Gaussian 09 GINC-KIMIK2019 CBGUSER 000247288 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 276.20149999999984 0 1 AuxInfo=1/0/N:19,16,17,13,20,10,14,18,9,11,21,15,22,7,6,12,8,5,4,3,2,1/CRV:11.3,12.3,13.3,20.1/rA:50OOO1CCCCCCCCCCCC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s7;s5;s7s9;s4;s2s5;s6;s11s12;s8;s5;s13s15;s8;s8;s18;s15;s3s20s21;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s1;s20;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4159.inp" -scrdir="/scratch/" chk=000247288.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000247288 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 4 46 12 50 22 5 6 11 9 12 16 7 13 23 8 10 24 15 18 19 10 25 26 27 28 14 29 30 14 31 17 32 33 34 35 17 21 36 37 38 39 40 20 41 42 43 44 45 22 47 48 22 49 1.4509 0.9723 1.4342 0.9755 1.2141 1.5725 1.5392 1.5424 1.5336 1.5574 1.5336 1.5553 1.5353 1.1151 1.5626 1.5454 1.124 1.53 1.5542 1.5395 1.54 1.108 1.1051 1.1081 1.1067 1.5438 1.1024 1.1025 1.5537 1.1078 1.5293 1.1054 1.1116 1.1052 1.0998 1.504 1.3437 1.1016 1.0942 1.0945 1.1121 1.1103 1.526 1.1098 1.1069 1.0956 1.0962 1.0955 1.5164 1.109 1.1091 1.4745 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 4 12 1 1 1 5 5 6 4 4 4 9 9 12 4 4 4 7 7 13 6 6 6 8 8 10 7 7 7 15 15 18 5 5 5 10 10 25 7 7 7 9 9 27 4 4 4 14 14 29 2 2 2 5 5 14 6 6 6 17 17 32 11 11 11 12 12 34 8 8 17 5 5 5 36 36 37 13 13 13 15 15 39 8 8 8 20 20 41 8 8 8 43 43 44 18 18 18 22 22 47 15 15 22 3 3 20 1 2 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 46 50 5 6 11 6 11 11 9 12 16 12 16 16 7 13 23 13 23 23 8 10 24 10 24 24 15 18 19 18 19 19 10 25 26 25 26 26 9 27 28 27 28 28 14 29 30 29 30 30 5 14 31 14 31 31 17 32 33 32 33 33 12 34 35 34 35 35 17 21 21 36 37 38 37 38 38 15 39 40 39 40 40 20 41 42 41 42 42 43 44 45 44 45 45 22 47 48 47 48 48 22 49 49 20 21 21 111.763 110.3242 110.1578 102.9699 107.4769 111.1014 104.2285 120.728 107.4365 100.9063 112.6588 116.2051 110.7373 108.6142 107.8462 110.9851 108.9392 109.8479 109.7472 109.4485 111.597 111.9129 106.3062 111.7779 107.5101 107.389 110.3464 107.6209 112.0095 109.7625 106.9519 110.1553 109.8474 110.0884 110.4468 109.5984 110.2151 106.593 113.1876 109.9795 109.5398 109.2037 108.7149 105.9525 104.9912 111.236 111.1893 111.9971 111.3075 106.2315 107.9934 110.9303 108.0154 105.2131 112.3678 112.2618 110.9555 110.4981 109.2789 109.8981 110.2501 105.8352 107.1738 110.6943 111.4968 109.5037 111.613 106.3875 117.2913 122.678 119.9093 109.6288 112.3992 112.1331 107.7249 106.2468 108.4317 112.6672 110.2082 109.2925 108.2852 110.9618 105.1552 113.3492 109.2016 109.7185 108.9728 109.4788 105.8427 111.4383 111.3622 111.5814 107.2087 107.4074 107.615 111.3689 110.6425 111.1457 109.7392 108.5691 105.1738 123.9889 122.1655 113.8452 121.2243 122.5541 116.1967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 46 50 50 50 1 1 1 6 6 6 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 6 6 6 4 4 4 12 12 12 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 9 9 9 12 12 12 4 4 4 13 13 13 23 23 23 4 4 4 7 7 7 23 23 23 6 6 6 10 10 10 24 24 24 6 6 6 8 8 8 24 24 24 7 7 18 18 19 19 7 7 7 15 15 15 19 19 19 7 7 7 15 15 15 18 18 18 5 5 5 25 25 25 26 26 26 4 4 4 29 29 29 30 30 30 2 2 2 5 5 5 31 31 31 6 6 6 32 32 32 33 33 33 8 8 8 21 21 21 8 8 17 17 8 8 8 41 41 41 42 42 42 18 18 47 47 48 48 15 15 49 49 1 1 1 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 4 4 4 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 5 6 11 5 14 31 9 12 16 9 12 16 9 12 16 7 13 23 7 13 23 7 13 23 14 29 30 14 29 30 14 29 30 10 25 26 10 25 26 10 25 26 2 14 31 2 14 31 2 14 31 36 37 38 36 37 38 36 37 38 8 10 24 8 10 24 8 10 24 17 32 33 17 32 33 17 32 33 15 18 19 15 18 19 15 18 19 9 27 28 9 27 28 9 27 28 17 21 17 21 17 21 20 41 42 20 41 42 20 41 42 43 44 45 43 44 45 43 44 45 7 27 28 7 27 28 7 27 28 12 34 35 12 34 35 12 34 35 11 34 35 11 34 35 11 34 35 15 39 40 15 39 40 15 39 40 13 39 40 13 39 40 22 49 22 49 22 47 48 22 47 48 22 47 48 3 21 3 21 3 21 3 20 3 20 68.216 -173.2228 -44.7435 -175.7191 69.4704 -53.9583 48.9539 -73.179 171.1824 -64.4948 173.3723 57.7338 163.9859 41.853 -73.7856 -56.9727 63.3929 -176.0338 60.9268 -178.7076 -58.1342 -176.6703 -56.3047 64.2686 84.98 -36.3566 -154.5383 -31.9278 -153.2644 88.5539 -157.5755 81.0878 -37.0939 59.2667 -61.5115 -178.9544 171.329 50.5508 -66.8921 -64.1473 175.0746 57.6316 -154.2775 -35.751 86.6911 89.9404 -151.5331 -29.091 -35.6651 82.8615 -154.6965 170.423 -69.8015 52.6657 -69.2283 50.5473 173.0145 59.5098 179.2853 -58.2474 179.8118 -54.0781 62.8781 58.7339 -175.156 -58.1999 -61.643 64.4671 -178.5768 -178.0876 59.7539 -56.3109 -58.9166 178.9249 62.86 61.641 -60.5174 -176.5823 -50.6735 -170.4198 68.3594 -176.8577 63.396 -57.8247 65.5283 -54.2179 -175.4387 52.8196 -69.6247 174.3134 178.8309 56.3866 -59.6753 -63.4825 174.0732 58.0113 45.7949 -138.2184 164.239 -19.7742 -76.2707 99.7161 167.3443 45.6544 -69.9346 47.2279 -74.4621 169.949 -70.2818 168.0282 52.4392 66.4256 -173.9127 -53.6374 -172.5587 -52.897 67.3783 -53.322 66.3397 -173.3849 -55.4667 67.4085 -177.4233 65.6067 -171.5182 -56.3499 -177.3838 -54.5087 60.6596 9.2736 128.6336 -113.1427 130.11 -110.53 7.6938 -111.1299 8.2301 126.4539 133.6146 13.492 -104.0416 17.0793 -103.0433 139.4231 -105.4311 134.4463 16.9127 52.662 -68.405 176.5072 175.1692 54.1022 -60.9856 -68.545 170.388 55.3002 -47.3202 74.8377 -170.2369 136.5766 -101.2655 13.6599 -0.6487 179.62 175.2366 -4.4947 -54.821 -177.1617 66.3759 66.9969 -55.3439 -171.8062 -177.6746 59.9847 -56.4777 -148.6021 33.1701 -25.7419 156.0303 88.7084 -89.5194 175.7705 -6.0276 -4.4783 173.7237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 300 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 88956 LenC2= 16066 LenP2D= 51640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.31D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00179 0.00236 0.00244 0.00276 0.00425 0.00473 0.00601 0.00643 0.00683 0.01059 0.01130 0.01210 0.01576 0.01774 0.01997 0.02193 0.02624 0.02728 0.02866 0.03288 0.03418 0.03700 0.03982 0.04205 0.04267 0.04401 0.04556 0.04624 0.04738 0.04779 0.04833 0.04848 0.04910 0.04965 0.05079 0.05172 0.05230 0.05336 0.05359 0.05392 0.05507 0.05550 0.05627 0.05685 0.05777 0.05847 0.05965 0.06035 0.06736 0.06876 0.07038 0.07249 0.07681 0.07745 0.07987 0.08050 0.08100 0.08382 0.08558 0.08583 0.08837 0.09345 0.09382 0.09851 0.10577 0.11127 0.11486 0.11693 0.11909 0.12484 0.13373 0.14094 0.14594 0.15339 0.15724 0.15875 0.15897 0.16008 0.16023 0.16050 0.16064 0.16211 0.16667 0.17921 0.18421 0.19123 0.19702 0.19966 0.21138 0.22139 0.22936 0.24784 0.25101 0.25418 0.26144 0.26516 0.26870 0.26990 0.27246 0.28109 0.28485 0.28675 0.28713 0.29051 0.29242 0.29456 0.30248 0.30578 0.30827 0.31186 0.31798 0.32300 0.32419 0.32548 0.32577 0.32645 0.32712 0.32738 0.32872 0.32898 0.32944 0.32990 0.33077 0.33167 0.33246 0.33345 0.33451 0.33534 0.33606 0.33705 0.33937 0.34075 0.34245 0.34329 0.34452 0.34622 0.35040 0.39237 0.42819 0.51878 0.52668 0.54299 0.85448 RFO step: Lambda=-1.03842386D-07. 