Gaussian 09 GINC-KIMIK2022 CBGUSER 000146627 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 272.21279999999985 0 1 AuxInfo=1/0/N:14,17,21,19,15,13,11,7,8,9,10,20,18,22,16,12,6,4,3,5,2,1/E:(8,9)(10,11)/CRV:3.3,4.3,12.3,13.3,14.3,15.3/rA:48OOCCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s3;s5s7;s5s8;s4;s6;s11s12;s4;s6;s12;s15;s16s17;s16;s18;s19;s2s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s1;s17;s17;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18270.inp" -scrdir="/scratch/" chk=000146627.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 000146627 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 20 20 21 21 5 42 22 48 4 6 7 8 5 11 14 9 10 12 15 23 9 24 25 10 26 27 28 29 30 31 13 32 33 13 16 34 35 36 37 38 39 17 40 41 18 19 18 43 44 20 21 45 22 46 22 47 1.4012 0.9723 1.3602 0.9727 1.5515 1.5321 1.5528 1.5658 1.55 1.5426 1.5505 1.5505 1.5371 1.5598 1.5311 1.1001 1.5434 1.0951 1.0954 1.534 1.093 1.0958 1.0952 1.0959 1.0956 1.0955 1.5402 1.0941 1.0973 1.5507 1.5292 1.0985 1.0964 1.0963 1.0938 1.092 1.0963 1.5259 1.0955 1.0975 1.4124 1.4065 1.5091 1.0976 1.0967 1.4062 1.3966 1.0857 1.3917 1.0883 1.3887 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 5 22 4 4 4 6 6 7 3 3 3 5 5 11 1 1 1 4 4 9 3 3 3 12 12 15 3 3 3 9 9 24 3 3 3 10 10 26 5 5 5 7 7 28 5 5 5 8 8 30 4 4 4 13 13 32 6 6 6 13 13 16 11 11 11 12 12 35 4 4 4 37 37 38 6 6 6 17 17 40 12 12 18 15 15 15 18 18 43 16 16 17 16 16 21 18 18 22 19 19 22 2 2 20 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 42 48 6 7 8 7 8 8 5 11 14 11 14 14 4 9 10 9 10 10 12 15 23 15 23 23 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 13 32 33 32 33 33 13 16 34 16 34 34 12 35 36 35 36 36 37 38 39 38 39 39 17 40 41 40 41 41 18 19 19 18 43 44 43 44 44 17 20 20 21 45 45 22 46 46 22 47 47 20 21 21 107.8304 108.9112 112.1741 102.4825 103.4386 116.5529 115.0731 105.5827 91.6399 110.5782 116.5218 118.1502 112.7703 107.0135 115.8401 113.6688 112.2695 103.2159 104.3724 106.4665 111.9123 113.0694 107.4422 108.8414 108.0271 107.3203 102.6109 112.7229 112.0683 111.2498 110.8392 107.3882 103.3095 113.7169 111.9925 109.5642 111.4192 106.8914 102.7204 112.2214 112.184 111.9079 111.7528 106.2082 102.36 112.5323 111.9854 112.0032 111.8725 106.242 111.599 112.5179 110.262 107.8148 109.3718 105.0218 111.328 110.9913 108.4919 114.746 106.6068 104.1545 113.786 110.0973 106.8424 109.7815 110.1059 105.8971 112.0433 114.378 110.1193 105.9987 107.5608 106.3429 109.8482 111.3773 110.206 108.7706 109.6608 106.9172 120.5288 121.1655 118.1662 114.0346 108.9548 108.6096 107.8135 109.7955 107.4299 122.3742 119.8849 117.6988 121.3057 121.1963 117.4963 120.85 119.7776 119.3723 120.0981 119.1631 120.7383 120.1363 120.2127 119.6504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 42 42 42 48 48 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 3 11 11 11 14 14 14 3 3 3 5 5 5 14 14 14 3 3 3 5 5 5 11 11 11 1 1 1 4 4 4 10 10 10 1 1 1 4 4 4 9 9 9 3 3 3 15 15 15 23 23 23 3 3 3 12 12 12 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 32 32 32 33 33 33 6 6 6 16 16 16 34 34 34 6 6 13 13 34 34 6 6 6 40 40 40 41 41 41 12 12 19 19 12 12 18 18 15 15 43 43 44 44 16 16 17 17 16 16 45 45 18 18 46 46 19 19 47 47 1 1 1 2 2 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 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 5 5 22 22 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 9 10 20 21 5 11 14 5 11 14 5 11 14 12 15 23 12 15 23 12 15 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 1 9 10 1 9 10 1 9 10 13 32 33 13 32 33 13 32 33 37 38 39 37 38 39 37 38 39 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 13 16 34 13 16 34 13 16 34 17 40 41 17 40 41 17 40 41 5 28 29 5 28 29 5 28 29 5 30 31 5 30 31 5 30 31 12 35 36 12 35 36 12 35 36 11 35 36 11 35 36 11 35 36 18 19 18 19 18 19 18 43 44 18 43 44 18 43 44 17 20 17 20 21 45 21 45 16 20 16 20 16 20 22 46 22 46 22 47 22 47 2 21 2 21 2 20 2 20 178.5921 59.2766 -61.6493 -179.9361 -0.2253 -177.6762 -56.6858 65.771 56.5465 177.5369 -60.0063 -53.0731 67.9172 -169.6259 55.1981 178.5428 -63.2279 172.8825 -63.7729 54.4564 -62.6907 60.6539 178.8832 -37.7314 -157.4894 81.2197 -160.6038 79.6382 -41.6527 70.2585 -49.4995 -170.7904 33.5723 -85.0984 153.5896 156.2704 37.5997 -83.7123 -73.7257 167.6035 46.2915 179.4703 -55.6462 55.5001 65.0063 -170.1101 -58.9639 -60.7612 64.1224 175.2686 54.5478 -66.8072 176.3123 158.1723 36.8173 -80.0632 -73.3085 165.3365 48.4561 -64.206 56.4541 176.1245 -168.3386 -47.6785 71.9919 60.0927 -179.2471 -59.5767 161.2709 40.9123 -78.5737 34.988 -85.3707 155.1433 -74.6025 165.0388 45.5528 -163.6282 75.9634 -43.6439 -37.3901 -157.7985 82.5942 71.3841 -49.0242 -168.6316 -51.1385 179.7282 65.8685 -176.8379 54.0288 -59.8309 66.9395 -62.1938 -176.0536 169.5642 48.9885 -69.5044 -65.4115 174.0127 55.5199 51.2639 -69.3119 172.1953 1.6718 122.2465 -118.7812 122.449 -116.9763 1.996 -118.1371 2.4375 121.4098 2.061 122.8358 -118.0018 123.5755 -115.6497 3.5126 -118.3482 2.4266 121.589 -52.6622 71.0555 -174.3932 71.3842 -164.8981 -50.3468 -174.9398 -51.2221 63.3292 50.3534 -73.5354 170.2563 177.4682 53.5794 -62.6289 -67.7951 168.3161 52.1078 -24.0548 160.3187 -151.3413 33.0322 92.504 -83.1224 44.8218 -75.6641 167.6031 166.9609 46.4751 -70.2578 -76.4375 163.0767 46.3438 4.1246 -178.29 179.8799 -2.5347 177.8652 -1.6416 2.1382 -177.3685 -14.4244 167.94 106.6976 -70.9379 -136.5563 45.8082 1.4883 -178.6346 179.1851 -0.9378 -0.64 179.604 178.8843 -0.8717 179.7657 0.0533 -0.1119 -179.8243 179.8035 -0.4843 -0.4444 179.2678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 15303 LenP2D= 49395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.63D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00326 0.00466 0.00531 0.00641 0.00745 0.01046 0.01154 0.01338 0.01548 0.01663 0.01877 0.02068 0.02080 0.02096 0.02182 0.02189 0.02212 0.02223 0.02262 0.02462 0.02805 0.02976 0.03337 0.03413 0.03654 0.03783 0.03794 0.04001 0.04337 0.04581 0.04698 0.04773 0.04865 0.05038 0.05073 0.05101 0.05152 0.05315 0.05388 0.05489 0.05553 0.05594 0.05635 0.05760 0.05929 0.06016 0.06475 0.06670 0.06735 0.06789 0.06901 0.07035 0.07372 0.07893 0.08186 0.08269 0.08370 0.08415 0.08717 0.08918 0.09488 0.10026 0.10426 0.11082 0.11549 0.11594 0.12141 0.13525 0.15503 0.15587 0.15916 0.15983 0.16000 0.16038 0.16067 0.16194 0.16908 0.17075 0.17932 0.18973 0.19171 0.20893 0.21868 0.23152 0.23446 0.24257 0.24597 0.24776 0.25220 0.25510 0.25615 0.26606 0.27053 0.27570 0.27925 0.27959 0.28178 0.28291 0.28805 0.29065 0.29584 0.30192 0.30743 0.33652 0.33856 0.33929 0.33960 0.34003 0.34043 0.34073 0.34092 0.34106 0.34128 0.34152 0.34171 0.34186 0.34211 0.34224 0.34262 0.34336 0.34400 0.34561 0.34806 0.34906 0.35026 0.35171 0.35330 0.39131 0.40933 0.42189 0.44082 0.45753 0.46610 0.47166 0.50302 0.52794 0.52908 RFO step: Lambda=-1.98447599D-07. 