Gaussian 09 GINC-KIMIK2031 CBGUSER 000051147 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.19139999999987 0 1 AuxInfo=1/0/N:18,19,20,14,15,16,10,11,12,7,8,9,4,5,6,17,13,3,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/rA:58OOCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s6;s7;s8;s9;s1;s10;s11;s12;s2s13;s14;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10825.inp" -scrdir="/scratch/" chk=000051147.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051147 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 16 16 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 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 3 4 4 4 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 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 3 13 17 58 4 5 6 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 14 33 34 15 35 36 16 37 38 17 39 40 18 41 42 19 43 44 20 45 46 47 48 49 50 51 52 53 54 55 56 57 1.4389 1.4148 1.4224 0.9724 1.5498 1.5534 1.5497 1.5353 1.0959 1.0995 1.5352 1.0969 1.0957 1.5342 1.099 1.0973 1.5336 1.0951 1.0944 1.5337 1.0931 1.0972 1.5302 1.0929 1.0974 1.529 1.0972 1.0972 1.5306 1.0976 1.0976 1.5298 1.0965 1.0966 1.5166 1.0917 1.0924 1.5212 1.0961 1.096 1.5205 1.0964 1.0964 1.5204 1.0962 1.0963 1.0946 1.0941 1.0948 1.0944 1.0947 1.0945 1.0945 1.0944 1.0946 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 17 1 1 1 4 4 5 3 3 3 7 7 21 3 3 3 8 8 23 3 3 3 9 9 25 4 4 4 10 10 27 5 5 5 11 11 29 6 6 6 12 12 31 7 7 7 14 14 33 8 8 8 15 15 35 9 9 9 16 16 37 1 1 1 17 17 39 10 10 10 18 18 41 11 11 11 19 19 43 12 12 12 20 20 45 2 2 2 13 13 47 14 14 14 49 49 50 15 15 15 52 52 53 16 16 16 55 55 56 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 13 58 4 5 6 5 6 6 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 19 43 44 43 44 44 20 45 46 45 46 46 13 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 110.8766 107.0313 107.3287 106.0334 106.9766 107.8652 114.6613 113.4603 115.4929 111.8405 107.6243 109.7678 107.6586 103.6696 114.9536 110.0352 109.8369 109.1972 105.3768 107.0754 117.6935 108.8871 109.887 108.0796 106.0073 105.613 113.1488 110.6045 110.2187 108.7132 106.9986 106.9041 113.313 111.6069 108.9762 108.1426 108.3908 106.1179 114.0327 111.1912 108.3445 107.9691 109.0512 105.9286 113.5956 108.9606 108.9251 109.1473 109.2498 106.7357 115.9533 108.5918 108.4941 108.5588 108.515 106.3125 111.1817 109.4403 109.5403 109.8245 109.5415 107.227 109.043 112.584 112.6084 105.8171 106.4386 109.9338 111.36 109.7647 109.8046 109.3124 109.2384 107.2678 113.6162 109.1865 109.1721 109.0136 108.8081 106.8223 111.4713 109.8682 109.887 109.0974 109.1787 107.2372 109.0415 107.7867 108.8637 110.6386 110.955 109.4801 111.0104 110.2348 111.0053 108.0755 108.3258 108.0831 110.8689 110.8882 110.345 108.2936 108.1799 108.168 111.0009 110.2694 110.9896 108.0814 108.3075 108.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 3 3 3 58 58 58 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 1 1 1 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 11 11 11 43 43 43 44 44 44 12 12 12 45 45 45 46 46 46 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 3 3 13 13 13 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 4 5 6 17 39 40 13 47 48 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 18 41 42 18 41 42 18 41 42 19 43 44 19 43 44 19 43 44 20 45 46 20 45 46 20 45 46 2 47 48 2 47 48 2 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 55 56 57 55 56 57 55 56 57 -60.0009 -175.0907 63.5213 -179.996 62.8837 -62.0896 179.9162 59.7628 -58.9035 -53.8652 72.6311 -174.1365 59.9983 -173.5055 -60.273 -172.5386 -46.0423 67.1901 -65.2772 170.962 53.3286 179.9995 56.2387 -61.3947 51.8452 -71.9156 170.451 161.1271 37.7598 -77.4702 -80.0016 156.6312 41.4011 44.5568 -78.8105 165.9595 179.9622 57.7192 -60.2831 52.4214 -69.8215 172.1762 -59.7852 177.9718 59.9695 -179.8928 -57.5237 59.3453 -55.6889 66.6803 -176.4508 59.0331 -178.5978 -61.7289 -172.7291 -50.3741 65.644 -48.9551 73.3999 -170.582 63.887 -173.7581 -57.7399 178.3162 56.4105 -59.6724 -58.3911 179.7033 63.6203 56.7328 -65.1728 178.7442 -179.2208 58.2868 -56.8632 56.5047 -65.9877 178.8623 -58.1284 179.3792 64.2291 178.9176 -59.5842 57.7075 54.8129 176.3111 -66.3972 -59.8469 61.6513 178.943 -179.4771 59.3334 -58.3539 -57.6752 -178.8647 63.448 58.6918 -62.4977 179.815 177.9537 -60.1336 56.3157 -59.5365 62.3763 178.8256 55.6072 177.5199 -66.0308 178.8331 57.7712 -59.9899 57.5595 -63.5024 178.7365 -59.9575 178.9806 61.2196 -60.8841 57.4956 179.2196 60.451 178.8307 -59.4453 177.3897 -64.2306 57.4934 60.3217 -179.9555 -60.2264 -178.2251 -58.5023 61.2269 -61.1319 58.5909 178.3201 60.1025 -60.2319 179.9365 -61.9061 177.7595 57.9279 -178.057 61.6086 -58.223 -60.2985 179.9547 60.2094 61.2121 -58.5346 -178.2799 178.1125 58.3657 -61.3795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 348 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 58 58 58 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= 19306 NPrTT= 94062 LenC2= 16417 LenP2D= 