1 2 3 0.00103800 0.00000174 0.00000000 0.00000166 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 2.83865 1.87151 2.78263 1.86918 2.39992 2.94954 2.92627 2.93108 2.91961 2.93788 2.93536 2.95680 2.91919 2.09663 2.99717 2.94622 2.10113 2.90948 2.94995 2.95564 2.93572 2.08874 2.09156 2.09087 2.08954 2.96167 2.09089 2.08940 2.96091 2.09197 2.92474 2.09226 2.09700 2.08880 2.08677 2.86810 2.59358 2.08337 2.08321 2.08607 2.09998 2.08885 2.91450 2.09547 2.08886 2.08683 2.08758 2.08712 2.88622 2.08706 2.09693 2.79043 2.07538 1.88186 1.89891 1.82388 1.90172 1.86903 1.96386 1.81107 2.07579 1.89467 1.74800 1.96133 2.02734 1.92931 1.89768 1.91120 1.95954 1.87146 1.92489 1.91493 1.88058 1.97010 1.97052 1.83444 1.96402 1.85330 1.85862 1.90558 1.89081 1.95511 1.91654 1.88035 1.91539 1.93645 1.90111 1.91944 1.90951 1.91583 1.88054 1.98446 1.91988 1.90526 1.90581 1.88932 1.85439 1.81559 1.94924 1.93128 1.96258 1.94252 1.86428 1.92021 1.98179 1.91731 1.82250 1.89974 1.91900 1.93750 1.93028 1.91555 1.90773 1.89427 1.87717 1.85282 1.93649 1.95158 1.89539 1.94546 1.88201 2.04441 2.14235 2.09571 1.89323 1.96011 1.96172 1.89305 1.86841 1.88409 1.96137 1.88646 1.93386 1.89926 1.91966 1.85977 1.99184 1.89056 1.91067 1.89503 1.90559 1.86595 1.93561 1.93232 1.95670 1.87946 1.88224 1.87444 1.94934 1.94656 1.93039 1.89732 1.87831 1.85832 2.16559 2.10122 2.01519 2.13235 2.12456 2.02525 2.89385 -1.28664 0.97969 -2.92002 1.32791 -0.82896 0.98277 -1.14962 3.12217 -1.07794 3.07285 1.06146 2.93888 0.80649 -1.20491 -1.01057 1.13373 -3.08722 1.00369 -3.13520 -1.07296 3.12551 -1.01337 1.04887 1.33103 -0.78997 -2.86436 -0.59202 -2.71303 1.49577 -2.78897 1.37321 -0.70118 1.00191 -1.10105 3.12488 2.95391 0.85094 -1.20632 -1.15677 3.02345 0.96619 -2.83761 -0.70498 1.34388 1.41009 -2.74046 -0.69161 -0.77857 1.35406 -2.88027 3.02499 -1.16613 0.96253 -1.13847 0.95359 3.08225 1.10635 -3.08476 -0.95610 -3.12504 -0.87301 1.14585 0.99341 -3.03775 -1.01889 -1.07548 1.17655 -3.08777 -3.13251 1.02991 -1.03846 -0.99594 -3.11671 1.09811 1.09384 -1.02693 -3.09529 -0.87834 -2.96502 1.20296 -3.13371 1.06280 -1.05241 1.12261 -0.96406 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0.00000 0.00012 -0.00002 0.00033 -0.00038 -0.00004 0.00012 0.00003 0.00000 0.00000 -0.00003 0.00024 0.00016 -0.00001 -0.00033 0.00003 -0.00008 -0.00001 0.00023 -0.00010 -0.00008 0.00008 -0.00035 0.00007 0.00010 0.00004 0.00010 0.00008 -0.00004 0.00000 -0.00004 0.00008 -0.00008 -0.00018 0.00006 0.00002 0.00002 0.00002 0.00007 -0.00018 0.00000 0.00015 -0.00004 0.00005 0.00003 -0.00009 0.00005 -0.00012 0.00011 -0.00002 0.00006 -0.00004 -0.00007 -0.00001 -0.00008 0.00016 0.00005 0.00004 -0.00010 -0.00004 0.00007 0.00004 0.00000 0.00007 0.00008 0.00010 -0.00008 -0.00014 -0.00004 0.00003 0.00002 -0.00005 0.00006 0.00030 -0.00014 -0.00012 -0.00028 0.00015 -0.00002 0.00015 -0.00002 -0.00007 -0.00003 0.00000 0.00008 -0.00004 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00009 -0.00005 0.00015 -0.00002 -0.00011 -0.00008 0.00002 0.00001 -0.00004 -0.00004 0.00003 0.00001 -0.00480 -0.00467 -0.00496 -0.00062 -0.00044 -0.00046 0.00027 0.00010 0.00041 0.00046 0.00029 0.00060 0.00036 0.00019 0.00050 -0.00047 -0.00020 -0.00036 -0.00023 0.00003 -0.00012 -0.00008 0.00019 0.00003 0.00007 -0.00003 -0.00006 -0.00029 -0.00039 -0.00042 -0.00048 -0.00058 -0.00061 0.00014 0.00019 0.00006 0.00019 0.00024 0.00011 -0.00015 -0.00010 -0.00022 0.00025 0.00009 0.00018 0.00019 0.00004 0.00013 0.00037 0.00022 0.00031 0.00346 0.00354 0.00385 0.00362 0.00369 0.00401 0.00357 0.00364 0.00396 -0.00037 -0.00047 -0.00049 -0.00044 -0.00055 -0.00056 -0.00042 -0.00053 -0.00055 0.00016 0.00012 0.00021 0.00031 0.00026 0.00035 0.00028 0.00023 0.00032 0.00034 0.00036 0.00049 0.00068 0.00070 0.00083 0.00048 0.00050 0.00064 0.00112 0.00129 0.00117 0.00100 0.00118 0.00106 0.00116 0.00134 0.00122 -0.00004 0.00005 -0.00006 0.00003 -0.00014 -0.00004 0.00000 0.00000 0.00005 -0.00005 -0.00005 0.00000 -0.00008 -0.00008 -0.00003 -0.00050 -0.00051 -0.00050 -0.00034 -0.00035 -0.00034 -0.00039 -0.00040 -0.00039 -0.00100 -0.00115 -0.00111 -0.00103 -0.00118 -0.00114 -0.00092 -0.00107 -0.00103 0.00030 0.00029 0.00037 0.00036 0.00035 0.00043 0.00050 0.00049 0.00056 -0.00037 -0.00046 -0.00028 -0.00022 -0.00031 -0.00014 -0.00039 -0.00048 -0.00030 -0.00013 -0.00013 -0.00021 -0.00019 -0.00018 -0.00026 -0.00013 -0.00013 -0.00020 -0.00004 0.00008 0.00002 -0.00014 -0.00002 -0.00007 -0.00022 -0.00003 -0.00012 0.00007 0.00025 0.00024 0.00027 0.00024 0.00023 0.00026 0.00021 0.00020 0.00023 -0.00057 -0.00044 -0.00058 -0.00045 -0.00074 -0.00061 0.00058 0.00045 0.00040 0.00027 2.83881 1.87155 2.78249 1.86916 2.39987 2.94957 2.92639 2.93101 2.91956 2.93785 2.93539 2.95678 2.91918 2.09664 2.99705 2.94615 2.10111 2.90948 2.95003 2.95551 2.93572 2.08873 2.09154 2.09090 2.08954 2.96153 2.09086 2.08939 2.96117 2.09202 2.92471 2.09224 2.09699 2.08879 2.08677 2.86818 2.59357 2.08339 2.08321 2.08604 2.09995 2.08885 2.91440 2.09548 2.08887 2.08683 2.08760 2.08711 2.88628 2.08707 2.09694 2.79042 2.07538 1.88198 1.89888 1.82421 1.90135 1.86899 1.96398 1.81110 2.07579 1.89467 1.74796 1.96156 2.02750 1.92929 1.89735 1.91123 1.95946 1.87144 1.92512 1.91483 1.88050 1.97017 1.97017 1.83451 1.96412 1.85334 1.85872 1.90567 1.89077 1.95511 1.91650 1.88044 1.91531 1.93628 1.90117 1.91947 1.90952 1.91585 1.88061 1.98428 1.91988 1.90541 1.90577 1.88937 1.85442 1.81550 1.94928 1.93116 1.96269 1.94251 1.86434 1.92016 1.98172 1.91730 1.82241 1.89990 1.91906 1.93754 1.93018 1.91550 1.90780 1.89430 1.87716 1.85289 1.93657 1.95168 1.89532 1.94533 1.88197 2.04445 2.14237 2.09566 1.89328 1.96041 1.96158 1.89294 1.86813 1.88423 1.96135 1.88661 1.93384 1.89920 1.91963 1.85977 1.99192 1.89052 1.91066 1.89501 1.90559 1.86593 1.93560 1.93234 1.95673 1.87945 1.88222 1.87442 1.94943 1.94651 1.93054 1.89731 1.87821 1.85824 2.16562 2.10123 2.01515 2.13231 2.12458 2.02527 2.88905 -1.29131 0.97473 -2.92064 1.32747 -0.82942 0.98304 -1.14951 3.12258 -1.07748 3.07315 1.06206 2.93924 0.80668 -1.20441 -1.01104 1.13352 -3.08757 1.00345 -3.13517 -1.07308 3.12544 -1.01319 1.04890 1.33110 -0.79000 -2.86442 -0.59231 -2.71342 1.49535 -2.78945 1.37263 -0.70179 1.00206 -1.10086 3.12494 2.95410 0.85118 -1.20620 -1.15692 3.02335 0.96597 -2.83736 -0.70488 1.34406 1.41028 -2.74042 -0.69148 -0.77820 1.35428 -2.87996 3.02845 -1.16260 0.96638 -1.13486 0.95729 3.08626 1.10992 -3.08112 -0.95215 -3.12541 -0.87349 1.14536 0.99297 -3.03829 -1.01945 -1.07590 1.17602 -3.08832 -3.13234 1.03002 -1.03825 -0.99564 -3.11645 1.09846 1.09412 -1.02670 -3.09497 -0.87800 -2.96465 1.20345 -3.13304 1.06350 -1.05158 1.12309 -0.96356 -3.07864 0.85622 -1.28710 2.96764 3.11125 0.96793 -1.06051 -1.14810 2.99177 0.96333 0.83013 -2.35182 2.90079 -0.28115 -1.29706 1.80418 2.86800 0.75504 -1.27365 0.78817 -1.32480 2.92970 -1.27570 2.89452 0.86584 1.12311 -3.07481 -0.98195 -3.06384 -0.97858 1.11428 -0.97775 1.10751 -3.08281 -0.92104 1.23001 -3.04142 1.17692 -2.95522 -0.94347 -3.04604 -0.89499 1.11676 0.14599 2.20211 -1.97910 2.25815 -1.96891 0.13306 -1.93395 0.12217 2.22414 2.44536 0.36202 -1.70868 0.35381 -1.72953 2.48296 -1.68190 2.51795 0.44725 0.92946 -1.16662 3.08478 3.06334 0.96725 -1.06453 -1.17720 3.00990 0.97812 -0.87558 1.21320 -3.03881 2.30523 -1.88918 0.14199 -0.08175 3.11467 3.01835 -0.06841 -0.94604 -3.07308 1.14553 1.16444 -0.96260 -3.02718 -3.09033 1.06582 -0.99876 -2.62791 0.56164 -0.47276 2.71679 1.53317 -1.56046 3.12675 -0.06257 -0.06722 3.02664 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000011 0.009292 0.001038 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.589663e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 4 46 12 50 22 5 6 11 9 12 16 7 13 23 8 10 24 15 18 19 10 25 26 27 28 14 29 30 14 31 17 32 33 34 35 17 21 36 37 38 39 40 20 41 42 43 44 45 22 47 48 22 49 1.5021 0.9904 1.4725 0.9891 1.27 1.5608 1.5485 1.5511 1.545 1.5547 1.5533 1.5647 1.5448 1.1095 1.586 1.5591 1.1119 1.5396 1.561 1.5641 1.5535 1.1053 1.1068 1.1064 1.1057 1.5672 1.1064 1.1057 1.5668 1.107 1.5477 1.1072 1.1097 1.1053 1.1043 1.5177 1.3725 1.1025 1.1024 1.1039 1.1113 1.1054 1.5423 1.1089 1.1054 1.1043 1.1047 1.1045 1.5273 1.1044 1.1096 1.4766 1.0982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 4 12 1 1 1 5 5 6 4 4 4 9 9 