1 2 3 0.00128949 0.00000211 0.00000000 0.00000199 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 2.75968 1.87066 2.66474 1.86926 2.98391 2.91110 2.95554 2.97823 2.95844 2.93035 2.92650 2.95905 2.93397 2.95065 2.92013 2.10527 2.97514 2.08754 2.08944 2.96383 2.08435 2.08758 2.08668 2.09075 2.08999 2.08728 2.93844 2.08916 2.09179 2.94125 2.90895 2.10466 2.09326 2.09102 2.08542 2.08290 2.08847 2.91278 2.09165 2.09518 2.70143 2.68023 2.88685 2.09840 2.09208 2.67196 2.66526 2.06846 2.66167 2.07051 2.67102 2.07489 1.90200 1.92915 1.96160 1.77847 1.78922 2.04787 2.01887 1.83523 1.62419 1.91867 2.03299 2.04982 1.94706 1.88664 1.96382 2.00475 2.00980 1.78292 1.81145 1.86769 1.93957 1.99402 1.86886 1.90654 1.87780 1.87201 1.79620 1.95171 1.94397 1.95740 1.94533 1.87074 1.81639 1.95820 1.93152 1.93524 1.95803 1.86636 1.80155 1.92226 1.94456 1.95421 1.96106 1.88056 1.78467 1.95108 1.92642 1.96531 1.95704 1.87963 1.94406 1.94168 1.91344 1.89666 1.91145 1.85425 1.94853 1.94195 1.86174 1.98651 1.86071 1.85552 1.97420 1.93129 1.88133 1.90039 1.91934 1.85346 1.94803 1.98542 1.89443 1.87024 1.88462 1.87751 1.92184 1.93121 1.90976 1.90992 1.92078 1.86970 2.11715 2.10843 2.05630 1.97612 1.89838 1.93021 1.89301 1.91089 1.85057 2.12622 2.09442 2.06242 2.13524 2.08794 2.06000 2.11145 2.10287 2.06885 2.07633 2.09872 2.10813 2.04375 2.14680 2.09262 3.10420 1.07410 -1.10785 -3.13720 -0.00034 -3.09665 -0.99025 1.16266 0.97929 3.08568 -1.04458 -0.91763 1.18877 -2.94150 0.96993 3.13689 -1.07623 3.02322 -1.09301 0.97706 -1.07669 1.09027 -3.12285 -0.63020 -2.73446 1.45596 -2.77995 1.39897 -0.69380 1.23115 -0.87311 -2.96588 0.56622 -1.52718 2.67295 2.70703 0.61363 -1.46943 -1.28724 2.90255 0.81949 -3.13066 -0.97164 0.96848 1.15659 -2.96757 -1.02745 -1.03482 1.12421 3.06433 0.95569 -1.16333 3.07409 2.78155 0.66252 -1.38324 -1.28068 2.88348 0.83772 -1.36683 0.75205 2.84134 3.08156 -1.08274 1.00655 0.80256 2.92144 -1.27245 2.75023 0.66109 -1.42475 0.61896 -1.47018 2.72716 -1.27846 2.91558 0.82975 -2.80557 1.37117 -0.72051 -0.65133 -2.75778 1.43373 1.22602 -0.88043 -2.97210 -0.91835 3.12448 1.10789 -3.13414 0.90868 -1.10791 1.12235 -1.11802 -3.13461 2.95195 0.83827 -1.21791 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0.00068 0.00077 0.00075 0.00064 0.00072 0.00071 0.00083 0.00093 0.00079 0.00066 0.00076 0.00062 0.00070 0.00080 0.00066 -0.00018 -0.00034 -0.00036 -0.00031 -0.00047 -0.00050 -0.00026 -0.00043 -0.00045 -0.00019 -0.00022 -0.00033 -0.00020 -0.00022 -0.00033 -0.00036 -0.00039 -0.00050 -0.00283 -0.00266 -0.00267 -0.00261 -0.00244 -0.00245 -0.00256 -0.00240 -0.00240 0.00026 0.00040 0.00031 0.00080 0.00095 0.00086 0.00059 0.00074 0.00065 0.00104 0.00105 0.00094 0.00083 0.00084 0.00073 0.00075 0.00076 0.00065 -0.00041 -0.00028 -0.00032 -0.00049 -0.00036 -0.00041 -0.00059 -0.00046 -0.00051 -0.00020 -0.00013 -0.00033 -0.00034 -0.00028 -0.00047 -0.00011 -0.00004 -0.00024 -0.00090 -0.00114 -0.00092 -0.00108 -0.00132 -0.00110 -0.00106 -0.00130 -0.00108 -0.00099 -0.00112 -0.00088 -0.00108 -0.00121 -0.00097 -0.00105 -0.00118 -0.00094 0.00026 0.00007 0.00021 0.00016 -0.00003 0.00011 0.00029 0.00011 0.00024 0.00021 0.00039 0.00035 0.00018 0.00036 0.00032 0.00024 0.00042 0.00038 0.00062 0.00050 0.00060 0.00049 0.00055 0.00043 0.00075 0.00077 0.00080 0.00071 0.00073 0.00076 0.00079 0.00081 0.00084 -0.00013 0.00023 -0.00002 0.00035 -0.00019 -0.00014 -0.00031 -0.00026 -0.00058 -0.00094 -0.00081 -0.00116 -0.00071 -0.00107 -0.00016 -0.00030 0.00018 0.00004 0.00007 0.00015 0.00002 0.00010 0.00005 -0.00007 0.00019 0.00006 -0.00001 0.00012 -0.00009 0.00005 -0.00013 0.00014 -0.00015 0.00010 0.00007 0.00005 0.00019 -0.00006 0.00015 0.00007 0.00014 0.00007 0.00025 -0.00011 -0.00003 0.00011 -0.00005 0.00005 0.00002 -0.00005 0.00006 -0.00002 0.00008 0.00002 0.00005 0.00004 0.00005 0.00001 0.00004 0.00002 0.00005 0.00005 0.00007 0.00002 0.00002 -0.00004 -0.00001 0.00011 0.00004 0.00006 -0.00007 0.00004 0.00005 0.00007 0.00002 -0.00003 -0.00010 0.00002 0.00004 0.00002 0.00008 0.00003 0.00007 0.00010 -0.00012 0.00021 -0.00017 0.00008 0.00004 -0.00005 -0.00008 0.00011 0.00018 -0.00002 -0.00019 0.00001 -0.00045 0.00012 0.00022 -0.00007 0.00020 -0.00003 -0.00028 0.00021 -0.00016 0.00005 0.00021 -0.00001 0.00005 -0.00023 0.00020 -0.00005 0.00002 0.00001 0.00014 -0.00009 0.00002 -0.00012 -0.00010 0.00014 -0.00004 -0.00025 0.00006 -0.00004 0.00006 0.00019 -0.00010 -0.00009 -0.00006 0.00006 -0.00003 0.00020 -0.00012 -0.00013 0.00006 0.00016 -0.00008 0.00013 0.00002 0.00007 -0.00010 -0.00012 0.00007 0.00006 -0.00001 -0.00007 0.00013 -0.00013 0.00001 0.00008 -0.00003 -0.00004 -0.00014 0.00015 -0.00010 0.00016 -0.00023 0.00003 0.00011 0.00005 -0.00006 0.00010 0.00012 -0.00007 -0.00006 -0.00023 -0.00022 0.00024 0.00019 0.00005 -0.00002 -0.00008 0.00001 0.00007 0.00009 -0.00013 0.00004 0.00004 -0.00007 0.00003 -0.00004 0.00020 -0.00016 -0.00009 0.00015 -0.00005 -0.00090 -0.00057 -0.00082 0.00030 0.00039 -0.00018 -0.00021 0.00003 -0.00035 -0.00037 -0.00014 -0.00030 -0.00033 -0.00010 0.00042 0.00043 0.00043 0.00067 0.00068 0.00067 0.00071 0.00072 0.00071 0.00074 0.00089 0.00090 0.00069 0.00083 0.00084 0.00062 0.00076 0.00077 0.00085 0.00095 0.00082 0.00060 0.00071 0.00057 0.00069 0.00080 0.00066 -0.00009 -0.00023 -0.00022 -0.00016 -0.00030 -0.00030 0.00002 -0.00012 -0.00012 -0.00016 -0.00019 -0.00030 -0.00020 -0.00023 -0.00034 -0.00047 -0.00050 -0.00061 -0.00502 -0.00486 -0.00479 -0.00490 -0.00475 -0.00467 -0.00474 -0.00458 -0.00450 0.00022 0.00040 0.00030 0.00075 0.00093 0.00083 0.00057 0.00076 0.00065 0.00103 0.00107 0.00092 0.00074 0.00078 0.00063 0.00074 0.00078 0.00062 -0.00054 -0.00046 -0.00051 -0.00065 -0.00056 -0.00062 -0.00077 -0.00069 -0.00074 -0.00021 -0.00014 -0.00035 -0.00038 -0.00031 -0.00053 -0.00012 -0.00005 -0.00026 -0.00091 -0.00125 -0.00099 -0.00118 -0.00152 -0.00126 -0.00119 -0.00153 -0.00126 -0.00095 -0.00109 -0.00081 -0.00104 -0.00118 -0.00090 -0.00101 -0.00115 -0.00087 0.00018 -0.00006 0.00008 0.00004 -0.00019 -0.00006 0.00023 0.00000 0.00014 0.00033 0.00052 0.00049 0.00034 0.00054 0.00051 0.00039 0.00059 