49019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.19D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00287 0.00298 0.00314 0.00324 0.00330 0.00361 0.00365 0.00370 0.00372 0.00434 0.00480 0.00494 0.00494 0.00527 0.00695 0.00805 0.01106 0.01375 0.03304 0.03419 0.03449 0.03473 0.03480 0.03507 0.03535 0.03537 0.03543 0.03546 0.03592 0.03763 0.04469 0.04664 0.04747 0.04787 0.04800 0.04807 0.04813 0.04825 0.04828 0.04861 0.04868 0.04873 0.04953 0.05254 0.05538 0.05539 0.05545 0.05595 0.05611 0.05616 0.05746 0.06114 0.06157 0.06701 0.07981 0.08236 0.08326 0.08406 0.08427 0.08430 0.08440 0.08441 0.08471 0.08626 0.08770 0.08782 0.09105 0.11170 0.11860 0.12098 0.12179 0.12218 0.12269 0.12273 0.12279 0.12281 0.12287 0.12343 0.12515 0.12581 0.12798 0.13022 0.14129 0.15980 0.15992 0.15997 0.16000 0.16000 0.16003 0.16005 0.16014 0.16108 0.17097 0.17634 0.18477 0.21429 0.21581 0.21757 0.21876 0.21903 0.21920 0.21938 0.21970 0.22135 0.22683 0.23149 0.23794 0.24535 0.25557 0.27875 0.28262 0.28790 0.29017 0.29059 0.29120 0.29265 0.29367 0.29420 0.29483 0.29731 0.30099 0.30273 0.30386 0.30914 0.32645 0.33293 0.33585 0.33779 0.33854 0.33954 0.33960 0.33986 0.34006 0.34023 0.34043 0.34050 0.34064 0.34079 0.34089 0.34102 0.34103 0.34113 0.34125 0.34132 0.34207 0.34216 0.34257 0.34273 0.34277 0.34285 0.34295 0.34297 0.34301 0.34305 0.34309 0.34342 0.34467 0.34496 0.34526 0.34703 0.34898 0.35469 0.37094 0.42936 0.43998 0.49242 0.53181 RFO step: Lambda=-5.41851839D-08. 1 2 0.00052570 0.00000024 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 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 2.84187 2.77802 2.77041 1.87899 2.94350 2.93196 2.93845 2.92014 2.09808 2.09429 2.91857 2.09472 2.09177 2.92297 2.09305 2.09667 2.92128 2.09369 2.09393 2.92062 2.09613 2.09174 2.92251 2.09451 2.09454 2.92095 2.09915 2.09894 2.92113 2.09948 2.09833 2.92051 2.09832 2.09811 2.89713 2.09529 2.09786 2.91750 2.09525 2.09647 2.91770 2.09665 2.09584 2.91808 2.09634 2.09637 2.09870 2.08459 2.09130 2.08922 2.09110 2.09121 2.09102 2.08940 2.09082 2.08915 2.09072 2.06036 1.84014 1.93018 1.78908 1.89224 1.94130 1.93464 1.97082 2.02711 1.90277 1.87998 1.89934 1.90179 1.84425 2.01744 1.89533 1.87553 1.91759 1.89229 1.85891 2.02021 1.88579 1.89917 1.90457 1.88838 1.85935 1.96060 1.91478 1.92118 1.90484 1.89911 1.86052 1.96038 1.92493 1.89872 1.89822 1.91581 1.86331 1.96104 1.91901 1.92375 1.89853 1.89886 1.85964 1.97330 1.91307 1.90874 1.90678 1.90422 1.85390 1.97656 1.91255 1.90777 1.90490 1.90501 1.85296 1.97455 1.91032 1.90725 1.90644 1.90724 1.85417 1.82475 1.93497 1.94807 1.92005 1.92935 1.90572 1.97242 1.90371 1.90478 1.91286 1.91165 1.85468 1.97245 1.90544 1.90359 1.91174 1.91278 1.85406 1.97169 1.90566 1.90468 1.91218 1.91184 1.85406 1.93211 1.93243 1.85412 1.90955 1.93080 1.90424 1.93801 1.94610 1.93699 1.88152 1.87804 1.88037 1.93726 1.93666 1.94737 1.87745 1.88110 1.88117 1.93750 1.94658 1.93643 1.88091 1.87818 1.88146 -1.05611 -3.12703 1.06832 2.95051 0.88216 -1.24655 0.84881 -1.27207 2.94582 -0.90283 1.24963 -3.04031 1.07307 -3.05765 -1.06442 -3.00209 -0.84963 1.14361 -1.14183 2.97771 0.97338 3.07828 0.91463 -1.08970 0.89031 -1.27334 3.00551 2.98745 0.84656 -1.16563 -1.17403 2.96826 0.95607 1.01754 -1.12335 -3.13554 3.06799 0.94603 -1.09603 0.91374 -1.20822 3.03291 -1.08922 3.07200 1.02994 3.02346 -1.13921 0.89894 -1.10776 1.01276 3.05091 0.91731 3.03783 -1.20721 -3.10953 -0.99233 1.05270 -0.97860 1.13860 -3.09955 1.03782 -3.12816 -1.08313 3.13112 0.99926 -1.02661 -1.02444 3.12688 1.10102 0.99939 -1.13248 3.12484 3.13200 1.00068 -1.02321 0.99629 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0.00046 0.00040 0.00049 -0.00093 -0.00098 -0.00088 0.00036 0.00034 0.00042 0.00023 0.00040 0.00030 0.00023 0.00040 0.00031 0.00027 0.00044 0.00035 0.00030 0.00033 0.00027 0.00018 0.00021 0.00015 0.00012 0.00015 0.00009 -0.00045 -0.00047 -0.00042 -0.00036 -0.00037 -0.00033 -0.00029 -0.00030 -0.00026 0.00061 0.00063 0.00059 0.00035 0.00037 0.00033 0.00041 0.00042 0.00039 -0.00039 -0.00038 -0.00043 -0.00037 -0.00036 -0.00041 -0.00042 -0.00041 -0.00046 0.00012 0.00012 0.00010 0.00012 0.00013 0.00010 0.00013 0.00013 0.00011 -0.00012 -0.00009 -0.00009 -0.00009 -0.00006 -0.00005 -0.00014 -0.00011 -0.00011 0.00006 0.00003 0.00005 0.00008 0.00005 0.00008 0.00009 0.00007 0.00009 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00046 -0.00045 -0.00048 -0.00050 -0.00050 -0.00053 -0.00045 -0.00044 -0.00047 -0.00046 -0.00046 -0.00046 -0.00044 -0.00044 -0.00044 -0.00044 -0.00044 -0.00044 -0.00014 -0.00014 -0.00015 -0.00016 -0.00016 -0.00017 -0.00016 -0.00016 -0.00017 -0.00032 -0.00025 -0.00026 -0.00033 -0.00026 -0.00027 -0.00019 -0.00012 -0.00013 -0.00026 -0.00027 -0.00027 -0.00026 -0.00027 -0.00027 -0.00024 -0.00025 -0.00025 0.00004 0.00003 0.00005 0.00003 0.00002 0.00004 0.00004 0.00003 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 2.84203 2.77811 2.77039 1.87895 2.94341 2.93198 2.93853 2.92011 2.09806 2.09430 2.91865 2.09472 2.09175 2.92296 