Gaussian 09 GINC-KIMIK2131 CBGUSER 000035460 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 320.27719999999977 0 1 AuxInfo=1/0/N:19,17,15,13,11,9,7,5,6,8,10,12,14,23,16,21,24,20,18,22,2,3,4,1/E:(22,23)/CRV:14.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:58SOO1O1CCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s1s20;s21;s22s23;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;s19;s19;s19;s20;s21;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25151.inp" -scrdir="/scratch/" chk=000035460.chk nprocshared=8 mem=31GB #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 000035460 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 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 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 R58 1 1 1 1 2 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 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 23 23 24 2 3 4 22 58 6 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 15 41 42 16 43 44 17 45 46 18 47 48 19 49 50 20 21 51 52 53 22 54 23 55 24 24 56 57 1.6349 1.4556 1.4546 1.7462 0.9859 1.5299 1.5316 1.097 1.0971 1.5303 1.0966 1.0966 1.532 1.0974 1.0973 1.5304 1.0967 1.0969 1.5319 1.0973 1.0971 1.53 1.0965 1.0967 1.5318 1.0973 1.0973 1.5333 1.097 1.0971 1.53 1.097 1.097 1.5337 1.0981 1.0979 1.5293 1.0967 1.0966 1.5081 1.0978 1.0978 1.5205 1.0962 1.0962 1.3949 1.3948 1.0946 1.0945 1.0947 1.3947 1.0869 1.3948 1.0868 1.3949 1.3948 1.0861 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 6 6 6 7 7 25 5 5 5 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 10 10 10 14 14 39 11 11 11 15 15 41 12 12 12 16 16 43 13 13 13 17 17 45 14 14 14 18 18 47 15 15 15 19 19 49 16 16 20 17 17 17 51 51 52 18 18 22 18 18 23 1 1 20 21 21 24 22 22 23 1 1 1 1 1 1 2 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 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 4 22 4 22 22 58 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 16 43 44 43 44 44 17 45 46 45 46 46 18 47 48 47 48 48 19 49 50 49 50 50 20 21 21 51 52 53 52 53 53 22 54 54 23 55 55 20 24 24 24 56 56 23 57 57 106.9549 108.0871 105.2244 120.6595 107.9861 106.9429 115.2356 113.4314 109.3718 109.3146 108.9244 108.8292 106.7517 111.201 109.4208 109.5766 109.6803 109.6882 107.1862 115.7125 108.5651 108.8254 108.5572 108.46 106.3235 111.3186 109.6473 109.4817 109.6304 109.5051 107.1646 115.6478 108.4548 108.7642 108.4766 108.7643 106.3416 111.1727 109.7324 109.6552 109.6075 109.3919 107.1945 115.6886 108.4091 108.612 108.8427 108.5612 106.3328 113.4632 109.539 109.1365 108.8079 108.9019 106.7742 113.41 108.9145 108.864 109.4167 109.2563 106.7635 115.3786 108.7332 108.5055 108.7147 109.1352 105.9647 111.2203 109.425 109.5791 109.6876 109.6772 107.1623 113.9332 109.3768 109.4648 109.0668 109.2927 105.3522 111.4892 109.8489 109.8878 109.2256 109.0544 107.2332 120.0118 119.9831 120.005 111.0031 110.2595 110.9906 108.0798 108.3124 108.0898 119.9955 119.3912 120.611 120.003 120.6849 119.3119 120.0169 119.9852 119.9979 119.9908 120.0017 120.0074 120.0078 121.3278 118.6626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 22 2 2 3 3 4 4 7 7 7 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 5 5 5 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 10 10 10 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 12 12 12 43 43 43 44 44 44 13 13 13 45 45 45 46 46 46 14 14 47 47 48 48 15 15 15 49 49 49 50 50 50 16 16 21 21 16 16 20 20 18 18 54 54 18 18 55 55 1 1 20 20 21 21 56 56 1 1 1 1 1 1 1 1 1 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 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 2 2 2 22 22 22 22 22 22 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 58 58 58 20 24 20 24 20 24 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 16 43 44 16 43 44 16 43 44 17 45 46 17 45 46 17 45 46 18 47 48 18 47 48 18 47 48 19 49 50 19 49 50 19 49 50 20 21 20 21 20 21 51 52 53 51 52 53 51 52 53 22 54 22 54 23 55 23 55 1 24 1 24 24 56 24 56 23 57 23 57 22 57 22 57 64.9795 -66.3501 179.6582 -89.9847 89.9973 23.9758 -156.0422 155.2273 -24.7907 -179.7199 -58.4031 58.849 58.473 179.7898 -62.9581 -58.0766 63.2402 -179.5077 179.1159 -58.5845 56.7402 -58.8277 63.4718 178.7965 57.2018 179.5013 -65.174 178.6619 -59.8548 57.4477 57.4971 178.9803 -63.7172 -59.9722 61.5111 178.8136 177.7374 55.6746 -59.58 55.4337 -66.6291 178.1163 -59.6931 178.2441 62.9894 -178.6108 59.9732 -57.5174 59.8961 -61.5199 -179.0105 -57.4103 -178.8262 63.6832 -177.377 60.0874 -55.0523 -55.3259 -177.8615 66.9988 59.9405 -62.5951 -177.7348 178.7265 56.9256 -59.6444 -59.7845 178.4146 61.8445 57.4788 -64.3221 179.1078 -178.0444 59.8632 -56.1941 -55.7389 -177.8313 66.1114 59.6039 -62.4885 -178.5458 176.3196 53.9167 -60.9036 -61.4728 176.1244 61.3041 54.5595 -67.8433 177.3364 -179.7667 58.892 -58.3351 -57.9541 -179.2954 63.4775 58.6021 -62.7392 -179.9663 177.6545 55.3135 -59.645 -59.9328 177.7262 62.7677 55.2131 -67.1279 177.9136 -178.441 60.3369 -57.4082 -57.2533 -178.4755 63.7794 60.1847 -61.0374 -178.7825 90.0078 -89.9937 -147.4811 32.5174 -32.7869 147.2116 60.3376 -179.9228 -60.1787 -178.078 -58.3383 61.4058 -61.1803 58.5594 178.3035 179.9886 -0.5624 -0.0099 179.4391 -179.996 0.1537 0.0026 -179.8478 179.9936 0.0116 0.5514 -179.4306 0.0031 -179.8561 179.8555 -0.0037 -179.9879 -0.4853 -0.0059 179.4967 -0.0015 -179.5172 179.8577 0.342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 333 348 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= 23436 NPrTT= 115086 LenC2= 14316 LenP2D= 43201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.86D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00334 0.00335 0.00342 0.00347 