12 4 4 4 7 7 13 6 6 6 8 8 10 7 7 7 15 15 18 5 5 5 10 10 25 7 7 7 9 9 27 4 4 4 14 14 29 2 2 2 5 5 14 6 6 6 17 17 32 11 11 11 12 12 34 8 8 17 5 5 5 36 36 37 13 13 13 15 15 39 8 8 8 20 20 41 8 8 8 43 43 44 18 18 18 22 22 47 15 15 22 3 3 20 1 2 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 46 50 5 6 11 6 11 11 9 12 16 12 16 16 7 13 23 13 23 23 8 10 24 10 24 24 15 18 19 18 19 19 10 25 26 25 26 26 9 27 28 27 28 28 14 29 30 29 30 30 5 14 31 14 31 31 17 32 33 32 33 33 12 34 35 34 35 35 17 21 21 36 37 38 37 38 38 15 39 40 39 40 40 20 41 42 41 42 42 43 44 45 44 45 45 22 47 48 47 48 48 22 49 49 20 21 21 107.8226 108.7993 104.5008 108.9607 107.0878 112.5207 103.7665 118.934 108.5564 100.1529 112.3757 116.1577 110.5413 108.7291 109.5036 112.2734 107.2265 110.288 109.7175 107.7493 112.8784 112.9026 105.1056 112.5303 106.1865 106.491 109.1818 108.3352 112.0198 109.8098 107.7364 109.7439 110.9507 108.9256 109.9761 109.4066 109.7689 107.7473 113.7011 110.0009 109.1634 109.1948 108.2498 106.2487 104.0258 111.683 110.6541 112.4477 111.2984 106.8151 110.0197 113.5481 109.8538 104.4213 108.8471 109.9509 111.0105 110.597 109.7526 109.3049 108.5334 107.5539 106.1589 110.9526 111.8172 108.5979 111.4668 107.8313 117.1363 122.7477 120.0755 108.4738 112.3058 112.3983 108.4641 107.0521 107.9502 112.3783 108.0864 110.8022 108.8198 109.9882 106.5571 114.124 108.3213 109.4735 108.5773 109.1821 106.9112 110.9021 110.7139 112.1107 107.6851 107.8441 107.3972 111.6889 111.5298 110.6031 108.7086 107.6194 106.4736 124.0793 120.3912 115.4617 122.1746 121.7282 116.0385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 46 46 50 50 50 1 1 1 6 6 6 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 6 6 6 4 4 4 12 12 12 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 9 9 9 12 12 12 4 4 4 13 13 13 23 23 23 4 4 4 7 7 7 23 23 23 6 6 6 10 10 10 24 24 24 6 6 6 8 8 8 24 24 24 7 7 18 18 19 19 7 7 7 15 15 15 19 19 19 7 7 7 15 15 15 18 18 18 5 5 5 25 25 25 26 26 26 4 4 4 29 29 29 30 30 30 2 2 2 5 5 5 31 31 31 6 6 6 32 32 32 33 33 33 8 8 8 21 21 21 8 8 17 17 8 8 8 41 41 41 42 42 42 18 18 47 47 48 48 15 15 49 1 1 1 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 4 4 4 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 5 6 11 5 14 31 9 12 16 9 12 16 9 12 16 7 13 23 7 13 23 7 13 23 14 29 30 14 29 30 14 29 30 10 25 26 10 25 26 10 25 26 2 14 31 2 14 31 2 14 31 36 37 38 36 37 38 36 37 38 8 10 24 8 10 24 8 10 24 17 32 33 17 32 33 17 32 33 15 18 19 15 18 19 15 18 19 9 27 28 9 27 28 9 27 28 17 21 17 21 17 21 20 41 42 20 41 42 20 41 42 43 44 45 43 44 45 43 44 45 7 27 28 7 27 28 7 27 28 12 34 35 12 34 35 12 34 35 11 34 35 11 34 35 11 34 35 15 39 40 15 39 40 15 39 40 13 39 40 13 39 40 22 49 22 49 22 47 48 22 47 48 22 47 48 3 21 3 21 3 21 3 20 3 165.8053 -73.719 56.1322 -167.3049 76.0837 -47.4959 56.3087 -65.8681 178.8872 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:19,16,17,13,20,10,14,18,9,11,21,15,22,7,6,12,8,5,4,3,2,1/CRV:11.3,12.3,13.3,20.1/rA:50OOO1CCCCCCCCCCCC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s7;s5;s7s9;s4;s2s5;s6;s11s12;s8;s5;s13s15;s8;s8;s18;s15;s3s20s21;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s1;s20;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.331503 0.000000 7.446520 10.879354 0.000000 1.450904 3.649751 7.699636 0.000000 2.479995 2.421263 8.477128 1.572506 0.000000 2.340274 4.892252 6.402269 1.539247 2.566104 0.000000 2.718809 5.387912 5.495154 2.501137 2.983313 1.555326 0.000000 4.155680 6.807537 4.206969 3.909832 4.423036 2.578751 1.562620 0.000000 2.791047 3.304575 7.836124 2.504018 1.533636 3.013646 2.575653 3.959578 0.000000 3.279675 4.642857 6.496164 2.918409 2.515448 2.569280 1.545368 2.573284 1.540026 0.000000 2.414191 3.613243 8.902612 1.542409 2.458476 2.678528 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2.875534 2.967746 2.198851 2.824033 2.183551 1.106442 4.763101 4.365919 4.377320 5.271653 4.241768 2.809509 4.718271 3.387161 2.731381 4.763424 5.379865 5.692196 2.850661 3.079918 3.088433 2.462714 0.000000 4.039126 5.401667 6.318260 3.915394 3.494676 3.541023 2.187501 2.853928 2.170704 1.105739 5.429206 4.775044 4.723595 5.868704 4.259187 4.093570 5.078112 2.683090 3.497045 4.172987 5.128844 5.174093 3.932172 2.441571 2.458024 2.530204 1.769612 0.000000 2.608934 4.636561 9.017949 2.213180 3.409645 3.112165 4.466812 5.668539 4.633656 5.153536 1.106449 3.338729 3.098530 2.237135 5.590721 4.114432 4.586976 6.909338 6.271491 8.106309 6.736085 7.954807 3.518215 4.498154 4.685646 5.520099 5.605089 6.093142 0.000000 3.415497 4.162200 9.177376 2.199564 2.912223 2.828728 4.293338 5.377406 4.342118 4.739918 1.105661 3.195698 3.310974 2.222065 5.541905 2.910783 4.552089 6.759569 5.538515 7.967846 6.842049 8.014149 2.643366 4.747454 4.804471 5.064420 4.840519 5.815719 1.776095 0.000000 2.455777 2.121556 9.856918 2.742010 2.180461 4.193351 4.560795 6.145028 2.740119 4.161164 3.059890 1.107023 5.188477 2.205491 6.842476 3.471675 6.588405 6.817905 6.833112 8.323001 7.991673 8.726391 4.724813 4.442382 2.452657 3.123058 4.780216 4.781107 3.634257 3.962871 0.000000 3.441994 6.336111 6.943441 2.820387 4.272779 2.194427 3.521875 4.060794 5.074204 4.784408 2.852270 5.043828 1.107177 4.412338 3.491906 4.689084 2.180421 5.467161 4.607175 6.333451 4.563097 5.931176 2.494307 3.729304 5.288656 6.094934 5.110321 5.656099 2.568187 2.789456 5.386066 0.000000 2.685792 6.480050 5.914515 2.812235 4.265978 2.185491 2.812826 3.430670 4.590358 4.224503 3.496797 5.074804 1.109685 4.841799 2.843491 5.139197 2.172235 4.493047 4.535260 5.396030 3.724043 4.953372 3.083961 2.503955 4.491341 5.692659 4.877773 4.840485 3.192925 3.915308 5.077190 1.788393 0.000000 4.040479 2.561931 11.024352 3.260540 3.030257 4.542967 5.658709 7.027149 4.507550 5.542981 2.217431 2.186658 5.349367 1.105343 7.492454 3.108071 6.719755 8.183524 7.229072 9.575465 8.803257 9.831476 4.497236 5.976595 4.858822 4.858027 5.682541 6.522810 2.935756 2.367441 3.037671 4.985843 5.689961 0.000000 3.257786 3.131875 10.796456 3.175029 3.366249 4.650067 5.669783 7.146192 4.610145 5.744614 2.227569 2.222791 5.190390 1.104270 7.455841 4.159020 6.712424 8.173827 7.712981 9.568795 8.647257 9.684856 5.007535 5.648511 4.546826 5.143836 6.205029 6.599356 2.403965 3.009307 2.393153 4.883918 5.176378 1.785700 0.000000 4.591316 2.427495 9.879879 3.522598 2.171071 4.130075 4.461347 5.591409 2.809941 3.546047 3.923974 2.766024 5.591831 3.598146 6.670069 1.102471 6.498798 6.457694 5.375801 7.870229 7.990029 8.615280 3.768908 5.161054 3.767590 2.563173 3.172683 4.391420 5.025787 3.863535 3.681548 5.785340 6.153992 3.473061 4.618164 0.000000 4.237662 3.838783 8.392992 2.923718 2.219896 2.854667 3.241195 4.100183 2.782941 2.724447 3.590768 3.508827 4.282898 4.006234 5.104919 1.102387 4.931113 5.178542 3.712926 6.473789 6.437830 7.123513 2.222170 4.175078 3.826634 3.039491 2.145033 3.729868 4.605458 3.320821 4.352154 4.562886 5.029666 4.076686 5.085526 1.789001 0.000000 4.198550 2.995109 9.692844 2.834881 2.222200 3.431265 4.358606 5.455073 3.523258 4.058492 2.680963 2.755481 4.627539 2.739689 6.176826 1.103899 5.620873 6.654620 5.246504 7.980256 7.547925 8.439115 2.907941 5.081449 4.362849 3.793730 3.785619 5.112603 3.754288 2.269797 3.821361 4.526874 5.318592 2.469381 3.836107 1.774202 1.784359 0.000000 5.052342 7.633426 5.447133 4.248627 5.298718 2.825344 3.428889 2.936499 5.676615 4.730729 4.786297 6.535042 2.167528 6.273472 2.150948 5.301988 1.111260 4.379476 2.955112 4.823578 3.142168 4.426407 2.602502 4.003050 6.124215 6.579612 4.721729 5.431776 4.870964 4.449820 6.978415 2.461087 3.077077 6.710311 6.980508 6.332157 4.654029 5.357575 