Gaussian 09 GINC-KIMIK2022 CBGUSER 000183150 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 292.2008999999998 0 1 AuxInfo=1/0/N:19,16,13,15,12,21,9,11,17,22,10,14,20,18,8,6,23,7,5,2,1,3,4/CRV:10.3,17.3,20.1,23.1/rA:51OO1OO1CCCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s9;s5;s5;s6;s10s11;s8s12;s10s13;s7;s8;s7;s1s17;s18s20;s2s14;s3s4s18;s6;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s21;s21;s22;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21439.inp" -scrdir="/scratch/" chk=000183150.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 000183150 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 16 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 20 50 22 23 51 23 6 9 11 12 7 13 24 8 17 19 15 18 25 10 26 27 14 16 28 14 29 30 15 31 32 16 33 34 22 35 36 37 38 39 20 40 41 21 23 42 43 44 45 21 46 47 48 49 1.4462 0.9727 1.2114 1.3825 0.9931 1.2083 1.5626 1.5608 1.555 1.5383 1.5681 1.5444 1.1209 1.5627 1.5529 1.531 1.5354 1.5481 1.1248 1.5433 1.1004 1.0981 1.5588 1.5414 1.107 1.5462 1.1071 1.1011 1.5305 1.1077 1.1066 1.5381 1.1059 1.1122 1.5151 1.1168 1.1085 1.1068 1.105 1.1075 1.5345 1.1051 1.1068 1.5336 1.5123 1.1263 1.0983 1.0969 1.1002 1.5344 1.1144 1.1088 1.1099 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 20 23 6 6 6 9 9 11 5 5 5 7 7 13 6 6 6 8 8 17 7 7 7 15 15 18 5 5 5 10 10 26 9 9 9 14 14 16 5 5 5 14 14 29 5 5 5 15 15 31 6 6 6 16 16 33 10 10 10 11 11 22 8 8 8 12 12 36 10 10 10 13 13 38 7 7 7 20 20 40 8 8 8 21 21 23 7 7 7 43 43 44 1 1 1 17 17 21 18 18 18 20 20 47 2 2 14 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 21 21 21 22 22 22 23 23 23 50 51 9 11 12 11 12 12 7 13 24 13 24 24 8 17 19 17 19 19 15 18 25 18 25 25 10 26 27 26 27 27 14 16 28 16 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 11 22 35 22 35 35 12 36 37 36 37 37 13 38 39 38 39 39 20 40 41 40 41 41 21 23 42 23 42 42 43 44 45 44 45 45 17 21 46 21 46 46 20 47 48 47 48 48 14 49 49 4 18 18 110.7399 112.692 106.3111 113.4288 111.6739 102.1294 110.6891 112.03 114.5689 110.6023 105.8414 111.9505 106.1754 107.1393 106.525 108.7886 111.8433 107.5647 113.0906 108.8615 110.8694 114.8591 106.3195 112.0397 107.5329 104.5939 101.016 111.6173 113.1016 111.7396 112.9232 106.5603 102.2271 108.1186 112.353 112.8102 111.0053 110.1094 106.4338 112.0591 111.116 111.0227 110.5958 105.6932 112.2963 109.5639 110.0786 109.642 109.7637 105.2564 113.3784 109.6523 109.2145 109.1308 109.4779 105.7012 105.1805 112.4212 108.8105 113.9509 109.1805 107.1983 109.5927 110.5304 110.6192 110.5206 110.3283 105.1851 112.3917 110.7155 108.783 109.5674 109.6733 105.4712 111.9269 109.8826 110.6176 109.7256 108.9875 105.4961 110.8732 113.304 107.1515 110.2966 108.3434 106.6167 111.8523 112.9038 111.4008 107.5567 106.393 106.3453 108.9051 103.1542 108.574 112.9481 111.7402 111.0698 111.7593 111.276 110.1751 109.2313 109.0493 105.1178 123.8048 121.1258 115.0656 118.6536 109.6567 131.6486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 50 50 50 51 51 9 9 9 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 9 9 9 12 12 12 6 6 6 9 9 9 11 11 11 5 5 5 13 13 13 24 24 24 5 5 5 7 7 7 24 24 24 6 6 6 17 17 17 19 19 19 6 6 6 8 8 8 19 19 19 6 6 6 8 8 8 17 17 17 7 7 7 18 18 18 25 25 25 7 7 7 15 15 15 25 25 25 5 5 5 26 26 26 27 27 27 9 9 9 16 16 16 28 28 28 9 9 9 14 14 14 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 10 10 11 11 35 35 7 7 7 40 40 40 41 41 41 8 8 8 23 23 23 42 42 42 8 8 21 21 42 42 1 1 1 17 17 17 46 46 46 1 1 1 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 23 23 6 6 6 6 6 6 6 6 6 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 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 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 21 21 21 21 21 21 21 21 21 17 21 46 4 18 7 13 24 7 13 24 7 13 24 10 26 27 10 26 27 10 26 27 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 8 17 19 8 17 19 8 17 19 16 33 34 16 33 34 16 33 34 15 18 25 15 18 25 15 18 25 20 40 41 20 40 41 20 40 41 43 44 45 43 44 45 43 44 45 12 36 37 12 36 37 12 36 37 21 23 42 21 23 42 21 23 42 14 16 28 14 16 28 14 16 28 11 22 35 11 22 35 11 22 35 13 38 39 13 38 39 13 38 39 10 22 35 10 22 35 10 22 35 8 36 37 8 36 37 8 36 37 10 38 39 10 38 39 10 38 39 2 49 2 49 2 49 1 21 46 1 21 46 1 21 46 20 47 48 20 47 48 20 47 48 3 4 3 4 3 4 18 47 48 18 47 48 18 47 48 68.8673 -170.9161 -53.0108 1.3058 179.2426 -170.1242 62.2167 -53.5004 78.443 -49.2161 -164.9332 -49.2993 -176.9585 67.3245 -74.6398 166.4764 46.3205 44.4798 -74.404 165.4401 163.9037 45.02 -75.136 88.364 -33.1753 -151.1675 -25.6028 -147.1421 94.8656 -144.0788 94.3819 -23.6103 49.8102 -72.2823 172.4258 168.0484 45.9559 -69.336 -78.679 159.2285 43.9366 53.4829 169.1688 -70.5489 -179.5468 -63.8609 56.4214 -62.949 52.737 173.0193 -45.4396 -167.6816 76.9286 -174.5204 63.2375 -52.1522 69.4651 -52.777 -168.1667 -60.5473 171.1917 56.0404 -177.0536 54.6854 -60.4659 62.7094 -65.5516 179.2971 -170.0578 67.7693 -48.3099 -55.0447 -177.2176 66.7032 67.833 -54.34 -170.4191 69.8358 -168.6807 -49.0954 -50.4306 71.0529 -169.3618 -169.9245 -48.441 71.1443 64.1378 -57.9096 -173.9976 -166.0915 71.8611 -44.2269 -51.6998 -173.7472 70.1648 -53.5159 71.1284 -171.5618 178.8125 -56.5433 60.7665 62.6292 -172.7265 -55.4167 -46.4708 72.7569 -165.528 72.3246 -168.4477 -46.7326 -167.557 -48.3293 73.3857 30.6141 155.154 -86.2616 -85.2564 39.2835 157.8679 150.6171 -84.843 33.7415 -58.4475 178.6595 63.2013 53.8464 -69.0466 175.4952 178.464 55.571 -59.8871 -2.8595 -126.43 113.7635 119.3379 -4.2326 -124.0391 -123.6626 112.7669 -7.0397 -57.5087 64.5446 -179.5474 64.5394 -173.4073 -57.4993 179.698 -58.2488 57.6593 43.4666 167.0028 -77.6734 165.9981 -70.4657 44.8581 -78.7553 44.7809 160.1047 -125.6854 55.0184 -6.1314 174.5724 114.787 -64.5091 171.0488 57.0807 -69.0148 -66.6885 179.3434 53.2479 48.3693 -65.5988 168.3057 50.8345 173.2476 -70.5684 -75.4971 46.916 163.0999 168.1533 -69.4336 46.7503 81.6607 -100.7625 -153.3834 24.1934 -35.9613 141.6155 -171.3793 65.0454 -49.3276 -53.9742 -177.5494 68.0776 72.4795 -51.0958 -165.4688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 17261 LenP2D= 