Gaussian 09 GINC-KIMIK2031 CBGUSER 000177380 EM64L-G09RevD.01 14-Sep-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 288.2121999999998 0 1 AuxInfo=1/0/N:20,21,16,18,22,9,12,15,10,11,17,23,6,5,13,19,8,4,7,14,3,2,1/E:(1,2)/rA:57OOOCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s6;s4;s7s9;s5;s3s8;s1;s10s13;s4;s12s14;s7;s2s14;s8;s8;s14;s2s19;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5176.inp" -scrdir="/scratch/" chk=000177380.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 000177380 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 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 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 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 (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 R59 R60 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 7 14 19 23 13 57 5 6 10 16 7 12 24 8 9 25 11 18 13 20 21 11 26 27 15 28 29 30 31 17 32 33 15 34 17 19 22 35 36 37 38 39 40 41 42 43 44 23 45 46 47 48 49 50 51 52 53 54 55 56 1.4416 1.4321 1.4201 1.4335 1.4274 0.9715 1.58 1.5766 1.5549 1.5483 1.5492 1.5405 1.1025 1.573 1.5445 1.1035 1.5442 1.5383 1.5575 1.5423 1.5542 1.5305 1.0935 1.0942 1.5266 1.0971 1.0984 1.0996 1.098 1.5256 1.0981 1.0941 1.5261 1.0986 1.5377 1.5167 1.5382 1.0979 1.0953 1.0931 1.093 1.091 1.096 1.0983 1.0897 1.0894 1.0956 1.4844 1.0805 1.0945 1.0968 1.0904 1.0953 1.0946 1.0956 1.094 1.0966 1.0954 1.072 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 7 13 5 5 5 6 6 10 4 4 4 7 7 12 4 4 4 8 8 9 1 1 1 5 5 11 6 6 6 13 13 20 6 6 6 11 11 26 4 4 4 15 15 28 7 7 7 9 9 30 5 5 5 17 17 32 3 3 3 8 8 15 1 1 1 17 17 19 10 10 10 13 13 35 4 4 4 37 37 38 12 12 12 14 14 40 7 7 7 42 42 43 2 2 14 14 23 8 8 8 46 46 47 8 8 8 49 49 50 14 14 14 52 52 53 2 2 19 19 55 1 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 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 14 57 6 10 16 10 16 16 7 12 24 12 24 24 8 9 25 9 25 25 5 11 18 11 18 18 13 20 21 20 21 21 11 26 27 26 27 27 15 28 29 28 29 29 9 30 31 30 31 31 17 32 33 32 33 33 8 15 34 15 34 34 17 19 22 19 22 22 13 35 36 35 36 36 37 38 39 38 39 39 14 40 41 40 41 41 42 43 44 43 44 44 14 45 23 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 55 56 56 119.518 107.9848 106.7664 108.9584 111.0975 108.2685 113.3554 108.2888 115.4156 115.3161 104.5253 112.2623 104.3281 103.1601 115.8489 111.3269 104.9454 114.9814 103.7013 104.4731 109.8052 104.3072 107.4582 109.2224 116.6107 108.7226 108.4614 113.9836 109.6907 111.4445 107.1315 105.8921 111.5786 111.5721 110.6647 109.8978 106.8281 106.0484 114.0346 110.4125 109.4259 108.4757 107.9251 106.249 114.6496 108.8652 110.2974 108.3484 109.573 104.604 113.4255 108.5084 112.2965 108.6115 108.218 105.4221 110.5237 108.6952 106.8497 113.864 109.2912 107.3378 114.5731 106.8188 106.8826 109.2793 110.4008 108.6828 112.3031 109.1069 111.4097 108.939 110.2959 104.4579 112.502 112.5387 112.9877 104.9707 105.9579 107.3062 114.3759 108.3459 109.4487 109.8271 110.3865 103.9196 112.76 113.9822 110.1406 107.1532 105.0421 107.232 112.5535 119.2819 119.2014 115.4767 119.1626 