0.00353 0.00365 0.00367 0.00367 0.00376 0.00385 0.00431 0.00498 0.00668 0.01077 0.01549 0.01780 0.02032 0.02151 0.02153 0.02157 0.02159 0.02160 0.02180 0.02467 0.03436 0.03438 0.03446 0.03452 0.03458 0.03460 0.03465 0.03475 0.03482 0.03541 0.03679 0.04047 0.04622 0.04782 0.04796 0.04796 0.04799 0.04806 0.04807 0.04811 0.04814 0.04816 0.04816 0.04871 0.04943 0.05459 0.05539 0.05621 0.08322 0.08402 0.08445 0.08449 0.08454 0.08458 0.08460 0.08462 0.08464 0.08469 0.08483 0.08502 0.09280 0.10452 0.12196 0.12253 0.12277 0.12284 0.12290 0.12296 0.12298 0.12299 0.12301 0.12309 0.12346 0.12485 0.12894 0.13224 0.13668 0.15778 0.15993 0.15998 0.16000 0.16004 0.16016 0.16045 0.16352 0.18653 0.19972 0.21595 0.21820 0.21906 0.21908 0.21910 0.21910 0.21912 0.21913 0.21926 0.21943 0.22043 0.22091 0.22110 0.22710 0.22984 0.23411 0.24166 0.24992 0.25807 0.27525 0.29091 0.29165 0.29246 0.29268 0.29276 0.29366 0.29393 0.29408 0.29440 0.29442 0.29522 0.30037 0.31227 0.32148 0.33892 0.33912 0.33918 0.33939 0.33971 0.33980 0.33983 0.33997 0.34000 0.34008 0.34010 0.34013 0.34016 0.34022 0.34030 0.34047 0.34051 0.34055 0.34058 0.34062 0.34080 0.34091 0.34099 0.34115 0.34158 0.34264 0.34280 0.34347 0.35132 0.35175 0.35229 0.35264 0.37608 0.42302 0.42660 0.45917 0.46417 0.46645 0.48549 0.50270 0.61022 0.93620 RFO step: Lambda=-4.42303942D-08. 1 2 3 0.00149456 0.00000173 0.00000000 0.00000082 0.00000000 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 R58 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 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 3.51789 3.05846 3.05797 3.54201 1.89280 2.92033 2.92032 2.09797 2.09821 2.92025 2.09807 2.09794 2.92035 2.09806 2.09815 2.92057 2.09778 2.09814 2.92036 2.09809 2.09822 2.92034 2.09743 2.09773 2.92054 2.09820 2.09810 2.91871 2.09823 2.09770 2.92035 2.09826 2.09829 2.93948 2.09473 2.09542 2.92132 2.09835 2.09823 2.87070 2.09280 2.09179 2.91794 2.09630 2.09634 2.68069 2.68444 2.09101 2.08943 2.09105 2.64880 2.07012 2.67004 2.07230 2.65070 2.67142 2.06878 2.06741 1.88947 1.89095 1.67266 2.10079 1.92968 1.93048 1.87238 1.97824 1.90701 1.90734 1.90733 1.90591 1.85389 1.97856 1.90667 1.90687 1.90625 1.90755 1.85380 1.97899 1.90722 1.90620 1.90693 1.90664 1.85367 1.97689 1.90778 1.90587 1.90697 1.90800 1.85432 1.97870 1.90699 1.90709 1.90710 1.90613 1.85368 1.97674 1.90686 1.90702 1.90814 1.90684 1.85424 1.97907 1.90636 1.90710 1.90668 1.90694 1.85350 1.97216 1.90698 1.90875 1.91006 1.90731 1.85489 1.97909 1.90693 1.90697 1.90688 1.90625 1.85352 1.96603 1.91403 1.91492 1.90505 1.90472 1.85579 1.97879 1.90778 1.90827 1.90564 1.90580 1.85337 1.95966 1.89600 1.89747 1.91970 1.92216 1.86622 1.97247 1.90507 1.90494 1.91188 1.91174 1.85395 2.10369 2.11535 2.06342 1.93661 1.94729 1.93671 1.88143 1.87766 1.88135 2.06514 2.11606 2.10184 2.12544 2.07492 2.08277 2.05255 2.05325 2.17711 2.10072 2.09711 2.08535 2.03453 2.11384 2.13466 1.15994 -1.14535 -3.13492 -1.57321 1.59217 0.38168 -2.73613 2.75326 -0.36455 -3.11875 -0.98863 1.03248 1.03288 -3.12018 -1.09907 -0.98878 1.14134 -3.12073 -3.13205 -1.00034 1.02054 -1.00068 1.13103 -3.13127 1.02036 -3.13111 -1.11023 -3.12506 -0.99433 1.02746 1.02776 -3.12469 -1.10290 -0.99349 1.13724 -3.12415 -3.12674 1.02490 -0.99636 1.02457 -1.10697 -3.12823 -0.99639 -3.12794 1.13399 -3.11029 1.04143 -0.98038 1.04171 -1.08975 -3.11156 -0.98081 -3.11228 1.14910 -3.13598 1.01640 -1.00430 -1.00449 -3.13530 1.12718 1.01629 -1.11451 -3.13522 -3.11479 1.03750 -0.98615 -0.98405 -3.11495 1.14460 1.03838 -1.09251 -3.11615 -3.13151 1.02019 -1.00079 -1.00088 -3.13237 1.12984 1.01992 -1.11157 -3.13255 -3.10818 1.04964 -0.98260 -0.97901 -3.10438 1.14657 1.04555 -1.07982 -3.11205 -3.13794 1.01493 -1.00707 -1.00642 -3.13674 1.12445 1.01413 -1.11619 -3.13819 -3.11844 1.03766 -0.98722 -0.98800 -3.11508 1.14322 1.03339 -1.09369 -3.11857 -3.13476 1.01636 -1.00297 -1.00325 -3.13531 1.12855 1.01618 -1.11588 -3.13521 1.59257 -1.50749 -2.57709 0.60604 -0.52456 2.65857 1.04792 -3.13694 -1.03862 -3.10703 -1.00869 1.08962 -1.08006 1.01827 3.11658 -3.10090 0.05912 0.00037 -3.12280 3.10437 -0.04791 0.00338 3.13428 -3.11823 -0.00227 0.00510 3.12106 -0.00540 3.13377 -3.13626 0.00291 3.11631 -0.00696 0.00036 -3.12291 0.00343 3.12646 -3.13576 -0.01273 -0.00003 0.00007 0.00008 0.00007 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 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0.00014 -0.00077 -0.00070 -0.00074 -0.00068 -0.00062 -0.00066 -0.00069 -0.00063 -0.00067 0.00021 0.00022 0.00021 0.00019 0.00021 0.00019 0.00022 0.00024 0.00022 0.00031 0.00024 0.00027 0.00029 0.00023 0.00025 0.00027 0.00020 0.00023 0.00002 0.00004 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00004 0.00001 0.00281 0.00285 0.00282 0.00287 0.00282 0.00287 0.00007 0.00007 0.00006 0.00006 0.00006 0.00005 0.00007 0.00007 0.00006 0.00002 -0.00007 -0.00003 -0.00012 0.00003 0.00002 0.00008 0.00006 -0.00008 -0.00006 0.00001 0.00003 -0.00004 -0.00005 -0.00002 -0.00003 0.00012 0.00004 0.00010 0.00002 -0.00004 0.00004 -0.00004 0.00004 3.51817 3.05852 3.05807 3.54240 1.89279 2.92033 2.92031 2.09796 2.09819 2.92025 2.09806 2.09792 2.92034 2.09805 2.09815 2.92059 2.09776 2.09812 2.92034 2.09808 2.09820 2.92034 2.09741 2.09771 2.92055 2.09819 2.09809 2.91870 2.09822 2.09769 2.92035 2.09824 2.09828 2.93951 2.09472 2.09542 2.92132 2.09833 2.09822 2.87069 2.09282 2.09176 2.91796 2.09627 2.09632 2.68070 2.68443 2.09100 2.08943 2.09103 2.64878 2.07009 2.67003 2.07230 2.65061 2.67147 2.06878 2.06740 1.88960 1.89100 1.67247 2.10067 1.92970 1.93058 1.87236 1.97821 1.90701 1.90736 1.90731 1.90593 1.85389 1.97857 1.90667 1.90684 1.90626 1.90754 1.85381 