2.09306 2.09667 2.92133 2.09375 2.09389 2.92061 2.09613 2.09173 2.92248 2.09451 2.09457 2.92094 2.09914 2.09894 2.92112 2.09948 2.09834 2.92052 2.09831 2.09811 2.89717 2.09521 2.09788 2.91752 2.09526 2.09646 2.91770 2.09665 2.09584 2.91809 2.09633 2.09637 2.09870 2.08461 2.09131 2.08922 2.09110 2.09121 2.09103 2.08941 2.09082 2.08915 2.09072 2.06049 1.84005 1.93031 1.78900 1.89213 1.94134 1.93466 1.97081 2.02720 1.90293 1.87976 1.89932 1.90182 1.84420 2.01747 1.89536 1.87558 1.91754 1.89223 1.85892 2.02026 1.88576 1.89912 1.90457 1.88840 1.85934 1.96054 1.91484 1.92123 1.90483 1.89910 1.86049 1.96039 1.92489 1.89873 1.89824 1.91582 1.86329 1.96101 1.91900 1.92376 1.89856 1.89889 1.85962 1.97333 1.91302 1.90869 1.90677 1.90426 1.85393 1.97659 1.91255 1.90774 1.90490 1.90501 1.85296 1.97455 1.91033 1.90724 1.90644 1.90723 1.85418 1.82480 1.93492 1.94790 1.92009 1.92944 1.90576 1.97239 1.90373 1.90478 1.91285 1.91165 1.85470 1.97246 1.90545 1.90359 1.91173 1.91277 1.85406 1.97168 1.90566 1.90466 1.91218 1.91185 1.85407 1.93219 1.93247 1.85400 1.90950 1.93087 1.90422 1.93802 1.94610 1.93697 1.88150 1.87806 1.88039 1.93729 1.93664 1.94737 1.87745 1.88109 1.88117 1.93749 1.94659 1.93643 1.88091 1.87818 1.88146 -1.05565 -3.12663 1.06882 2.94959 0.88118 -1.24742 0.84918 -1.27172 2.94624 -0.90260 1.25003 -3.04001 1.07330 -3.05725 -1.06411 -3.00182 -0.84919 1.14396 -1.14153 2.97804 0.97364 3.07846 0.91484 -1.08955 0.89042 -1.27319 3.00560 2.98701 0.84609 -1.16605 -1.17439 2.96789 0.95575 1.01725 -1.12366 -3.13580 3.06861 0.94665 -1.09544 0.91410 -1.20785 3.03324 -1.08881 3.07243 1.03033 3.02307 -1.13959 0.89851 -1.10813 1.01240 3.05050 0.91689 3.03742 -1.20767 -3.10941 -0.99221 1.05280 -0.97847 1.13873 -3.09945 1.03795 -3.12803 -1.08303 3.13100 0.99916 -1.02670 -1.02452 3.12682 1.10097 0.99924 -1.13259 3.12473 3.13205 1.00072 -1.02316 0.99636 -1.13497 3.12434 -1.03635 3.11550 1.09162 3.13788 -1.01501 1.00881 1.00901 3.13931 -1.12006 -1.01019 1.12011 -3.13926 3.13308 1.00079 -1.01861 -1.01477 3.13612 1.11673 1.00510 -1.12719 3.13660 -3.14032 -1.00819 1.01073 -1.00473 1.12741 -3.13686 1.01336 -3.13768 -1.11877 -3.13293 1.01791 -1.00174 1.01778 -1.11456 -3.13421 -1.00385 -3.13619 1.12734 -1.00206 1.13231 -3.05255 1.07639 -3.07241 -0.97409 -3.10062 -0.96625 1.13207 1.03531 3.13390 -1.05283 -3.12070 -1.02212 1.07434 -1.09234 1.00625 3.10271 1.04687 -1.03981 -3.13789 -1.08175 3.11476 1.01668 -3.10934 1.08716 -1.01092 -1.04785 3.13753 1.03975 1.08083 -1.01697 -3.11476 3.10818 1.01037 -1.08741 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000010 0.002263 0.000526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.750803e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 3 4 4 4 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 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 3 13 17 58 4 5 6 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 14 33 34 15 35 36 16 37 38 17 39 40 18 41 42 19 43 44 20 45 46 47 48 49 50 51 52 53 54 55 56 57 1.5039 1.4701 1.466 0.9943 1.5576 1.5515 1.555 1.5453 1.1103 1.1082 1.5444 1.1085 1.1069 1.5468 1.1076 1.1095 1.5459 1.1079 1.1081 1.5455 1.1092 1.1069 1.5465 1.1084 1.1084 1.5457 1.1108 1.1107 1.5458 1.111 1.1104 1.5455 1.1104 1.1103 1.5331 1.1088 1.1101 1.5439 1.1088 1.1094 1.544 1.1095 1.1091 1.5442 1.1093 1.1093 1.1106 1.1031 1.1067 1.1056 1.1066 1.1066 1.1065 1.1057 1.1064 1.1055 1.1064 -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|-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 3 17 1 1 1 4 4 5 3 3 3 7 7 21 3 3 3 8 8 23 3 3 3 9 9 25 4 4 4 10 10 27 5 5 5 11 11 29 6 6 6 12 12 31 7 7 7 14 14 33 8 8 8 15 15 35 9 9 9 16 16 37 1 1 1 17 17 39 10 10 10 18 18 41 11 11 11 19 19 43 12 12 12 20 20 45 2 2 2 13 13 47 14 14 14 49 49 50 15 15 15 52 52 53 16 16 16 55 55 56 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 13 58 4 5 6 5 6 6 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 19 43 44 43 44 44 20 45 46 45 46 46 13 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 118.0498 105.4321 110.5914 102.5067 108.4176 111.2284 110.8464 112.9195 116.1448 109.0207 107.7148 108.8242 108.9647 105.6676 115.5906 108.5942 107.4598 109.8699 108.4205 106.5076 115.7493 108.0477 108.8142 109.124 108.1963 106.5327 112.3341 109.7086 110.0756 109.1395 108.811 106.6 112.3213 110.2901 108.7887 108.7602 109.7677 106.7598 112.3595 109.9511 110.223 108.778 108.7965 106.5494 113.0619 109.6108 109.3625 109.2504 109.104 106.2205 113.2487 109.5808 109.307 109.1428 109.1489 106.1669 113.1333 109.4533 109.2771 109.2307 109.2771 106.2363 104.5504 110.8654 111.6162 110.0106 110.5434 109.1896 113.0116 109.0744 109.1358 109.5987 109.5295 106.2655 113.0132 109.1739 109.0676 109.5348 109.594 106.2299 112.9696 109.1862 109.1302 109.5598 109.5404 106.23 110.7017 110.7199 106.2332 109.409 110.6266 109.1048 111.0397 111.5035 110.9815 107.8029 107.6039 107.7372 110.9968 110.9626 111.5761 107.5698 107.7791 107.7829 111.0104 111.5306 110.9494 107.7685 107.6117 107.7999 