111.6181 111.1442 112.8071 106.6261 108.0944 106.2056 112.0294 111.8464 111.2185 105.989 107.5433 107.9369 111.9473 110.6167 111.549 106.3776 108.3094 107.8128 117.977 116.9765 122.7722 117.5643 112.8189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 14 14 14 7 7 7 57 57 57 6 6 6 10 10 10 16 16 16 5 5 5 10 10 10 16 16 16 5 5 5 6 6 6 16 16 16 5 5 5 6 6 6 10 10 10 4 4 4 12 12 12 24 24 24 4 4 4 7 7 7 24 24 24 4 4 4 9 9 9 25 25 25 4 4 4 8 8 8 25 25 25 1 1 1 5 5 5 18 18 18 1 1 1 5 5 5 11 11 11 6 6 6 20 20 20 21 21 21 6 6 6 13 13 13 21 21 21 6 6 6 13 13 13 20 20 20 6 6 6 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 32 32 32 33 33 33 3 3 3 8 8 8 34 34 34 1 1 1 19 19 19 22 22 22 1 1 1 17 17 17 22 22 22 1 1 1 17 17 17 19 19 19 14 14 45 45 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 7 7 7 14 14 14 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 5 11 18 17 19 22 8 15 34 7 12 24 7 12 24 7 12 24 8 9 25 8 9 25 8 9 25 15 28 29 15 28 29 15 28 29 37 38 39 37 38 39 37 38 39 1 11 18 1 11 18 1 11 18 17 32 33 17 32 33 17 32 33 13 20 21 13 20 21 13 20 21 11 26 27 11 26 27 11 26 27 9 30 31 9 30 31 9 30 31 42 43 44 42 43 44 42 43 44 3 15 34 3 15 34 3 15 34 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 7 30 31 7 30 31 7 30 31 13 35 36 13 35 36 13 35 36 14 40 41 14 40 41 14 40 41 10 35 36 10 35 36 10 35 36 12 40 41 12 40 41 12 40 41 2 23 45 2 23 45 2 23 45 52 53 54 52 53 54 52 53 54 55 56 55 56 -41.7648 -158.6997 85.9936 -9.2833 -130.448 113.3554 75.7888 -158.5687 -43.0249 56.3796 -170.0869 -57.5836 173.1015 -53.365 59.1383 -67.6776 65.8559 178.3592 169.2455 -56.8925 55.5593 52.0665 -174.0714 -61.6196 -68.0991 65.7629 178.2147 -167.6639 69.9112 -46.6929 -51.9038 -174.3287 69.0672 71.38 -51.0449 -167.6491 -147.0641 -28.7273 93.0026 92.7112 -148.9521 -27.2222 -27.443 90.8938 -147.3763 -166.4832 -52.6715 71.0324 58.5999 172.4116 -63.8845 -52.4062 61.4055 -174.8907 -158.3535 80.8607 -35.2665 -23.3894 -144.1752 99.6977 88.3468 -32.4389 -148.5661 -52.0603 72.7165 -168.7596 175.7526 -59.4706 59.0533 62.3379 -172.8853 -54.3614 57.5058 -65.8562 176.3151 -168.2064 68.4315 -49.3972 -55.2438 -178.6059 63.5654 167.357 45.8355 -68.3989 50.0191 -71.5023 174.2633 -78.2278 160.2508 46.0164 168.7298 -68.8119 51.7522 -67.5714 54.8869 175.451 56.3888 178.8471 -60.5888 174.4608 51.7865 -68.2197 48.1949 -74.4794 165.5145 -67.2045 170.1211 50.115 51.539 170.4373 -70.4031 174.7083 -66.3933 52.7662 -69.1315 49.7669 168.9264 174.1555 -67.0051 53.764 56.6225 175.462 -63.769 -62.4251 56.4143 177.1834 -54.0181 67.7854 -178.6455 70.2896 -167.9069 -54.3378 -175.0886 -53.2851 60.284 54.7878 175.6753 -69.5131 178.2675 -60.845 53.9667 -67.0147 53.8728 168.6844 -26.6276 96.2314 -151.0706 94.0999 -143.041 -30.343 -151.9306 -29.0716 83.6264 -178.2557 60.7602 -53.3399 -54.5847 -175.5688 70.331 66.5168 -54.4673 -168.5674 45.5961 -76.4571 169.5389 165.3986 43.3454 -70.6586 -75.1188 162.8281 48.8241 -25.5278 40.5824 -167.206 -149.9982 -83.888 68.3236 89.4633 155.5735 -52.2149 -62.7881 55.6621 175.6599 62.4193 -179.1305 -59.1327 -177.7377 -59.2875 60.7103 4.693 