1.97904 1.90721 1.90621 1.90689 1.90664 1.85367 1.97688 1.90776 1.90590 1.90696 1.90800 1.85433 1.97866 1.90699 1.90709 1.90711 1.90614 1.85369 1.97672 1.90682 1.90704 1.90811 1.90689 1.85425 1.97911 1.90635 1.90708 1.90667 1.90692 1.85351 1.97221 1.90702 1.90869 1.91007 1.90727 1.85490 1.97906 1.90693 1.90698 1.90689 1.90626 1.85354 1.96605 1.91404 1.91495 1.90499 1.90471 1.85580 1.97879 1.90777 1.90826 1.90563 1.90580 1.85339 1.95966 1.89598 1.89748 1.91976 1.92212 1.86620 1.97247 1.90507 1.90495 1.91187 1.91173 1.85397 2.10372 2.11531 2.06344 1.93661 1.94730 1.93672 1.88141 1.87766 1.88133 2.06506 2.11603 2.10196 2.12545 2.07495 2.08274 2.05247 2.05321 2.17724 2.10073 2.09711 2.08535 2.03445 2.11396 2.13462 1.16082 -1.14445 -3.13407 -1.57322 1.59213 0.38173 -2.73610 2.75325 -0.36458 -3.11946 -0.98931 1.03180 1.03221 -3.12082 -1.09971 -0.98947 1.14068 -3.12140 -3.13220 -1.00052 1.02037 -1.00085 1.13083 -3.13147 1.02020 -3.13130 -1.11042 -3.12501 -0.99432 1.02749 1.02779 -3.12470 -1.10289 -0.99348 1.13721 -3.12416 -3.12689 1.02476 -0.99652 1.02444 -1.10710 -3.12838 -0.99651 -3.12805 1.13386 -3.11134 1.04047 -0.98136 1.04071 -1.09067 -3.11250 -0.98182 -3.11321 1.14815 -3.13602 1.01635 -1.00435 -1.00455 -3.13536 1.12713 1.01626 -1.11455 -3.13525 -3.11498 1.03724 -0.98640 -0.98432 -3.11528 1.14427 1.03814 -1.09282 -3.11646 -3.13136 1.02035 -1.00065 -1.00072 -3.13220 1.12999 1.02007 -1.11142 -3.13241 -3.10894 1.04893 -0.98334 -0.97969 -3.10499 1.14592 1.04486 -1.08045 -3.11272 -3.13773 1.01515 -1.00686 -1.00623 -3.13653 1.12465 1.01435 -1.11596 -3.13797 -3.11813 1.03791 -0.98695 -0.98770 -3.11485 1.14347 1.03366 -1.09348 -3.11834 -3.13473 1.01641 -1.00295 -1.00324 -3.13529 1.12854 1.01621 -1.11584 -3.13520 1.59537 -1.50464 -2.57427 0.60891 -0.52174 2.66144 1.04799 -3.13687 -1.03856 -3.10696 -1.00863 1.08967 -1.07999 1.01834 3.11665 -3.10089 0.05904 0.00033 -3.12292 3.10441 -0.04790 0.00346 3.13435 -3.11831 -0.00233 0.00510 3.12108 -0.00545 3.13372 -3.13628 0.00288 3.11643 -0.00692 0.00046 -3.12289 0.00339 3.12650 -3.13579 -0.01268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000008 0.007362 0.001495 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.011512e-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 R55 R56 R57 R58 1 1 1 1 2 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 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 23 23 24 2 3 4 22 58 6 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 15 41 42 16 43 44 17 45 46 18 47 48 19 49 50 20 21 51 52 53 22 54 23 55 24 24 56 57 1.8616 1.6185 1.6182 1.8743 1.0016 1.5454 1.5454 1.1102 1.1103 1.5453 1.1103 1.1102 1.5454 1.1102 1.1103 1.5455 1.1101 1.1103 1.5454 1.1103 1.1103 1.5454 1.1099 1.1101 1.5455 1.1103 1.1103 1.5445 1.1103 1.1101 1.5454 1.1103 1.1104 1.5555 1.1085 1.1089 1.5459 1.1104 1.1103 1.5191 1.1075 1.1069 1.5441 1.1093 1.1093 1.4186 1.4205 1.1065 1.1057 1.1065 1.4017 1.0955 1.4129 1.0966 1.4027 1.4137 1.0948 1.094 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 6 6 6 7 7 25 5 5 5 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 10 10 10 14 14 39 11 11 11 15 15 41 12 12 12 16 16 43 13 13 13 17 17 45 14 14 14 18 18 47 15 15 15 19 19 49 16 16 20 17 17 17 51 51 52 18 18 22 18 18 23 1 1 20 21 21 24 22 22 23 1 1 1 1 1 1 2 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 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 4 22 4 22 22 58 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 16 43 44 43 44 44 17 45 46 45 46 46 18 47 48 47 48 48 19 49 50 49 50 50 20 21 21 51 52 53 52 53 53 22 54 54 23 55 55 20 24 24 24 56 56 23 57 57 108.2589 108.3432 95.8365 120.3663 110.5623 110.6084 107.2792 113.3448 109.2638 109.2827 109.2818 109.2007 106.2199 113.3629 109.244 109.2556 109.2199 109.2946 106.2151 113.388 109.2756 109.2174 109.2592 109.2425 106.2073 113.2672 109.308 109.1984 109.2615 109.3204 106.2445 113.3711 109.2622 109.2682 109.2685 109.2131 106.208 113.259 109.2548 109.2641 109.3285 109.254 106.2399 113.3921 109.2264 109.2685 109.2448 109.2594 106.1979 112.9965 109.262 109.3635 109.4384 109.2807 106.2776 113.3933 109.2591 109.2616 109.256 109.2203 106.1989 112.6452 109.6656 109.7169 109.1515 109.1324 106.3287 113.376 109.308 109.3356 109.1853 109.1942 106.1904 112.2802 108.6331 108.7172 109.9905 110.1319 106.9263 113.0144 109.1524 109.145 109.5428 109.5349 106.2235 120.5327 121.2005 118.2254 110.9597 111.5712 110.9655 107.7977 107.5819 107.7936 118.3236 121.2414 120.4265 121.779 118.8843 119.3339 117.6027 117.6428 124.739 120.3626 120.1557 119.4816 116.5698 121.1143 122.3072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 22 2 2 3 3 4 4 7 7 7 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 5 5 5 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 10 10 10 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 12 12 12 43 43 43 44 44 44 13 13 13 45 45 45 46 46 46 14 14 47 47 48 48 15 15 15 49 49 49 50 50 50 16 16 21 21 16 16 20 20 18 18 54 54 18 18 55 55 1 1 20 20 21 21 56 1 1 1 1 1 1 1 1 1 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 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 2 2 2 22 22 22 22 22 22 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 58 58 58 20 24 20 24 20 24 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 16 43 44 16 43 44 16 43 44 17 45 46 17 45 46 17 45 46 18 47 48 18 47 48 18 47 48 19 49 50 19 49 50 19 49 50 20 21 20 21 20 21 51 52 53 51 52 53 51 52 53 22 54 22 54 23 55 23 55 1 24 1 24 24 56 24 56 23 57 23 57 22 57 22 66.4597 -65.6238 -179.6179 -90.1381 91.2244 21.8688 -156.7687 157.7502 -20.8874 -178.6914 -56.6442 59.1568 59.1798 -178.773 -62.972 -56.6531 65.3942 -178.8048 -179.4534 -57.3154 58.4725 -57.3346 64.8034 -179.4087 58.4626 -179.3994 -63.6115 -179.0529 -56.9709 58.8691 58.8865 -179.0316 -63.1916 -56.9228 65.1592 -179.0009 -179.1492 58.7222 -57.0874 58.7037 -63.4249 -179.2345 -57.0891 -179.2177 64.9727 -178.2065 59.6698 -56.1716 59.6856 -62.4381 -178.2795 -56.1965 -178.3202 65.8383 -179.6782 58.2355 -57.5424 -57.5531 -179.6394 64.5828 58.2294 -63.8569 -179.6348 -178.4645 59.4441 -56.502 -56.3819 -178.4733 65.5806 59.4951 -62.5963 -178.5425 -179.4221 58.4525 -57.3408 -57.346 -179.4714 64.7353 58.437 -63.6884 -179.4817 -178.0855 60.1397 -56.2986 -56.0931 -177.8679 65.6938 59.9055 -61.8692 -178.3075 -179.7906 58.1511 -57.7007 -57.6635 -179.7218 64.4264 58.1051 -63.9532 -179.805 -178.6735 59.4537 -56.5638 -56.608 -178.4808 65.5017 59.2091 -62.6637 -178.6811 -179.6085 58.2333 -57.4657 -57.4819 -179.6401 64.6609 58.2229 -63.9353 -179.6343 91.2473 -86.3728 -147.6566 34.7233 -30.0549 152.325 60.0412 -179.7331 -59.5088 -178.0195 -57.7938 62.4305 -61.8829 58.3428 178.5671 -177.6686 3.3871 0.021 -178.9233 177.8674 -2.7453 0.1939 179.5812 -178.6612 -0.1299 0.2921 178.8233 -0.3096 179.5516 -179.6942 0.1669 178.5513 -0.3986 0.0206 -178.9293 0.1965 179.1328 -179.6655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 320.27719999999977 AuxInfo=1/0/N:19,17,15,13,11,9,7,5,6,8,10,12,14,23,16,21,24,20,18,22,2,3,4,1/E:(22,23)/CRV:14.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:58SOO1O1CCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s1s20;s21;s22s23;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;s19;s19;s19;s20;s21;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6770814 0.0287413 0.0281000 -9.93280 -9.93269 -9.93110 -9.92696 -9.92546 -9.90511 -9.89615 -9.88947 -9.88593 -9.88337 -9.88145 -9.87989 -9.87952 -9.87850 -9.87790 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-0.09793 0.03614 -0.06261 0.07986 0.03427 0.02480 0.00662 0.00283 0.09355 0.01936 0.09237 0.11890 -0.00058 0.07017 -0.04124 -0.03095 0.02715 -0.01798 -0.14281 -0.07117 -0.05390 -0.07867 0.08885 0.05754 0.05268 0.03549 -0.00088 -0.06947 0.03779 0.01833 -0.06770 -0.10161 0.24421 0.07967 -0.27957 0.01127 1.65390 -0.68443 0.42209 0.07054 -0.01243 -0.05415 -0.06030 -0.13719 -0.41684 -0.73877 -0.04798 0.11755 0.10463 0.05676 -0.08696 0.04591 0.03688 -0.06599 -0.02892 -0.15672 0.05607 -0.12630 0.03957 0.03569 0.23762 -0.12834 0.01539 -0.08760 0.12066 -0.01758 -0.02846 -0.07594 0.03029 -0.00467 0.01868 0.03379 0.00808 0.02153 0.03365 0.05271 0.00153 0.02199 -0.00684 0.00340 0.00327 0.01752 0.01951 0.02066 -0.00013 -0.06645 0.02746 0.12069 -0.01452 -0.21060 -0.02243 -0.08384 0.02632 -0.02738 -0.01609 -0.03567 -0.00852 -0.15661 -0.14343 -0.03591 0.00134 -0.09266 -0.01613 0.00175 0.00428 0.00577 0.00871 -0.00014 -0.00114 -0.00235 -0.00454 0.00806 -0.00839 -0.00632 -0.00540 0.00299 0.00515 -0.00044 -0.00016 -0.00056 -0.00011 -0.00846 -0.05209 0.00140 0.01052 -0.01933 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 -3.7774 -2.1864 -1.8166 4.7275 -205.0121 -144.8864 -160.3616 -11.1179 -18.3763 -1.1676 -34.9254 25.2003 9.7251 -11.1179 -18.3763 -1.1676 -445.5245 -8.3443 -5.9258 78.0250 -97.1440 -136.8185 -11.0812 -26.4208 -31.5332 -32.8098 -52558.3438 -1363.9393 -665.4122 -638.2057 -1396.9994 75.3728 -53.0072 -81.4055 16.3976 -7408.9108 -8012.1651 -395.8523 -106.1044 -248.0641 -163.1271 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.27719999999977 AuxInfo=1/0/N:19,17,15,13,11,9,7,5,6,8,10,12,14,23,16,21,24,20,18,22,2,3,4,1/E:(22,23)/CRV:14.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:58SOO1O1CCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s1s20;s21;s22s23;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;s19;s19;s19;s20;s21;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6334987 0.0281563 0.0275646 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= 271 274 274 274 274 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 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= 23436 NPrTT= 115086 LenC2= 14216 LenP2D= 42716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 9.27D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 266 267 267 267 268 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1403.67555524029 -1403.78929891254 -0.113743672247 -1404.35300403549 -0.563705122950 -1402.79745574377 1.555548291719 -1404.43675245303 -1.639296709266 -1404.59531560116 -0.158563148123 -1404.59878503546 -0.003469434306 -1404.59904847769 -0.000263442228 -1404.59921296171 -0.000164484021 -1404.59922194166 -0.000008979947 -1404.59924738566 -0.000025444004 -1404.59924664144 0.000000744228 -1404.59924781147 -0.000001170034 -1404.59924787951 -0.000000068042 -1404.59924792582 -0.000000046309 -1404.59924793151 -0.000000005689 -1404.59924793160 -0.000000000094 -1404.59924793163 -0.000000000023 -1404.59924793166 -0.000000000029 -1404.59924793 19 1.400714976389e+03 -7.222984507168e+03 2.450058939118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1270578747. IVT= 322658 IEndB= 322658 NGot= 4160749568 MDV= 2906098170 LenX= 2906098170 LenY= 2905997873 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= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.48616317e+00 -8.60204405e-01 -7.14709699e-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 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.053973863 -0.047111726 -0.036537500 -0.036583645 0.042157407 -0.067659489 -0.045614775 0.067816220 0.150367632 0.166615027 -0.031555752 -0.030329856 -0.007415884 0.001141750 -0.001902910 -0.004286173 -0.003960810 0.007232872 -0.003142856 0.003402269 -0.004872851 0.001196782 0.005340942 -0.009412033 -0.000633967 -0.003148832 0.007307323 0.003250301 -0.005379091 0.006746392 0.004378627 0.002329925 -0.004544908 0.008216535 0.000691700 0.000354109 0.007591649 -0.000605245 -0.001175552 -0.002026177 0.003475072 -0.005356222 0.002976537 -0.004823760 0.007772580 -0.000467598 -0.003265654 0.007537382 0.000236749 0.002751327 -0.005026643 -0.016610554 -0.003714999 0.010404468 -0.006477552 -0.000032038 0.001490514 -0.001579712 0.011638530 0.003411346 0.001923061 -0.007020442 -0.006519481 -0.031061923 -0.032148441 -0.016562913 0.002206478 -0.006159936 -0.003658863 0.014721306 0.001819895 -0.010824893 0.000367353 0.002166116 0.008119037 -0.000057471 -0.008294201 0.001770198 0.000513051 -0.002291361 -0.007647180 0.001044594 0.007815332 -0.001523895 0.000973231 0.008555394 -0.001794796 0.000876866 -0.002098795 -0.008626109 -0.000132212 0.002360385 0.007416497 -0.000981325 -0.007552647 0.001398487 -0.000297264 0.001772789 0.009034390 -0.001105502 -0.008752558 0.001706724 0.000909270 0.007748964 -0.001453798 -0.000459184 -0.002109274 -0.007769771 -0.000497948 -0.001997462 -0.008681715 0.001190741 0.008597702 -0.001854454 -0.002159719 -0.007957895 0.001779550 -0.000632137 0.002335491 0.008135803 -0.000799177 0.002435820 0.008005078 -0.001910382 -0.008088314 0.001837847 0.001402160 0.007246585 -0.001787545 0.001025135 -0.002850676 -0.007089203 -0.000427661 -0.002412479 -0.007670890 0.000582169 0.007962577 -0.001781445 -0.002159406 -0.006800174 0.000074992 -0.001397502 0.004298560 0.005444816 0.001223464 0.002027748 0.007661148 0.000707474 -0.007757084 0.002276253 -0.000752629 -0.002274296 -0.006963671 -0.008190790 -0.000107396 0.001310772 -0.000167561 0.007160408 -0.001808241 -0.000188621 0.004852918 0.004370923 -0.004593141 -0.004750047 0.000651534 0.003238098 -0.003469129 -0.003579169 0.006192981 0.003659785 -0.000390327 0.003224672 0.004928906 0.001187657 0.166615027 0.021375818 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1404.67838161638 -1404.67839136471 -0.000009748333 -1404.67838841296 0.000002951746 -1404.67839146610 -0.000003053133 -1404.67839156575 -0.000000099648 -1404.67839157980 -0.000000014052 -1404.67839158174 -0.000000001939 -1404.67839158187 -0.000000000130 -1404.67839158183 0.000000000040 -1404.67839158 9 1.398279553355e+03 -7.130063028742e+03 2.405447079590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1270578747. IVT= 322658 IEndB= 322658 NGot= 4160749568 MDV= 2906098170 LenX= 2906098170 LenY= 2905997873 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= 50086 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74093 1.22755 0.97494 1.00619 1.17656 0.32570 1.80068 1.79946 1.79851 0.20737 0.20824 0.20808 0.76113 0.74484 0.73179 0.34248 0.47079 0.35134 1.13232 0.85946 0.93765 0.93971 1.25217 1.03260 1.18544 0.51170 0.29646 0.46156 1.13255 0.85904 0.95984 1.01146 1.20768 1.19367 1.00287 0.44588 0.43493 0.29311 1.13255 0.85903 0.95996 1.01190 0.97589 1.21746 1.21124 0.27421 0.45169 0.44385 1.17427 0.81419 0.72498 0.60343 0.86698 0.91139 0.89507 0.04851 0.19523 0.16342 1.17426 0.81419 0.72507 0.60357 0.86812 0.91176 0.89443 0.05107 0.19944 0.16108 1.17427 0.81419 0.72482 0.60315 0.86603 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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 S O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.123420 -0.609084 -0.541040 -0.537774 -0.397453 -0.402990 -0.391672 -0.399236 -0.394095 -0.404439 -0.387736 -0.378403 -0.383683 -0.390763 -0.363451 -0.580529 -0.368280 0.561885 -0.703918 -0.402704 -0.422076 -0.150713 -0.202861 -0.232402 0.200255 0.198472 0.202765 0.204833 0.195201 0.195520 0.206198 0.202697 0.192395 0.196022 0.207559 0.202896 0.193723 0.193819 0.200315 0.201453 0.195608 0.194276 0.214436 0.211958 0.193846 0.195317 0.211611 0.220892 0.201864 0.200958 0.211884 0.217193 0.212035 0.287710 0.254740 0.243540 0.281618 0.416387 0.00000 -9.94489 -9.94294 -9.94089 -9.93774 -9.93394 -9.91483 -9.90429 -9.89699 -9.89226 -9.88932 -9.88716 -9.88579 -9.88547 -9.88475 -9.88405 -9.88356 -9.88315 -9.88285 -9.87732 -7.91062 -5.93022 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0.14692 1.17426 0.81415 0.72074 0.69823 0.85382 0.92354 0.89984 0.06819 0.23852 0.18120 1.17431 0.81428 0.72448 0.60700 0.85373 0.91136 0.88344 0.05338 0.18860 0.14621 1.17444 0.81391 0.76010 0.39852 0.87496 0.86319 0.82747 -0.07530 -0.15693 -0.01423 1.17427 0.81436 0.72498 0.68409 0.88834 0.91182 0.89825 0.17709 0.22580 0.19758 1.17436 0.81394 0.75137 0.57748 0.86625 0.89457 0.86090 0.07063 0.16965 0.22492 1.17441 0.81402 0.75488 0.56411 0.88256 0.89382 0.82921 0.14032 0.20457 0.14319 1.17445 0.81385 0.75261 0.58896 0.88072 0.79629 0.89704 0.03442 0.01123 0.10009 1.17442 0.81412 0.75699 0.52524 0.87713 0.87913 0.84723 0.03772 0.09876 0.19316 1.17438 0.81406 0.75434 0.56417 0.91794 0.86589 0.83175 0.17954 0.02911 0.12883 0.51392 0.29133 0.51392 0.29299 0.51392 0.29245 0.51387 0.29074 0.51390 0.29185 0.51392 0.29292 0.51387 0.29008 0.51390 0.29260 0.51390 0.29254 0.51389 0.29359 0.51367 0.28756 0.51381 0.29085 0.51381 0.29465 0.51381 0.29388 0.51367 0.29277 0.51357 0.28862 0.51367 0.29668 0.51368 0.29729 0.51342 0.26796 0.51392 0.27601 0.51354 0.29914 0.51356 0.29855 0.51225 0.27455 0.51254 0.26805 0.51419 0.29087 0.51419 0.29127 0.51097 0.27945 0.51142 0.27353 0.51095 0.27933 0.50712 0.20511 0.51465 0.24079 0.51384 0.24442 0.50672 0.20702 0.47431 0.14417 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 S O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.981342 -0.569423 -0.505943 -0.504923 -0.386639 -0.386056 -0.385835 -0.386120 -0.384962 -0.388764 -0.381981 -0.365476 -0.372896 -0.388434 -0.353304 -0.572493 -0.356797 0.533869 -0.696582 -0.404067 -0.401091 -0.049653 -0.203906 -0.259991 0.194753 0.193092 0.193635 0.195395 0.194251 0.193157 0.196046 0.193502 0.193568 0.192517 0.198772 0.195337 0.191545 0.192311 0.193563 0.197809 0.189654 0.189025 0.218625 0.210066 0.187323 0.187888 0.213192 0.219413 0.194938 0.194542 0.209575 0.215044 0.209716 0.287775 0.244565 0.241746 0.286264 0.381522 0.00000 -1.61859793e+00 -1.16751585e+00 -6.61117689e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1141 -2.9675 -1.6804 5.3437 -210.1411 -147.8660 -161.4082 -17.5768 -17.5845 -0.0174 -37.0027 25.2724 11.7302 -17.5768 -17.5845 -0.0174 -516.9997 -14.1335 -22.3048 47.2987 -151.0201 -142.6082 -18.3939 -32.9044 -31.0161 -18.4607 -54195.3916 -1423.7861 -771.6655 -1217.9635 -1483.9898 23.0615 -82.4043 -231.3275 -32.2051 -7797.2925 -8260.1592 -422.7762 -74.5611 -244.2095 -211.2462 0 -1404.6783916 4.635E-9 1.581E-5 -27.5105861,18.7894417,8.7211444,-13.0678862,-13.0736637,-0.0129271 C01 [X(C20H34O3S1)] -1.6185979 -1.1675159 -0.6611177 @ -0.000031623 0.000070861 -0.000049512 0.000009637 -0.000007917 0.000030757 -0.000021132 0.000018578 0.000059714 0.000077593 -0.000007055 -0.000019562 -0.000008729 -0.000000899 0.000003327 -0.000004738 0.000009742 -0.000009097 -0.000005985 -0.000000042 0.000001953 -0.000005406 -0.000002379 0.000017129 -0.000001032 0.000000947 -0.000006821 0.000013757 0.000005504 -0.000010559 0.000010713 -0.000002027 -0.000000124 0.000005488 0.000002469 0.000005580 0.000005713 -0.000004782 0.000005348 0.000003667 -0.000008486 0.000009645 0.000002757 0.000005385 -0.000012031 -0.000014182 0.000011668 -0.000008424 0.000005488 -0.000006416 0.000010261 0.000011345 -0.000004396 0.000005449 -0.000007817 0.000004207 -0.000010078 0.000018336 0.000028187 0.000021972 -0.000022553 0.000006307 0.000004008 -0.000047398 -0.000097394 -0.000042347 0.000001846 -0.000013978 -0.000005576 0.000013053 0.000043612 0.000024244 -0.000000023 0.000002389 0.000002334 0.000001368 -0.000001498 0.000001954 0.000002249 -0.000003750 0.000000965 -0.000001844 -0.000003023 0.000000050 -0.000000688 0.000004032 -0.000003941 0.000002074 -0.000002752 -0.000006363 -0.000000100 0.000001938 -0.000002592 0.000000958 0.000000199 -0.000001661 -0.000001129 0.000005220 0.000005888 0.000000236 -0.000002099 0.000005498 -0.000003321 -0.000003999 0.000000207 0.000000342 -0.000003149 0.000001723 0.000000004 -0.000003041 -0.000005188 -0.000000289 0.000004390 -0.000005503 -0.000001676 -0.000003187 0.000007598 -0.000002512 0.000004460 -0.000000517 -0.000000835 0.000003495 -0.000000080 -0.000001745 -0.000000312 -0.000000156 0.000004467 -0.000000089 -0.000000522 -0.000001136 -0.000002485 -0.000008112 -0.000000317 -0.000003529 0.000001653 -0.000000200 -0.000002462 -0.000002738 0.000000483 -0.000009455 0.000015657 -0.000000635 0.000006595 0.000001502 0.000000784 0.000002658 -0.000005240 -0.000000927 0.000001174 -0.000002207 -0.000000053 -0.000003785 -0.000003224 -0.000006076 -0.000000160 -0.000002242 -0.000001240 0.000000587 -0.000003980 -0.000007555 -0.000005611 -0.000002153 0.000001196 -0.000004004 0.000001441 0.000003517 -0.000003328 0.000004035 0.000000604 -0.000011705 -0.000005152 0.000005222 -0.000015411 -0.000014190 320.27719999999977 AuxInfo=1/0/N:19,17,15,13,11,9,7,5,6,8,10,12,14,23,16,21,24,20,18,22,2,3,4,1/E:(22,23)/CRV:14.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:58SOO1O1CCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s1s20;s21;s22s23;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;s19;s19;s19;s20;s21;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000035460 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C20H34O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.27719999999977 0 1 AuxInfo=1/0/N:19,17,15,13,11,9,7,5,6,8,10,12,14,23,16,21,24,20,18,22,2,3,4,1/E:(22,23)/CRV:14.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:58SOO1O1CCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s1s20;s21;s22s23;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;s19;s19;s19;s20;s21;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26516.inp" -scrdir="/scratch/" chk=000035460-Freq.chk nprocshared=8 mem=31GB #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 000035460 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 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 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| 0.000135 0.000040 0.089912 0.022393 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.882092e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1921.6580047242 316 724 316 97 97 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 C20H34O3S 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 0 320.27719999999977 AuxInfo=1/0/N:19,17,15,13,11,9,7,5,6,8,10,12,14,23,16,21,24,20,18,22,2,3,4,1/E:(22,23)/CRV:14.