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 3 3 3 58 58 58 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 1 1 1 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 11 11 11 43 43 43 44 44 44 12 12 12 45 45 45 46 46 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 3 3 13 13 13 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 4 5 6 17 39 40 13 47 48 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 18 41 42 18 41 42 18 41 42 19 43 44 19 43 44 19 43 44 20 45 46 20 45 46 20 45 46 2 47 48 2 47 48 2 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 55 56 57 55 56 57 55 56 -60.5105 -179.1658 61.2104 169.0521 50.5441 -71.4218 48.6335 -72.8841 168.7829 -51.7283 71.5988 -174.1972 61.4824 -175.1905 -60.9865 -172.0072 -48.6801 65.5239 -65.4219 170.6102 55.7703 176.3724 52.4046 -62.4354 51.0108 -72.957 172.203 171.1685 48.5043 -66.7855 -67.2671 170.0687 54.7789 58.3007 -64.3635 -179.6533 175.783 54.2035 -62.798 52.3537 -69.2258 173.7727 -62.4076 176.0129 59.0114 173.2313 -65.2719 51.5052 -63.4699 58.0269 174.8041 52.5581 174.0549 -69.168 -178.1628 -56.8563 60.3155 -56.0694 65.2371 -177.5911 59.4629 -179.2306 -62.0588 179.4002 57.2532 -58.8202 -58.6959 179.1571 63.0837 57.2606 -64.8864 179.0402 179.4504 57.335 -58.6256 57.083 -65.0323 179.007 -59.3836 178.501 62.5404 179.7886 -58.1551 57.8003 57.813 179.8693 -64.1753 -57.8785 64.1778 -179.8668 179.5382 57.3665 -58.3344 -58.1133 179.715 64.0141 57.6134 -64.5583 179.7408 -179.901 -57.7384 57.9372 -57.5416 64.621 -179.7034 58.0867 -179.7508 -64.0751 -179.4955 58.3305 -57.3867 58.3237 -63.8502 -179.5674 -57.5072 -179.6811 64.6017 -57.3959 64.8909 -174.8835 61.6915 -176.0217 -55.7961 -177.6416 -55.3548 64.8708 59.3339 179.5749 -60.307 -178.7885 -58.5476 61.5706 -62.5726 57.6684 177.7865 59.9788 -59.5786 -179.7907 -61.9814 178.4613 58.2492 -178.1548 62.2879 -57.9242 -60.0364 179.7679 59.5739 61.9279 -58.2677 -178.4618 178.0851 57.8895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -0.4302 -1.6524 1.4527 2.2418 -131.8187 -129.4512 -116.2556 -0.9923 5.9518 -1.6962 -5.9769 -3.6093 9.5863 -0.9923 5.9518 -1.6962 9.0122 -3.7999 99.5690 16.0677 8.3604 30.4626 41.6510 4.5771 15.9217 -5.1746 -7982.6853 -3837.1170 -1779.3923 7.2085 160.4902 29.7633 42.2123 283.1392 68.3038 -1988.2482 -1568.9860 -982.9531 15.6155 20.1404 49.7824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:18,19,20,14,15,16,10,11,12,7,8,9,4,5,6,17,13,3,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/rA:58OOCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s6;s7;s8;s9;s1;s10;s11;s12;s2s13;s14;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2288257 0.1541352 0.1222831 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= 261 261 261 261 261 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 19306 NPrTT= 94062 LenC2= 16378 LenP2D= 48750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.23D-03 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= 252 254 255 256 259 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -857.323088959852 -857.507897073529 -0.184808113677 -857.924892593086 -0.416995519557 -857.932096531797 -0.007203938711 -857.939720075049 -0.007623543252 -857.939824195382 -0.000104120333 -857.939835660900 -0.000011465518 -857.940094047777 -0.000258386877 -857.940094854454 -0.000000806678 -857.940094861024 -0.000000006570 -857.940094997048 -0.000000136024 -857.940094998884 -0.000000001836 -857.940094999114 -0.000000000230 -857.940094999135 -0.000000000021 -857.940094999 14 8.545660735855e+02 -5.357746049525e+03 1.964425544301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509985. IVT= 250506 IEndB= 250506 NGot= 939524096 MDV= 208640940 LenX= 208640940 LenY= 208564323 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. -1.69262177e-01 -6.50102540e-01 5.71525955e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 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 1 1 1 1 1 1 1 1 1 1 -0.000934848 0.022191715 0.014271925 0.021145288 0.013718061 -0.018470578 -0.002967053 0.003519043 -0.025260730 -0.006683748 -0.005276317 -0.016506153 -0.009649856 0.003371651 0.009784107 -0.007862325 -0.005212641 -0.008592135 0.003112985 -0.001213802 0.000069299 -0.003592916 0.004839135 0.005908931 0.006725179 0.000751866 -0.002361638 -0.005457260 0.000551249 0.003738778 0.003850502 -0.000762325 -0.003886746 0.005634135 0.003205851 -0.006141482 0.018270411 -0.000126246 0.033786612 -0.002699760 -0.003450647 0.000785838 0.002002034 -0.005831140 0.004620653 0.000038728 -0.002215407 0.005299234 -0.013994362 -0.000638171 0.002320669 0.005372233 0.002254135 -0.001817767 -0.001071287 0.001990109 -0.001325244 -0.005354862 -0.002086795 -0.003319099 0.001950111 -0.005754675 0.005275137 -0.003590712 -0.001568058 -0.006915602 -0.000422994 -0.004113174 -0.006052241 0.008053096 -0.000168205 -0.000505154 -0.000985586 0.006161565 0.004597536 0.004250583 -0.005870968 0.002171014 0.000374451 0.003605500 0.007394118 -0.003413517 0.007154669 -0.002114257 -0.006768376 -0.006894231 0.001411402 0.002865840 