0.000000 5.078688 8.429099 4.852750 4.757205 6.077780 3.513318 3.977850 3.540710 6.363668 5.505683 5.279748 7.143698 2.198268 6.805428 2.161550 6.467944 1.105372 4.677970 4.180470 4.937129 2.592462 4.068073 3.801679 4.074726 6.519643 7.388824 5.808700 6.053594 5.021652 5.216532 7.354609 2.535932 2.493658 7.430795 7.284224 7.528114 5.991239 6.547792 1.776749 0.000000 4.757896 7.584973 3.828567 4.978714 5.344960 4.068770 2.620594 2.180539 4.363284 3.159029 6.461245 6.603694 4.419755 7.334406 2.893991 6.091199 4.201910 1.108877 3.496310 2.167473 3.102284 2.826771 4.696190 2.289473 4.258106 5.052427 3.802923 2.657677 6.746330 6.861556 6.453901 5.526047 4.250103 8.147823 7.906891 6.688261 5.587379 6.908890 4.870670 4.851625 0.000000 5.533970 7.458620 4.555746 5.344386 5.321590 4.367060 2.886442 2.192997 4.253280 2.797913 6.828988 6.743286 5.102211 7.609480 3.484953 5.665542 4.776015 1.105380 2.703017 2.172744 3.912530 3.487701 4.619026 3.185727 4.527001 4.657833 2.945906 2.194547 7.352426 7.037669 6.806486 6.142652 5.283020 8.245027 8.366079 6.098443 4.963066 6.568823 5.080440 5.624378 1.778925 0.000000 5.673698 6.860983 5.731042 4.839545 4.739165 3.693968 2.903535 2.213186 4.246955 2.825416 6.032520 6.290295 4.612555 6.906927 3.481644 4.423647 4.220754 2.775777 1.104305 3.582681 4.390865 4.537392 3.318277 3.866584 5.008848 4.604284 2.154092 3.078228 6.718003 5.862173 6.747168 5.385352 5.283312 7.263405 7.859327 4.922588 3.421894 5.134504 3.974261 5.234796 3.718234 2.460618 0.000000 6.387719 8.266572 4.551947 5.631079 5.961473 4.186662 3.572243 2.211086 5.622936 4.152525 6.713537 7.498465 4.519571 7.863072 2.720390 5.741168 3.555203 2.834015 1.104702 2.922104 3.286546 3.464708 3.855886 4.367508 6.234733 6.174821 3.755355 4.366306 7.179544 6.468235 7.917585 5.270195 5.199779 8.266695 8.749550 6.421607 4.742766 6.260691 3.222769 4.343277 3.880364 3.056624 1.783549 0.000000 5.303973 6.858490 5.807508 4.263295 4.606871 2.896743 2.857285 2.228563 4.657296 3.457060 5.155780 6.097786 3.467870 6.303610 2.805725 4.216704 2.946331 3.534542 1.104456 4.220708 3.929815 4.610495 2.252302 3.872518 5.405278 5.268840 2.971235 4.102903 5.708521 4.786823 6.666220 4.025743 4.374640 6.609718 7.238979 5.011078 3.238897 4.585880 2.387200 3.942102 4.360705 3.730967 1.785158 1.780391 0.000000 0.990360 4.962803 7.637955 2.036645 3.279883 2.754678 3.384781 4.683201 3.753603 4.164696 2.577068 3.495212 2.769064 3.354437 4.683638 4.579621 4.205487 5.537953 5.773233 6.768711 5.640471 6.642550 3.735938 2.884966 3.353575 4.786167 4.997042 4.802847 2.300486 3.520471 3.206677 3.036585 2.186182 4.402722 3.423878 5.416722 4.927631 4.777450 4.921024 4.660625 5.071455 6.046807 6.197620 6.669830 5.614221 0.000000 7.197373 9.817755 2.605661 7.243834 7.566951 6.082766 4.730091 3.562479 6.569122 5.165463 8.673557 8.939986 6.247252 9.651423 3.946955 8.021212 5.464151 2.201954 4.201265 1.104425 3.432766 2.152807 6.439449 4.681828 6.617791 7.085127 5.417463 4.557251 8.960334 8.896635 8.881003 7.309314 6.227695 10.379209 10.297487 8.564309 7.290406 8.828849 5.911960 5.916748 2.494118 2.539095 4.392073 3.913806 5.249367 7.446657 0.000000 7.191862 9.537066 2.939233 6.880149 7.214305 5.524298 4.399802 2.914757 6.454229 4.917690 8.190869 8.706629 5.709313 9.278734 3.300527 7.358239 4.702358 2.194176 2.947388 1.109646 3.025764 2.142436 5.595594 4.736632 6.772218 6.976841 4.859412 4.605795 8.549634 8.197293 8.865220 6.669261 5.995349 9.867033 10.047039 7.952801 6.471220 8.060475 4.841185 5.244278 3.094976 2.503315 3.251605 2.341896 3.947301 7.447713 1.773731 0.000000 6.281955 9.808029 2.619086 6.236526 7.348819 4.894146 4.579576 3.556609 7.155581 5.997799 7.136009 8.558494 3.962271 8.551245 2.148228 7.839218 2.714544 3.938312 4.376548 3.525654 1.098242 2.186539 5.289290 4.478240 7.196004 8.107264 6.354100 6.145180 6.971078 7.210360 8.611864 4.673054 3.922328 9.275429 9.037829 8.790363 7.222564 8.179468 3.367233 2.329164 4.084695 5.007736 5.375834 4.141849 4.679847 5.982545 4.310152 3.947798 0.000000 4.641542 0.989127 11.795313 4.402946 3.328316 5.799792 6.269885 7.780019 4.051591 5.531230 4.261411 2.021229 6.958974 2.852370 8.635732 3.750222 8.308944 8.507148 8.105717 10.035355 9.885823 10.602330 5.957275 6.424761 4.183681 3.848802 5.775995 6.183828 5.029618 4.780853 2.310914 6.985784 7.082361 2.846660 3.109870 3.389110 4.821009 3.860832 8.461571 9.152283 8.315430 8.291196 7.817740 9.208845 7.806155 5.360463 10.609394 10.416075 10.557320 0.000000 0.7112038 0.1591578 0.1464495 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 265 265 265 265 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 88956 LenC2= 16004 LenP2D= 51337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.85D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -964.674987901467 -964.863055893156 -0.188067991689 -965.113191496534 -0.250135603379 -962.883290921629 2.229900574906 -964.915140830469 -2.031849908840 -965.177216894827 -0.262076064358 -965.189967276772 -0.012750381946 -965.190581206700 -0.000613929927 -965.190780159983 -0.000198953283 -965.190782606478 -0.000002446495 -965.190881194273 -0.000098587795 -965.190882126155 -0.000000931882 -965.190882008359 0.000000117796 -965.190882185040 -0.000000176681 -965.190882190322 -0.000000005281 -965.190882190745 -0.000000000423 -965.190882190771 -0.000000000026 -965.190882190801 -0.000000000030 -965.190882191 18 9.612013008898e+02 -6.287403301200e+03 2.341962473401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.81146265e+00 2.27639841e-01 -2.55582647e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014800559 0.000162077 0.018242759 0.008806824 -0.019423242 -0.010080573 -0.076472601 0.016722843 0.025164008 0.003453910 -0.004574274 -0.014049197 0.000201623 0.007239075 0.009580674 0.003200530 0.003612970 0.000816835 -0.000405337 0.002211077 0.003570709 -0.003672582 -0.002303236 0.009158886 0.002801752 -0.006148830 0.003685946 -0.002875539 -0.007310529 0.001821717 -0.006301461 0.007830722 -0.008257097 -0.004775938 0.002677097 -0.004831012 0.005039738 0.004348365 0.002653078 0.005766983 0.005431594 0.002267295 0.017655882 0.000212972 -0.004691905 0.004176332 -0.004489816 -0.004809927 -0.002851310 0.011463606 -0.004179044 0.003822207 -0.004741625 0.000551457 0.000124299 -0.003066925 -0.005902220 -0.001527192 -0.011845266 0.000700193 -0.022226917 0.000318494 0.008942488 0.061305376 -0.014864234 -0.021100217 0.000748270 0.002355975 0.004913250 0.000416470 -0.001349442 -0.009534189 -0.000438155 0.000883805 -0.001256609 0.000688702 -0.001516709 -0.001581296 -0.000368989 -0.000148556 0.002184670 0.001030775 0.000389614 0.000054665 -0.002641241 0.000675025 0.000716755 0.000289406 -0.000756268 -0.002142480 -0.005106353 0.002502100 0.004296249 0.000421887 0.000834650 -0.002315253 -0.000358598 -0.002749272 -0.003323090 -0.000294756 -0.002795518 0.000147602 0.002166287 0.001986271 0.003659571 -0.000019723 -0.000461900 0.000939238 -0.003718780 0.000777768 -0.002209396 0.001883318 0.005308785 -0.003829497 0.002863258 -0.000732161 -0.000206912 -0.001834480 -0.003507318 -0.000198459 0.000061584 0.001879563 -0.000802384 -0.000482047 0.000777074 -0.001106689 0.001665852 -0.005603555 -0.000280576 -0.004701402 0.000914911 -0.002144864 0.002467114 0.003269579 -0.004305154 0.013153351 0.002150369 0.006743760 -0.000748083 0.003629588 -0.000549466 0.000833378 0.001426780 -0.001105000 0.000247419 0.005234453 -0.000701633 0.011329515 0.001161477 0.004682335 0.076472601 0.010165466 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -965.207714306975 -965.207739973768 -0.000025666794 -965.207739989721 -0.000000015953 -965.207740082777 -0.000000093056 -965.207740096048 -0.000000013270 -965.207740103866 -0.000000007819 -965.207740104186 -0.000000000320 -965.207740104187 -0.000000000001 -965.207740104201 -0.000000000014 -965.207740104 9 9.602437976872e+02 -6.241023743887e+03 2.319239400165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760223 -18.755482 -18.736730 -9.972551 -9.956821 -9.941223 -9.930689 -9.927516 -9.910984 -9.907674 -9.907497 -9.907347 -9.904685 -9.903029 -9.900554 -9.899080 -9.897389 -9.895072 -9.894329 -9.889625 -9.882002 -9.877168 -0.930117 -0.928318 -0.921425 -0.792183 -0.768319 -0.731890 -0.722201 -0.695324 -0.681371 -0.658998 -0.647271 -0.619360 -0.611120 -0.603162 -0.576719 -0.553753 -0.541906 -0.519998 -0.513228 -0.494169 -0.473632 -0.456996 -0.446777 -0.439728 -0.433127 -0.424110 -0.419782 -0.408866 -0.406325 -0.397043 -0.381825 -0.380105 -0.374226 -0.366722 -0.363069 -0.355378 -0.348615 -0.346821 -0.341822 -0.335813 -0.334333 -0.332198 -0.327777 -0.317400 -0.315197 -0.312236 -0.311011 -0.303074 -0.297397 -0.290254 -0.288553 -0.284214 -0.277946 -0.267832 -0.264198 -0.253842 -0.243411 -0.227099 -0.222254 -0.210778 -0.183943 -0.083719 0.019101 0.027215 0.037935 0.062269 0.070973 0.079505 0.081894 0.092783 0.095297 0.097549 0.103404 0.109607 0.112530 0.116395 0.121333 0.124257 0.127607 0.131497 0.134499 0.136260 0.137167 0.139208 0.146995 0.152925 0.158981 0.159826 0.164517 0.170919 0.174028 0.178922 0.181065 0.186529 0.189117 0.193400 0.198330 0.200875 0.210919 0.213318 0.217151 0.221634 0.225183 0.232015 0.233112 0.238712 0.245699 0.254278 0.256161 0.258433 0.263240 0.271031 0.278591 0.281845 0.287158 0.294233 0.297228 0.304549 0.309828 0.320972 0.327042 0.337944 0.338162 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6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13236 0.85940 0.94097 0.94179 1.32812 1.08669 1.01789 0.52129 0.31826 0.33131 1.13234 0.85944 0.94368 0.91907 1.01299 1.20351 1.22259 0.25355 0.46811 0.44368 1.13255 0.85914 0.97657 0.86727 1.05312 1.34364 0.96372 0.24782 0.45123 0.34214 1.17454 0.81365 0.73112 0.59982 0.90230 0.89882 0.68097 0.02039 0.05025 -0.09225 1.17436 0.81382 0.72245 0.52110 0.85938 0.85977 0.86197 -0.05957 -0.05845 -0.07539 1.17429 0.81389 0.71488 0.63315 0.86278 0.86277 0.90288 0.00749 0.03231 0.17347 1.17436 0.81393 0.71566 0.63526 0.83899 0.85888 0.90329 -0.01203 0.02966 0.11276 1.17437 0.81375 0.71405 0.63398 0.86630 0.85188 0.85190 0.01738 -0.07009 -0.08892 1.17427 0.81411 0.71847 0.67693 0.85470 0.89601 0.91564 0.09979 0.15770 0.19138 1.17427 0.81411 0.71759 0.67024 0.87107 0.87646 0.91512 0.11302 0.17173 0.22306 1.17429 0.81411 0.72041 0.65134 0.85016 0.89147 0.91802 0.09837 0.17944 0.31311 1.17447 0.81392 0.73664 0.60931 0.80046 0.79936 0.92941 0.06478 0.06475 0.22299 1.17428 0.81412 0.71895 0.65783 0.86456 0.89056 0.90618 0.09282 0.16096 0.21046 1.17431 0.81416 0.72185 0.63046 0.87359 0.86314 0.91543 0.16077 0.11189 0.17293 1.17453 0.81376 0.76118 0.40714 0.90936 0.89696 0.71740 -0.12238 -0.23447 0.13449 1.17421 0.81423 0.71976 0.73589 0.92864 0.93011 0.85983 0.22741 0.27295 0.15657 1.17424 0.81411 0.71903 0.70441 0.88218 0.89393 0.90688 0.15863 0.16884 0.21759 1.17428 0.81415 0.71988 0.66249 0.85685 0.90212 0.90293 0.05783 0.20257 0.20092 1.17424 0.81420 0.72081 0.73657 0.92590 0.91901 0.86209 0.25513 0.24556 0.15730 1.17424 0.81411 0.72193 0.66720 0.88001 0.88197 0.92510 0.11155 0.14980 0.23807 1.17438 0.81392 0.74525 0.63013 0.90548 0.92179 0.79679 0.13558 0.21475 0.25016 1.17465 0.81388 0.79270 0.35140 0.84269 0.92842 0.68652 0.04638 0.03062 0.15438 0.51712 0.25159 0.51196 0.26284 0.51178 0.26170 0.51344 0.27046 0.51797 0.27120 0.51762 0.25504 0.51520 0.27209 0.51453 0.25304 0.51657 0.23461 0.51604 0.25393 0.51429 0.28062 0.51085 0.26203 0.51595 0.27272 0.50744 0.22856 0.51540 0.26939 0.51423 0.26267 0.50959 0.26828 0.51394 0.25014 0.51339 0.26473 0.51577 0.26607 0.51178 0.25917 0.51169 0.25439 0.51317 0.26850 0.48975 0.18297 0.50866 0.24600 0.50797 0.26120 0.51133 0.23426 0.49042 0.16966 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.478066 -0.458969 -0.237196 0.220397 0.380562 -0.177913 -0.070745 0.235416 -0.498986 -0.546654 -0.610714 -0.216115 -0.490706 -0.438523 0.542040 -0.819588 -0.639857 -0.494019 -0.810809 -0.563973 -0.588228 0.178360 0.231287 0.225201 0.226525 0.216100 0.210824 0.227337 0.212709 0.232429 0.248812 0.230034 0.205095 0.227118 0.211324 0.263999 0.215214 0.223108 0.222127 0.235922 0.221880 0.218160 0.229043 0.233922 0.218326 0.327276 0.245344 0.230834 0.254406 0.339927 0.00000 2.01252265e+00 6.35655811e-01 -5.48643348e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1153 1.6157 -1.3945 5.5427 -166.0615 -126.4142 -133.4189 10.2435 13.8034 -0.4798 -24.0966 15.5507 8.5460 10.2435 13.8034 -0.4798 303.9251 24.6433 11.7962 -26.4347 -1.4827 -12.4678 -0.3109 6.8123 12.2408 -1.2943 -8842.9044 -1507.5247 -762.8218 127.4135 587.8262 -1.6349 17.3912 18.3420 1.1979 -1510.9646 -1416.7023 -365.5617 -58.0469 19.6589 11.0921 0 -965.2077401 4.402E-9 2.692E-5 -17.9152688,11.5615619,6.3537069,7.6157931,10.2624547,-0.3567251 C01 [X(C19H28O3)] 2.0125227 0.6356558 -0.5486433 @ -0.000040000 0.000031141 -0.000005934 -0.000028776 0.000030525 0.000004088 0.000031701 -0.000010205 -0.000002889 0.000107211 -0.000079734 -0.000031118 -0.000115307 -0.000018349 0.000004544 -0.000033021 -0.000007260 0.000059283 -0.000013354 -0.000024273 -0.000005781 0.000044847 0.000027090 -0.000039042 0.000056672 -0.000004110 -0.000003466 -0.000011151 0.000038282 0.000007070 0.000030659 0.000099539 -0.000008644 0.000041730 -0.000062037 -0.000033503 0.000032959 0.000006814 -0.000033743 -0.000054950 0.000068098 -0.000060450 -0.000027469 -0.000028001 0.000004720 0.000021218 0.000008463 -0.000002661 -0.000005335 0.000024385 -0.000021277 -0.000047965 -0.000018551 0.000004297 0.000006393 0.000002509 0.000058263 0.000042734 -0.000006492 0.000021092 0.000013300 0.000004702 0.000017124 -0.000031731 0.000035116 0.000028347 0.000002454 0.000008837 0.000006106 -0.000008890 -0.000005900 0.000005829 0.000000628 0.000000335 -0.000016852 -0.000010880 -0.000005335 -0.000006233 -0.000003483 0.000000503 -0.000007364 0.000005536 -0.000007449 -0.000008452 -0.000004280 -0.000040706 -0.000002031 0.000003948 -0.000017695 -0.000005385 0.000013934 -0.000016521 0.000022744 0.000008819 -0.000013083 0.000014512 -0.000009985 0.000021789 0.000009337 0.000000915 -0.000012752 -0.000001909 0.000004125 -0.000012040 -0.000005807 -0.000004363 -0.000007788 -0.000023655 0.000005716 -0.000004977 -0.000014818 0.000009113 -0.000013628 0.000005154 -0.000012374 -0.000001406 0.000017873 0.000003076 0.000000045 0.000005764 0.000000930 0.000001661 0.000005754 0.000007596 -0.000001425 0.000010026 -0.000006008 0.000003969 0.000001356 -0.000007966 -0.000001499 0.000003073 -0.000012466 -0.000008152 0.000000954 0.000019743 0.000017933 0.000013785 0.000000911 -0.000003369 0.000006677 -0.000015023 0.000002111 0.000009345 -0.000000244 -0.000001339 0.000013786 -0.000011847 0.000000229 -0.000019891 276.20149999999984 AuxInfo=1/0/N:19,16,17,13,20,10,14,18,9,11,21,15,22,7,6,12,8,5,4,3,2,1/CRV:11.3,12.3,13.3,20.1/rA:50OOO1CCCCCCCCCCCC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s7;s5;s7s9;s4;s2s5;s6;s11s12;s8;s5;s13s15;s8;s8;s18;s15;s3s20s21;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s1;s20;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000247288 