0.00056 0.00079 0.00085 0.00080 0.00086 0.00074 0.00081 0.00107 0.00113 0.00115 0.00100 0.00106 0.00107 0.00111 0.00118 0.00119 -0.00001 0.00035 -0.00007 0.00029 -0.00029 -0.00025 -0.00023 -0.00019 -0.00095 -0.00130 -0.00124 -0.00159 -0.00114 -0.00149 -0.00015 -0.00031 0.00020 0.00003 0.00002 0.00011 -0.00001 0.00008 0.00002 -0.00007 0.00018 0.00009 0.00004 0.00013 -0.00005 0.00004 2.75955 1.87079 2.66458 1.86936 2.98398 2.91114 2.95572 2.97817 2.95859 2.93042 2.92664 2.95912 2.93422 2.95054 2.92010 2.10539 2.97510 2.08759 2.08947 2.96378 2.08441 2.08756 2.08675 2.09076 2.09004 2.08732 2.93849 2.08917 2.09183 2.94127 2.90900 2.10471 2.09333 2.09104 2.08544 2.08286 2.08845 2.91290 2.09169 2.09523 2.70136 2.68027 2.88690 2.09847 2.09210 2.67193 2.66515 2.06849 2.66171 2.07053 2.67110 2.07492 1.90207 1.92925 1.96149 1.77868 1.78905 2.04795 2.01891 1.83518 1.62411 1.91878 2.03317 2.04979 1.94687 1.88664 1.96338 2.00486 2.01002 1.78285 1.81165 1.86765 1.93929 1.99423 1.86869 1.90659 1.87801 1.87200 1.79624 1.95148 1.94417 1.95735 1.94535 1.87074 1.81653 1.95811 1.93154 1.93512 1.95793 1.86651 1.80151 1.92200 1.94463 1.95417 1.96112 1.88074 1.78457 1.95099 1.92636 1.96536 1.95701 1.87983 1.94394 1.94155 1.91350 1.89682 1.91137 1.85437 1.94855 1.94202 1.86164 1.98639 1.86077 1.85558 1.97418 1.93122 1.88146 1.90026 1.91935 1.85354 1.94800 1.98538 1.89428 1.87039 1.88451 1.87767 1.92161 1.93125 1.90987 1.90997 1.92072 1.86980 2.11727 2.10837 2.05625 1.97588 1.89816 1.93045 1.89320 1.91094 1.85055 2.12614 2.09444 2.06249 2.13533 2.08781 2.06004 2.11150 2.10280 2.06888 2.07629 2.09892 2.10797 2.04366 2.14695 2.09257 3.10331 1.07354 -1.10867 -3.13689 0.00005 -3.09683 -0.99046 1.16269 0.97894 3.08531 -1.04472 -0.91793 1.18843 -2.94160 0.97035 3.13732 -1.07580 3.02389 -1.09233 0.97774 -1.07598 1.09098 -3.12214 -0.62945 -2.73357 1.45685 -2.77926 1.39981 -0.69295 1.23177 -0.87235 -2.96511 0.56707 -1.52622 2.67377 2.70763 0.61433 -1.46886 -1.28654 2.90335 0.82015 -3.13075 -0.97187 0.96826 1.15643 -2.96787 -1.02775 -1.03480 1.12408 3.06421 0.95553 -1.16352 3.07379 2.78134 0.66230 -1.38358 -1.28115 2.88299 0.83711 -1.37186 0.74718 2.83655 3.07666 -1.08749 1.00188 0.79782 2.91686 -1.27696 2.75045 0.66149 -1.42445 0.61970 -1.46925 2.72799 -1.27789 2.91634 0.83040 -2.80454 1.37224 -0.71959 -0.65059 -2.75700 1.43436 1.22676 -0.87965 -2.97148 -0.91889 3.12402 1.10738 -3.13479 0.90812 -1.10853 1.12157 -1.11870 -3.13535 2.95175 0.83813 -1.21827 -1.14709 3.02248 0.96608 0.88356 -1.23006 2.99673 0.00971 2.07638 -2.08731 2.10980 -2.10672 0.01277 -2.07577 -0.00911 2.11039 0.04299 2.13940 -2.02031 2.15175 -2.03502 0.08846 -2.04591 0.05050 2.17397 -0.94224 1.19516 -3.06815 1.20265 -2.94313 -0.92325 -3.06175 -0.92434 1.09554 0.91336 -1.24120 3.01785 3.12979 0.97522 -1.04891 -1.11343 3.01519 0.99106 -0.38539 2.81224 -2.60521 0.59242 1.63499 -1.45056 0.81318 -1.29246 2.96520 2.93948 0.83384 -1.19169 -1.29349 2.88406 0.85854 0.06953 -3.08879 -3.12649 -0.00162 3.08968 -0.04775 0.00222 -3.13521 -0.28247 2.87555 1.82598 -1.29918 -2.44520 0.71282 0.00024 3.13783 3.12571 -0.01988 -0.00137 -3.13995 3.13612 -0.00246 3.13774 0.00065 0.00008 -3.13702 -3.13692 -0.00010 0.00164 3.13846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000016 0.008122 0.001290 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.064573e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 20 20 21 21 5 42 22 48 4 6 7 8 5 11 14 9 10 12 15 23 9 24 25 10 26 27 28 29 30 31 13 32 33 13 16 34 35 36 37 38 39 17 40 41 18 19 18 43 44 20 21 45 22 46 22 47 1.4604 0.9899 1.4101 0.9892 1.579 1.5405 1.564 1.576 1.5655 1.5507 1.5486 1.5659 1.5526 1.5614 1.5453 1.1141 1.5744 1.1047 1.1057 1.5684 1.103 1.1047 1.1042 1.1064 1.106 1.1045 1.555 1.1055 1.1069 1.5564 1.5393 1.1137 1.1077 1.1065 1.1036 1.1022 1.1052 1.5414 1.1069 1.1087 1.4295 1.4183 1.5277 1.1104 1.1071 1.4139 1.4104 1.0946 1.4085 1.0957 1.4134 1.098 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 5 22 4 4 4 6 6 7 3 3 3 5 5 11 1 1 1 4 4 9 3 3 3 12 12 15 3 3 3 9 9 24 3 3 3 10 10 26 5 5 5 7 7 28 5 5 5 8 8 30 4 4 4 13 13 32 6 6 6 13 13 16 11 11 11 12 12 35 4 4 4 37 37 38 6 6 6 17 17 40 12 12 18 15 15 15 18 18 43 16 16 17 16 16 21 18 18 22 19 19 22 2 2 20 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 42 48 6 7 8 7 8 8 5 11 14 11 14 14 4 9 10 9 10 10 12 15 23 15 23 23 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 13 32 33 32 33 33 13 16 34 16 34 34 12 35 36 35 36 36 37 38 39 38 39 39 17 40 41 40 41 41 18 19 19 18 43 44 43 44 44 17 20 20 21 45 45 22 46 46 22 47 47 20 21 21 108.9768 110.5321 112.3917 101.8988 102.5149 117.3344 115.6725 105.1508 93.0592 109.9318 116.482 117.4458 111.5583 108.0964 112.5188 114.8635 115.1532 102.1537 103.7886 107.0105 111.1291 114.2491 107.0777 109.2367 107.5902 107.2585 102.9144 111.8245 111.3813 112.1508 111.4591 107.1854 104.0714 112.1968 110.6678 110.8809 112.1869 106.9346 103.2213 110.1371 111.4153 111.9679 112.3604 107.748 102.2542 111.7886 110.3757 112.6037 112.1301 107.6946 111.3864 111.2501 109.6318 108.6704 109.5178 106.2405 111.6428 111.2655 106.6696 113.8186 106.6107 106.3133 113.1131 110.6547 107.7921 108.8842 109.9699 106.1952 111.614 113.756 108.5426 107.1566 107.9805 107.5736 110.1131 110.6504 109.4211 109.4306 110.0528 107.1257 121.3035 120.8044 117.8176 113.2231 108.7692 110.593 108.4616 109.486 106.0296 121.8235 120.0016 118.1679 122.34 119.6301 118.0294 120.9774 120.4858 118.5365 118.9647 120.2479 120.7872 117.0983 123.0026 119.8985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 42 42 42 48 48 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 3 11 11 11 14 14 14 3 3 3 5 5 5 14 14 14 3 3 3 5 5 5 11 11 11 1 1 1 4 4 4 10 10 10 1 1 1 4 4 4 9 9 9 3 3 3 15 15 15 23 23 23 3 3 3 12 12 12 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 32 32 32 33 33 33 6 6 6 16 16 16 34 34 34 6 6 13 13 34 34 6 6 6 40 40 40 41 41 41 12 12 19 19 12 12 18 18 15 15 43 43 44 44 16 16 17 17 16 16 45 45 18 18 46 46 19 19 47 1 1 1 2 2 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 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 5 5 22 22 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 9 10 20 21 5 11 14 5 11 14 5 11 14 12 15 23 12 15 23 12 15 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 1 9 10 1 9 10 1 9 10 13 32 33 13 32 33 13 32 33 37 38 39 37 38 39 37 38 39 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 13 16 34 13 16 34 13 16 34 17 40 41 17 40 41 17 40 41 5 28 29 5 28 