0.000130423 0.006747448 -0.002338123 0.008003260 -0.002997611 0.002240615 -0.004363908 -0.007188631 -0.002189353 -0.003829301 -0.007747936 0.003410452 -0.007551288 0.003045734 -0.001784605 -0.001654505 -0.009067300 0.006716123 0.005286809 -0.002226406 0.001333824 -0.007571028 0.003936718 -0.003899197 0.003287338 0.006696500 0.006011525 -0.006509275 -0.006946412 -0.006057751 -0.009243669 0.000497019 0.001498541 0.003703025 0.006929032 -0.003117927 0.007277833 -0.002494202 -0.006393785 -0.005304336 0.002386447 0.001589121 0.000809507 0.008383457 0.004712811 -0.001991184 -0.006259368 -0.000802022 0.007195661 -0.003407999 -0.013456526 -0.001344466 0.005641197 -0.001897309 -0.014495454 0.004903246 -0.001826483 -0.002988019 -0.006520676 0.007354012 0.002621818 -0.002611892 0.002677561 -0.006260507 0.002699277 -0.002007026 -0.000572726 -0.007524682 0.005258791 0.005190472 -0.001578166 -0.005496455 0.005004071 0.001602057 0.001398762 -0.006575946 0.003009334 -0.006641022 -0.002877821 -0.003893219 -0.004071056 0.002330303 0.005742214 0.009580391 0.010161162 0.010078392 0.033786612 0.006954421 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -857.973598760607 -857.973615689640 -0.000016929033 -857.973615254636 0.000000435004 -857.973615897107 -0.000000642470 -857.973615898688 -0.000000001582 -857.973615899621 -0.000000000933 -857.973615899670 -0.000000000049 -857.973615900 7 8.532408622062e+02 -5.320581014790e+03 1.946241785287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509985. IVT= 250506 IEndB= 250506 NGot= 939524096 MDV= 208640940 LenX= 208640940 LenY= 208564323 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.757865 -18.743067 -9.954075 -9.939567 -9.936718 -9.892619 -9.890830 -9.890675 -9.890662 -9.889940 -9.886278 -9.885094 -9.884328 -9.884063 -9.883989 -9.883059 -9.881402 -9.881091 -9.876887 -9.876151 -0.929865 -0.904171 -0.744851 -0.721078 -0.717091 -0.703819 -0.673871 -0.671016 -0.662612 -0.633484 -0.604340 -0.600500 -0.562356 -0.547018 -0.538341 -0.529186 -0.516031 -0.509251 -0.507921 -0.480777 -0.444894 -0.431987 -0.425460 -0.419203 -0.414751 -0.406855 -0.401973 -0.388370 -0.382013 -0.375388 -0.370643 -0.367417 -0.361407 -0.359695 -0.356276 -0.351453 -0.345525 -0.338882 -0.334792 -0.323647 -0.319344 -0.318301 -0.310857 -0.307393 -0.297317 -0.293285 -0.290721 -0.287398 -0.284840 -0.281504 -0.279916 -0.276625 -0.275942 -0.271784 -0.270456 -0.268471 -0.264550 -0.259852 -0.247808 -0.204878 -0.204136 0.041002 0.070168 0.074363 0.082298 0.086947 0.089901 0.092153 0.094629 0.100508 0.103036 0.109579 0.115043 0.117864 0.120830 0.122558 0.126135 0.132102 0.139974 0.141612 0.147065 0.149628 0.151964 0.155207 0.156298 0.157507 0.161441 0.166511 0.171478 0.173842 0.175242 0.176342 0.177664 0.179470 0.181740 0.184205 0.184521 0.186994 0.195285 0.200601 0.203154 0.210677 0.213017 0.214489 0.217651 0.219616 0.221681 0.226134 0.227312 0.230096 0.235726 0.238665 0.241990 0.248709 0.258080 0.261445 0.264733 0.269892 0.275141 0.279357 0.281212 0.284646 0.290743 0.293515 0.305039 0.312603 0.318134 0.320823 0.323728 0.326849 0.330301 0.331864 0.335717 0.337398 0.343006 0.349552 0.357347 0.362085 0.366332 0.377701 0.386831 0.390837 0.394244 0.410595 0.413653 0.420448 0.426763 0.430512 0.433656 0.437262 0.456624 0.467860 0.480508 0.491200 0.494331 0.502305 0.505278 0.508446 0.524883 0.528136 0.538447 0.546971 0.556445 0.560006 0.572969 0.584482 0.616172 0.638759 0.660406 0.693616 0.708341 0.738571 0.774013 0.806984 0.823947 0.843267 0.857119 0.864636 0.875171 0.884273 0.903145 0.916731 0.926483 0.929476 0.941706 0.951779 0.964755 0.967015 0.985952 0.988619 0.997065 1.000945 1.017985 1.020228 1.024453 1.032229 1.036219 1.054620 1.062976 1.069250 1.081594 1.084155 1.085151 1.086827 1.088706 1.095320 1.103135 1.110878 1.119968 1.131819 1.136548 1.151347 1.164238 1.176853 1.181447 1.190876 1.193842 1.204288 1.226919 1.230106 1.235636 1.248500 1.251490 1.259232 1.280927 1.304981 1.315382 1.338819 1.378393 1.395189 1.410977 1.514968 1.538223 1.552847 1.646480 1.841224 22.460042 22.501856 22.523787 22.536689 22.576167 22.602276 22.603760 22.608987 22.624997 22.650950 22.653035 22.665737 22.681443 22.685439 22.689420 22.703756 22.712039 22.717191 41.492727 41.598063 29.117474 29.119188 15.960862 15.958370 15.959155 15.957704 15.958896 15.955824 15.956825 15.958088 15.956112 15.958884 15.958634 15.958494 15.957274 15.958177 15.957699 15.957458 15.957711 15.957709 2.378784 2.595093 1.412905 1.331508 1.325155 1.380784 1.394534 1.391567 1.576628 1.481010 1.401481 1.410271 1.535048 1.502240 1.378300 1.411839 1.210894 1.195085 1.213609 1.448582 1.273657 1.169147 0.985657 0.934133 1.028946 1.112413 1.000849 1.061645 0.997302 1.183312 1.017787 1.069954 1.111659 1.148743 1.134203 1.207139 1.280372 1.169636 1.216355 1.115071 1.134766 1.197995 1.172945 1.255034 1.191842 1.380475 1.163530 1.161601 1.222312 1.169361 1.192520 1.213488 1.090401 1.189154 1.090790 1.629443 1.812265 1.433143 1.814513 2.217301 2.213715 1.889438 1.038890 1.083369 