153.6006 -146.493 2.4146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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 57 57 57 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= 21321 NPrTT= 105696 LenC2= 19184 LenP2D= 60513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.54D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00224 0.00233 0.00257 0.00266 0.00327 0.00359 0.00412 0.00477 0.00537 0.00634 0.00706 0.00966 0.01363 0.01821 0.01934 0.02287 0.02398 0.02599 0.02800 0.02951 0.03345 0.03472 0.03649 0.04223 0.04248 0.04292 0.04400 0.04528 0.04549 0.04702 0.04786 0.04792 0.04841 0.04891 0.04917 0.05043 0.05151 0.05208 0.05236 0.05285 0.05323 0.05388 0.05402 0.05411 0.05419 0.05472 0.05541 0.05560 0.05675 0.05690 0.05704 0.06020 0.06184 0.06311 0.06773 0.06844 0.07177 0.07831 0.07959 0.08097 0.08112 0.08243 0.08298 0.08391 0.08442 0.08507 0.08562 0.09187 0.09912 0.10912 0.11595 0.11855 0.12432 0.13096 0.13272 0.14281 0.14430 0.14974 0.15107 0.15334 0.15830 0.15870 0.15893 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16010 0.16025 0.16054 0.16075 0.16149 0.16198 0.16367 0.17463 0.17809 0.18702 0.19057 0.20299 0.20770 0.21027 0.21587 0.23841 0.24990 0.25370 0.25573 0.26788 0.27237 0.27360 0.27589 0.27913 0.28147 0.28350 0.28433 0.28885 0.28972 0.29170 0.29490 0.29660 0.29881 0.30653 0.31022 0.33259 0.33497 0.33682 0.33752 0.33833 0.33870 0.33901 0.33914 0.33946 0.33985 0.34021 0.34054 0.34135 0.34154 0.34180 0.34203 0.34211 0.34225 0.34288 0.34302 0.34319 0.34384 0.34410 0.34471 0.34485 0.34630 0.34744 0.34760 0.35235 0.35395 0.35460 0.35768 0.35882 0.36354 0.37696 0.39059 0.40183 0.41932 0.52889 RFO step: Lambda=-1.67832988D-07. 1 2 3 0.00103010 0.00000121 0.00000000 0.00000107 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 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 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 2.84849 2.81507 2.84845 2.85968 2.78935 1.87168 2.98917 2.98982 2.95160 2.94500 2.94463 2.94047 2.10140 2.98495 2.92939 2.11175 2.92365 2.92748 2.96739 2.92971 2.94513 2.92343 2.09275 2.08808 2.91566 2.09170 2.09986 2.09160 2.09143 2.93749 2.08865 2.09151 2.89469 2.11124 2.92895 2.90313 2.92340 2.08930 2.08971 2.08405 2.08646 2.08221 2.08960 2.09203 2.08448 2.08292 2.08717 2.82400 2.08230 2.08911 2.08735 2.07944 2.09477 2.08588 2.09255 2.08399 2.08294 2.09089 2.06858 2.07435 2.07992 1.90242 1.84753 1.88061 1.95795 1.88626 1.99171 1.89556 2.01131 2.00012 1.82194 1.94940 1.79952 1.85709 2.03487 1.93124 1.81635 2.00003 1.81511 1.84059 1.88734 1.79645 1.89535 1.91146 2.03594 1.92160 1.86497 1.99989 1.89704 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-0.00099 -0.00103 -0.00065 2.84851 2.81495 2.84840 2.86006 2.78945 1.87164 2.98904 2.98973 2.95159 2.94508 2.94458 2.94043 2.10141 2.98516 2.92947 2.11171 2.92367 2.92735 2.96720 2.92971 2.94517 2.92337 2.09279 2.08805 2.91554 2.09168 2.09985 2.09162 2.09143 2.93744 2.08869 2.09150 2.89466 2.11118 2.92910 2.90266 2.92334 2.08932 2.08974 2.08411 2.08643 2.08224 2.08965 2.09201 2.08453 2.08296 2.08720 2.82395 2.08234 