29 5 28 29 5 30 31 5 30 31 5 30 31 12 35 36 12 35 36 12 35 36 11 35 36 11 35 36 11 35 36 18 19 18 19 18 19 18 43 44 18 43 44 18 43 44 17 20 17 20 21 45 21 45 16 20 16 20 16 20 22 46 22 46 22 47 22 47 2 21 2 21 2 20 2 177.8578 61.5417 -63.4749 -179.7482 -0.0197 -177.4249 -56.7372 66.6158 56.1091 176.7967 -59.8503 -52.5764 68.1113 -168.5357 55.5727 179.7305 -61.6633 173.2175 -62.6246 55.9816 -61.69 62.4679 -178.926 -36.1076 -156.673 83.4201 -159.2793 80.1553 -39.7515 70.5397 -50.0256 -169.9325 32.442 -87.5009 153.1486 155.1011 35.1582 -84.1923 -73.7531 166.304 46.9535 -179.3739 -55.6709 55.4898 66.2678 -170.0293 -58.8685 -59.2907 64.4123 175.573 54.757 -66.6539 176.1325 159.3708 37.9599 -79.2537 -73.3776 165.2115 47.9979 -78.3139 43.0891 162.7968 176.5605 -62.0366 57.6711 45.9831 167.386 -72.9062 157.5764 37.8776 -81.6321 35.4635 -84.2353 156.255 -73.2505 167.0507 47.541 -160.7474 78.5621 -41.2822 -37.3187 -158.0091 82.1466 70.2458 -50.4446 -170.289 -52.6175 179.0193 63.4772 -179.5732 52.0636 -63.4785 64.3057 -64.0576 -179.5997 169.1345 48.0293 -69.7813 -65.7016 173.1933 55.3827 50.6309 -70.4742 171.7152 0.6088 119.0396 -119.5374 120.9501 -120.6191 0.804 -118.8651 -0.4343 120.9888 2.5175 122.6412 -115.7088 123.3461 -116.5302 5.1198 -117.1645 2.9592 124.6092 -53.9967 68.4808 -175.7965 68.9047 -168.6178 -52.8951 -175.4386 -52.9611 62.7616 52.313 -71.1457 172.8821 179.3038 55.8452 -60.1271 -63.8176 172.7238 56.7516 -22.1262 161.081 -149.3132 33.894 93.6355 -83.1573 46.5304 -74.1172 169.8277 168.3625 47.715 -68.3402 -74.1752 165.1773 49.1222 3.9839 -176.9948 -179.1307 -0.1095 177.042 -2.7217 0.1403 -179.6234 -16.1296 164.8318 104.6922 -74.3464 -140.0347 40.9268 0.022 179.8023 179.0787 -1.141 -0.0799 -179.9126 179.6874 -0.1453 179.7785 0.041 -0.006 -179.7434 -179.7344 -0.0131 0.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 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5.534587 4.654827 4.263702 5.359607 5.451433 6.225657 6.050545 5.012625 3.096430 2.494320 3.073186 0.000000 5.346963 6.500871 3.960079 3.503377 4.783567 3.533368 5.446370 4.327164 5.886161 4.836581 2.166510 2.196199 1.106520 4.101857 4.722133 2.852886 5.113334 4.266968 2.757882 5.228577 4.100655 5.170234 3.852909 6.169045 5.746414 3.758537 5.293638 6.364677 6.752288 5.926952 4.547119 2.434029 2.512574 2.465427 1.770626 0.000000 4.022551 8.000706 3.087766 2.207976 3.543688 3.139300 3.642458 4.442578 3.925141 4.659792 2.657360 3.449233 2.718100 1.103558 4.587557 4.341042 5.143898 5.092487 5.012804 6.235830 6.177504 6.710518 2.547861 4.691500 3.356386 4.784051 5.286692 3.806729 5.028943 5.593570 5.010888 3.741956 2.762085 4.335827 2.111665 3.657714 0.000000 3.440797 9.213219 2.864491 2.233481 2.890395 3.480588 2.597413 4.227551 2.624970 4.245853 3.494967 4.390979 4.028318 1.102222 4.695903 5.459779 5.539134 5.949402 6.405421 7.193303 7.580261 7.922805 2.962003 3.661128 2.167377 4.941289 4.853767 2.218111 3.695652 4.918515 4.899478 4.382480 3.724929 5.109294 3.724699 5.065768 1.774922 0.000000 2.650097 9.694774 3.564625 2.169847 2.777316 4.286116 3.814010 4.588345 3.339197 4.189536 2.834663 4.649173 3.708453 1.105170 5.742069 5.823734 6.600045 6.668872 6.470655 7.895516 7.733064 8.369149 3.967661 4.911026 3.763340 5.098545 5.472769 2.997000 4.349739 4.987497 4.468364 3.741789 2.535706 5.271531 3.429825 4.513268 1.786678 1.780978 0.000000 6.323626 7.086707 2.774163 4.270061 4.894777 2.195305 2.840928 3.428605 4.389117 4.810066 5.058209 3.504458 4.758999 4.850010 1.106855 3.980274 2.176253 3.498700 5.397510 4.682795 6.240386 5.934277 2.569715 2.505461 2.893448 3.808170 3.127282 5.038110 4.839406 5.242947 5.625754 5.316125 6.076719 3.727513 5.046003 5.647345 4.917183 4.628383 5.920339 0.000000 6.456060 6.425408 2.921682 4.352844 5.045974 2.180932 3.721908 2.964594 5.048282 4.531546 4.632070 2.722545 4.181347 5.316811 1.108720 3.165088 2.185649 2.937398 4.473040 4.146633 5.356448 5.214839 3.076440 3.489931 4.132293 2.811048 2.762454 5.892644 5.472095 5.071085 5.071969 4.600404 5.728953 2.478622 4.774603 4.808909 5.315999 5.452062 6.320118 1.782450 0.000000 0.989908 11.977776 4.292434 3.368460 2.013145 5.745455 4.185004 4.173229 2.753904 2.764151 4.106242 6.222935 5.611147 3.912193 6.857027 7.735526 8.210827 8.564543 8.542101 9.953694 9.936985 10.573562 6.029429 4.834318 4.842819 4.869261 4.785329 2.889648 2.851896 2.834450 2.950190 4.097625 4.047254 6.236434 5.996078 6.241622 4.950148 4.160162 3.537344 6.820263 6.988122 0.000000 7.697770 5.188654 4.213040 5.294381 6.415349 2.877668 4.584128 5.240509 6.097141 6.604725 5.741272 3.624499 4.838752 5.398378 2.170327 3.188555 1.110425 2.154329 4.392782 2.905266 4.819516 4.205106 2.567737 4.645826 4.185268 5.336702 5.271970 6.485761 6.807812 7.273779 7.248201 6.258617 6.618962 4.272090 4.726543 5.602434 4.959363 5.257314 6.486742 2.420104 3.082261 8.393092 0.000000 8.424069 4.948049 4.765860 6.075117 7.043620 3.493122 5.292614 5.305717 6.822587 6.836720 6.349312 3.953796 5.442800 6.564243 2.191316 3.396214 1.107080 2.165101 4.546722 2.693205 4.835019 4.067136 3.723450 5.076527 5.209209 5.186445 5.118436 7.435192 7.357841 7.410029 7.410090 6.585768 7.350057 4.169411 5.640481 6.023361 6.236983 6.535071 7.651208 2.578822 2.467059 9.045484 1.771324 0.000000 7.312363 4.628924 5.240485 5.200269 6.588249 4.244379 6.694795 5.683971 7.472787 6.550650 4.108528 2.773201 2.661381 5.625391 4.972003 2.178260 4.756105 3.436364 1.094585 3.892973 2.153661 3.414774 4.446823 7.272649 6.834539 4.992865 6.447098 7.959951 8.346614 7.599860 6.355909 4.351063 4.518000 3.091043 2.834616 2.057409 4.921365 6.433479 6.196612 6.035256 5.052414 8.209039 5.285384 5.503132 0.000000 9.905039 2.590847 6.451089 7.403213 8.672358 4.937604 7.226585 7.146010 8.683927 8.606424 7.302634 4.769625 5.986301 7.642013 4.208071 3.459631 2.720973 2.184405 3.894090 1.095669 3.426046 2.158431 4.877771 7.268407 6.993352 6.813802 7.226168 9.170354 9.397237 9.364329 8.990653 7.657334 8.128781 5.177335 5.928194 6.277183 6.980346 7.775849 8.652322 4.854898 4.528367 10.672335 2.928754 2.522424 4.988363 0.000000 9.711342 2.753925 7.281408 7.464917 8.905842 5.995900 8.614696 7.798360 9.612078 8.856564 6.529630 4.752403 5.013902 7.717646 6.274578 3.466880 5.465384 3.938767 2.180586 3.442864 1.097984 2.189087 6.034153 9.072578 8.592759 7.096613 8.388202 10.067068 10.490037 9.865325 8.736891 6.799370 6.936373 5.075433 4.936017 4.528709 6.865147 8.379894 8.362199 7.318249 6.381827 10.615850 