55522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.60D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00346 0.00370 0.00451 0.00466 0.00515 0.00553 0.00594 0.00935 0.01000 0.01033 0.01226 0.01524 0.01858 0.01922 0.02002 0.02259 0.02395 0.02594 0.02823 0.03505 0.03518 0.03610 0.03858 0.03927 0.04075 0.04125 0.04272 0.04361 0.04385 0.04533 0.04563 0.04663 0.04730 0.04740 0.04776 0.04791 0.04908 0.04970 0.05041 0.05129 0.05254 0.05344 0.05419 0.05430 0.05475 0.05580 0.05635 0.05691 0.05786 0.05910 0.06417 0.06508 0.06673 0.06820 0.07199 0.07398 0.07509 0.07774 0.07921 0.08091 0.08211 0.08298 0.08352 0.08422 0.08551 0.08572 0.08606 0.09202 0.09502 0.09851 0.10947 0.11408 0.11937 0.12535 0.13763 0.14132 0.14945 0.15352 0.15563 0.15876 0.16012 0.16063 0.16129 0.16293 0.16718 0.17413 0.17651 0.19160 0.20966 0.21816 0.22151 0.22180 0.23348 0.24305 0.24641 0.25092 0.25274 0.25883 0.26329 0.26601 0.26738 0.27261 0.27543 0.27838 0.28116 0.28261 0.28362 0.28758 0.28858 0.29404 0.29698 0.30035 0.30950 0.31104 0.31223 0.31395 0.31598 0.31891 0.32201 0.32590 0.32643 0.32744 0.32845 0.32872 0.32912 0.32924 0.32939 0.32976 0.33037 0.33098 0.33145 0.33154 0.33286 0.33480 0.33557 0.33660 0.33851 0.33953 0.34664 0.35121 0.39244 0.47575 0.48952 0.52464 0.87023 0.99892 RFO step: Lambda=-1.05422831D-07. 1 2 0.00057415 0.00000016 0.00000012 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 2.80010 1.87256 2.37357 2.65836 1.88321 2.36752 2.97964 2.95146 2.97243 2.92625 3.00114 2.93719 2.10831 2.97101 2.95789 2.93836 2.91923 2.97310 2.10759 2.91693 2.09570 2.09081 2.98673 2.93069 2.09041 2.94916 2.07972 2.09008 2.91374 2.10023 2.09512 2.93436 2.08989 2.08784 2.86266 2.10178 2.08922 2.09169 2.09489 2.09555 2.91745 2.09526 2.09811 2.92745 2.87825 2.09360 2.08394 2.08197 2.08626 2.89857 2.09266 2.08663 2.09300 2.12181 1.89386 1.89570 1.86945 1.96519 1.93861 1.76794 1.92082 1.99045 2.02332 1.92020 1.83008 1.98398 1.82100 1.86893 1.85454 1.88412 1.97874 1.88029 1.96116 1.90103 1.95511 2.01277 1.83324 1.99670 1.85185 1.78965 1.79119 1.92124 1.96158 1.93787 1.96649 1.88516 1.74758 1.89649 1.97354 1.97968 1.94188 1.91977 1.85599 1.98152 1.91692 1.91560 1.92521 1.86914 1.99382 1.89111 1.90554 1.88449 1.92665 1.85683 1.97749 1.92203 1.91241 1.89655 1.89453 1.85672 1.83647 1.96556 1.84887 2.03505 1.92754 1.84324 1.91205 1.93796 1.91610 1.93291 1.91681 1.84713 1.96726 1.93269 1.87857 1.90481 1.91883 1.85844 1.99663 1.91373 1.91172 1.89703 1.87065 1.86958 1.92530 2.02019 1.83811 1.94698 1.89828 1.82550 1.96576 1.94491 1.93919 1.86922 1.87319 1.86662 1.92489 1.83386 1.90880 1.95425 1.92969 1.90977 1.96859 1.93861 1.89583 1.90417 1.87824 1.87510 2.19824 2.09542 1.98949 2.10466 1.94624 2.23128 1.13494 -3.03921 -0.99078 0.03152 3.12842 -2.92028 1.08147 -0.92286 1.43441 -0.84702 -2.85135 -0.82224 -3.10368 1.17518 -1.27820 2.94096 0.83888 0.78356 -1.28046 2.90064 2.89563 0.83161 -1.27048 1.58973 -0.51842 -2.61036 -0.40146 -2.50962 1.68163 -2.46385 1.71118 -0.38076 0.82886 -1.27235 2.99540 2.89616 0.79495 -1.22049 -1.41431 2.76767 0.75223 0.91116 2.92421 -1.25141 -3.12125 -1.10820 0.99937 -1.09142 0.92163 3.02919 -0.81064 -2.93877 1.30787 -3.11276 1.04230 -0.99425 1.16887 -0.95925 -2.99580 -1.03893 2.91968 0.96360 -3.05458 0.90404 -1.05204 1.13455 -1.19002 3.13708 -2.90975 1.23741 -0.80948 -0.91369 -3.04972 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0.00017 0.00018 0.00039 0.00024 0.00026 0.00054 0.00039 0.00040 -0.00029 -0.00012 -0.00020 -0.00027 -0.00011 -0.00019 -0.00023 -0.00006 -0.00015 0.00104 0.00098 0.00103 0.00078 0.00073 0.00078 0.00089 0.00084 0.00089 -0.00015 -0.00005 -0.00002 -0.00004 0.00005 0.00008 0.00005 0.00015 0.00017 0.00005 -0.00001 -0.00017 -0.00007 -0.00012 -0.00029 -0.00009 -0.00015 -0.00031 -0.00016 -0.00024 -0.00010 -0.00019 -0.00026 -0.00013 -0.00020 -0.00028 -0.00014 0.00004 -0.00003 -0.00021 0.00005 -0.00002 -0.00020 0.00001 -0.00006 -0.00024 0.00029 0.00026 0.00030 0.00019 0.00016 0.00020 0.00019 0.00016 0.00020 -0.00004 0.00017 0.00023 0.00025 0.00046 0.00051 0.00027 0.00048 0.00053 -0.00014 -0.00018 -0.00019 -0.00010 -0.00014 -0.00015 -0.00011 -0.00015 -0.00016 0.00005 0.00013 0.00015 -0.00004 0.00005 0.00007 0.00010 0.00019 0.00021 0.00014 0.00024 -0.00003 0.00007 0.00010 0.00019 0.00020 0.00007 0.00011 0.00006 -0.00007 -0.00003 0.00014 0.00001 0.00006 -0.00029 -0.00020 -0.00016 -0.00026 -0.00017 -0.00012 -0.00001 0.00008 0.00013 0.00007 0.00009 0.00009 0.00011 0.00002 0.00004 0.00021 0.00006 0.00014 0.00027 0.00012 0.00020 0.00015 0.00000 0.00008 0.00003 0.00004 -0.00001 0.00014 0.00000 -0.00007 -0.00010 -0.00005 0.00001 0.00006 0.00002 -0.00012 0.00002 0.00015 -0.00009 -0.00008 0.00008 -0.00016 0.00007 0.00012 -0.00001 -0.00002 -0.00013 -0.00001 -0.00001 0.00004 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00004 0.00004 0.00013 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00005 -0.00001 -0.00001 0.00002 0.00010 0.00001 -0.00002 0.00002 0.00000 0.00005 0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00011 -0.00004 0.00016 -0.00004 -0.00015 0.00008 -0.00001 0.00007 -0.00006 0.00011 -0.00029 0.00008 0.00016 0.00015 -0.00010 0.00001 -0.00011 0.00027 -0.00023 0.00017 -0.00003 -0.00020 0.00013 -0.00014 0.00000 0.00006 -0.00004 -0.00001 -0.00005 0.00003 0.00000 -0.00005 0.00004 0.00001 -0.00006 0.00000 0.00006 0.00010 0.00013 -0.00019 0.00004 -0.00016 0.00007 -0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00008 -0.00008 0.00003 0.00007 0.00005 -0.00004 -0.00006 0.00018 0.00003 0.00010 -0.00020 0.00009 0.00002 -0.00001 -0.00011 0.00005 -0.00004 -0.00002 0.00007 -0.00008 -0.00001 0.00005 -0.00001 -0.00012 -0.00002 0.00004 -0.00005 0.00010 0.00006 0.00005 -0.00002 0.00016 -0.00006 0.00003 -0.00016 0.00012 -0.00003 0.00008 -0.00005 -0.00011 -0.00002 -0.00004 0.00006 0.00001 0.00004 -0.00009 0.00002 0.00003 0.00008 -0.00002 0.00000 -0.00009 0.00000 0.00000 0.00006 -0.00005 0.00001 -0.00011 0.00010 -0.00023 -0.00017 -0.00010 -0.00001 0.00001 -0.00019 0.00023 0.00001 -0.00006 0.00036 0.00014 -0.00015 0.00027 0.00006 -0.00002 0.00002 0.00006 0.00007 0.00012 0.00015 0.00001 0.00005 0.00008 -0.00015 -0.00034 -0.00039 -0.00008 -0.00027 -0.00032 -0.00007 -0.00026 -0.00031 0.00029 0.00027 0.00029 0.00026 0.00024 0.00026 0.00011 0.00009 0.00011 -0.00027 -0.00037 -0.00072 -0.00058 -0.00069 -0.00104 -0.00048 -0.00059 -0.00094 -0.00026 -0.00025 -0.00021 -0.00003 -0.00002 0.00001 -0.00008 -0.00007 -0.00003 0.00059 0.00025 0.00040 0.00069 0.00035 0.00049 0.00088 0.00054 0.00068 -0.00042 -0.00026 -0.00034 -0.00036 -0.00020 -0.00027 -0.00023 -0.00007 -0.00015 0.00098 0.00097 0.00099 0.00057 0.00057 0.00058 0.00070 0.00069 0.00071 -0.00047 -0.00041 -0.00036 -0.00022 -0.00016 -0.00011 -0.00024 -0.00018 -0.00013 -0.00003 -0.00008 -0.00019 -0.00040 -0.00045 -0.00055 -0.00029 -0.00034 -0.00044 -0.00011 -0.00019 -0.00008 -0.00015 -0.00023 -0.00012 -0.00016 -0.00024 -0.00013 -0.00003 -0.00005 -0.00021 -0.00002 -0.00004 -0.00020 -0.00004 -0.00007 -0.00023 0.00022 0.00019 0.00021 0.00015 0.00012 0.00014 0.00015 0.00012 0.00014 0.00004 0.00013 0.00028 0.00029 0.00037 0.00053 0.00030 0.00038 0.00054 0.00000 0.00001 -0.00008 0.00004 0.00005 -0.00004 0.00002 0.00003 -0.00005 0.00006 0.00013 0.00014 -0.00001 0.00006 0.00007 0.00010 0.00017 0.00018 -0.00042 -0.00032 -0.00049 -0.00039 -0.00049 -0.00038 0.00023 0.00015 0.00015 0.00008 0.00000 0.00001 0.00017 0.00010 0.00010 -0.00025 -0.00018 -0.00015 -0.00022 -0.00015 -0.00011 -0.00001 0.00006 0.00009 0.00030 0.00032 0.00029 0.00032 0.00021 0.00023 0.00019 0.00008 0.00013 0.00021 0.00009 0.00014 0.00013 0.00002 0.00007 2.80013 1.87259 2.37355 2.65849 1.88322 2.36745 2.97954 2.95142 2.97244 2.92631 3.00117 2.93707 2.10833 2.97117 2.95780 2.93828 2.91931 2.97294 2.10766 2.91705 2.09569 2.09079 2.98661 2.93068 2.09040 2.94919 2.07968 2.09009 2.91375 2.10023 2.09510 2.93441 2.08985 2.08788 2.86279 2.10180 2.08921 2.09166 2.09489 2.09554 2.91751 2.09525 2.09811 2.92747 2.87835 2.09361 2.08392 2.08199 2.08626 2.89862 2.09268 2.08661 2.09301 2.12181 1.89389 1.89559 1.86941 1.96535 1.93857 1.76778 1.92089 1.99043 2.02339 1.92014 1.83019 1.98369 1.82109 1.86909 1.85469 1.88402 1.97875 1.88017 1.96143 1.90080 1.95528 2.01273 1.83304 1.99684 1.85171 1.78964 1.79125 1.92119 1.96158 1.93782 1.96653 1.88516 1.74753 1.89652 1.97355 1.97961 1.94188 1.91982 1.85609 1.98165 1.91673 1.91564 1.92504 1.86921 1.99382 1.89114 1.90552 1.88449 1.92667 1.85681 1.97751 1.92196 1.91233 1.89657 1.89459 1.85677 1.83643 1.96551 1.84904 2.03508 1.92764 1.84304 1.91213 1.93799 1.91609 1.93281 1.91686 1.84709 1.96724 1.93275 1.87849 1.90480 1.91888 1.85844 1.99652 1.91371 1.91176 1.89698 1.87075 1.86964 1.92535 2.02017 1.83828 1.94692 1.89831 1.82534 1.96588 1.94488 1.93927 1.86917 1.87308 1.86660 1.92485 1.83392 1.90882 1.95429 1.92960 1.90980 1.96862 1.93868 1.89581 1.90417 1.87815 1.87510 2.19824 2.09548 1.98944 2.10468 1.94612 2.23137 1.13470 -3.03937 -0.99088 0.03151 3.12843 -2.92047 1.08170 -0.92285 1.43435 -0.84666 -2.85121 -0.82239 -3.10341 1.17523 -1.27822 2.94099 0.83893 0.78364 -1.28034 2.90079 2.89564 0.83166 -1.27040 1.58959 -0.51877 -2.61074 -0.40155 -2.50990 1.68131 -2.46392 1.71091 -0.38106 0.82915 -1.27208 2.99569 2.89642 0.79519 -1.22023 -1.41420 2.76776 0.75234 0.91090 2.92384 -1.25213 -3.12183 -1.10889 0.99833 -1.09191 0.92104 3.02825 -0.81090 -2.93901 1.30765 -3.11279 1.04228 -0.99424 1.16880 -0.95932 -2.99584 -1.03834 2.91993 0.96400 -3.05389 0.90439 -1.05155 1.13543 -1.18948 3.13777 -2.91017 1.23715 -0.80982 -0.91405 -3.04991 1.18630 1.21776 -0.91811 -2.96508 1.22903 -2.95296 -0.87319 -0.87459 1.22661 -2.97681 -2.95645 -0.85525 1.22451 1.09365 -1.04677 -3.08317 -2.85684 1.28593 -0.75047 -0.89722 -3.03764 1.20914 -0.92051 1.31063 -2.96607 3.05712 -0.99492 1.01156 1.06076 -2.99128 -0.98479 -0.84982 1.22911 -2.91728 1.20240 -3.00185 -0.86506 -2.96358 -0.88465 1.25215 0.58469 2.81920 -1.45760 -1.43241 0.80211 2.80849 2.67531 -1.37336 0.63302 -0.99662 -3.13610 1.12223 0.93022 -1.20926 3.04906 3.11755 0.97807 -1.04679 -0.11107 -2.30299 1.87695 2.03922 -0.15270 -2.25595 -2.18849 1.90277 -0.20047 -0.97054 1.17296 -3.07643 1.13439 -3.00529 -0.97150 -3.12572 -0.98222 1.05157 0.77337 2.92845 -1.32237 2.91560 -1.21251 0.81986 -1.35511 0.79996 2.83233 -2.07959 1.05400 0.04589 -3.10370 2.19358 -0.95600 2.99785 0.96236 -1.17211 -1.14039 3.10730 0.97284 0.87484 -1.16065 2.98806 0.90688 3.05094 -1.17360 -1.36393 0.78013 2.83878 2.91491 -1.22422 0.83442 1.35383 -1.83646 -2.70895 0.38394 -0.66001 2.43288 -3.02974 1.09024 -0.93905 -0.94011 -3.10332 1.15058 1.20562 -0.95760 -2.98688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000011 0.003840 0.000574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.973312e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 20 50 22 23 51 23 6 9 11 12 7 13 24 8 17 19 15 18 25 10 26 27 14 16 28 14 29 30 15 31 32 16 33 34 22 35 36 37 38 39 20 40 41 21 23 42 43 44 45 21 46 47 48 49 1.4818 0.9909 1.256 1.4067 0.9966 1.2528 1.5768 1.5618 1.5729 1.5485 1.5881 1.5543 1.1157 1.5722 1.5652 1.5549 1.5448 1.5733 1.1153 1.5436 1.109 1.1064 1.5805 1.5509 1.1062 1.5606 1.1005 1.106 1.5419 1.1114 1.1087 1.5528 1.1059 1.1048 1.5149 1.1122 1.1056 1.1069 1.1086 1.1089 1.5439 1.1088 1.1103 1.5491 1.5231 1.1079 1.1028 1.1017 1.104 1.5339 1.1074 1.1042 1.1076 1.1228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 20 23 6 6 6 9 9 11 5 5 5 7 7 13 6 6 6 8 8 17 7 7 7 15 15 18 5 5 5 10 10 26 9 9 9 14 14 16 5 5 5 14 14 29 5 5 5 15 15 31 6 6 6 16 16 33 10 10 10 11 11 22 8 8 8 12 12 36 10 10 10 13 13 38 7 7 7 20 20 40 8 8 8 21 21 23 7 7 7 43 43 44 1 1 1 17 17 21 18 18 18 20 20 47 2 2 14 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 21 21 21 22 22 22 23 23 23 50 51 9 11 12 11 12 12 7 13 24 13 24 24 8 17 19 17 19 19 15 18 25 18 25 25 10 26 27 26 27 27 14 16 28 16 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 11 22 35 22 35 35 12 36 37 36 37 37 13 38 39 38 39 39 20 40 41 40 41 41 21 23 42 23 42 42 43 44 45 44 45 45 17 21 46 21 46 46 20 47 48 47 48 48 14 49 49 4 18 18 108.51 108.6156 107.1117 112.5972 111.0741 101.2954 110.0547 114.0442 115.9277 110.0192 104.8561 113.6739 104.3359 107.0816 106.2573 107.9521 113.3735 107.7325 112.3659 108.9212 112.0193 115.323 105.0371 114.4027 106.1034 102.5392 102.6278 110.0787 