2.08909 2.08740 2.07948 2.09482 2.08589 2.09252 2.08405 2.08301 2.09087 2.06866 2.07429 2.07989 1.90229 1.84751 1.88044 1.95811 1.88616 1.99170 1.89567 2.01134 2.00007 1.82195 1.94941 1.79947 1.85713 2.03485 1.93120 1.81629 2.00015 1.81511 1.84058 1.88717 1.79621 1.89541 1.91140 2.03604 1.92187 1.86502 1.99997 1.89702 1.94275 1.87497 1.88015 1.94011 1.93325 1.92433 1.92801 1.88531 1.85018 1.97184 1.91843 1.90065 1.90847 1.89994 1.86113 1.97037 1.87309 1.90724 1.91020 1.93301 1.86611 1.97383 1.89542 1.93848 1.91184 1.89002 1.85016 1.97311 1.84389 1.90557 1.98708 1.86076 1.89164 1.94696 1.88008 1.88947 1.88654 1.97092 1.88694 1.93974 1.92291 1.94529 1.89251 1.90489 1.85591 1.94209 1.93935 1.97099 1.86272 1.86997 1.87341 1.98102 1.92471 1.91449 1.88774 1.89612 1.85524 1.94328 1.97955 1.88858 1.87767 1.88204 1.88982 2.05163 1.96423 2.15526 1.97853 2.06272 1.93375 1.91833 1.97041 1.88431 1.88576 1.86814 1.93996 1.95278 1.94466 1.85063 1.88591 1.88588 1.94849 1.89668 1.93621 1.90003 1.89182 1.88943 1.98639 2.00289 2.05437 2.08841 2.04912 -0.66826 -2.68986 1.55639 -0.30143 -2.36913 1.87748 1.07037 -3.02875 -0.99768 0.99914 -2.98544 -0.96113 3.01375 -0.97082 1.05349 -1.18373 1.11488 3.13919 2.93160 -1.02467 0.94464 0.92089 -3.03538 -1.06607 -1.18964 1.13727 3.10658 -2.91114 1.23510 -0.79786 -0.92216 -3.05910 1.19112 1.24711 -0.88983 -2.92279 -2.60203 -0.52893 1.57735 1.57998 -2.63011 -0.52383 -0.52526 1.54784 -2.62906 -2.88567 -0.94067 1.25645 1.07516 3.02017 -1.06589 -0.91225 1.03275 -3.05331 -2.81137 1.34580 -0.68217 -0.48346 -2.60947 1.64575 1.46790 -0.65811 -2.68607 -0.91554 1.24518 -2.93404 3.07219 -1.05028 1.05369 1.07209 -3.05038 -0.94641 1.05443 -1.09608 -3.13847 -2.88452 1.24816 -0.79423 -0.89934 -3.04985 1.19094 2.89587 0.78960 -1.22794 0.89171 -1.21456 3.05108 -1.36930 2.80761 0.79007 2.75266 -1.40974 0.68731 -1.39375 0.72704 2.82408 0.79813 2.91891 -1.26723 3.04059 0.93622 -1.14868 0.84500 -1.25937 2.93891 -1.20940 2.96941 0.88451 0.99415 3.07525 -1.12363 3.11280 -1.08929 0.99502 -1.11912 0.96197 3.04629 3.00156 -1.21635 0.89702 0.98950 3.05477 -1.11504 -1.10517 0.96010 3.07348 -0.97824 1.10673 -3.12333 1.17527 -3.02295 -0.96982 -3.09158 -1.00662 1.04651 0.99642 3.09455 -1.13265 3.13892 -1.04614 1.00985 -1.11726 0.98087 3.03686 -0.50354 1.61762 -2.62804 1.61322 -2.54880 -0.51127 -2.65968 -0.53852 1.49901 3.09655 0.98051 -1.03425 -1.01126 -3.12730 1.14113 1.05604 -1.06000 -3.07476 0.92103 -1.22066 3.05573 2.98486 0.84317 -1.16363 -1.21167 2.92983 0.92303 -1.03901 0.20640 2.90310 3.13809 -1.89968 0.79702 0.99921 2.24463 -1.34186 -1.19913 0.89669 2.97196 0.96550 3.06132 -1.14660 3.05193 -1.13544 0.93982 -0.04023 2.64420 -2.71704 -0.03260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000013 0.007436 0.001030 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.492000e-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 R59 R60 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 7 14 19 23 13 57 5 6 10 16 7 12 24 8 9 25 11 18 13 20 21 11 26 27 15 28 29 30 31 17 32 33 15 34 17 19 22 35 36 37 38 39 40 41 42 43 44 23 45 46 47 48 