5.894890 5.911234 2.477930 4.336674 0.000000 11.511822 0.989170 8.619939 9.100129 10.541008 7.151662 9.757006 9.216158 10.983389 10.479925 8.430154 6.250887 6.890046 9.273031 6.982864 4.733249 5.757554 4.437414 3.937048 3.241423 2.540165 1.986285 7.089577 10.046932 9.597388 8.595279 9.594421 11.430524 11.823863 11.412428 10.528218 8.741341 8.966228 6.599170 6.735830 6.634534 8.394456 9.729558 10.057273 7.892151 7.140988 12.394479 6.043815 5.850285 4.644007 3.561463 2.391139 0.000000 0.7716405 0.1537525 0.1411677 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= 260 260 260 262 262 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 15260 LenP2D= 49081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.13D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 262 262 262 262 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -926.446874419565 -926.580685303736 -0.133810884171 -926.902510768466 -0.321825464730 -926.909307839074 -0.006797070608 -926.918042566448 -0.008734727374 -926.919239459835 -0.001196893387 -926.919277759679 -0.000038299844 -926.919282215756 -0.000004456077 -926.919890996366 -0.000608780610 -926.919891893937 -0.000000897571 -926.919891784592 0.000000109345 -926.919892104854 -0.000000320262 -926.919892118211 -0.000000013357 -926.919892119082 -0.000000000871 -926.919892119235 -0.000000000153 -926.919892119293 -0.000000000058 -926.919892119 16 9.233234910465e+02 -6.003683554028e+03 2.230606726479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.79967020e-01 8.43337024e-02 -3.99542157e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013695795 -0.033010721 0.014443498 0.029349257 0.017886298 0.006651888 0.017098259 0.007684365 -0.000838241 -0.004358362 -0.008103720 0.005749860 0.000974121 0.010631666 -0.006529500 -0.001380681 -0.000046615 -0.009581019 0.003474739 0.004473906 0.000072456 0.005043654 0.002994542 -0.001587395 -0.002023955 0.003205368 0.002772807 -0.001561444 0.000670210 -0.006522266 -0.001408609 0.001958226 -0.002067931 -0.002504660 -0.001213137 0.006147220 0.003187690 0.000463669 0.000387547 -0.001206075 0.003223377 -0.002506962 0.001762172 -0.000799865 0.001927410 -0.009688644 -0.003296291 -0.001311135 -0.001233460 0.002783640 -0.002590864 0.004783373 0.001502749 0.003025713 -0.000646148 -0.002495769 0.000375224 -0.001517451 0.009719329 0.000486730 -0.008518768 -0.015604293 -0.004440375 -0.016252928 0.001488763 -0.001220309 0.001625295 -0.001300315 0.007807408 0.002895484 0.005296157 -0.002767420 0.004482176 0.000761660 0.005307295 0.007879601 -0.001837445 -0.001656602 0.002495342 0.006072376 0.000106609 -0.001828882 -0.004573770 0.005285638 -0.005174170 0.001899168 -0.005390055 -0.006854385 0.003861958 -0.000065737 -0.000414217 -0.007329362 -0.000155659 -0.003395928 0.002592698 -0.007907880 -0.002459949 -0.004524782 0.003612648 -0.006072046 0.002743504 -0.008860052 0.002654603 0.000040742 0.007025069 0.004638396 -0.004735945 -0.003614691 0.007267763 -0.001494130 0.000629344 -0.003952309 0.006357387 0.001928942 -0.002907589 -0.005031932 -0.001149116 -0.004848930 0.005081750 0.002270442 -0.001192625 -0.001076434 -0.006890575 -0.015573200 0.001845640 -0.003921456 0.000316495 0.004092636 0.006913285 0.005764117 0.005306114 -0.000397900 -0.004987306 -0.004556353 -0.000340388 0.003113467 0.004164568 0.000647403 0.005657843 -0.006482702 -0.000667939 0.011194673 -0.011288889 -0.000592966 0.033010721 0.006677499 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -926.934677974209 -926.934690638485 -0.000012664276 -926.934690613504 0.000000024981 -926.934690687878 -0.000000074373 -926.934690690649 -0.000000002772 -926.934690691207 -0.000000000558 -926.934690691284 -0.000000000077 -926.934690691312 -0.000000000028 -926.934690691 8 9.221021134479e+02 -5.964336533874e+03 2.211719007432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785499 -18.753355 -9.958473 -9.946126 -9.906678 -9.900957 -9.900609 -9.899820 -9.898992 -9.898715 -9.897563 -9.893367 -9.893162 -9.890778 -9.888924 -9.888597 -9.888401 -9.888112 -9.887124 -9.886373 -9.881740 -9.869516 -0.961850 -0.923278 -0.797689 -0.777204 -0.734819 -0.711719 -0.685130 -0.672755 -0.669506 -0.652466 -0.635375 -0.617664 -0.585006 -0.564444 -0.551819 -0.545117 -0.542130 -0.518392 -0.505093 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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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.445896 -0.439215 0.352904 0.366883 0.152112 -0.167034 -0.619058 -0.569084 -0.510473 -0.562255 -0.511835 -0.157255 -0.492594 -0.837541 -0.503317 0.251228 -0.581607 0.298961 -0.341927 -0.538772 -0.447594 0.285246 0.223597 0.206482 0.243456 0.238355 0.207772 0.246814 0.195736 0.199743 0.251402 0.214009 0.217805 0.204075 0.215169 0.192834 0.220400 0.226789 0.250287 0.216827 0.219517 0.332752 0.222339 0.226325 0.222068 0.254738 0.217137 0.351696 0.00000 -4.34927708e-01 7.41265012e-02 -4.05977378e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1055 0.1884 -1.0319 1.5239 -126.4752 -128.1179 -134.1908 -17.1207 2.3332 2.3751 3.1194 1.4767 -4.5962 -17.1207 2.3332 2.3751 -5.1221 -0.0934 0.7957 50.6716 -54.2907 -31.1383 -2.8811 1.1863 -4.0961 -0.2895 -7151.3520 -1466.3754 -707.3125 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0.000015228 0.000018051 0.000030100 -0.000031583 0.000007690 272.21279999999985 AuxInfo=1/0/N:14,17,21,19,15,13,11,7,8,9,10,20,18,22,16,12,6,4,3,5,2,1/E:(8,9)(10,11)/CRV:3.3,4.3,12.3,13.3,14.3,15.3/rA:48OOCCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s3;s5s7;s5s8;s4;s6;s11s12;s4;s6;s12;s15;s16s17;s16;s18;s19;s2s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s1;s17;s17;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000146627 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:14,17,21,19,15,13,11,7,8,9,10,20,18,22,16,12,6,4,3,5,2,1/E:(8,9)(10,11)/CRV:3.3,4.3,12.3,13.3,14.3,15.3/rA:48OOCCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s3;s5s7;s5s8;s4;s6;s11s12;s4;s6;s12;s15;s16s17;s16;s18;s19;s2s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s1;s17;s17;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22193.inp" -scrdir="/scratch/" chk=000146627-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146627 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000167 0.000037 0.008145 0.001706 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.197566e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1903.5807724168 272 632 272 81 81 