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H28O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:19,16,17,13,20,10,14,18,9,11,21,15,22,7,6,12,8,5,4,3,2,1/CRV:11.3,12.3,13.3,20.1/rA:50OOO1CCCCCCCCCCCC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s7;s5;s7s9;s4;s2s5;s6;s11s12;s8;s5;s13s15;s8;s8;s18;s15;s3s20s21;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s1;s20;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8492.inp" -scrdir="/scratch/" chk=000247288-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000247288 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000031 0.017777 0.003074 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.384115e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1996.3327972582 276 640 276 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:19,16,17,13,20,10,14,18,9,11,21,15,22,7,6,12,8,5,4,3,2,1/CRV:11.3,12.3,13.3,20.1/rA:50OOO1CCCCCCCCCCCC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s7;s5;s7s9;s4;s2s5;s6;s11s12;s8;s5;s13s15;s8;s8;s18;s15;s3s20s21;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s1;s20;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.174362 0.000000 7.722067 11.024623 0.000000 1.502147 3.711884 7.817096 0.000000 2.422143 2.480453 8.598238 1.560831 0.000000 2.483132 5.003773 6.504084 1.548518 2.585649 0.000000 2.918071 5.456983 5.588497 2.542431 3.015216 1.564669 0.000000 4.396091 6.923276 4.304115 3.976423 4.486510 2.625504 1.586033 0.000000 2.792007 3.275678 7.951493 2.521513 1.544989 3.034485 2.606007 4.015784 0.000000 3.383325 4.683250 6.606986 2.954123 2.552808 2.603377 1.559070 2.615563 1.553517 0.000000 2.455905 3.731245 9.013909 1.551060 2.448302 2.669780 3.997680 5.287525 3.821211 4.425347 0.000000 2.743287 1.472504 9.910550 2.389278 1.554660 3.827636 4.407585 5.943253 2.630915 3.973776 2.505607 0.000000 3.036100 6.257951 6.030857 2.568570 3.963249 1.544767 2.551601 3.050400 4.447658 3.953406 3.186388 4.949441 0.000000 2.994065 2.542988 10.259008 2.457711 2.466839 3.898606 4.946614 6.394357 3.872498 4.936767 1.567245 1.566843 4.660206 0.000000 4.721513 7.828349 3.661060 4.417334 5.348561 2.967691 2.547668 1.539628 5.153343 3.950788 5.488302 6.676359 2.547064 6.820143 0.000000 3.840226 2.778713 9.107370 2.587451 1.553326 3.105164 3.665804 4.816027 2.546362 3.085670 3.023409 2.525986 4.525157 3.078653 5.751092 0.000000 4.431393 7.534989 4.903215 3.936918 5.134301 2.548748 2.986106 2.608752 5.380873 4.472260 4.632085 6.313875 1.547704 6.116369 1.517733 5.459637 0.000000 5.188059 7.692385 3.685715 5.086715 5.386940 3.961201 2.551485 1.561049 4.497324 3.057201 6.532429 6.791535 4.392775 7.480503 2.536999 5.856174 3.931528 0.000000 5.410480 7.166333 5.050570 4.601178 4.860037 3.226424 2.611875 1.564055 4.552684 3.127140 5.731598 6.400809 3.828972 6.813099 2.506770 4.677257 3.207853 2.555924 0.000000 6.550395 9.209589 2.451801 6.451633 6.868786 5.181642 3.945427 2.604523 6.035581 4.570861 7.821256 8.288986 5.300114 8.886183 2.926694 7.244526 4.435101 1.542286 3.215576 0.000000 5.775437 9.103687 2.401190 5.678522 6.630203 4.293726 3.724105 2.557385 6.297198 5.046253 6.745569 7.924910 3.680778 8.083631 1.372465 7.098471 2.504987 2.852048 3.457844 2.548178 0.000000 6.650123 9.809221 1.269983 6.641610 7.374502 5.303652 4.360099 3.035314 6.756160 5.386562 7.869544 8.723253 4.969816 9.094847 2.517003 7.843433 3.895333 2.540165 3.837243 1.527323 1.476634 0.000000 3.426628 5.083033 6.907079 2.155571 2.804958 1.109490 2.202394 2.882083 3.430443 2.912359 2.904321 4.119299 2.159224 4.106257 3.311050 2.718150 2.783111 4.341152 2.899959 5.470997 4.681625 5.680547 0.000000 2.522614 5.726931 5.417344 2.759451 3.403777 2.142702 1.111870 2.175992 2.857416 2.156642 4.223312 4.553887 2.707962 5.110106 2.770911 4.402862 3.278415 2.688786 3.534878 4.040985 3.701861 4.292642 3.074005 0.000000 2.404372 3.610125 7.933393 2.764601 2.171741 3.432501 2.911172 4.369037 1.105313 2.185458 4.064685 2.796213 4.618446 4.043550 5.364362 3.496381 5.639430 4.659651 5.208275 6.186748 6.386556 6.812374 4.096674 2.720997 0.000000 3.804243 3.092273 8.716399 3.493563 2.186407 4.035640 3.550863 4.801541 1.106804 2.191245 4.621354 2.966233 5.502597 4.393188 6.072676 2.751246 6.372628 5.122975 5.130024 6.638721 7.194778 7.526430 4.253465 3.864729 1.786769 0.000000 4.232658 4.846722 6.936487 3.464306 2.875533 2.967746 2.198850 2.824033 2.183552 1.106441 4.763101 4.365920 4.377319 5.271652 4.241768 2.809509 4.718270 3.387161 2.731381 4.763424 5.379865 5.692195 2.850661 3.079917 3.088432 2.462715 0.000000 4.039126 5.401666 6.318261 3.915395 3.494676 3.541024 2.187501 2.853929 2.170705 1.105740 5.429207 4.775044 4.723596 5.868703 4.259188 4.093570 5.078112 2.683090 3.497045 4.172987 5.128846 5.174093 3.932173 2.441571 2.458023 2.530204 1.769612 0.000000 2.608935 4.636561 9.017949 2.213179 3.409645 3.112165 4.466812 5.668539 4.633656 5.153536 1.106449 3.338729 3.098529 2.237135 5.590721 4.114432 4.586975 6.909338 6.271492 8.106309 6.736085 7.954806 3.518215 4.498154 4.685646 5.520100 5.605089 6.093142 0.000000 3.415497 4.162200 9.177376 2.199564 2.912224 2.828729 4.293339 5.377406 4.342118 4.739918 1.105661 3.195698 3.310973 2.222065 5.541905 2.910783 4.552088 6.759569 5.538516 7.967847 6.842050 8.014149 2.643366 4.747454 4.804471 5.064421 4.840519 5.815719 1.776095 0.000000 2.455778 2.121555 9.856919 2.742010 2.180462 4.193351 4.560795 6.145029 2.740119 4.161164 3.059890 1.107023 5.188477 2.205491 6.842477 3.471675 6.588405 6.817905 6.833113 8.323001 7.991674 8.726391 4.724813 4.442382 2.452657 3.123058 4.780216 4.781107 3.634258 3.962871 0.000000 3.441994 6.336110 6.943441 2.820387 4.272778 2.194427 3.521876 4.060794 5.074204 4.784408 2.852270 5.043827 1.107177 4.412337 3.491907 4.689084 2.180421 5.467161 4.607175 6.333452 4.563098 5.931176 2.494306 3.729305 5.288656 6.094934 5.110321 5.656099 2.568187 2.789456 5.386066 0.000000 2.685792 6.480050 5.914515 2.812235 4.265978 2.185492 2.812826 3.430671 4.590359 4.224503 3.496797 5.074805 1.109685 4.841799 2.843491 5.139197 2.172235 4.493048 4.535261 5.396031 3.724044 4.953371 3.083961 2.503956 4.491341 5.692660 4.877773 4.840485 3.192925 3.915308 5.077191 1.788393 0.000000 4.040479 2.561931 11.024352 3.260540 3.030257 4.542967 5.658709 7.027149 4.507550 5.542980 2.217431 2.186659 5.349367 1.105343 7.492455 3.108071 6.719755 8.183524 7.229073 9.575466 8.803258 9.831475 4.497237 5.976595 4.858822 4.858027 5.682541 6.522811 2.935757 2.367441 3.037671 4.985842 5.689961 0.000000 3.257787 3.131874 10.796455 3.175029 3.366249 4.650067 5.669783 7.146192 4.610144 5.744613 2.227568 2.222790 5.190390 1.104270 7.455841 4.159020 6.712424 8.173827 7.712981 9.568795 8.647257 9.684856 5.007535 5.648511 4.546826 5.143836 6.205028 6.599356 2.403966 3.009307 2.393153 4.883918 5.176378 1.785700 0.000000 4.591316 2.427495 9.879878 3.522598 2.171071 4.130075 4.461347 5.591409 2.809941 3.546046 3.923975 2.766025 5.591830 3.598146 6.670068 1.102471 6.498798 6.457693 5.375801 7.870229 7.990029 8.615279 3.768908 5.161053 3.767590 2.563172 3.172682 4.391419 5.025788 3.863536 3.681549 5.785340 6.153993 3.473062 4.618163 0.000000 4.237662 3.838783 8.392992 2.923719 2.219896 2.854668 3.241196 4.100183 2.782942 2.724446 3.590770 3.508828 4.282898 4.006234 5.104919 1.102387 4.931113 5.178542 3.712926 6.473790 6.437831 7.123513 2.222171 4.175078 3.826634 3.039491 2.145033 3.729868 4.605459 3.320822 4.352154 4.562887 5.029667 4.076686 5.085526 1.789001 0.000000 4.198550 2.995109 9.692844 2.834881 2.222200 3.431265 4.358606 5.455073 3.523258 4.058491 2.680963 2.755481 4.627539 2.739688 6.176826 1.103900 5.620873 6.654621 5.246504 7.980257 7.547926 8.439115 2.907942 5.081449 4.362849 3.793730 3.785619 5.112603 3.754289 2.269797 3.821361 4.526874 5.318593 2.469381 3.836107 1.774203 1.784360 0.000000 5.052342 7.633425 5.447133 4.248627 5.298718 2.825344 3.428889 2.936499 5.676615 