49 50 51 52 53 54 55 56 1.5074 1.4897 1.5073 1.5133 1.4761 0.9905 1.5818 1.5821 1.5619 1.5584 1.5582 1.556 1.112 1.5796 1.5502 1.1175 1.5471 1.5492 1.5703 1.5503 1.5585 1.547 1.1074 1.105 1.5429 1.1069 1.1112 1.1068 1.1067 1.5545 1.1053 1.1068 1.5318 1.1172 1.5499 1.5363 1.547 1.1056 1.1058 1.1028 1.1041 1.1019 1.1058 1.1071 1.1031 1.1022 1.1045 1.4944 1.1019 1.1055 1.1046 1.1004 1.1085 1.1038 1.1073 1.1028 1.1022 1.1065 1.0946 1.0977 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 7 13 5 5 5 6 6 10 4 4 4 7 7 12 4 4 4 8 8 9 1 1 1 5 5 11 6 6 6 13 13 20 6 6 6 11 11 26 4 4 4 15 15 28 7 7 7 9 9 30 5 5 5 17 17 32 3 3 3 8 8 15 1 1 1 17 17 19 10 10 10 13 13 35 4 4 4 37 37 38 12 12 12 14 14 40 7 7 7 42 42 43 2 2 14 14 23 8 8 8 46 46 47 8 8 8 49 49 50 14 14 14 52 52 53 2 2 19 19 55 1 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 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 14 57 6 10 16 10 16 16 7 12 24 12 24 24 8 9 25 9 25 25 5 11 18 11 18 18 13 20 21 20 21 21 11 26 27 26 27 27 15 28 29 28 29 29 9 30 31 30 31 31 17 32 33 32 33 33 8 15 34 15 34 34 17 19 22 19 22 22 13 35 36 35 36 36 37 38 39 38 39 39 14 40 41 40 41 41 42 43 44 43 44 44 14 45 23 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 55 56 56 119.1707 109.0007 105.8554 107.751 112.1822 108.0747 114.1167 108.6077 115.2398 114.5987 104.3893 111.6922 103.1048 106.4035 116.5894 110.6518 104.0694 114.5934 103.9984 105.4582 108.1366 102.929 108.5958 109.5186 116.6508 110.0997 106.8549 114.5852 108.6924 111.323 107.4252 107.7222 111.1531 110.7664 110.2543 110.4702 108.0227 106.0121 112.9839 109.9204 108.8997 109.3489 108.8503 106.632 112.8937 107.3254 109.2794 109.4425 110.746 106.9237 113.0946 108.5972 111.0638 109.5353 108.2942 106.0101 113.0507 105.6592 109.183 113.8531 106.6047 108.376 111.5496 107.7255 108.26 108.0911 112.9283 108.107 111.1317 110.1746 111.4593 108.434 109.1414 106.3409 111.2706 111.106 112.9307 106.7287 107.1478 107.3434 113.507 110.274 109.6957 108.1562 108.6407 106.2966 111.3334 113.4177 108.198 107.5868 107.845 108.2839 117.5177 112.5678 123.4736 113.3678 118.1994 110.7981 109.9006 112.8948 107.9727 108.0409 107.0433 111.1405 111.8931 111.4134 106.037 108.0678 108.0482 111.6337 108.6695 110.93 108.876 108.396 108.2578 113.8469 114.7307 117.7201 119.6269 117.4129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 14 14 14 7 7 7 57 57 57 6 6 6 10 10 10 16 16 16 5 5 5 10 10 10 16 16 16 5 5 5 6 6 6 16 16 16 5 5 5 6 6 6 10 10 10 4 4 4 12 12 12 24 24 24 4 4 4 7 7 7 24 24 24 4 4 4 9 9 9 25 25 25 4 4 4 8 8 8 25 25 25 1 1 1 5 5 5 18 18 18 1 1 1 5 5 5 11 11 11 6 6 6 20 20 20 21 21 21 6 6 6 13 13 13 21 21 21 6 6 6 13 13 13 20 20 20 6 6 6 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 32 32 32 33 33 33 3 3 3 8 8 8 34 34 34 1 1 1 19 19 19 22 22 22 1 1 1 17 17 17 22 22 22 1 1 1 17 17 17 19 19 19 14 14 45 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 7 7 7 14 14 14 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 5 11 18 17 19 22 8 15 34 7 12 24 7 12 24 7 12 24 8 9 25 8 9 25 8 9 25 15 28 29 15 28 29 15 28 29 37 38 39 37 38 39 37 38 