 4.851989 4.876904 3.069803 3.860224 6.059127 5.008683 1.780815 0.000000 10.618565 11.068965 3.282985 3.083699 4.589210 5.698102 7.105867 4.559523 5.602417 2.219022 2.220373 5.350753 1.104922 7.542458 6.770081 3.204183 8.235831 7.406664 8.838106 9.614942 9.877829 3.812775 4.617635 5.951825 4.883614 4.948713 5.734674 6.582616 2.904751 2.368431 2.414743 3.053875 4.991551 5.588557 0.000000 10.530471 10.699980 3.155568 3.357201 4.629042 5.608803 7.098305 4.579767 5.709469 2.225295 2.218086 5.131683 1.104657 7.385149 6.668679 4.185515 8.088142 7.755694 8.552465 9.450552 9.586679 3.139974 5.055464 5.522052 4.491527 5.146367 6.162837 6.569443 2.391809 3.015276 2.836999 2.380341 4.869799 5.007607 1.772900 0.000000 5.851761 5.431770 4.265341 5.349547 2.837407 3.421736 2.927582 5.684954 4.718771 4.839569 6.582623 2.167024 6.337845 2.143917 1.111399 5.435574 4.377489 2.957920 3.130299 4.814026 4.410420 4.761489 2.636549 3.998296 6.113010 6.601716 4.700001 5.405621 4.895704 4.566349 7.440164 7.017602 2.456481 3.085210 6.829593 7.005169 0.000000 6.086560 4.860867 4.742209 6.088903 3.519380 3.973061 3.535842 6.348990 5.497438 5.270053 7.128577 2.198397 6.788721 2.159690 1.105072 6.556640 4.686188 4.184259 2.589861 4.928025 4.059588 4.863792 3.826552 4.069651 6.480998 7.383031 5.796052 6.050883 4.982450 5.270425 8.121963 7.335746 2.538065 2.506004 7.450632 7.214891 1.776036 0.000000 8.992044 9.882044 2.881747 2.214245 3.546074 4.461808 5.630954 3.521089 4.106629 2.742553 2.711331 4.747348 2.752475 6.361624 5.809796 1.104551 6.795462 5.503599 7.733501 8.140284 8.628086 3.877278 3.088310 5.140178 4.358781 3.785232 3.809316 5.144000 3.817677 2.348758 2.810509 3.789316 4.636918 5.367587 2.525920 3.851637 5.599720 6.725829 0.000000 8.582935 9.935777 3.549285 2.188122 4.159384 4.470081 5.642699 2.783118 3.515951 4.001727 2.828687 5.626672 3.708044 6.727748 6.567315 1.106431 6.474213 5.489072 8.047279 7.895827 8.674902 4.325059 3.828970 5.140486 3.751143 2.534879 3.120558 4.331548 5.100721 3.938065 2.552499 3.717008 5.824753 6.145177 3.670988 4.724573 6.436725 7.592313 1.782324 0.000000 7.386748 8.558826 2.909432 2.230535 2.882449 3.333899 4.254884 2.838772 2.807470 3.565291 3.512204 4.304618 4.002507 5.234165 5.016538 1.103877 5.335083 3.921135 6.578129 6.640125 7.293792 3.887482 2.252064 4.244833 3.882744 3.112242 2.202955 3.802524 4.578570 3.279481 3.756522 4.369359 4.538968 5.033487 4.126362 5.076066 4.753733 6.064959 1.780626 1.781879 0.000000 3.068196 3.872653 4.945402 5.329519 4.079669 2.629455 2.183255 4.324407 3.170681 6.424838 6.539908 4.431166 7.272604 2.900263 4.206102 6.145571 1.111574 3.487033 3.120821 2.126273 2.861416 4.662632 4.712355 2.287815 4.172088 5.002525 3.866573 2.677219 6.690664 6.881730 7.312791 6.359424 5.536017 4.286544 8.149993 7.774600 4.869502 4.857623 7.007890 6.677216 5.719455 0.000000 2.565382 4.558229 5.364785 5.375059 4.406080 2.924829 2.216279 4.276856 2.845773 6.863642 6.769157 5.131718 7.643006 3.500126 4.792897 5.786414 1.102807 2.697843 3.924859 2.140771 3.504902 5.404368 4.658583 3.215573 4.510077 4.672628 3.065905 2.198666 7.363800 7.120795 7.351366 6.798966 6.166838 5.335828 8.358000 8.340295 5.088888 5.639631 6.736241 6.146277 5.162005 1.790999 0.000000 4.949742 5.773593 4.316096 4.712678 2.927585 2.864113 2.224178 4.705721 3.461103 5.260754 6.211024 3.476600 6.440051 2.799083 2.947999 4.419478 3.522162 1.103571 3.914001 4.207868 4.592419 5.003320 2.303551 3.878520 5.429133 5.333547 2.983045 4.056988 5.778862 4.947012 6.828097 6.755062 4.026601 4.393331 6.831556 7.336071 2.384883 3.940373 4.888782 5.163092 3.442647 4.355544 3.732784 0.000000 4.027095 5.711570 4.860484 4.814381 3.704157 2.898077 2.209558 4.273317 2.819201 6.098134 6.366571 4.610783 7.001490 3.478998 4.220399 4.590053 2.754894 1.103321 4.386305 3.577053 4.537447 5.394774 3.338519 3.856726 5.003896 4.644139 2.208424 2.999146 6.753528 5.976494 6.849200 6.790806 5.376490 5.294444 