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:14,17,21,19,15,13,11,7,8,9,10,20,18,22,16,12,6,4,3,5,2,1/E:(8,9)(10,11)/CRV:3.3,4.3,12.3,13.3,14.3,15.3/rA:48OOCCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s3;s5s7;s5s8;s4;s6;s11s12;s4;s6;s12;s15;s16s17;s16;s18;s19;s2s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s1;s17;s17;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.118882 0.000000 3.666069 8.045830 0.000000 2.516894 8.655197 1.579016 0.000000 1.460359 10.068780 2.282116 1.565537 0.000000 5.021517 6.540593 1.540486 2.592220 3.739154 0.000000 3.782917 9.099459 1.564003 2.440855 2.461353 2.651763 0.000000 3.768656 8.674489 1.576013 2.460814 2.429830 2.638277 2.493666 0.000000 2.550982 10.397809 2.454671 2.436193 1.565860 3.877793 1.574377 2.920979 0.000000 2.543739 10.005805 2.479036 2.453587 1.552592 3.868218 2.984429 1.568392 2.506971 0.000000 3.206614 8.127915 2.562673 1.550672 2.663331 3.022636 3.850678 2.969569 3.898482 3.007640 0.000000 5.412416 5.800564 2.558362 3.027297 4.332578 1.561415 4.003892 3.152619 4.946186 4.270374 2.596244 0.000000 4.698029 6.611989 2.978873 2.565346 3.981615 2.579377 4.410659 3.627457 4.928180 4.214454 1.554954 1.556445 0.000000 3.027671 8.840234 2.659398 1.548640 2.575056 3.246842 2.975115 3.909814 2.930152 3.866756 2.508927 3.790871 3.130056 0.000000 6.257110 6.231623 2.591578 3.992515 4.859573 1.545267 3.238269 3.212498 4.703491 4.694949 4.460214 2.532937 3.928973 4.675187 0.000000 6.900343 4.262435 3.924333 4.463661 5.835475 2.559514 5.207247 4.563934 6.323980 5.786726 3.978919 1.539349 2.593696 4.944523 2.919572 0.000000 7.530438 4.924712 3.923508 5.113616 6.199462 2.530178 4.559976 4.678046 6.056544 6.145946 5.383566 3.036284 4.454113 5.518961 1.541378 2.584645 0.000000 7.782221 3.716119 4.421837 5.289399 6.580911 2.903410 5.419922 5.129317 6.765365 6.523066 5.131745 2.588408 3.870726 5.675702 2.562527 1.429536 1.527654 0.000000 7.660175 3.747692 5.106197 5.351017 6.769145 3.869793 6.471968 5.650133 7.451937 6.723397 4.520371 2.572427 3.001408 5.744886 4.330637 1.418317 3.860930 2.438755 0.000000 9.150700 2.404527 5.832862 6.649764 7.979749 4.307199 6.786144 6.515751 8.156216 7.918014 6.394388 3.881753 5.014245 6.930020 3.850280 2.462555 2.524331 1.413940 2.798571 0.000000 9.050193 2.481423 6.374565 6.704649 8.139998 5.020034 7.658855 6.939544 8.738731 8.088354 5.921050 3.883708 4.387633 6.992290 5.208698 2.478107 4.367412 2.840832 1.410393 2.442621 0.000000 9.718207 1.410118 6.675037 7.261600 8.669794 5.189487 7.787895 7.305974 9.044005 8.610716 6.731395 4.392116 5.228750 7.509104 5.006961 2.853858 3.834578 2.456251 2.432657 1.408497 1.413441 0.000000 5.249238 6.471409 2.149935 2.808267 4.094961 1.114062 2.845232 3.561070 4.061423 4.586824 3.381448 2.174979 2.828426 2.881933 2.156497 2.808320 2.657309 3.015119 4.026961 4.298554 5.070293 5.174493 0.000000 4.590895 9.326511 2.225092 3.411754 3.239233 3.104494 1.104679 2.656532 2.238411 3.339777 4.702360 4.506646 5.180275 4.075224 3.166817 5.608268 4.549104 5.620069 6.950361 6.948738 8.069096 8.061202 3.460626 0.000000 4.369637 8.914005 2.220260 2.887754 3.218493 2.814087 1.105685 3.481114 2.230442 4.006653 4.308197 4.265657 4.652165 2.855345 3.380612 5.265582 4.427346 5.337606 6.529566 6.624201 7.624011 7.658098 2.573226 1.778941 0.000000 4.396559 8.118020 2.239160 2.955249 3.214329 2.779971 3.476323 1.102989 3.962677 2.215766 2.886666 2.745225 3.290783 4.441043 3.297112 4.079377 4.601308 4.783067 5.019169 6.103953 6.297670 6.757775 3.823773 3.637495 4.364308 0.000000 4.545728 8.976203 2.221075 3.408051 3.181989 3.104812 2.618452 1.104703 3.221023 2.233559 4.060192 3.845961 4.589750 4.737081 3.163549 5.086842 4.685165 5.389691 6.275749 6.735661 7.470027 7.662773 4.036744 2.300721 3.626872 1.773918 0.000000 2.686195 10.855351 3.217099 2.876928 2.204936 4.478500 2.235764 3.950250 1.104221 3.469891 4.366586 5.563785 5.377887 2.780864 5.393729 6.872447 6.612240 7.304386 7.955036 8.656301 9.216147 9.523324 4.400840 2.990294 2.391970 4.949380 4.299178 0.000000 3.015883 11.210638 3.225983 3.402400 2.222858 4.676661 2.242331 3.246682 1.106377 2.660160 4.755343 5.758644 5.845386 4.025665 5.275008 7.149028 6.708907 7.526532 8.313560 8.921300 9.598749 9.863607 4.983824 2.411835 2.991484 4.322637 3.260164 1.785549 0.000000 2.989940 10.898761 3.272880 3.423446 2.215503 4.699644 3.356598 2.239741 2.683356 1.105974 4.107215 5.250460 5.307338 4.714155 5.306816 6.734029 6.821599 7.354612 7.729231 8.749016 9.070185 9.520052 5.421142 3.443090 4.424993 2.956419 2.411225 3.658337 2.359745 0.000000 2.702797 10.144612 3.216634 2.879415 2.196524 4.420510 3.995637 2.232723 3.479626 1.104540 2.873243 4.444557 4.157754 4.309091 5.337058 5.947415 6.705361 6.861386 6.689471 8.212291 8.073220 8.748304 5.175859 4.406168 4.965718 2.379400 3.008329 4.330036 3.662936 1.784875 0.000000 3.352757 8.456992 2.872509 2.206687 2.806979 3.460846 4.215094 2.653399 4.182781 2.580805 1.105534 2.901123 2.177316 3.475353 4.691393 4.314669 5.730500 5.482169 4.816889 6.744014 6.220861 7.061987 4.090135 4.894427 4.888157 2.320220 3.735109 4.839003 4.842289 3.646874 2.135487 0.000000 3.109789 8.751074 3.526272 2.187068 3.077100 4.017516 4.626475 3.955588 4.402380 3.661984 1.106929 3.541949 2.189358 2.641448 5.504979 4.776170 6.346716 5.996280 5.097550 7.184054 6.457700 7.386964 4.188727 5.564930 4.992055 3.908512 5.053076 4.667284 5.272800 4.705462 3.366597 1.769743 0.000000 5.521190 6.172639 2.787273 3.393508 4.413643 2.162429 4.288514 2.773547 5.142638 3.956322 2.830853 1.113736 2.157316 4.486452 2.754809 2.138489 3.464011 3.087666 2.994174 4.317890 4.262840 4.795594 3.074050 4.621773 4.786256 2.035865 3.401709 5.923255 5.797301 4.871290 4.004464 2.690680 3.839696 0.000000 5.031448 6.473473 3.450976 2.892589 4.425458 2.902758 4.667319 4.432543 5.207764 4.969926 2.204544 2.183015 1.107705 2.869917 4.287440 2.803346 4.578967 3.954286 3.098837 4.981484 4.343445 5.147053 2.707328 5.534586 4.654827 4.263702 5.359607 5.451433 6.225657 6.050545 5.012624 3.096430 2.494320 3.073186 0.000000 5.346964 6.500871 3.960078 3.503377 4.783567 3.533368 5.446370 4.327163 5.886160 4.836581 2.166511 2.196198 1.106520 4.101857 4.722133 2.852886 5.113333 4.266968 2.757882 5.228577 4.100655 5.170235 3.852909 6.169045 5.746414 3.758536 5.293638 6.364677 6.752288 5.926952 4.547118 2.434028 2.512574 2.465426 1.770627 0.000000 4.022551 8.000706 3.087765 2.207976 3.543687 3.139299 3.642458 4.442577 3.925140 4.659792 2.657360 