1.522201 1.020145 1.173419 1.003368 1.086946 1.265115 1.114279 1.186559 1.142235 1.278388 1.138020 1.213473 1.120651 1.418267 1.227493 1.079671 0.993904 1.029770 1.105115 1.036517 1.196436 1.157564 1.185218 1.188250 1.210961 1.336873 1.083922 1.088415 1.153515 1.013186 0.995521 1.133607 0.973784 1.203318 1.207465 1.276679 1.324009 1.248625 1.313737 1.244291 1.377393 1.389757 1.373074 1.411934 1.459903 1.421967 1.381030 1.419874 1.474144 1.500542 1.625657 1.670086 1.497529 1.485710 1.246928 1.235453 1.237678 1.655395 1.348201 1.595175 1.379040 1.223293 1.269544 1.543114 1.389163 1.469255 1.733558 1.466531 1.446068 1.619353 1.692596 1.727542 1.568313 1.841959 1.614445 1.939077 2.158980 2.141716 1.492332 2.138606 1.821861 2.298509 1.933393 2.167806 2.022989 2.025358 1.966514 2.370471 2.324964 2.320331 2.451716 2.241592 2.278509 1.940951 1.988748 2.011766 2.130017 2.049394 1.680737 1.889545 1.750378 2.014255 2.080939 2.032795 2.332325 1.979957 2.154104 2.351901 2.256418 2.126628 2.133436 2.822633 3.085490 3.082382 3.002083 3.038623 2.676508 2.860927 3.066375 2.980788 2.982848 3.038463 2.970851 3.063648 2.982567 2.956954 2.768364 2.893399 2.934493 2.850870 2.573696 2.772790 3.044998 2.716146 2.994144 2.724403 2.587548 2.632038 2.605772 2.577673 2.672373 2.617321 2.633168 2.628008 2.617307 2.740001 2.630011 2.641969 2.684886 2.740517 2.603649 2.639765 2.619403 2.674963 2.747225 2.665652 2.758529 2.678414 2.917009 2.699999 2.818346 2.910730 2.817418 2.787821 2.784315 2.817041 2.929492 2.963735 2.977832 2.978194 4.707139 5.329046 57.415025 57.411157 57.416380 57.417321 57.414857 57.405135 57.400435 57.398492 57.402420 57.391366 57.392284 57.383318 57.382171 57.382604 57.384172 57.380149 57.387095 57.373176 105.852651 105.841848 8.532408622062D+02 PT16702.300S 2017-05-16T06:20:07.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 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-0.06539 -0.04021 -0.11310 1.17429 0.81411 0.72037 0.66226 0.87278 0.88848 0.90154 0.09202 0.16993 0.22385 1.17427 0.81409 0.72139 0.66779 0.89909 0.87574 0.89201 0.16380 0.12051 0.18738 1.17428 0.81411 0.71935 0.68170 0.88340 0.89878 0.88365 0.12147 0.16273 0.16473 1.17427 0.81417 0.72035 0.63462 0.86198 0.88410 0.91531 0.07237 0.15257 0.15921 1.17428 0.81419 0.72122 0.63022 0.88498 0.87056 0.90583 0.12878 0.08771 0.17315 1.17429 0.81419 0.72163 0.63474 0.88131 0.90031 0.87618 0.10662 0.15997 0.13816 1.17432 0.81422 0.72391 0.61738 0.86725 0.88007 0.90153 0.05567 0.14833 0.16659 1.17431 0.81421 0.72358 0.62079 0.88700 0.87249 0.88996 0.12570 0.08862 0.15713 1.17431 0.81422 0.72368 0.61994 0.87828 0.89424 0.87734 0.09477 0.14753 0.12383 1.17440 0.81417 0.74582 0.60370 0.90782 0.84964 0.83476 0.13642 0.11042 0.08404 1.17431 0.81428 0.72407 0.60957 0.86091 0.88236 0.90706 0.07344 0.14447 0.16929 1.17431 0.81427 0.72427 0.60805 0.88602 0.86856 0.89447 0.14580 0.07774 0.16592 1.17431 0.81427 0.72404 0.60932 0.87661 0.89523 0.87769 0.09974 0.14243 0.14643 1.17441 0.81422 0.74351 0.61453 0.84980 0.85370 0.88301 0.13682 0.14920 0.11514 1.17426 0.81436 0.72491 0.68444 0.89398 0.90034 0.90441 0.18748 0.20237 0.21156 1.17426 0.81436 0.72496 0.68436 0.91475 0.87895 0.90493 0.22855 0.16139 0.21095 1.17426 0.81436 0.72495 0.68470 0.88890 0.89850 0.91184 0.18027 0.19883 0.22019 0.51432 0.28811 0.51357 0.27030 0.51411 0.28439 0.51349 0.27249 0.51309 0.26421 0.51519 0.28699 0.51261 0.27405 0.51550 0.27979 0.51597 0.29350 0.51145 0.26270 0.51542 0.27704 0.51532 0.27954 0.51364 0.30318 0.51353 0.30043 0.51363 0.30453 0.51344 0.29814 0.51346 0.29873 0.51335 0.29615 0.51473 0.28090 0.51447 0.29459 0.51368 0.28143 0.51419 0.29273 0.51423 0.29285 0.51413 0.28809 0.51415 0.29009 0.51412 0.29001 0.51288 0.28998 0.51523 0.27869 0.51106 0.28110 0.51134 0.27203 0.51095 0.27870 0.51102 0.28017 0.51088 0.27835 0.51139 0.27331 0.51094 0.27867 0.51126 0.27207 0.51093 0.27828 0.48023 0.16778 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O 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 H H H H H H H H H H -0.350772 -0.450381 0.493678 -0.519616 -0.516090 -0.504196 -0.388954 -0.390919 -0.407384 -0.349271 -0.353809 -0.348147 -0.261193 -0.359751 -0.359410 -0.360072 -0.334330 -0.698107 -0.697457 -0.696802 0.197569 0.216121 0.201498 0.214022 0.222696 0.197816 0.213339 0.204710 0.190527 0.225851 0.207543 0.205138 0.183173 0.186039 0.181836 0.188413 0.187808 0.190500 0.204366 0.190937 0.204897 0.193079 0.192916 0.197780 0.195761 0.195865 0.197137 0.206087 0.207847 0.216639 0.210357 0.208816 0.210763 0.215300 0.210391 0.216668 0.210791 0.351987 0.00000 -8.68071519e-01 -7.53922999e-01 -4.96788665e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2064 -1.9163 -1.2627 3.1835 -139.6890 -129.4651 -131.0430 -3.7470 -6.5900 -5.6932 -6.2900 3.9340 2.3560 -3.7470 -6.5900 -5.6932 -32.5743 -10.0273 19.9267 9.0457 -12.3547 -25.8222 -18.9164 -20.9402 7.4698 -22.1182 -7737.8734 -4466.3635 -2070.3822 2.1893 -59.1601 75.8421 -251.8978 8.1780 -329.1301 -2042.3834 -1725.3168 -1107.9970 -157.7184 2.6497 -36.2085 0 -857.9736159 9.451E-9 1.427E-5 -4.6764587,2.9248198,1.7516389,-2.7858234,-4.8994888,-4.2327828 C01 [X(C18H38O2)] -0.8680715 -0.753923 -0.4967887 @ -0.000035045 -0.000000980 0.000019316 0.000015210 -0.000001271 -0.000007557 0.000051272 -0.000012486 -0.000096967 0.000009728 0.000020510 0.000030686 0.000027808 -0.000013439 -0.000008660 -0.000025393 -0.000018543 -0.000003532 -0.000047274 0.000001825 -0.000013893 -0.000013981 0.000032809 0.000001254 -0.000023148 -0.000001856 0.000009300 0.000012540 -0.000018188 -0.000016912 -0.000014601 -0.000006494 0.000011418 0.000013873 0.000004934 0.000011897 0.000064617 -0.000032723 0.000035759 -0.000008578 0.000015846 -0.000002459 0.000011090 -0.000002376 0.000002964 0.000006140 0.000002113 -0.000010640 0.000000699 0.000008121 -0.000002196 0.000007515 -0.000005468 -0.000006077 -0.000001251 -0.000002367 0.000000932 -0.000004420 -0.000002893 0.000004375 0.000003537 0.000000356 -0.000014047 -0.000015245 0.000001714 -0.000000608 -0.000007538 0.000003895 -0.000000225 -0.000015939 0.000002972 0.000002545 0.000004416 -0.000005074 0.000005371 -0.000000418 -0.000004160 -0.000005382 0.000009002 0.000007600 0.000018877 0.000006932 -0.000007548 0.000008553 0.000004167 0.000002940 0.000001586 -0.000003204 -0.000008027 0.000003280 0.000001959 -0.000003400 -0.000001010 0.000006030 -0.000000661 -0.000007364 -0.000003690 0.000009296 -0.000000394 -0.000003329 0.000002514 -0.000001756 -0.000001653 -0.000001142 0.000005405 0.000006622 0.000004605 -0.000000452 -0.000002164 -0.000000074 -0.000002544 -0.000000217 0.000000288 -0.000001380 -0.000017262 0.000020211 0.000010926 -0.000015495 0.000009434 -0.000012540 0.000001319 0.000001645 -0.000000422 0.000000704 -0.000002504 -0.000002369 -0.000002916 0.000000946 0.000002631 -0.000001550 -0.000003519 0.000007538 -0.000003017 0.000002244 0.000000633 -0.000001277 0.000003070 0.000003573 -0.000001018 -0.000012438 -0.000002559 0.000016457 0.000003551 0.000006011 -0.000002429 0.000002556 -0.000008018 -0.000003262 0.000003656 -0.000007046 -0.000001240 0.000003256 -0.000002137 -0.000002770 0.000003542 0.000006668 0.000001519 -0.000000513 0.000007635 -0.000003621 0.000001506 0.000008635 0.000001712 -0.000001580 -0.000001383 -0.000002337 -0.000001306 -0.000001101 -0.000000707 -0.000000371 -0.000000141 0.000001119 -0.000006555 0.000014004 248.19139999999987 AuxInfo=1/0/N:18,19,20,14,15,16,10,11,12,7,8,9,4,5,6,17,13,3,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/rA:58OOCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s6;s7;s8;s9;s1;s10;s11;s12;s2s13;s14;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000051147 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C18H38O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:18,19,20,14,15,16,10,11,12,7,8,9,4,5,6,17,13,3,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/rA:58OOCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s6;s7;s8;s9;s1;s10;s11;s12;s2s13;s14;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12473.inp" -scrdir="/scratch/" chk=000051147-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 000051147 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 16 16 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 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000588 0.000120 0.080449 0.022730 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.253184e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1663.1247568738 276 632 276 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F C18H38O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:18,19,20,14,15,16,10,11,12,7,8,9,4,5,6,17,13,3,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/rA:58OOCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s6;s7;s8;s9;s1;s10;s11;s12;s2s13;s14;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2288257 0.1541352 0.1222831 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= 19306 NPrTT= 94062 LenC2= 16378 LenP2D= 48750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.23D-03 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= 255 256 260 260 260 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -857.405608955652 -857.576692159468 -0.171083203816 -857.959424435752 -0.382732276284 -857.966119082521 -0.006694646770 -857.973013904513 -0.006894821992 -857.973117311163 -0.000103406649 -857.973131059851 -0.000013748689 -857.973535000791 -0.000403940940 -857.973535559348 -0.000000558557 -857.973535593980 -0.000000034632 -857.973535704057 -0.000000110078 -857.973535707472 -0.000000003414 -857.973535707979 -0.000000000507 -857.973535708010 -0.000000000031 -857.973535708011 0.000000000000 -857.973535708 15 8.532412468197e+02 -5.320581376218e+03 1.946241836816e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510457. IVT= 250978 IEndB= 250978 NGot= 939524096 MDV= 208640468 LenX= 208640468 LenY= 208563851 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523236 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741276134. 