112.3903 111.0316 112.6718 108.0115 100.1291 108.6606 113.0757 113.4272 111.2614 109.9945 106.3406 113.5326 109.8315 109.7556 110.3062 107.0937 114.2376 108.3524 109.1795 107.9735 110.3891 106.3887 113.3016 110.1245 109.5733 108.6641 108.5483 106.3824 105.2219 112.6185 105.9322 116.5997 110.4399 105.6096 109.5524 111.0372 109.7843 110.7476 109.8254 105.833 112.7156 110.7348 107.6342 109.1378 109.9409 106.481 114.3986 109.6485 109.5335 108.6919 107.1801 107.119 110.3114 115.7485 105.3162 111.5536 108.7633 104.5934 112.63 111.4353 111.1074 107.0987 107.3259 106.9494 110.2881 105.0723 109.3664 111.97 110.5632 109.4218 112.7921 111.0741 108.6228 109.1009 107.6155 107.4351 125.9501 120.0587 113.9896 120.5882 111.5111 127.8426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 50 50 50 51 51 9 9 9 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 9 9 9 12 12 12 6 6 6 9 9 9 11 11 11 5 5 5 13 13 13 24 24 24 5 5 5 7 7 7 24 24 24 6 6 6 17 17 17 19 19 19 6 6 6 8 8 8 19 19 19 6 6 6 8 8 8 17 17 17 7 7 7 18 18 18 25 25 25 7 7 7 15 15 15 25 25 25 5 5 5 26 26 26 27 27 27 9 9 9 16 16 16 28 28 28 9 9 9 14 14 14 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 10 10 11 11 35 35 7 7 7 40 40 40 41 41 41 8 8 8 23 23 23 42 42 42 8 8 21 21 42 42 1 1 1 17 17 17 46 46 1 1 1 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 23 23 6 6 6 6 6 6 6 6 6 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 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 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 21 21 21 21 21 21 21 21 17 21 46 4 18 7 13 24 7 13 24 7 13 24 10 26 27 10 26 27 10 26 27 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 8 17 19 8 17 19 8 17 19 16 33 34 16 33 34 16 33 34 15 18 25 15 18 25 15 18 25 20 40 41 20 40 41 20 40 41 43 44 45 43 44 45 43 44 45 12 36 37 12 36 37 12 36 37 21 23 42 21 23 42 21 23 42 14 16 28 14 16 28 14 16 28 11 22 35 11 22 35 11 22 35 13 38 39 13 38 39 13 38 39 10 22 35 10 22 35 10 22 35 8 36 37 8 36 37 8 36 37 10 38 39 10 38 39 10 38 39 2 49 2 49 2 49 1 21 46 1 21 46 1 21 46 20 47 48 20 47 48 20 47 48 3 4 3 4 3 4 18 47 48 18 47 48 18 47 65.027 -174.1337 -56.7673 1.8061 179.2454 -167.32 61.9635 -52.8762 82.1857 -48.5308 -163.3705 -47.1112 -177.8277 67.3326 -73.2355 168.5048 48.064 44.8949 -73.3648 166.1944 165.9072 47.6475 -72.7933 91.0851 -29.7034 -149.5623 -23.0022 -143.7907 96.3503 -141.1682 98.0433 -21.8157 47.4901 -72.9003 171.6238 165.9376 45.5471 -69.9288 -81.0339 158.5756 43.0998 52.2059 167.5451 -71.7004 -178.8343 -63.4951 57.2595 -62.5339 52.8053 173.5599 -46.4465 -168.379 74.9352 -178.3481 59.7194 -56.9665 66.9714 -54.9611 -171.6469 -59.5264 167.2855 55.2104 -175.0144 51.7975 -60.2776 65.0047 -68.1834 179.7415 -166.7161 70.8983 -46.38 -52.3504 -174.7359 67.9858 69.7858 -52.5997 -169.878 70.3624 -169.2477 -50.0866 -50.1432 70.2467 -170.5922 -169.4319 -49.0421 70.119 62.6889 -59.9518 -176.6315 -163.6722 73.6871 -42.9926 -51.3931 -174.0338 69.2865 -52.7396 75.0986 -169.9324 175.1826 -56.9792 57.9897 60.7937 -171.3681 -56.3992 -48.685 70.4338 -167.1429 68.9006 -171.9806 -49.5573 -169.7917 -50.6729 71.7504 33.5017 161.5314 -83.5025 -82.0699 45.9598 160.9259 153.2867 -78.6836 36.2825 -57.1147 -179.6963 64.2867 53.2892 -69.2924 174.6905 178.614 56.0324 -59.9846 -6.3664 -131.9589 107.5251 116.8222 -8.7703 -129.2864 -125.4086 108.9989 -11.5171 -55.6077 67.205 -176.2624 64.9938 -172.1935 -55.6608 -179.0916 -56.2789 60.2537 44.3078 167.7805 -75.7741 167.0524 -69.4749 46.9705 -77.648 45.8247 162.2702 -119.1279 60.408 2.6575 -177.8066 125.7111 -54.753 171.7511 55.1305 -67.1658 -65.3442 178.0352 55.7389 50.1145 -66.5061 171.1976 51.9751 174.8164 -67.2337 -78.1346 44.7067 162.6565 167.0124 -70.1462 47.8036 77.552 -105.2397 -155.2285 21.9799 -37.8277 139.3806 -173.6022 62.4615 -53.8108 -53.8761 -177.8123 65.9154 69.069 -54.8672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:19,16,13,15,12,21,9,11,17,22,10,14,20,18,8,6,23,7,5,2,1,3,4/CRV:10.3,17.3,20.1,23.1/rA:51OO1OO1CCCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s9;s5;s5;s6;s10s11;s8s12;s10s13;s7;s8;s7;s1s17;s18s20;s2s14;s3s4s18;s6;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s21;s21;s22;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4545997 0.1853319 0.1704217 -9.98416 -9.93738 -9.91833 -9.90835 -9.90828 -9.90622 -9.90505 -9.90237 -9.89531 -9.89366 -9.88986 -9.88734 -9.88512 -9.88414 -9.88286 -9.88238 -9.88132 -9.86454 -1.03288 -0.98568 -0.94350 -0.92668 -0.79997 -0.77435 -0.72559 -0.71618 -0.69004 -0.67667 -0.65587 -0.64532 -0.61558 -0.60452 -0.59277 -0.56125 -0.55217 -0.54005 -0.51727 -0.50872 -0.48911 -0.48391 -0.47179 -0.45230 -0.44890 -0.44116 -0.43577 -0.42715 -0.41221 -0.40659 -0.40347 -0.39407 -0.38780 -0.38253 -0.37429 -0.36731 -0.36668 -0.35758 -0.35411 -0.34856 -0.34518 -0.34073 -0.33398 -0.32827 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0.63000 0.65394 0.65719 0.67777 0.67923 0.69619 0.72086 0.73803 0.75154 0.76184 0.78802 0.80145 0.80954 0.81867 0.82363 0.82983 0.84404 0.86147 0.86788 0.87968 0.88337 0.88781 0.91059 0.91251 0.92862 0.94358 0.96106 0.96607 0.98497 0.98762 1.00198 1.02381 1.03562 1.04314 1.05222 1.05978 1.06914 1.07795 1.09447 1.10991 1.11259 1.12535 1.14064 1.14427 1.15734 1.16157 1.17214 1.18157 1.19348 1.20062 1.20868 1.21942 1.23378 1.24808 1.27203 1.29449 1.30962 1.32013 1.32516 1.34613 1.40163 1.42527 1.44306 1.46833 1.49156 1.49509 1.54207 1.55699 1.59053 1.63256 1.67493 1.71649 1.78147 1.80330 22.41341 22.46160 22.50081 22.55475 22.59507 22.61426 22.62284 22.64368 22.64812 22.66832 22.69222 22.69823 22.70891 22.71513 22.72971 22.73737 22.74410 22.77163 22.80117 41.47904 41.52526 41.55866 41.58206 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80022 -18.76808 -18.76345 -18.74408 -10.03112 -9.98416 -9.93738 -9.91833 -9.90835 -9.90828 -9.90622 -9.90505 -9.90237 -9.89531 -9.89366 -9.88986 -9.88734 -9.88512 -9.88414 -9.88286 -9.88238 -9.88132 -9.86454 -1.03288 -0.98568 -0.94350 -0.92668 -0.79997 -0.77435 -0.72559 -0.71618 -0.69004 -0.67667 -0.65587 -0.64532 -0.61558 -0.60452 -0.59277 -0.56125 -0.55217 -0.54005 -0.51727 -0.50872 -0.48911 -0.48391 -0.47179 -0.45230 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0.09709 -0.01830 -0.03706 -0.07647 -0.14605 0.06709 -0.03692 -0.07170 0.09755 -0.11041 -0.15727 0.24528 -0.01067 -0.03521 -0.16779 -0.04259 -0.33750 0.00374 -0.25770 -0.35401 -0.00814 0.00583 -0.00505 0.00038 -0.00291 0.00309 -0.00165 0.00210 0.00170 -0.00054 0.00235 -0.00034 -0.00310 0.00221 0.00097 0.00018 0.00155 0.00120 0.00053 -0.02604 0.00052 0.00350 0.01656 0.00020 -0.00001 -0.00009 -0.00003 -0.00050 0.00001 0.00021 0.00151 -0.00001 -0.00002 0.00017 -0.00032 0.00005 0.00010 0.00003 0.00048 -0.00004 0.00008 0.00001 0.00002 0.00021 0.00006 0.00020 0.01134 0.00027 -0.00125 -0.00021 -0.00427 -0.00954 -0.01147 -0.00441 -0.00950 0.00228 -0.01858 -0.01095 0.00128 0.05669 0.01996 -0.02813 0.04997 -0.00862 0.05517 -0.01928 -0.04152 -0.00795 0.00728 0.03069 -0.01470 -0.01186 0.00371 -0.02193 -0.01977 0.02619 -0.01015 -0.00286 0.01252 0.00455 -0.01022 -0.00052 -0.00027 0.01557 0.01148 -0.02769 0.03899 -0.02506 0.04571 0.02627 0.02238 -0.04991 -0.01142 -0.04788 0.04434 0.01861 0.02467 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-0.03865 -0.03151 0.02079 0.13498 -0.23940 0.00341 0.35005 -0.72821 -0.03689 -0.23188 0.53381 -0.01039 -0.23634 -1.08418 -0.89631 -0.63002 0.05237 0.25890 0.69276 0.59397 -0.09348 0.08389 0.42352 0.20836 -0.34843 -0.25272 -0.25684 0.20698 -0.03917 -0.39134 0.50757 -0.02733 0.17609 0.07677 0.10727 -0.02404 -0.16263 0.03770 0.04869 -0.16453 -0.03732 -0.06153 -0.16106 -0.04719 -0.06797 0.06464 -0.03967 -0.16597 -0.03207 0.11544 0.12134 -0.11180 0.09819 -0.29082 -0.05733 0.21319 -0.28822 0.06836 0.00469 -0.05407 -0.02272 -0.09851 0.02778 0.13682 -0.04542 -0.06252 0.10267 -0.04891 0.42558 0.01758 0.22966 0.39161 -0.00884 -0.00923 0.02803 -0.02702 0.00613 -0.00016 -0.03448 -0.01994 0.01022 -0.02297 0.02191 0.00287 0.01264 0.00850 0.04351 0.01792 0.02111 0.00561 -0.00146 0.01044 0.00010 -0.00129 -0.00422 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 51 H 1S 2S 1 2.8843 0.9932 -2.4855 3.9349 -139.6437 -131.0142 -148.1869 -6.3224 -5.2914 -0.6873 -0.0287 8.6007 -8.5720 -6.3224 -5.2914 -0.6873 91.6892 10.7410 -37.0665 -6.2099 44.3417 -10.6766 -25.3059 5.4195 39.7234 4.9004 -5863.2253 -1689.0353 -1394.2983 -153.3098 69.8284 -17.8982 24.5391 -23.9119 29.8944 -1296.9078 -1301.5784 -483.4775 -11.5732 -106.7316 -6.4421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:19,16,13,15,12,21,9,11,17,22,10,14,20,18,8,6,23,7,5,2,1,3,4/CRV:10.3,17.3,20.1,23.1/rA:51OO1OO1CCCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s9;s5;s5;s6;s10s11;s8s12;s10s13;s7;s8;s7;s1s17;s18s20;s2s14;s3s4s18;s6;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s21;s21;s22;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4507113 0.1729509 0.1583317 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 275 276 276 276 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 17107 LenP2D= 54843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.84D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 272 273 273 273 274 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1039.80269941771 -1039.99178560356 -0.189086185854 -1040.21700982509 -0.225224221528 -1039.00185199966 1.215157825429 -1040.20045084637 -1.198598846709 -1040.34376253966 -0.143311693292 -1040.34456328960 -0.000800749936 -1040.34480020139 -0.000236911795 -1040.34482317876 -0.000022977373 -1040.34483128096 -0.000008102200 -1040.34542149595 -0.000590214982 -1040.34542348700 -0.000001991052 -1040.34542314300 0.000000344002 -1040.34542362904 -0.000000486040 -1040.34542365415 -0.000000025116 -1040.34542365676 -0.000000002610 -1040.34542365703 -0.000000000268 -1040.34542365703 0.000000000000 -1040.34542365705 -0.000000000017 -1040.34542366 19 1.036097723327e+03 -6.859703010186e+03 2.566989033417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13475794e+00 3.90772553e-01 -9.77876446e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 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 -0.018284065 -0.011283303 -0.011868136 -0.037641485 -0.002540844 0.056693300 0.002050734 0.026991236 -0.013693207 -0.016969852 -0.036088698 0.057908516 0.004495557 0.005069975 -0.011913712 -0.001032296 -0.002104541 -0.001718843 0.000143050 -0.005906348 -0.008437069 0.002269685 0.002934738 -0.004571717 0.001358742 0.001466189 0.006999420 0.009624779 -0.001452868 -0.009455643 -0.005992102 -0.000487915 0.008771606 -0.000087555 0.002954590 -0.002343777 -0.001746050 -0.002781010 0.006637130 0.001935633 0.004599989 0.000063769 0.000134352 0.005762317 -0.003680808 0.002937851 -0.006196960 -0.001099593 0.002878081 0.004457054 0.002542738 -0.011208652 -0.000695436 -0.009343842 -0.000880617 0.002671371 0.011062630 -0.002112663 -0.001405811 -0.000123967 -0.005006825 -0.001217727 0.001976995 0.030015677 0.008982147 -0.046733097 0.006015976 0.028910915 -0.044329632 -0.000609507 0.002509004 0.003033605 0.000195887 0.002103165 0.006094729 0.001853651 0.005966038 0.000908390 -0.002082959 -0.004364876 -0.002774919 -0.000103137 -0.001285768 0.000024671 0.007922195 0.000843331 -0.003454232 -0.000187088 0.002904845 -0.002910140 -0.002387257 -0.002217696 -0.001444448 0.002692948 0.000314541 0.001037496 0.000726013 -0.000429322 -0.000235437 0.001812513 -0.001715466 -0.006158010 0.000341853 -0.004946646 0.000163252 0.000447515 -0.000077600 -0.002619744 -0.000483192 -0.001031733 -0.000387905 0.001272627 -0.001309102 0.002243615 0.000530203 0.001137733 -0.001634197 -0.000850338 -0.001136339 0.003559755 -0.002830690 0.001621122 -0.002706184 0.006008302 -0.003988609 0.010086739 -0.003112791 0.001669319 0.002881242 -0.000402860 -0.000298323 0.000062756 0.000090065 -0.000881952 0.001072193 0.002402606 0.003913726 -0.005321756 0.002527243 -0.000215129 0.001381377 0.004691384 -0.000701146 0.001907962 0.011515924 -0.005907021 -0.000600175 0.005652500 -0.011041662 0.009429632 -0.000531565 -0.004073494 0.003016670 0.057908516 0.011278510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1040.36478639729 -1040.36480884977 -0.000022452482 -1040.36480876364 0.000000086129 -1040.36480906075 -0.000000297109 -1040.36480917654 -0.000000115795 -1040.36480918820 -0.000000011657 -1040.36480918851 -0.000000000305 -1040.36480918858 -0.000000000073 -1040.36480918859 -0.000000000008 -1040.36480919 9 1.035139887648e+03 -6.776868612154e+03 2.526043625484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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= 41041 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811126 -18.768847 -18.767472 -18.749496 -10.036902 -9.988611 -9.939535 -9.924589 -9.915699 -9.915096 -9.914257 -9.910476 -9.909099 -9.899808 -9.897282 -9.893835 -9.893482 -9.890727 -9.889217 -9.888647 -9.887894 -9.887860 -9.872970 -1.017140 -0.958933 -0.935711 -0.915387 -0.796671 -0.771225 -0.723752 -0.713983 -0.689571 -0.677991 -0.656702 -0.646974 -0.614972 -0.603667 -0.596360 -0.561747 -0.551366 -0.539511 -0.517113 -0.508735 -0.487174 -0.480949 -0.471549 -0.450602 -0.445364 -0.438594 -0.433742 -0.426510 -0.411152 -0.405177 -0.402146 -0.393958 -0.385028 -0.380827 -0.373940 -0.365783 -0.365314 -0.356875 -0.353530 -0.350110 -0.347332 -0.335603 -0.334522 -0.331353 -0.324944 -0.323022 -0.311717 -0.309148 -0.306393 -0.299346 -0.291375 -0.288216 -0.282674 -0.281087 -0.277729 -0.274264 -0.271859 -0.265677 -0.261119 -0.243432 -0.239813 -0.231224 -0.206960 -0.205755 -0.077675 -0.056716 0.035595 0.046072 0.064443 0.068680 0.077809 0.086136 0.088234 0.091076 0.102462 0.107568 0.109032 0.110950 0.118646 0.122736 0.125203 0.128999 0.132514 0.133044 0.140246 0.145411 0.145921 0.149979 0.150020 0.154267 0.160613 0.163304 0.167275 0.170964 0.176740 0.179035 0.184905 0.188544 0.196031 0.197625 0.200975 0.206865 0.207439 0.216760 0.219064 0.222176 0.228204 0.233538 0.235149 0.237320 0.244899 0.246473 0.255017 0.258433 0.268194 0.271566 0.280957 0.281154 0.289903 0.301292 0.308451 0.320017 0.331368 0.334335 0.334979 0.339622 0.347485 0.352364 0.363402 0.364825 0.367816 0.373769 0.379981 0.385830 0.387991 0.398326 0.412529 0.416142 0.418007 0.420749 0.429526 0.438635 0.441687 0.447067 0.450648 0.461967 0.471021 0.477831 0.479351 0.486567 0.489929 0.501798 0.512298 0.518694 0.528169 0.532392 0.536520 0.545051 0.548857 0.557589 0.567248 0.575429 0.578301 0.584332 0.588860 0.604740 0.613603 0.636898 0.652347 0.661318 0.684706 0.695367 0.721448 0.728413 0.737784 0.758361 0.767964 0.793008 0.806788 0.810788 0.817141 0.822589 0.828684 0.842379 0.849889 0.860231 0.871258 0.878877 0.897240 0.904754 0.910652 0.930601 0.951691 0.959807 0.982263 0.986582 0.989322 1.015642 1.020278 1.040780 1.046824 1.054161 1.060478 1.061219 1.087190 1.098527 1.102937 1.108830 1.127854 1.128650 1.145530 1.160961 1.166867 1.172176 1.189100 1.197345 1.202654 1.206420 1.225882 1.241213 1.257538 1.272377 1.286695 1.305015 1.312765 1.334938 1.352110 1.421923 1.429170 1.442896 1.477397 1.479197 1.521661 1.543802 1.580649 1.608021 1.650593 1.697291 1.755972 1.789300 22.407797 22.445409 22.488246 22.548338 22.591908 22.610842 22.619334 22.639171 22.640957 22.662734 22.676683 22.685783 22.698927 22.706151 22.719575 22.724115 22.736140 22.765474 22.794941 41.466061 41.517601 41.542191 41.568096 29.115781 29.117297 29.116614 29.118258 15.956723 15.955555 15.959651 15.956284 15.956291 15.958566 15.959244 15.957623 15.958769 15.957629 15.957496 15.955800 15.956106 15.956494 15.956037 15.956399 15.956415 15.955532 15.954798 2.505468 2.679359 2.856016 2.516806 1.269050 1.346638 1.421239 1.365926 1.447162 1.495754 1.505421 1.493168 1.323600 1.587745 1.483751 1.444512 1.506653 1.501224 1.481911 1.479471 1.316773 1.229108 1.272704 1.240504 1.290977 1.354462 1.125394 1.324604 1.926509 1.276682 1.126878 1.274009 1.348043 1.581053 1.260129 1.374931 1.283924 1.505244 1.215178 1.429843 1.439318 1.593201 1.504576 1.320242 1.356726 1.227241 1.404874 1.426970 1.420602 1.373316 1.355121 1.391550 1.400230 1.437611 1.605198 1.809191 1.486655 1.668786 1.402021 1.584619 1.558075 2.296011 2.198835 2.191790 2.018286 2.259689 1.553349 1.485080 1.238258 1.131863 1.168968 1.209596 1.241665 1.115843 1.244933 1.166913 1.312525 1.332835 1.219477 1.301644 1.303846 1.249095 1.489577 1.326165 1.375212 1.312954 1.362778 1.234404 1.491564 1.547707 1.531184 1.494078 1.412738 1.419042 1.347646 1.383847 1.381199 1.357786 1.357793 1.211713 1.376751 1.581669 1.445314 1.498180 1.491592 1.597487 1.439201 1.550311 1.680219 1.526897 1.545430 1.529745 1.590368 1.604174 1.564104 1.410735 1.632218 1.622932 1.486794 1.636981 1.659941 1.754973 1.669321 1.783254 1.839434 1.726218 1.812667 1.950190 2.036634 1.972598 2.071229 1.814285 1.595595 2.029042 1.966170 1.984399 1.891507 2.278471 2.144395 2.216943 2.374725 2.342424 2.334766 2.431993 2.125560 2.467559 2.254133 2.419040 2.441432 2.307285 2.238156 2.509197 2.149749 2.139159 2.264960 2.147145 2.139852 2.237727 1.999125 2.086672 1.981540 1.940463 2.127160 2.048317 2.077839 2.131112 2.365882 2.177726 2.288629 2.079819 2.102950 2.318156 2.241254 2.489986 2.407987 2.263940 2.256112 2.605670 2.367220 2.425000 2.614424 2.521137 2.498672 2.537804 2.883745 2.489906 2.658411 2.771293 2.871715 2.834991 2.758427 2.690788 2.877515 2.806272 2.893255 2.864993 2.946658 2.982003 2.987859 3.056239 3.021063 2.969698 2.841864 3.047702 2.739389 2.967103 2.966714 2.793565 2.853444 2.766227 2.772410 2.833137 2.843538 2.945428 2.837164 2.828930 2.753671 2.797569 2.795156 2.879834 2.790717 2.852131 2.799123 2.998695 2.833434 2.890787 2.844018 3.020907 3.078745 2.922038 3.166851 3.009938 3.227538 3.213982 3.631297 3.354817 4.767860 4.800651 4.943302 5.094341 57.415536 57.408509 57.407658 57.416120 57.414987 57.413622 57.409883 57.408981 57.402156 57.405553 57.376134 57.368586 57.383526 57.387482 57.388826 57.393747 57.397302 57.406320 57.403403 105.853114 105.845428 105.846173 105.839815 1.035139887648D+03 PT8060.700S 2017-10-16T04:12:45.