3.449233 2.718099 1.103557 4.587557 4.341041 5.143897 5.092487 5.012804 6.235829 6.177505 6.710519 2.547861 4.691499 3.356385 4.784051 5.286692 3.806729 5.028943 5.593570 5.010887 3.741955 2.762085 4.335827 2.111665 3.657714 0.000000 3.440797 9.213218 2.864490 2.233480 2.890394 3.480587 2.597413 4.227550 2.624969 4.245852 3.494966 4.390978 4.028318 1.102221 4.695903 5.459778 5.539133 5.949402 6.405421 7.193302 7.580261 7.922805 2.962003 3.661128 2.167377 4.941289 4.853766 2.218111 3.695652 4.918515 4.899477 4.382480 3.724929 5.109293 3.724698 5.065767 1.774922 0.000000 2.650097 9.694774 3.564625 2.169847 2.777316 4.286116 3.814010 4.588344 3.339196 4.189536 2.834662 4.649172 3.708452 1.105170 5.742069 5.823734 6.600045 6.668872 6.470655 7.895516 7.733065 8.369149 3.967662 4.911025 3.763340 5.098544 5.472769 2.997000 4.349739 4.987497 4.468363 3.741789 2.535706 5.271531 3.429824 4.513268 1.786678 1.780978 0.000000 6.323626 7.086707 2.774163 4.270061 4.894776 2.195305 2.840928 3.428605 4.389117 4.810066 5.058210 3.504458 4.759000 4.850010 1.106854 3.980273 2.176253 3.498700 5.397511 4.682794 6.240386 5.934278 2.569715 2.505462 2.893448 3.808170 3.127282 5.038111 4.839407 5.242947 5.625753 5.316125 6.076720 3.727513 5.046003 5.647344 4.917183 4.628383 5.920339 0.000000 6.456060 6.425408 2.921682 4.352844 5.045973 2.180932 3.721908 2.964594 5.048282 4.531546 4.632070 2.722544 4.181348 5.316811 1.108720 3.165088 2.185648 2.937398 4.473041 4.146632 5.356448 5.214840 3.076439 3.489931 4.132293 2.811048 2.762454 5.892644 5.472095 5.071085 5.071969 4.600404 5.728953 2.478621 4.774603 4.808908 5.315999 5.452061 6.320118 1.782450 0.000000 0.989907 11.977775 4.292434 3.368460 2.013145 5.745454 4.185003 4.173228 2.753904 2.764150 4.106241 6.222934 5.611147 3.912193 6.857026 7.735525 8.210827 8.564543 8.542101 9.953693 9.936985 10.573562 6.029429 4.834318 4.842818 4.869261 4.785329 2.889648 2.851896 2.834450 2.950189 4.097625 4.047254 6.236434 5.996078 6.241622 4.950148 4.160162 3.537344 6.820263 6.988122 0.000000 7.697770 5.188653 4.213040 5.294381 6.415349 2.877668 4.584129 5.240509 6.097141 6.604725 5.741272 3.624499 4.838753 5.398378 2.170327 3.188555 1.110425 2.154328 4.392783 2.905265 4.819516 4.205106 2.567737 4.645826 4.185269 5.336703 5.271970 6.485761 6.807812 7.273779 7.248201 6.258617 6.618962 4.272090 4.726544 5.602434 4.959363 5.257315 6.486742 2.420104 3.082261 8.393092 0.000000 8.424069 4.948050 4.765860 6.075117 7.043620 3.493122 5.292614 5.305717 6.822586 6.836720 6.349312 3.953796 5.442800 6.564243 2.191317 3.396214 1.107080 2.165102 4.546723 2.693205 4.835019 4.067137 3.723450 5.076527 5.209209 5.186445 5.118436 7.435192 7.357841 7.410028 7.410089 6.585768 7.350058 4.169410 5.640481 6.023361 6.236983 6.535070 7.651209 2.578821 2.467059 9.045483 1.771324 0.000000 7.312364 4.628923 5.240485 5.200269 6.588248 4.244380 6.694795 5.683970 7.472786 6.550650 4.108528 2.773201 2.661381 5.625391 4.972004 2.178260 4.756105 3.436364 1.094585 3.892974 2.153662 3.414775 4.446822 7.272649 6.834539 4.992865 6.447098 7.959950 8.346614 7.599860 6.355909 4.351062 4.518000 3.091042 2.834616 2.057409 4.921365 6.433479 6.196612 6.035256 5.052414 8.209039 5.285384 5.503132 0.000000 9.905039 2.590847 6.451088 7.403213 8.672358 4.937604 7.226585 7.146010 8.683926 8.606424 7.302634 4.769625 5.986301 7.642013 4.208072 3.459631 2.720974 2.184405 3.894090 1.095669 3.426045 2.158431 4.877770 7.268407 6.993352 6.813802 7.226168 9.170354 9.397238 9.364329 8.990652 7.657333 8.128781 5.177334 5.928194 6.277183 6.980346 7.775849 8.652322 4.854898 4.528367 10.672335 2.928753 2.522425 4.988363 0.000000 9.711342 2.753924 7.281408 7.464917 8.905842 5.995900 8.614696 7.798360 9.612078 8.856564 6.529630 4.752403 5.013902 7.717646 6.274579 3.466880 5.465385 3.938767 2.180585 3.442865 1.097984 2.189088 6.034153 9.072578 8.592760 7.096613 8.388202 10.067068 10.490037 9.865325 8.736890 6.799370 6.936373 5.075433 4.936017 4.528709 6.865147 8.379894 8.362199 7.318250 6.381827 10.615850 5.894890 5.911235 2.477930 4.336674 0.000000 11.511823 0.989169 8.619939 9.100129 10.541008 7.151662 9.757005 9.216158 10.983388 10.479925 8.430154 6.250887 6.890046 9.273030 6.982864 4.733249 5.757554 4.437413 3.937048 3.241424 2.540164 1.986284 7.089576 10.046932 9.597388 8.595279 9.594420 11.430524 11.823863 11.412427 10.528217 8.741341 8.966228 6.599170 6.735830 6.634534 8.394456 9.729557 10.057273 7.892151 7.140987 12.394478 6.043815 5.850285 4.644008 3.561462 2.391140 0.000000 C20H26O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:14,17,21,19,15,13,11,7,8,9,10,20,18,22,16,12,6,4,3,5,2,1/E:(8,9)(10,11)/CRV:3.3,4.3,12.3,13.3,14.3,15.3/rA:48OOCCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s3;s5s7;s5s8;s4;s6;s11s12;s4;s6;s12;s15;s16s17;s16;s18;s19;s2s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s1;s17;s17;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7716406 0.1537525 0.1411677 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= 17020 NPrTT= 85618 LenC2= 15260 LenP2D= 49081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.13D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 262 262 262 262 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -926.491723767357 -926.610714747023 -0.118990979667 -926.915323395631 -0.304608648608 -926.923232942817 -0.007909547186 -926.932837403746 -0.009604460929 -926.934122823968 -0.001285420222 -926.934169450463 -0.000046626496 -926.934177989576 -0.000008539113 -926.934690716867 -0.000512727291 -926.934700142828 -0.000009425961 -926.934698975442 0.000001167386 -926.934700435737 -0.000001460295 -926.934700466281 -0.000000030544 -926.934700467083 -0.000000000802 -926.934700467255 -0.000000000171 -926.934700467252 0.000000000002 -926.934700467 16 9.221020832042e+02 -5.964336595624e+03 2.211719039536e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244318 IEndB= 244318 NGot= 402653184 MDV= 402499763 LenX= 402499763 LenY= 402425338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652428 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 3.46D+02 1.06D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 8.89D+01 2.83D+00. 144 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 2.91D-01 5.01D-02. 144 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 1.11D-04 8.86D-04. 72 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.34D-08 9.77D-06. 4 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.63D-12 1.42D-07. 