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 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 1.65D+02 1.46D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 2.32D+01 4.45D-01. 174 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 3.82D-02 1.99D-02. 172 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 6.07D-06 1.59D-04. 59 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 1.74D-10 9.92D-07. 3 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 7.08D-15 9.52D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 756 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.056 1.732 201.685 1.410 -0.172 189.254 306.377 3.849 302.694 5.637 -0.423 309.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6063.500S 2017-05-16T06:45:47.000+02:00 -18.75784 -18.74306 -9.95405 -9.93957 -9.93672 -9.89262 -9.89083 -9.89067 -9.89065 -9.88994 -9.88627 -9.88510 -9.88432 -9.88406 -9.88399 -9.88308 -9.88140 -9.88111 -9.87690 -9.87615 -0.92986 -0.90417 -0.74484 -0.72108 -0.71710 -0.70382 -0.67387 -0.67102 -0.66262 -0.63348 -0.60434 -0.60050 -0.56235 -0.54702 -0.53834 -0.52919 -0.51603 -0.50925 -0.50793 -0.48077 -0.44489 -0.43198 -0.42546 -0.41919 -0.41475 -0.40685 -0.40198 -0.38837 -0.38201 -0.37539 -0.37065 -0.36743 -0.36141 -0.35969 -0.35628 -0.35146 -0.34553 -0.33888 -0.33479 -0.32365 -0.31934 -0.31830 -0.31086 -0.30739 -0.29732 -0.29328 -0.29072 -0.28740 -0.28484 -0.28150 -0.27992 -0.27662 -0.27594 -0.27178 -0.27046 -0.26847 -0.26455 -0.25985 -0.24780 -0.20487 -0.20412 0.04101 0.07017 0.07436 0.08231 0.08695 0.08989 0.09215 0.09462 0.10051 0.10305 0.10957 0.11504 0.11787 0.12082 0.12255 0.12613 0.13210 0.13997 0.14160 0.14705 0.14962 0.15196 0.15520 0.15629 0.15750 0.16143 0.16650 0.17147 0.17385 0.17524 0.17634 0.17766 0.17947 0.18174 0.18420 0.18452 0.18699 0.19528 0.20060 0.20316 0.21068 0.21301 0.21450 0.21765 0.21961 0.22168 0.22613 0.22730 0.23009 0.23572 0.23866 0.24200 0.24870 0.25808 0.26144 0.26473 0.26988 0.27514 0.27935 0.28122 0.28464 0.29072 0.29351 0.30504 0.31260 0.31813 0.32081 0.32372 0.32684 0.33030 0.33185 0.33571 0.33741 0.34301 0.34956 0.35734 0.36208 0.36633 0.37770 0.38683 0.39084 0.39425 0.41059 0.41366 0.42044 0.42678 0.43049 0.43364 0.43726 0.45664 0.46785 0.48050 0.49121 0.49434 0.50230 0.50527 0.50845 0.52489 0.52812 0.53849 0.54694 0.55644 0.56001 0.57299 0.58446 0.61613 0.63874 0.66040 0.69359 0.70834 0.73856 0.77403 0.80703 0.82397 0.84329 0.85711 0.86463 0.87516 0.88428 0.90315 0.91675 0.92648 0.92948 0.94171 0.95177 0.96474 0.96701 0.98596 0.98860 0.99707 1.00095 1.01799 1.02022 1.02446 1.03225 1.03622 1.05463 1.06298 1.06925 1.08159 1.08416 1.08515 1.08683 1.08870 1.09532 1.10313 1.11088 1.11997 1.13182 1.13655 1.15135 1.16425 1.17684 1.18146 1.19089 1.19385 1.20429 1.22695 1.23011 1.23563 1.24851 1.25153 1.25925 1.28093 1.30500 1.31537 1.33883 1.37841 1.39519 1.41100 1.51499 1.53825 1.55286 1.64648 1.84122 22.46004 22.50186 22.52378 22.53669 22.57617 22.60227 22.60376 22.60899 22.62500 22.65095 22.65304 22.66574 22.68144 22.68544 22.68943 22.70376 22.71205 22.71720 41.49273 41.59809 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O 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 H H H H H H H H H H -0.350632 -0.450356 0.494009 -0.520194 -0.515217 -0.504566 -0.388831 -0.391652 -0.407069 -0.349242 -0.353925 -0.348170 -0.261571 -0.359683 -0.359234 -0.360037 -0.334291 -0.698128 -0.697618 -0.696799 0.197598 0.216186 0.201239 0.213910 0.222816 0.197809 0.213317 0.204713 0.190670 0.225976 0.207402 0.205103 0.183163 0.186030 0.181913 0.188470 0.187799 0.190504 0.204448 0.191030 0.204888 0.193068 0.192899 0.197777 0.195754 0.195852 0.197147 0.206095 0.207848 0.216634 0.210348 0.208863 0.210807 0.215318 0.210392 0.216663 0.210791 0.351960 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 O O C C C C C C C C C C C C C C C C C C -0.350632 -0.098397 0.494009 -0.106410 -0.100068 -0.083941 0.029200 0.024995 0.005436 0.019951 0.016458 0.030134 0.133908 0.038273 0.031443 0.031570 0.068951 -0.063298 -0.062630 -0.058952 0.00000 -8.42571375e-01 -8.73296866e-01 -3.09966607e-01 2.25055539e+02 1.73210098e+00 2.01684726e+02 1.40994991e+00 -1.72251930e-01 1.89254101e+02 -19.8474 -14.5804 -8.3410 -0.0004 0.0006 0.0008 12.7147 14.6914 23.6800 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.2590 -9.2469 23.0317 29.1634 36.8564 39.5486 48.8680 51.9359 58.3682 86.7003 89.0052 100.2897 106.7799 117.2398 122.7222 137.1903 143.0736 149.7838 160.4884 190.0682 217.7461 226.3018 235.2071 236.0485 239.7016 253.8372 276.7462 291.9124 324.3119 348.3619 362.6141 393.0525 425.2192 442.4694 458.8406 497.7757 520.5977 542.7732 617.8691 721.0880 724.5697 726.0779 730.1045 749.5268 751.6822 757.2400 807.8719 823.0802 838.1449 861.5032 876.4570 890.3150 891.3770 900.2149 917.6627 933.7542 955.1018 981.1808 995.5007 999.2938 1007.1766 1013.7357 1025.7230 1044.5529 1047.6940 1058.4826 1067.8151 1072.4394 1076.8488 1080.9879 1086.1675 1093.2469 1102.4273 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