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:58SOO1O1CCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s1s20;s21;s22s23;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;s19;s19;s19;s20;s21;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6334986 0.0281563 0.0275646 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= 23436 NPrTT= 115086 LenC2= 14216 LenP2D= 42716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 9.27D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 266 266 267 267 267 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1403.73546486928 -1403.29620682085 0.439258048428 -1404.07971387970 -0.783507058848 -1402.25095261250 1.828761267201 -1404.53643619685 -2.285483584354 -1404.61235019161 -0.075913994757 -1404.62647826232 -0.014128070715 -1404.67593432330 -0.049456060970 -1404.67763949361 -0.001705170317 -1404.67804422550 -0.000404731888 -1404.67808140953 -0.000037184026 -1404.67808643076 -0.000005021232 -1404.67834667879 -0.000260248035 -1404.67834702198 -0.000000343181 -1404.67834664633 0.000000375650 -1404.67834719808 -0.000000551752 -1404.67834729176 -0.000000093683 -1404.67834729312 -0.000000001356 -1404.67834729362 -0.000000000504 -1404.67834729388 -0.000000000254 -1404.67834729386 0.000000000014 -1404.67834729 21 1.398279727865e+03 -7.130063327839e+03 2.405447247956e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1270579279. IVT= 323190 IEndB= 323190 NGot= 4160749568 MDV= 2906097638 LenX= 2906097638 LenY= 2905997341 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= 50086 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= 4160748668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1270273223. 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= 50086 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= 2.12D-14 1.00D-09 XBig12= 4.09D+02 7.35D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 4.11D+02 4.46D+00. 174 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 8.41D-01 1.82D-01. 172 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 7.72D-04 4.52D-03. 82 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 1.39D-07 3.40D-05. 8 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 1.39D-11 3.24D-07. 3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 2.44D-15 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 787 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.657 15.058 230.006 -15.826 11.607 204.716 481.403 16.158 428.288 -50.629 47.841 422.647 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3874.900S Fri May 5 15:01:37 2017 -88.32003 -18.80245 -18.78482 -18.78472 -9.97315 -9.94489 -9.94294 -9.94088 -9.93773 -9.93393 -9.91483 -9.90429 -9.89700 -9.89227 -9.88933 -9.88717 -9.88579 -9.88548 -9.88475 -9.88406 -9.88356 -9.88316 -9.88285 -9.87732 -7.91061 -5.93021 -5.92932 -5.92768 -1.00337 -0.91780 -0.90044 -0.81825 -0.74983 -0.73266 -0.72552 -0.72025 -0.70954 -0.69277 -0.67211 -0.65035 -0.64523 -0.62038 -0.59188 -0.57187 -0.56076 -0.54222 -0.52930 -0.51870 -0.51260 -0.50701 -0.50498 -0.49304 -0.47865 -0.45567 -0.44968 -0.43254 -0.42453 -0.41777 -0.41318 -0.40914 -0.40319 -0.39610 -0.38632 -0.37848 -0.37753 -0.37169 -0.37090 -0.36214 -0.35803 -0.35558 -0.34530 -0.34482 -0.33917 -0.33329 -0.32672 -0.31564 -0.31468 -0.30843 -0.30008 -0.29679 -0.28862 -0.28634 -0.28626 -0.28060 -0.28020 -0.27857 -0.27651 -0.27446 -0.27411 -0.27073 -0.26910 -0.26714 -0.25909 -0.25674 -0.25153 -0.24657 -0.24330 -0.12101 -0.08722 -0.06602 -0.03872 -0.00313 0.01237 0.04869 0.06588 0.07461 0.07803 0.08361 0.08568 0.08815 0.09202 0.09653 0.10459 0.10871 0.11385 0.11957 0.12362 0.12650 0.13337 0.13841 0.14375 0.14386 0.14690 0.14785 0.15180 0.15382 0.15599 0.16111 0.16881 0.16920 0.17230 0.17621 0.17704 0.18104 0.18697 0.18833 0.19190 0.19440 0.19630 0.19804 0.20108 0.20314 0.20967 0.21376 0.21493 0.22047 0.22696 0.22961 0.23519 0.23726 0.24315 0.24674 0.25471 0.25878 0.26304 0.26854 0.27196 0.28036 0.28095 0.28838 0.29229 0.29628 0.30205 0.30391 0.30739 0.30976 0.31055 0.31122 0.32137 0.32535 0.33233 0.33414 0.34244 0.34416 0.34847 0.35363 0.36389 0.36694 0.36893 0.37345 0.37571 0.38328 0.38716 0.38875 0.39267 0.40317 0.40617 0.41982 0.42637 0.42905 0.43856 0.44684 0.45205 0.45893 0.46573 0.47203 0.47519 0.48466 0.48878 0.50158 0.50831 0.51250 0.51399 0.52107 0.52973 0.53422 0.54329 0.54801 0.55249 0.55899 0.56512 0.57834 0.58813 0.59329 0.59949 0.60295 0.61667 0.63056 0.63722 0.67091 0.67794 0.71950 0.73090 0.73422 0.75129 0.76940 0.78507 0.79147 0.80823 0.83110 0.83881 0.84638 0.85529 0.86054 0.87482 0.88145 0.90407 0.91818 0.93912 0.94817 0.95816 0.96201 0.96402 0.96675 0.98129 0.98430 0.99180 0.99642 1.00501 1.01320 1.01737 1.02653 1.02699 1.03600 1.05651 1.07716 1.08018 1.08559 1.09834 1.11206 1.11711 1.11929 1.12639 1.14537 1.15189 1.15918 1.16715 1.17378 1.17689 1.18156 1.18206 1.18711 1.20135 1.22090 1.23721 1.26098 1.27723 1.29015 1.32089 1.34948 1.36515 1.38249 1.39731 1.43079 1.46761 1.51887 1.57559 1.58794 5.00882 5.04962 5.08153 7.31220 22.30289 22.48211 22.50986 22.52278 22.53609 22.55941 22.58128 22.60159 22.61975 22.63164 22.64435 22.65752 22.66581 22.67037 22.67557 22.68430 22.69034 22.69421 22.69549 22.75670 41.35321 41.40772 41.44857 191.54518 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 S O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.981477 -0.569458 -0.505983 -0.504947 -0.386664 -0.386067 -0.385845 -0.386147 -0.384980 -0.388782 -0.381989 -0.365491 -0.372918 -0.388494 -0.353293 -0.572469 -0.356823 0.533851 -0.696601 -0.404051 -0.401166 -0.049445 -0.203888 -0.260130 0.194762 0.193102 0.193643 0.195403 0.194257 0.193163 0.196055 0.193513 0.193575 0.192524 0.198782 0.195348 0.191550 0.192316 0.193574 0.197819 0.189662 0.189032 0.218636 0.210074 0.187325 0.187891 0.213177 0.219409 0.194947 0.194550 0.209582 0.215052 0.209721 0.287771 0.244573 0.241741 0.286253 0.381523 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 24 S O O O C C C C C C C C C C C C C C C C C C C C 0.981477 -0.187935 -0.505983 -0.504947 0.001200 0.002979 0.001575 0.003421 0.001119 0.005348 0.001877 0.025902 0.005775 0.040216 0.021922 -0.139883 0.032674 0.533851 -0.062246 -0.116281 -0.156592 -0.049445 0.037852 0.026122 0.00000 -1.64200147e+00 -1.18190830e+00 -5.72149239e-01 3.36657137e+02 1.50577709e+01 2.30005539e+02 -1.58262593e+01 1.16070196e+01 2.04715778e+02 -6.0252 -0.0019 -0.0010 0.0014 2.7949 5.4173 9.6012 14.7277 17.8339 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 