4.730729 4.786297 6.535041 2.167527 6.273471 2.150948 5.301987 1.111260 4.379477 2.955113 4.823580 3.142169 4.426407 2.602502 4.003051 6.124215 6.579613 4.721728 5.431777 4.870963 4.449820 6.978415 2.461087 3.077077 6.710310 6.980508 6.332157 4.654029 5.357575 0.000000 5.078688 8.429099 4.852751 4.757204 6.077780 3.513318 3.977850 3.540710 6.363668 5.505683 5.279748 7.143697 2.198268 6.805428 2.161551 6.467944 1.105372 4.677971 4.180471 4.937130 2.592462 4.068073 3.801678 4.074727 6.519643 7.388825 5.808699 6.053595 5.021651 5.216531 7.354609 2.535932 2.493658 7.430794 7.284223 7.528114 5.991239 6.547792 1.776748 0.000000 4.757895 7.584972 3.828568 4.978714 5.344959 4.068770 2.620593 2.180539 4.363284 3.159029 6.461245 6.603694 4.419755 7.334405 2.893991 6.091198 4.201909 1.108876 3.496310 2.167473 3.102284 2.826771 4.696189 2.289473 4.258105 5.052427 3.802923 2.657677 6.746329 6.861556 6.453901 5.526046 4.250103 8.147822 7.906890 6.688260 5.587378 6.908890 4.870670 4.851625 0.000000 5.533970 7.458620 4.555746 5.344387 5.321590 4.367060 2.886443 2.192997 4.253281 2.797914 6.828989 6.743287 5.102212 7.609480 3.484953 5.665542 4.776015 1.105380 2.703017 2.172744 3.912531 3.487701 4.619027 3.185727 4.527000 4.657833 2.945906 2.194548 7.352427 7.037669 6.806487 6.142653 5.283021 8.245028 8.366079 6.098443 4.963067 6.568824 5.080440 5.624378 1.778925 0.000000 5.673698 6.860982 5.731042 4.839545 4.739164 3.693967 2.903534 2.213186 4.246955 2.825415 6.032520 6.290295 4.612555 6.906926 3.481644 4.423647 4.220754 2.775777 1.104305 3.582681 4.390866 4.537392 3.318277 3.866584 5.008847 4.604284 2.154092 3.078228 6.718004 5.862173 6.747168 5.385353 5.283312 7.263405 7.859326 4.922588 3.421894 5.134504 3.974262 5.234797 3.718234 2.460618 0.000000 6.387719 8.266572 4.551946 5.631080 5.961473 4.186662 3.572244 2.211086 5.622938 4.152526 6.713538 7.498466 4.519571 7.863072 2.720390 5.741168 3.555204 2.834016 1.104702 2.922104 3.286547 3.464707 3.855886 4.367508 6.234734 6.174822 3.755355 4.366307 7.179544 6.468235 7.917586 5.270195 5.199780 8.266696 8.749551 6.421608 4.742767 6.260692 3.222770 4.343277 3.880364 3.056625 1.783550 0.000000 5.303973 6.858490 5.807508 4.263295 4.606871 2.896742 2.857285 2.228562 4.657296 3.457060 5.155780 6.097786 3.467870 6.303610 2.805725 4.216705 2.946331 3.534542 1.104457 4.220709 3.929815 4.610494 2.252302 3.872517 5.405278 5.268840 2.971235 4.102904 5.708521 4.786824 6.666221 4.025744 4.374640 6.609718 7.238979 5.011079 3.238898 4.585881 2.387200 3.942102 4.360705 3.730967 1.785159 1.780392 0.000000 0.990361 4.962802 7.637955 2.036645 3.279883 2.754679 3.384781 4.683201 3.753602 4.164696 2.577068 3.495211 2.769065 3.354436 4.683639 4.579621 4.205487 5.537953 5.773233 6.768711 5.640472 6.642550 3.735938 2.884967 3.353575 4.786167 4.997042 4.802848 2.300487 3.520472 3.206677 3.036586 2.186183 4.402722 3.423877 5.416722 4.927632 4.777450 4.921024 4.660626 5.071455 6.046807 6.197620 6.669831 5.614222 0.000000 7.197373 9.817754 2.605661 7.243835 7.566950 6.082766 4.730091 3.562480 6.569122 5.165464 8.673557 8.939986 6.247253 9.651422 3.946955 8.021212 5.464152 2.201954 4.201265 1.104425 3.432766 2.152808 6.439449 4.681829 6.617791 7.085127 5.417463 4.557251 8.960335 8.896635 8.881003 7.309314 6.227695 10.379209 10.297487 8.564309 7.290406 8.828849 5.911961 5.916749 2.494119 2.539095 4.392073 3.913807 5.249367 7.446658 0.000000 7.191861 9.537066 2.939233 6.880149 7.214305 5.524298 4.399802 2.914757 6.454230 4.917690 8.190870 8.706629 5.709314 9.278734 3.300527 7.358239 4.702358 2.194177 2.947388 1.109647 3.025765 2.142436 5.595594 4.736632 6.772218 6.976841 4.859412 4.605796 8.549634 8.197293 8.865220 6.669262 5.995349 9.867033 10.047039 7.952801 6.471221 8.060476 4.841185 5.244278 3.094976 2.503315 3.251605 2.341896 3.947300 7.447714 1.773731 0.000000 6.281954 9.808028 2.619086 6.236525 7.348819 4.894146 4.579576 3.556608 7.155581 5.997799 7.136009 8.558493 3.962271 8.551245 2.148228 7.839218 2.714544 3.938312 4.376548 3.525654 1.098241 2.186539 5.289289 4.478240 7.196003 8.107265 6.354099 6.145180 6.971077 7.210360 8.611864 4.673055 3.922328 9.275428 9.037829 8.790363 7.222564 8.179468 3.367233 2.329164 4.084695 5.007736 5.375834 4.141849 4.679847 5.982545 4.310152 3.947798 0.000000 4.641543 0.989128 11.795313 4.402946 3.328317 5.799792 6.269885 7.780019 4.051591 5.531230 4.261411 2.021229 6.958974 2.852370 8.635733 3.750222 8.308944 8.507148 8.105717 10.035356 9.885824 10.602330 5.957276 6.424761 4.183682 3.848802 5.775995 6.183828 5.029619 4.780854 2.310914 6.985784 7.082362 2.846661 3.109869 3.389110 4.821009 3.860832 8.461571 9.152283 8.315429 8.291196 7.817740 9.208846 7.806156 5.360463 10.609394 10.416076 10.557320 0.000000 C19H28O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:19,16,17,13,20,10,14,18,9,11,21,15,22,7,6,12,8,5,4,3,2,1/CRV:11.3,12.3,13.3,20.1/rA:50OOO1CCCCCCCCCCCC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s7;s5;s7s9;s4;s2s5;s6;s11s12;s8;s5;s13s15;s8;s8;s18;s15;s3s20s21;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s1;s20;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7112038 0.1591578 0.1464495 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 88956 LenC2= 16004 LenP2D= 51337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.85D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 268 268 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -964.712613256052 -964.888853294353 -0.176240038302 -965.066524856262 -0.177671561909 -961.638336885287 3.428187970975 -964.840447007214 -3.202110121927 -965.194246367350 -0.353799360137 -965.206560352438 -0.012313985087 -965.207571607898 -0.001011255461 -965.207598155710 -0.000026547812 -965.207602166383 -0.000004010673 -965.207733940399 -0.000131774016 -965.207734589483 -0.000000649085 -965.207734124433 0.000000465051 -965.207734982624 -0.000000858191 -965.207735037671 -0.000000055047 -965.207735039625 -0.000000001954 -965.207735039828 -0.000000000203 -965.207735039863 -0.000000000035 -965.207735040 18 9.602438435273e+02 -6.241023743669e+03 2.319239367844e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510433. IVT= 250954 IEndB= 250954 NGot= 939524096 MDV= 208640492 LenX= 208640492 LenY= 208563875 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523316 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741273995. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 3.81D+02 1.23D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.80D+02 3.54D+00. 150 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 3.02D-01 4.65D-02. 150 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 1.05D-04 5.54D-04. 72 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 8.58D-09 5.82D-06. 4 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 6.14D-13 9.84D-08. 