2 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 1.98D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 654 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.358 -6.496 201.511 5.304 4.735 149.129 425.853 -4.795 383.625 15.208 16.451 267.589 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9178.100S 2017-07-20T18:20:39.000+02:00 -18.78550 -18.75335 -9.95847 -9.94613 -9.90668 -9.90096 -9.90061 -9.89982 -9.89899 -9.89871 -9.89756 -9.89337 -9.89316 -9.89078 -9.88893 -9.88860 -9.88841 -9.88811 -9.88712 -9.88637 -9.88174 -9.86952 -0.96185 -0.92328 -0.79769 -0.77720 -0.73482 -0.71172 -0.68513 -0.67276 -0.66951 -0.65247 -0.63538 -0.61766 -0.58501 -0.56444 -0.55182 -0.54512 -0.54213 -0.51839 -0.50509 -0.49132 -0.46651 -0.45122 -0.44293 -0.42976 -0.42715 -0.40918 -0.40461 -0.39864 -0.38983 -0.37746 -0.37345 -0.36528 -0.36384 -0.35449 -0.35104 -0.34815 -0.34270 -0.33504 -0.32915 -0.32363 -0.32232 -0.31915 -0.31181 -0.30724 -0.30371 -0.29977 -0.29168 -0.28478 -0.27927 -0.27268 -0.26761 -0.26616 -0.26045 -0.25187 -0.24328 -0.22815 -0.21159 -0.20742 -0.18400 -0.03238 -0.01608 0.03700 0.03747 0.06642 0.08264 0.08533 0.09098 0.09313 0.09707 0.10057 0.10981 0.11224 0.11401 0.12166 0.13112 0.13248 0.13721 0.14233 0.14467 0.14776 0.15531 0.15822 0.16187 0.16996 0.17066 0.17635 0.18050 0.18527 0.18689 0.18848 0.19264 0.19468 0.19930 0.20151 0.20669 0.21074 0.22051 0.22398 0.23155 0.23953 0.24360 0.24610 0.24974 0.25586 0.26621 0.27014 0.27901 0.28600 0.28849 0.29103 0.29778 0.30237 0.31066 0.31297 0.32034 0.32370 0.32649 0.33367 0.34117 0.34531 0.35506 0.36021 0.36133 0.36956 0.38401 0.38515 0.39337 0.39436 0.40268 0.40540 0.40666 0.41215 0.42005 0.42394 0.42876 0.43542 0.44239 0.45127 0.45366 0.45913 0.46632 0.46849 0.47905 0.48635 0.49230 0.50131 0.50304 0.51868 0.52534 0.52604 0.53601 0.55137 0.55721 0.56882 0.56922 0.58300 0.59823 0.61630 0.62140 0.63288 0.63529 0.65265 0.65654 0.67958 0.70313 0.70422 0.71392 0.73119 0.74111 0.76318 0.76954 0.77993 0.78316 0.81883 0.82814 0.84758 0.87121 0.87507 0.89308 0.90127 0.92691 0.93811 0.94790 0.95079 0.96836 0.97342 0.98711 0.99135 0.99918 1.00563 1.01601 1.03170 1.04092 1.05197 1.07838 1.08168 1.08975 1.10372 1.10492 1.11714 1.12240 1.14415 1.15014 1.16167 1.18628 1.19785 1.21603 1.22541 1.24128 1.25146 1.25955 1.26647 1.27370 1.28881 1.29554 1.31347 1.33927 1.36217 1.36846 1.43806 1.45572 1.50798 1.50968 1.55651 1.61625 1.62986 1.73794 1.85593 22.33776 22.48127 22.54681 22.58540 22.61622 22.61665 22.63621 22.64178 22.65155 22.66213 22.69408 22.70509 22.71104 22.71720 22.72599 22.73420 22.75194 22.78032 22.80378 22.81429 41.52601 41.60299 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.445886 -0.439214 0.352943 0.366751 0.152180 -0.166975 -0.619043 -0.569144 -0.510550 -0.562263 -0.511766 -0.157277 -0.492607 -0.837524 -0.503312 0.251290 -0.581601 0.298931 -0.341956 -0.538760 -0.447605 0.285244 0.223575 0.206489 0.243458 0.238369 0.207786 0.246838 0.195747 0.199750 0.251418 0.213993 0.217796 0.204074 0.215162 0.192830 0.220396 0.226786 0.250284 0.216820 0.219512 0.332751 0.222342 0.226325 0.222073 0.254735 0.217138 0.351696 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C C C C C C C C C C C C C C C -0.113135 -0.087518 0.352943 0.366751 0.152180 0.056600 -0.169095 -0.122989 -0.067964 -0.111095 -0.079976 0.046797 -0.084615 -0.140058 -0.066980 0.251290 -0.132935 0.298931 -0.119883 -0.284024 -0.230467 0.285244 0.00000 -4.33368763e-01 7.00157847e-02 -4.08339326e-01 2.79357994e+02 -6.49572676e+00 2.01511402e+02 5.30389234e+00 4.73506385e+00 1.49129089e+02 -10.8185 -8.1580 -0.0006 -0.0003 -0.0002 11.7406 35.2931 57.4331 106.4384 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.9701 57.3982 106.4332 119.3131 146.6937 163.7885 198.0717 206.2511 216.2423 228.1144 238.9162 249.6338 262.1090 265.1853 307.1580 337.1318 342.4662 368.6845 371.2584 386.2578 396.5173 402.8683 434.0115 446.5197 459.3650 459.7805 480.0436 503.8324 519.1532 553.8244 558.8038 567.7042 583.8012 619.4508 636.1895 701.3987 709.3766 730.3179 774.3519 780.7250 792.4599 806.1045 810.5414 837.2468 851.3020 881.8392 889.9988 899.1530 921.1138 927.5653 935.7662 940.0716 946.5961 958.0506 966.7677 983.7197 992.9502 1011.4036 1016.1173 1035.7517 1045.1826 1073.8727 1084.2238 1103.1321 1114.3642 1118.8003 1130.8698 1136.7948 1143.5769 1150.4280 1171.4177 1177.7735 1180.5513 1183.3809 1194.7552 1211.4509 1215.1948 1218.6796 1225.1582 1235.0818 1241.4666 1249.8154 1255.9274 1264.5328 1268.9062 1275.3612 1279.0540 1290.0021 1305.1490 1310.7366 1323.2328 1330.0540 1338.5652 1344.7845 1351.2091 1365.7310 1381.8642 1391.4220 1441.4842 1457.0274 1458.6820 1468.5985 1469.5255 1472.0167 1480.4666 1482.6484 1490.7938 1494.2287 1497.9466 1508.3967 1586.5889 1630.6918 2913.6658 2934.6971 2957.6246 2974.4348 2982.3499 2992.5786 2992.8546 2996.6676 2997.2514 3005.1032 3014.3282 3019.4612 3033.7278 3037.1416 3045.8694 3051.3089 3052.1207 3067.4774 3076.3318 3081.0147 3092.6773 3111.0301 3141.0577 3149.5548 3566.1554 3583.1395 4.2515 4.0091 3.1784 4.5192 1.3368 3.1002 2.6850 3.2008 2.0208 2.5809 1.6766 2.1990 2.8192 2.3373 3.6593 1.1187 3.5112 1.8733 3.4082 2.4950 3.6462 3.2044 3.2023 2.8809 3.1990 3.1196 2.7942 3.1561 4.4084 3.2946 3.2304 3.2259 4.2426 3.4552 3.7579 3.2048 5.0057 3.5270 2.3478 1.7911 1.7376 1.2958 1.8330 2.2606 1.9477 1.7388 1.7952 2.1561 2.5878 1.5282 2.1992 1.7978 1.5873 2.8759 1.8781 2.7352 2.2296 1.8888 2.0614 2.0509 1.9658 2.5028 1.8785 2.3226 2.0631 2.2784 1.6121 2.0570 2.0199 1.3939 1.7876 1.5217 1.6426 1.4058 1.6606 1.2954 1.4684 1.6738 1.4371 2.0398 1.4053 1.8643 1.7335 1.7881 1.5772 2.0445 1.4261 1.3425 1.4760 1.5748 1.3397 1.4549 1.5548 1.4787 1.8936 1.7025 5.2788 1.2021 2.9168 1.1716 1.0735 1.0851 1.0915 1.0858 1.0732 1.0822 1.0737 2.6727 1.0672 1.0921 7.1748 6.4386 1.0793 1.0826 1.0646 1.0620 1.0595 1.0448 1.0577 1.0577 1.0574 1.0627 1.0629 1.0936 1.0998 1.1019 1.1022 1.1023 1.1017 1.1035 1.1031 1.0981 1.0973 1.0889 1.0915 1.0936 1.0659 1.0660 0.0031 0.0078 0.0212 0.0379 0.0169 0.0490 0.0621 0.0802 0.0557 0.0791 0.0564 0.0807 0.1141 0.0968 0.2034 0.0749 0.2426 0.1500 0.2768 0.2193 0.3378 0.3064 0.3554 0.3384 0.3977 0.3885 0.3794 0.4720 0.7000 0.5954 0.5943 0.6126 0.8520 0.7811 0.8961 0.9289 1.4841 1.1084 0.8294 0.6432 0.6429 0.4961 0.7095 0.9336 0.8316 0.7967 0.8378 1.0270 1.2936 0.7747 1.1346 0.9361 0.8380 1.5553 1.0342 1.5595 1.2952 1.1384 1.2540 1.2963 1.2652 1.7005 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