9.5097 14.6660 17.7870 26.0826 38.6476 39.1578 46.1226 59.3372 71.3793 77.8653 87.1355 102.1609 106.0179 113.2642 120.3529 130.5863 136.7126 140.5600 143.8436 158.1249 160.3466 172.3931 198.1989 214.0799 231.7216 239.7833 254.8411 265.6045 268.3596 315.7085 327.8733 336.0677 351.1783 398.2817 414.8824 426.8365 436.0098 450.7104 489.0480 499.0575 532.5959 555.4628 606.7723 663.2223 696.5694 718.6939 719.5870 722.5045 728.9131 740.4943 759.6020 788.7505 801.3201 825.7357 826.2553 845.6239 868.8389 889.2540 911.9561 916.8222 932.1774 957.9943 966.2015 974.5415 979.2201 984.3114 993.7722 998.7446 1000.9678 1017.2199 1031.7070 1038.8488 1045.0740 1048.6931 1062.3425 1065.4361 1072.1676 1075.8699 1079.6432 1082.3228 1082.7476 1089.2698 1109.6986 1124.3837 1177.0948 1179.8547 1194.5021 1199.9618 1212.7359 1216.0527 1224.4315 1238.3020 1247.6623 1258.5263 1269.5563 1274.8422 1278.0100 1283.6757 1286.1597 1290.6897 1291.7816 1294.2040 1298.6671 1299.4240 1302.0291 1310.6768 1327.6847 1341.3728 1351.0557 1354.8123 1356.1048 1359.2428 1359.6646 1384.2806 1391.7358 1425.1052 1458.4426 1458.4737 1460.7618 1461.2853 1463.5908 1464.1355 1465.9179 1468.4916 1470.2610 1474.2613 1478.5662 1478.9176 1482.6057 1486.0923 1488.6281 1489.3556 1568.5803 1613.1520 2949.1565 2949.3098 2950.3605 2950.8662 2951.9520 2952.5055 2954.4421 2957.9236 2961.7438 2965.2075 2968.4229 2971.5771 2971.7546 2981.7356 2983.7880 2985.9021 2986.7594 2990.5842 2995.7010 3002.3375 3010.2785 3018.0470 3024.9625 3031.8226 3038.4399 3043.6497 3053.9292 3068.4135 3070.2787 3129.8181 3149.2894 3155.3419 3174.1352 3479.6292 5.9892 3.6934 5.1666 6.7581 2.4434 2.2062 3.8342 1.7110 2.8528 3.9941 1.6933 5.7722 2.6911 2.0161 3.2912 3.8801 2.2298 3.7639 2.1017 2.1123 1.9763 1.6083 3.6493 4.9277 4.3481 1.1083 5.8442 3.3660 2.9945 4.4585 7.5750 3.9166 3.4261 3.7905 3.2789 10.1628 3.1562 3.5124 3.1787 3.0875 6.4801 6.4863 5.7315 6.8989 2.2316 1.0573 1.0636 1.0735 1.0882 1.1122 1.1512 1.1976 1.5930 3.6619 1.3340 6.1199 1.2569 1.9028 1.3519 1.4361 1.3429 1.2677 12.2790 4.9355 5.1584 5.0602 1.4648 1.5200 2.0760 4.1870 1.0999 3.3318 3.2129 1.2490 1.7273 2.8017 1.7290 2.5618 2.1411 2.2645 2.1831 2.8386 1.3000 2.9661 1.1037 1.9217 1.6379 1.2708 2.1396 1.4994 1.3059 1.3871 1.3107 1.3077 1.3098 1.2331 1.0156 1.0422 1.1411 1.2977 1.0994 1.1290 1.1420 1.1212 1.1837 1.3520 1.3769 1.4249 1.5194 1.6886 1.6384 1.6123 1.6239 5.8527 1.2179 2.6188 1.0753 1.0755 1.0779 1.0729 1.0751 1.0862 1.2184 1.6488 1.2116 1.0919 1.0896 1.0422 1.0918 1.0942 1.0949 1.0991 6.2241 7.0027 1.0585 1.0585 1.0590 1.0589 1.0594 1.0593 1.0595 1.0594 1.0590 1.0585 1.0583 1.0591 1.0369 1.0960 1.0965 1.0619 1.0954 1.0988 1.1006 1.1022 1.1034 1.1039 1.1044 1.1048 1.1048 1.1045 1.1047 1.1007 1.0993 1.0891 1.0924 1.0914 1.0985 1.0661 0.0003 0.0005 0.0010 0.0027 0.0022 0.0020 0.0048 0.0035 0.0086 0.0143 0.0076 0.0355 0.0178 0.0152 0.0281 0.0390 0.0246 0.0438 0.0256 0.0311 0.0299 0.0282 0.0845 0.1331 0.1376 0.0375 0.2236 0.1399 0.1271 0.2618 0.4798 0.2606 0.2489 0.3543 0.3325 1.0909 0.3535 0.4204 0.4479 0.4531 1.0830 1.1791 1.2433 1.7879 0.6380 0.3217 0.3245 0.3302 0.3407 0.3593 0.3914 0.4390 0.6027 1.4711 0.5366 2.5784 0.5590 0.8865 0.6625 0.7112 0.6875 0.6855 6.7538 2.7617 2.9142 2.8885 0.8523 0.8933 1.2255 2.5526 0.6898 2.1185 2.0675 0.8093 1.1485 1.8738 1.1710 1.7471 1.4705 1.5629 1.5079 1.9844 0.9432 2.2093 0.9010 1.5761 1.3769 1.0781 1.8540 1.3064 1.1535 1.2532 1.2021 1.2204 1.2438 1.1808 0.9773 1.0118 1.1121 1.2737 1.0809 1.1141 1.1348 1.1154 1.1823 1.3684 1.4300 1.5106 1.6341 1.8261 1.7753 1.7551 1.7688 6.6078 1.3898 3.1336 1.3476 1.3479 1.3551 1.3498 1.3569 1.3718 1.5427 2.0950 1.5431 1.3982 1.4034 1.3430 1.4140 1.4237 1.4296 1.4364 9.0228 10.7366 5.4242 5.4249 5.4310 5.4325 5.4390 5.4404 5.4489 5.4611 5.4733 5.4835 5.4940 5.5100 5.3954 5.7411 5.7517 5.5778 5.7573 5.7898 5.8191 5.8536 5.8911 5.9242 5.9539 5.9835 6.0096 6.0286 6.0703 6.1056 6.1055 6.2857 6.3835 6.4022 6.5210 7.6052 0.6062 0.0500 0.5358 1.3468 0.0910 0.1289 0.0706 0.0643 0.0257 0.1905 0.0183 0.7629 0.0438 0.0281 0.2493 0.5349 0.1270 0.9832 0.0799 0.0076 0.1442 46.2891 0.4167 14.3061 5.9901 0.0046 5.4107 10.9969 33.5796 29.1284 6.5484 1.8392 0.3534 1.2309 0.6405 67.1193 0.5771 9.7732 1.4258 1.5465 91.7364 60.4212 7.4020 12.8504 26.1465 21.7313 0.0403 6.9896 0.0410 2.5772 0.0669 1.2570 59.2766 23.5515 4.4240 32.9026 0.1069 4.8046 4.3493 4.1899 2.3849 2.0691 89.3944 0.7356 5.2034 0.1381 0.1303 0.4761 0.7204 0.0537 0.1138 3.8535 3.8651 51.8897 36.1477 0.2127 1.0592 0.3553 0.1354 0.1534 0.0018 0.7526 13.1061 17.1958 1.0648 0.2538 2.7555 33.4169 0.0947 0.3366 1.1232 0.1650 1.8340 0.1162 0.4211 0.2485 0.2571 0.0193 0.2893 0.7534 0.2532 0.3077 0.5537 0.1943 1.2740 1.0758 0.6167 1.1812 0.0268 0.3804 0.3981 0.0211 0.1436 10.8597 11.3172 7.6029 0.0059 0.0246 0.3417 0.0239 0.4167 0.2563 3.6937 21.1283 5.5672 1.9688 0.1941 12.2598 1.1800 0.3365 1.4294 55.4855 7.3794 20.3722 0.0216 0.1069 0.0716 0.0517 0.8281 2.7005 0.0853 5.1567 0.5045 131.8069 207.8988 55.5994 37.0385 0.1525 0.0638 56.5134 4.7874 0.7213 0.3825 0.2316 0.5642 0.1031 0.8324 8.2399 2.7591 296.9676 111.4000 97.1568 56.1853 10.1331 2.9663 9.8606 9.1614 40.0653 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.12 0.09 -0.01 -0.17 0.01 -0.04 -0.17 0.09 -0.03 -0.10 0.17 0.01 0.03 -0.08 0.00 0.04 -0.11 0.00 0.04 -0.06 0.00 0.03 -0.13 0.00 0.04 -0.01 0.00 0.03 -0.13 0.00 0.05 0.01 0.00 0.03 -0.15 0.00 0.05 0.07 0.00 0.03 -0.12 0.00 0.06 0.09 0.00 0.03 -0.13 0.00 0.06 0.16 0.00 0.03 -0.07 0.01 0.07 0.18 0.00 -0.03 -0.03 0.00 0.09 -0.07 0.03 -0.03 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