1 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 8.11D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.86D-15 Solved reduced A of dimension 677 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.268 -1.011 188.791 -12.080 0.193 159.955 429.331 2.944 317.247 -46.380 -3.032 308.632 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6933.800S 2018-01-28T13:43:32.000+01:00 -18.76022 -18.75548 -18.73673 -9.97255 -9.95682 -9.94122 -9.93069 -9.92752 -9.91098 -9.90767 -9.90750 -9.90735 -9.90469 -9.90303 -9.90055 -9.89908 -9.89739 -9.89507 -9.89433 -9.88963 -9.88200 -9.87717 -0.93012 -0.92832 -0.92142 -0.79218 -0.76832 -0.73189 -0.72220 -0.69532 -0.68137 -0.65900 -0.64727 -0.61936 -0.61112 -0.60316 -0.57672 -0.55375 -0.54191 -0.52000 -0.51323 -0.49417 -0.47363 -0.45700 -0.44678 -0.43973 -0.43313 -0.42411 -0.41978 -0.40887 -0.40633 -0.39704 -0.38182 -0.38011 -0.37423 -0.36672 -0.36307 -0.35538 -0.34862 -0.34682 -0.34182 -0.33581 -0.33433 -0.33220 -0.32778 -0.31740 -0.31520 -0.31224 -0.31101 -0.30307 -0.29740 -0.29025 -0.28855 -0.28421 -0.27795 -0.26783 -0.26420 -0.25384 -0.24341 -0.22710 -0.22225 -0.21078 -0.18394 -0.08372 0.01910 0.02722 0.03793 0.06227 0.07097 0.07951 0.08189 0.09278 0.09530 0.09755 0.10340 0.10961 0.11253 0.11640 0.12133 0.12426 0.12761 0.13150 0.13450 0.13626 0.13717 0.13921 0.14700 0.15293 0.15898 0.15983 0.16452 0.17092 0.17403 0.17892 0.18107 0.18653 0.18912 0.19340 0.19833 0.20088 0.21092 0.21332 0.21715 0.22163 0.22518 0.23202 0.23311 0.23871 0.24570 0.25428 0.25616 0.25843 0.26324 0.27103 0.27859 0.28185 0.28716 0.29424 0.29723 0.30455 0.30983 0.32097 0.32704 0.33794 0.33816 0.34625 0.35077 0.35632 0.36347 0.36903 0.37210 0.38101 0.39283 0.39515 0.39782 0.39994 0.41539 0.42117 0.42367 0.43385 0.43907 0.44280 0.44866 0.45480 0.46042 0.46941 0.47199 0.48531 0.49920 0.50712 0.51884 0.52115 0.52716 0.53009 0.54995 0.55851 0.56226 0.56905 0.57505 0.58455 0.58685 0.59417 0.61393 0.62594 0.64226 0.65310 0.66170 0.66909 0.67112 0.68900 0.72544 0.73514 0.74750 0.78620 0.79265 0.81026 0.81998 0.83275 0.84447 0.86755 0.87429 0.88454 0.88829 0.90813 0.91322 0.92092 0.94530 0.94648 0.95308 0.95926 0.97224 0.97939 1.00343 1.00980 1.01106 1.01738 1.03880 1.05373 1.06587 1.07346 1.09119 1.09759 1.11311 1.12639 1.13029 1.13872 1.14412 1.15221 1.16857 1.16993 1.18245 1.18694 1.20883 1.21736 1.23379 1.24817 1.25745 1.27126 1.29369 1.31040 1.32726 1.33468 1.34603 1.37643 1.40743 1.41789 1.45110 1.48087 1.54920 1.58260 1.65377 1.71476 1.75104 1.85299 22.37986 22.47882 22.53738 22.59644 22.60068 22.61107 22.62172 22.63354 22.64107 22.65046 22.67603 22.68072 22.68878 22.70248 22.71526 22.74165 22.76325 22.76745 22.79393 41.54236 41.57088 41.59425 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.478075 -0.458969 -0.237196 0.220368 0.380603 -0.177778 -0.070843 0.235484 -0.498932 -0.546681 -0.610736 -0.216116 -0.490715 -0.438520 0.542021 -0.819603 -0.639830 -0.494032 -0.810803 -0.563980 -0.588232 0.178360 0.231236 0.225208 0.226510 0.216091 0.210829 0.227340 0.212710 0.232434 0.248813 0.230029 0.205090 0.227119 0.211326 0.263998 0.215209 0.223108 0.222118 0.235919 0.221879 0.218161 0.229033 0.233923 0.218322 0.327279 0.245346 0.230840 0.254410 0.339926 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C C C C C C C C C C C C C -0.150796 -0.119043 -0.237196 0.220368 0.380603 0.053457 0.154366 0.235484 -0.056331 -0.108511 -0.165592 0.032697 -0.055596 -0.000076 0.542021 -0.117287 -0.181794 -0.053993 -0.129526 -0.087794 -0.333822 0.178360 0.00000 -2.01405375e+00 6.29097161e-01 5.50698306e-01 2.70268312e+02 -1.01057029e+00 1.88790925e+02 -1.20797933e+01 1.93430273e-01 1.59955087e+02 -14.4606 -0.0007 -0.0004 0.0004 7.4850 12.6993 34.9474 52.5453 83.5124 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.8671 52.5424 83.4953 117.7678 127.8181 134.9490 169.3430 183.2639 191.5668 210.4210 224.3971 225.5721 247.5044 251.8371 255.4261 276.4714 277.7557 292.7295 305.6380 317.0484 326.8601 361.3439 367.1927 372.9084 403.4218 410.3976 442.9214 450.1570 464.8947 478.7849 496.4182 518.4098 527.8607 552.1529 566.4795 601.1325 638.3236 664.1654 679.7604 713.2290 755.8813 768.0912 780.2952 805.9905 833.1685 837.8642 859.6444 867.3312 885.4001 909.3695 914.1015 932.0362 940.6807 958.2048 959.5354 970.9542 984.4013 994.3005 1007.7875 1015.9136 1027.4166 1033.5800 1045.8792 1048.8491 1073.1531 1076.0235 1094.8931 1114.9998 1123.1332 1127.4904 1131.0285 1139.4723 1158.2753 1170.7845 1186.4029 1189.7391 1191.6631 1206.3213 1211.7977 1224.1853 1231.4414 1248.8613 1251.3557 1270.6813 1277.5249 1278.8561 1279.8382 1295.4347 1299.1997 1310.7196 1317.4070 1323.5186 1333.3148 1340.8566 1345.7499 1347.1659 1350.7792 1352.6273 1359.3433 1380.3813 1383.9030 1395.4776 1443.2534 1455.9241 1458.3760 1465.5848 1466.0523 1466.2121 1472.7561 1476.5415 1483.0822 1484.0609 1488.6332 1493.9735 1584.0288 1623.6046 2953.9604 2959.5859 2960.4996 2975.1871 2978.5020 2980.5546 2985.2425 2991.3914 2993.1981 2999.5019 3004.4429 3007.4152 3014.2579 3029.6569 3038.8100 3040.3550 3043.2628 3047.2357 3061.0831 3062.7431 3075.9596 3076.7900 3081.2526 3092.2247 3104.9516 3116.3789 3565.5186 3579.1735 6.1241 3.6410 3.8506 2.2046 4.2248 2.3664 2.5126 2.3506 1.6873 2.3157 2.4401 1.8108 1.6039 2.1510 2.1800 2.0755 1.6042 2.1061 2.4156 2.6712 3.2969 2.3949 2.6694 3.0664 3.0811 3.5657 3.6629 3.5327 3.2354 2.6922 3.4252 3.0661 2.6718 2.8246 4.1184 2.5295 3.3327 4.4524 3.3984 3.1726 2.2194 2.3481 2.2851 2.2700 1.7348 2.4771 2.2609 2.4083 1.4623 1.7994 1.9265 1.7279 2.0032 2.3919 2.1097 2.2705 2.4015 2.1892 1.9127 2.5370 1.9096 2.4275 2.0610 1.9754 2.6919 2.2239 1.7167 2.2441 2.0298 1.5293 1.9198 2.5544 1.7429 1.3858 1.6856 1.7835 1.6213 1.3967 1.4296 1.8656 1.5189 1.4333 1.4833 1.5139 1.6590 1.9292 1.4553 1.5715 1.4093 1.4141 1.3986 1.4821 1.7258 1.5534 1.3876 1.6696 1.4234 1.4296 1.4693 1.3734 1.2046 1.2782 1.0786 1.0866 1.0685 1.0821 1.0823 1.0887 1.0784 1.0919 1.0577 1.0599 1.0669 1.0670 10.0024 7.7149 1.0664 1.0789 1.0623 1.0665 1.0670 1.0730 1.0384 1.0592 1.0592 1.0552 1.0434 1.0824 1.0638 1.0979 1.0968 1.1002 1.1026 1.0983 1.0955 1.1017 1.0993 1.1039 1.0990 1.0973 1.0989 1.0912 1.0658 1.0664 0.0044 0.0059 0.0158 0.0180 0.0407 0.0254 0.0425 0.0465 0.0365 0.0604 0.0724 0.0543 0.0579 0.0804 0.0838 0.0935 0.0729 0.1063 0.1330 0.1582 0.2075 0.1842 0.2121 0.2512 0.2954 0.3538 0.4234 0.4218 0.4120 0.3636 0.4973 0.4855 0.4386 0.5074 0.7787 0.5385 0.8001 1.1572 0.9252 0.9509 0.7471 0.8162 0.8197 0.8688 0.7095 1.0246 0.9844 1.0674 0.6754 0.8767 0.9484 0.8844 1.0444 1.2939 1.1445 1.2611 1.3711 1.2752 1.1445 1.5427 1.1876 1.5279 1.3283 1.2803 1.8265 1.5171 1.2125 1.6438 1.5086 1.1454 1.4469 1.9541 1.3776 1.1192 1.3979 1.4874 1.3565 1.1975 1.2368 1.6473 1.3571 1.3171 1.3685 1.4402 1.5953 1.8590 1.4045 1.5538 1.4015 1.4314 1.4302 1.5296 1.8076 1.6455 1.4806 1.7853 1.5302 1.5411 1.5996 1.5419 1.3592 1.4666 1.3237 1.3571 1.3390 1.3694 1.3706 1.3789 1.3781 1.4026 1.3707 1.3754 1.3930 1.4032 14.7871 11.9823 5.4826 5.5678 5.4858 5.5622 5.5772 5.6160 5.4522 5.5845 5.5914 5.5937 5.5491 5.7679 5.6946 5.9377 5.9676 5.9919 6.0163 6.0086 6.0480 6.0890 6.1280 6.1571 6.1474 6.1821 6.2417 6.2438 7.9828 8.0489 2.2177 2.0819 0.7137 0.4610 1.6083 0.7700 2.4998 0.9989 5.9378 0.2830 9.5615 8.9197 69.4828 33.7669 31.5017 19.6290 94.0168 7.1636 32.5096 7.0870 5.9009 5.2871 8.3466 0.5449 0.8763 4.3216 4.7054 0.6924 3.9381 1.3858 7.1795 1.5117 0.2924 3.3781 6.0741 8.1113 2.8014 9.8060 0.5805 1.8356 1.8941 3.1980 4.4766 0.6018 12.2947 1.6177 13.1408 31.0448 18.2172 5.9579 11.5309 8.6529 20.0369 15.4915 7.5431 3.1602 90.8280 4.9415 13.0250 4.9387 3.7542 24.3626 4.7288 15.4505 10.7875 4.6171 3.8108 2.3933 3.5512 10.7505 23.0078 4.0442 4.6857 17.3914 12.2356 0.8270 21.6832 3.5013 9.9334 5.0819 30.7926 9.4515 6.1094 1.5334 19.6845 29.2511 20.9338 4.5195 9.3870 2.7625 6.1626 9.3397 5.7027 8.1817 2.5833 7.3388 1.0565 1.4659 10.0975 4.1144 14.7976 23.0494 18.3102 18.2028 3.6684 3.3107 11.8849 8.2602 10.3373 5.3013 6.3564 1.7414 16.8240 6.8753 163.4786 195.1145 13.7947 5.1071 29.6845 8.8304 20.3564 27.0002 24.3762 19.9745 29.6735 40.2015 30.3125 25.9285 33.0542 48.2907 22.7490 35.3524 13.0346 37.5343 21.2847 32.8074 43.9295 49.4936 26.2471 29.1478 21.9574 11.4365 2.2743 4.7610 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.11 0.03 -0.03 0.00 -0.03 0.16 0.14 -0.06 0.35 -0.03 0.01 -0.02 0.00 0.00 0.01 0.00 0.02 -0.10 -0.01 0.02 -0.12 -0.02 0.02 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