7.452902 7.909870 3.972837 5.234060 5.370730 5.027049 3.640743 3.702876 2.450483 1.786431 0.000000 3.407667 4.499945 5.659108 6.038335 4.215129 3.573104 2.207460 5.641012 4.148955 6.790208 7.569257 4.536559 7.958537 2.724632 3.574171 5.925222 2.804444 1.104715 3.275061 2.906835 3.438101 6.115507 3.907231 4.359023 6.213053 6.204053 3.802946 4.300082 7.221270 6.613808 8.202631 7.951996 5.283948 5.230262 8.456255 8.792512 3.244324 4.360742 6.541378 6.545703 4.960273 3.855478 3.020260 1.785893 1.781147 0.000000 4.562327 2.636574 6.217354 7.359796 4.906703 4.587735 3.556884 7.142057 6.006578 7.115286 8.528567 3.968782 8.515883 2.147389 2.707206 7.936965 3.960239 4.364003 1.098021 3.527949 2.179637 6.129830 5.314129 4.487450 7.145738 8.097062 6.383998 6.158067 6.916308 7.259346 9.505616 8.564407 4.676060 3.962684 9.290050 8.932513 3.344839 2.320537 8.358772 8.845543 7.341985 4.109725 5.020936 4.654661 5.365838 4.127204 0.000000 C19H26O2 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 0 260.20209999999986 AuxInfo=1/0/N:16,18,13,10,15,12,9,11,8,19,17,14,5,3,6,21,20,4,7,2,1/CRV:10.3,12.3,16.3,17.3,20.1,21.1/rA:47O1O1CCCCCCCCCCCC3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s6s8;s3;s4;s5;s10s11;s7;s12s14;s4;s7;s7;s14;s1s17;s2s19s20;s3;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7417193 0.1732495 0.1546366 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= 15931 NPrTT= 79920 LenC2= 14389 LenP2D= 46548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.57D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 253 253 253 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -888.375145299915 -888.531253831514 -0.156108531598 -888.627983907863 -0.096730076349 -886.393078669479 2.234905238384 -888.553061922632 -2.159983253154 -888.754179213427 -0.201117290794 -888.801008612119 -0.046829398692 -888.859631823441 -0.058623211322 -888.861035594702 -0.001403771261 -888.861083485808 -0.000047891106 -888.861141853714 -0.000058367906 -888.861842151813 -0.000700298099 -888.861842776634 -0.000000624821 -888.861842171438 0.000000605196 -888.861843216157 -0.000001044719 -888.861843247668 -0.000000031511 -888.861843253031 -0.000000005363 -888.861843253620 -0.000000000589 -888.861843253691 -0.000000000071 -888.861843253762 -0.000000000071 -888.861843254 20 8.842223110875e+02 -5.609397827699e+03 2.064787813714e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602846107. IVT= 228684 IEndB= 228684 NGot= 2818572288 MDV= 2224821774 LenX= 2224821774 LenY= 2224752689 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= 34453 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 2818571552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602631094. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 4.68D+02 1.42D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 2.75D+02 3.10D+00. 141 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 5.34D-01 3.88D-02. 141 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 2.86D-04 8.70D-04. 70 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 2.65D-08 1.11D-05. 5 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 3.20D-12 1.09D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.62D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 641 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.757 -3.253 187.778 -9.798 -1.352 150.945 457.340 -12.964 323.938 -44.247 -8.727 288.832 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4474.100S 2017-07-20T11:23:45.000+02:00 -18.77016 -18.75895 -9.99589 -9.98776 -9.94866 -9.94799 -9.91975 -9.91885 -9.91837 -9.91693 -9.91182 -9.91134 -9.90899 -9.90484 -9.90241 -9.90230 -9.89823 -9.89655 -9.89560 -9.89276 -9.88770 -0.96883 -0.94210 -0.80769 -0.78307 -0.73657 -0.73387 -0.70375 -0.68192 -0.66578 -0.65268 -0.62906 -0.61977 -0.60954 -0.56901 -0.56435 -0.54653 -0.52633 -0.50585 -0.49668 -0.47858 -0.45200 -0.44278 -0.43871 -0.43093 -0.42468 -0.41226 -0.40872 -0.40330 -0.39197 -0.38342 -0.37920 -0.37600 -0.37037 -0.36626 -0.36060 -0.35784 -0.35148 -0.34874 -0.34399 -0.33679 -0.33321 -0.32966 -0.32200 -0.31303 -0.31001 -0.30285 -0.29875 -0.29296 -0.28942 -0.28207 -0.27553 -0.27276 -0.26619 -0.25156 -0.24153 -0.22813 -0.18949 -0.12319 -0.06684 0.02579 0.05730 0.05967 0.06839 0.07354 0.08135 0.08726 0.08751 0.09307 0.09920 0.10263 0.10778 0.11396 0.11511 0.12101 0.12153 0.12654 0.12777 0.13557 0.13980 0.14304 0.14496 0.15071 0.15317 0.16012 0.16307 0.16990 0.17313 0.17896 0.18420 0.18747 0.19063 0.19512 0.19757 0.19979 0.20601 0.21086 0.21346 0.22022 0.22531 0.23514 0.23823 0.24118 0.24668 0.24890 0.25831 0.26973 0.27295 0.28178 0.28546 0.28732 0.29329 0.29617 0.30727 0.31243 0.31974 0.32520 0.33051 0.33267 0.33969 0.34438 0.35118 0.35222 0.36687 0.36887 0.37504 0.38323 0.38793 0.39429 0.40165 0.41614 0.41932 0.42080 0.42753 0.44098 0.44260 0.45075 0.45817 0.46011 0.47034 0.47629 0.48526 0.49518 0.50462 0.50952 0.51160 0.51594 0.53477 0.53690 0.54866 0.55620 0.55834 0.57436 0.57707 0.58849 0.60012 0.61611 0.62283 0.63847 0.65530 0.66300 0.68937 0.69243 0.72677 0.73765 0.77527 0.78751 0.79703 0.81151 0.82908 0.84494 0.85966 0.86671 0.87459 0.88808 0.90259 0.93069 0.93568 0.95001 0.95253 0.95934 0.96717 0.98465 0.99664 0.99851 1.01192 1.01999 1.03188 1.06514 1.06833 1.08050 1.09124 1.09304 1.10427 1.10732 1.11887 1.13476 1.13716 1.15808 1.16106 1.18069 1.18663 1.19227 1.21159 1.23962 1.25187 1.25965 1.27796 1.29649 1.31088 1.33285 1.34619 1.36397 1.41117 1.44640 1.46253 1.53121 1.62052 1.62960 1.65912 1.72237 22.35671 22.47721 22.52350 22.54221 22.58671 22.59411 22.60327 22.62064 22.63284 22.64790 22.65261 22.66831 22.67440 22.69338 22.70714 22.72540 22.73459 22.75446 22.77528 41.52364 41.55721 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 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 -0.144204 -0.191290 -0.095288 0.443747 -0.148157 -0.074954 0.182707 -0.538447 -0.527613 -0.572900 -0.564325 -0.480860 -0.421949 0.568008 -0.639548 -0.815835 -0.604102 -0.783566 -0.568443 0.020917 0.098675 0.200045 0.233897 0.201012 0.203063 0.211221 0.219648 0.226680 0.213642 0.228370 0.221563 0.215561 0.230692 0.218970 0.217522 0.212355 0.227210 0.239040 0.232390 0.218687 0.220872 0.251965 0.254141 0.221568 0.235608 0.242177 0.259531 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 O O C C C C C C C C C C C C C C C C C C C -0.144204 -0.191290 0.104757 0.443747 0.085739 0.126058 0.182707 -0.124164 -0.081285 -0.130888 -0.127201 -0.031199 0.007928 0.568008 -0.173298 -0.143886 -0.097996 -0.084213 -0.308912 0.020917 0.098675 0.00000 -3.14227028e+00 6.02706373e-01 3.99218306e-01 2.70757137e+02 -3.25267832e+00 1.87777501e+02 -9.79759194e+00 -1.35224665e+00 1.50945440e+02 -12.6270 -0.0009 -0.0007 -0.0004 4.7066 22.2801 38.4842 42.6894 80.6294 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.9045 42.4458 80.6222 96.2770 130.9166 136.2415 147.0821 186.1823 204.9273 211.9576 221.2604 239.0662 259.0388 262.9403 275.1165 300.1531 305.9168 321.9628 346.7725 356.4171 390.5342 404.9234 419.1286 425.2530 442.1027 460.7178 502.4241 525.2091 530.6336 573.3235 593.9521 629.4251 665.2324 674.3110 694.5832 723.7781 743.3360 758.8353 797.5978 810.3702 833.5559 851.1664 872.0169 888.8910 897.7888 911.1592 916.8827 932.9727 940.6167 946.7423 952.9701 984.0170 1000.5075 1007.6328 1015.6276 1027.6200 1035.6009 1065.5474 1076.1170 1080.5267 1104.6095 1116.4915 1127.6572 1129.5711 1133.6204 1139.6377 1162.9665 1173.3437 1179.0187 1192.6687 1202.1993 1208.8837 1218.8419 1220.5080 1239.8805 1249.7146 1262.9609 1267.0032 1277.8149 1286.4395 1293.3485 1295.7960 1298.1679 1311.1340 1320.7742 1325.1371 1332.4011 1338.4817 1345.4618 1349.7962 1355.2963 1369.5499 1385.6721 1392.8521 1435.7703 1453.9701 1457.9857 1463.6159 1469.1179 1469.7427 1472.0044 1478.8229 1483.3007 1485.5305 1490.2104 1493.2610 1574.7178 1613.2745 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