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|51 H 1S|2S 1.13229 0.85949 0.94128 0.91301 1.25021 0.98342 1.22726 0.48092 0.21981 0.43306 1.13248 0.85919 0.97725 0.84312 1.17200 1.06938 1.15325 0.32211 0.36541 0.26795 1.13231 0.85940 0.94923 0.88569 1.25958 1.03410 1.17219 0.50925 0.24139 0.37738 1.13243 0.85922 0.97113 0.83472 1.02850 1.28734 1.10276 0.35494 0.42480 0.21322 1.17435 0.81386 0.72006 0.50691 0.86760 0.86161 0.84950 -0.08377 -0.12273 -0.12378 1.17434 0.81387 0.71326 0.66847 0.86325 0.85996 0.88515 0.02508 0.03950 0.16493 1.17434 0.81380 0.71416 0.57524 0.86197 0.85696 0.86251 -0.02530 -0.05057 -0.21698 1.17433 0.81395 0.71845 0.61239 0.84135 0.88357 0.88942 -0.06729 0.02928 0.15521 1.17430 0.81405 0.72181 0.67376 0.86833 0.90985 0.88497 0.14855 0.26926 0.17009 1.17434 0.81408 0.72243 0.58893 0.90708 0.86117 0.84179 0.16788 -0.01252 0.06549 1.17423 0.81406 0.71363 0.71418 0.85993 0.90811 0.91330 0.11014 0.25889 0.18503 1.17427 0.81406 0.71870 0.68620 0.88241 0.89498 0.89425 0.14803 0.21884 0.20182 1.17423 0.81408 0.71616 0.65989 0.86311 0.90496 0.90923 0.09602 0.21174 0.20498 1.17430 0.81399 0.72448 0.59252 0.89289 0.87781 0.86948 0.10793 0.09123 -0.00075 1.17424 0.81410 0.71746 0.66177 0.88156 0.88170 0.91448 0.09836 0.13194 0.20056 1.17427 0.81415 0.71949 0.65448 0.87500 0.87751 0.91427 0.12108 0.12334 0.18944 1.17428 0.81403 0.72115 0.66585 0.87575 0.88178 0.91641 0.08852 0.17765 0.25236 1.17425 0.81397 0.71788 0.64352 0.89260 0.89732 0.86172 0.08054 0.07548 0.07094 1.17414 0.81413 0.71390 0.78245 0.94599 0.92090 0.87875 0.26453 0.22389 0.16982 1.17442 0.81402 0.73844 0.57664 0.85960 0.75040 0.94142 0.05435 0.00924 0.23393 1.17426 0.81412 0.72179 0.65971 0.90393 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6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 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1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13237 0.85942 0.94555 0.92670 1.24430 0.97024 1.21586 0.48381 0.23578 0.43192 1.13257 0.85913 0.98031 0.86243 1.22222 1.02632 1.10916 0.37258 0.36821 0.26217 1.13238 0.85933 0.95410 0.89808 1.25253 1.02878 1.15972 0.49924 0.25781 0.37584 1.13253 0.85915 0.97476 0.85706 1.02557 1.26506 1.08791 0.35903 0.42857 0.24899 1.17439 0.81386 0.71919 0.52266 0.86328 0.85678 0.84240 -0.09014 -0.10720 -0.10884 1.17437 0.81389 0.71348 0.67823 0.85465 0.85619 0.88447 0.01958 0.03783 0.13054 1.17439 0.81379 0.71271 0.60378 0.85252 0.84947 0.85357 -0.01486 -0.05432 -0.18533 1.17436 0.81395 0.71849 0.62646 0.82840 0.88046 0.89278 -0.05803 0.02231 0.12463 1.17432 0.81405 0.72127 0.67612 0.86741 0.90339 0.88336 0.14734 0.26416 0.17628 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0.90085 0.69836 0.85781 0.13976 0.17268 0.08287 1.17472 0.81377 0.80952 0.28373 0.72320 0.79301 0.89123 0.17740 0.06964 0.12825 0.51583 0.29437 0.51500 0.29697 0.51471 0.27044 0.51545 0.25029 0.51855 0.26135 0.51432 0.21695 0.51634 0.25310 0.51424 0.28476 0.51509 0.27406 0.51712 0.26350 0.51597 0.23925 0.51044 0.24922 0.51572 0.26488 0.51349 0.27541 0.51525 0.27629 0.51397 0.29034 0.51574 0.28457 0.51143 0.26880 0.51123 0.24921 0.51487 0.26729 0.51316 0.23494 0.51204 0.25545 0.51720 0.22553 0.51168 0.24911 0.51075 0.27106 0.51161 0.32036 0.49073 0.17783 0.47312 0.15353 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O 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 -0.445969 -0.195095 -0.417817 -0.238613 0.513636 -0.163237 0.394284 -0.023793 -0.627702 -0.135679 -0.649950 -0.611863 -0.549375 -0.115792 -0.483872 -0.440059 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0.000010820 -0.000002804 0.000015377 0.000000561 -0.000015641 0.000009339 -0.000004315 -0.000005061 -0.000003717 0.000017823 0.000011266 -0.000000935 -0.000002316 0.000009887 -0.000002215 0.000014964 -0.000014810 -0.000008306 0.000004576 0.000010397 0.000022238 0.000007699 0.000015756 0.000003936 0.000007479 -0.000010310 0.000004881 0.000001701 0.000024905 -0.000004065 -0.000003552 -0.000016786 0.000004678 0.000010930 -0.000014204 -0.000002204 0.000000418 -0.000007863 0.000005325 0.000008353 -0.000001141 -0.000020629 0.000020987 0.000018722 -0.000003862 -0.000029634 0.000019301 0.000001400 -0.000014197 0.000005983 0.000004006 0.000003996 0.000004535 0.000006150 -0.000004364 0.000005644 0.000009791 -0.000006778 -0.000001705 -0.000000769 0.000004586 -0.000000193 -0.000012052 -0.000001804 -0.000011868 0.000005439 -0.000015219 -0.000010751 -0.000001647 -0.000017761 0.000021647 292.2008999999998 AuxInfo=1/0/N:19,16,13,15,12,21,9,11,17,22,10,14,20,18,8,6,23,7,5,2,1,3,4/CRV:10.3,17.3,20.1,23.1/rA:51OO1OO1CCCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s9;s5;s5;s6;s10s11;s8s12;s10s13;s7;s8;s7;s1s17;s18s20;s2s14;s3s4s18;s6;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s21;s21;s22;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000183150 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H28O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.2008999999998 0 1 AuxInfo=1/0/N:19,16,13,15,12,21,9,11,17,22,10,14,20,18,8,6,23,7,5,2,1,3,4/CRV:10.3,17.3,20.1,23.1/rA:51OO1OO1CCCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s9;s5;s5;s6;s10s11;s8s12;s10s13;s7;s8;s7;s1s17;s18s20;s2s14;s3s4s18;s6;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s21;s21;s22;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22260.inp" -scrdir="/scratch/" chk=000183150-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 000183150 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 16 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000327 0.000076 0.019660 0.004721 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.684968e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2175.3202679369 286 664 286 87 87 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 51 51 51 1.00e+00 60 F C19H28O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:19,16,13,15,12,21,9,11,17,22,10,14,20,18,8,6,23,7,5,2,1,3,4/CRV:10.3,17.3,20.1,23.1/rA:51OO1OO1CCCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s9;s5;s5;s6;s10s11;s8s12;s10s13;s7;s8;s7;s1s17;s18s20;s2s14;s3s4s18;s6;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s21;s21;s22;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4507113 0.1729509 0.1583317 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= 18915 NPrTT= 94962 LenC2= 17107 LenP2D= 54843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.84D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 271 272 272 273 273 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1039.83209086302 -1040.00993889593 -0.177848032913 -1040.17331915501 -0.163380259076 -1038.74568211269 1.427637042314 -1040.20257451134 -1.456892398650 -1040.35751376969 -0.154939258348 -1040.36401795258 -0.006504182891 -1040.36461433961 -0.000596387029 -1040.36469539853 -0.000081058920 -1040.36470932315 -0.000013924621 -1040.36487061714 -0.000161293985 -1040.36487130870 -0.000000691564 -1040.36487149876 -0.000000190055 -1040.36487224757 -0.000000748815 -1040.36487235516 -0.000000107584 -1040.36487235729 -0.000000002135 -1040.36487235795 -0.000000000663 -1040.36487235804 -0.000000000089 -1040.36487235809 -0.000000000050 -1040.36487236 19 1.035139596161e+03 -6.776868251941e+03 2.526043515486e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290121. IVT= 267952 IEndB= 267952 NGot= 939524096 MDV= 97053784 LenX= 97053784 LenY= 96971547 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= 41041 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854036954. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 2.18D+02 2.78D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 3.31D+01 1.53D+00. 153 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 7.38D-02 2.22D-02. 153 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 3.63D-05 5.10D-04. 78 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 2.90D-09 5.28D-06. 4 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 3.74D-13 7.99D-08. 2 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 5.34D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 4.09D-14 Solved reduced A of dimension 696 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.725 -1.011 193.946 4.649 4.530 180.105 324.789 5.730 334.783 20.529 15.933 356.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7840.500S 2017-10-16T04:45:42.000+02:00 -18.81113 -18.76885 -18.76748 -18.74950 -10.03691 -9.98861 -9.93954 -9.92459 -9.91570 -9.91510 -9.91426 -9.91048 -9.90910 -9.89981 -9.89729 -9.89384 -9.89349 -9.89072 -9.88922 -9.88864 -9.88789 -9.88785 -9.87298 -1.01714 -0.95893 -0.93571 -0.91539 -0.79667 -0.77123 -0.72375 -0.71398 -0.68957 -0.67799 -0.65670 -0.64697 -0.61497 -0.60367 -0.59636 -0.56175 -0.55137 -0.53951 -0.51711 -0.50873 -0.48718 -0.48095 -0.47155 -0.45060 -0.44537 -0.43859 -0.43374 -0.42651 -0.41115 -0.40518 -0.40215 -0.39396 -0.38503 -0.38083 -0.37394 -0.36578 -0.36532 -0.35687 -0.35353 -0.35011 -0.34733 -0.33560 -0.33452 -0.33135 -0.32494 -0.32302 -0.31172 -0.30915 -0.30639 -0.29935 -0.29138 -0.28822 -0.28267 -0.28109 -0.27773 -0.27426 -0.27186 -0.26568 -0.26112 -0.24343 -0.23981 -0.23122 -0.20696 -0.20576 -0.07767 -0.05671 0.03559 0.04607 0.06445 0.06868 0.07781 0.08614 0.08823 0.09107 0.10246 0.10757 0.10903 0.11095 0.11864 0.12274 0.12520 0.12900 0.13251 0.13304 0.14025 0.14541 0.14592 0.14998 0.15002 0.15427 0.16061 0.16330 0.16727 0.17096 0.17674 0.17903 0.18490 0.18854 0.19603 0.19763 0.20098 0.20687 0.20744 0.21676 0.21907 0.22217 0.22820 0.23354 0.23515 0.23732 0.24490 0.24647 0.25502 0.25844 0.26819 0.27156 0.28096 0.28115 0.28990 0.30129 0.30845 0.32002 0.33137 0.33433 0.33498 0.33962 0.34749 0.35236 0.36340 0.36483 0.36781 0.37377 0.37998 0.38583 0.38798 0.39833 0.41252 0.41613 0.41801 0.42074 0.42953 0.43863 0.44168 0.44707 0.45065 0.46196 0.47102 0.47782 0.47935 0.48657 0.48992 0.50179 0.51229 0.51869 0.52818 0.53239 0.53651 0.54505 0.54884 0.55758 0.56723 0.57544 0.57830 0.58433 0.58886 0.60473 0.61360 0.63691 0.65234 0.66132 0.68470 0.69537 0.72144 0.72841 0.73778 0.75836 0.76796 0.79301 0.80679 0.81078 0.81715 0.82258 0.82868 0.84237 0.84989 0.86022 0.87125 0.87888 0.89724 0.90475 0.91064 0.93060 0.95169 0.95980 0.98226 0.98658 0.98931 1.01563 1.02027 1.04078 1.04682 1.05416 1.06047 1.06121 1.08719 1.09852 1.10294 1.10883 1.12785 1.12865 1.14553 1.16096 1.16686 1.17217 1.18910 1.19734 1.20265 1.20642 1.22588 1.24121 1.25754 1.27237 1.28670 1.30502 1.31276 1.33494 1.35211 1.42192 1.42917 1.44290 1.47740 1.47920 1.52166 1.54380 1.58065 1.60801 1.65059 1.69729 1.75598 1.78930 22.40779 22.44541 22.48824 22.54834 22.59191 22.61084 22.61933 22.63917 22.64095 22.66273 22.67668 22.68578 22.69893 22.70615 22.71957 22.72411 22.73614 22.76547 22.79494 41.46606 41.51760 41.54219 41.56809 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O 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 -0.445948 -0.195087 -0.417814 -0.238591 0.513873 -0.163507 0.394457 -0.024195 -0.627775 -0.135700 -0.650014 -0.611917 -0.549091 -0.115765 -0.483791 -0.440219 -0.544814 -0.222640 -0.859653 -0.140086 -0.485101 -0.138363 0.135574 0.189784 0.188141 0.214850 0.234278 0.220122 0.268752 0.230563 0.200977 0.210829 0.219331 0.244741 0.240335 0.219371 0.211098 0.208498 0.195722 0.199643 0.219740 0.239589 0.217860 0.251918 0.232538 0.257284 0.239199 0.218188 0.168035 0.331438 0.373344 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C C C C C C C C C C C C C -0.114509 -0.195087 -0.044470 -0.238591 0.513873 0.026277 0.394457 0.163947 -0.178648 0.084422 -0.150699 -0.200112 -0.085019 0.124570 -0.053321 -0.035999 -0.125431 0.016949 -0.157336 0.117198 -0.027714 0.029671 0.135574 0.00000 -1.15781110e+00 -6.02604248e-01 -1.14593509e+00 2.25725477e+02 -1.01073604e+00 1.93946313e+02 4.64920421e+00 4.52969250e+00 1.80104869e+02 -13.9465 -7.0920 -0.0009 -0.0008 -0.0007 14.7191 35.1812 48.3437 60.4379 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.1311 48.3366 60.4350 83.0150 94.2818 116.8665 125.4464 151.8974 160.3057 188.2682 221.1076 247.4865 256.4055 264.2894 275.2489 279.7726 288.7980 299.2327 306.8788 323.8396 330.5644 343.7751 372.2066 376.4478 401.8049 414.2593 422.3438 441.5739 468.0519 489.0952 512.6642 539.1587 552.3715 570.6589 619.2742 631.2650 635.8450 679.3481 695.8429 719.3082 749.3352 755.2909 786.2954 803.0856 819.6311 837.6722 852.0543 878.7865 882.1226 895.2876 903.9457 926.5476 941.5492 945.7891 962.2043 969.6471 974.5664 980.9313 986.5456 995.9237 1001.2071 1030.7216 1039.8415 1046.0829 1054.7805 1070.1682 1076.8865 1082.7334 1091.0840 1100.9120 1116.7833 1128.0255 1141.5657 1145.2747 1150.5965 1172.1115 1176.1665 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