39 1 11 18 1 11 18 1 11 18 17 32 33 17 32 33 17 32 33 13 20 21 13 20 21 13 20 21 11 26 27 11 26 27 11 26 27 9 30 31 9 30 31 9 30 31 42 43 44 42 43 44 42 43 44 3 15 34 3 15 34 3 15 34 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 7 30 31 7 30 31 7 30 31 13 35 36 13 35 36 13 35 36 14 40 41 14 40 41 14 40 41 10 35 36 10 35 36 10 35 36 12 40 41 12 40 41 12 40 41 2 23 45 2 23 45 2 23 45 52 53 54 52 53 54 52 53 54 55 56 55 -38.2589 -154.1028 89.2014 -17.2982 -135.7704 107.5473 61.5487 -173.3024 -56.9318 57.2334 -171.0661 -55.0833 172.6737 -55.6258 60.357 -67.8319 63.8686 179.8514 167.9734 -58.7113 54.1255 52.7541 -173.9305 -61.0938 -68.1666 65.1487 177.9855 -166.791 70.7632 -45.7153 -52.8225 -175.2682 68.2533 71.4685 -50.9773 -167.4558 -149.0686 -30.2945 90.3856 90.5474 -150.6785 -29.9985 -30.0766 88.6974 -150.6225 -165.3507 -53.8871 71.9764 61.5871 173.0507 -61.0858 -52.2824 59.1812 -174.9553 -161.0825 77.1124 -39.0829 -27.7033 -149.5084 94.2963 84.103 -37.7021 -153.8974 -52.458 71.3517 -168.1053 176.025 -60.1652 60.3778 61.43 -174.7603 -54.2173 60.4242 -62.7896 -179.8142 -165.264 71.5222 -45.5024 -51.5242 -174.7379 68.2375 165.9451 45.2661 -70.3392 51.096 -69.583 174.8117 -78.4342 160.8867 45.2815 157.694 -80.7961 39.3542 -79.8719 41.638 161.7883 45.7005 167.2104 -72.6394 174.2446 53.6555 -65.7867 48.4469 -72.1422 168.4156 -69.2636 170.1473 50.7051 57.0898 176.3341 -64.2436 178.481 -62.2748 57.1475 -63.9883 55.2559 174.6782 172.0885 -69.5779 51.5032 56.8107 175.1443 -63.7746 -63.216 55.1176 176.1987 -56.0597 63.4041 -178.9624 67.3237 -173.2125 -55.579 -177.1403 -57.6765 59.957 57.0812 177.2917 -64.9009 179.8458 -59.9437 57.8636 -64.0225 56.188 173.9954 -28.8435 92.685 -150.5737 92.4333 -146.0381 -29.2968 -152.3821 -30.8535 85.8877 177.4045 56.168 -59.2752 -57.9456 -179.1821 65.3747 60.487 -60.7495 -176.1927 52.7777 -69.9268 175.0943 171.0311 48.3265 -66.6524 -69.4186 167.8768 52.8979 -59.6553 11.668 166.1987 179.6752 -109.0015 45.5292 57.1268 128.4501 -77.0192 -68.7 51.3911 170.2913 55.3232 175.4143 -65.6855 174.8644 -65.0445 53.8557 -2.2261 151.5587 -155.6158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2121999999998 AuxInfo=1/0/N:20,21,16,18,22,9,12,15,10,11,17,23,6,5,13,19,8,4,7,14,3,2,1/E:(1,2)/rA:57OOOCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s6;s4;s7s9;s5;s3s8;s1;s10s13;s4;s12s14;s7;s2s14;s8;s8;s14;s2s19;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6298979 0.1465538 0.1375677 -9.93902 -9.93789 -9.92927 -9.91043 -9.90566 -9.89519 -9.89451 -9.89347 -9.88994 -9.88671 -9.88289 -9.88233 -9.88092 -9.87757 -9.87368 -9.87309 -9.87272 -9.86682 -1.00333 -0.94179 -0.93997 -0.77854 -0.74126 -0.73548 -0.71174 -0.68895 -0.67344 -0.64943 -0.62792 -0.61603 -0.60982 -0.60521 -0.59934 -0.57854 -0.57087 -0.54587 -0.53759 -0.50602 -0.50217 -0.46821 -0.45954 -0.45790 -0.44548 -0.44417 -0.43333 -0.42978 -0.41854 -0.40958 -0.39770 -0.39595 -0.38770 -0.37934 -0.36947 -0.36311 -0.35727 -0.35572 -0.34929 -0.34627 -0.34469 -0.34267 -0.33693 -0.33189 -0.32781 -0.32713 -0.32259 -0.31820 -0.31298 -0.30265 -0.30023 -0.29921 -0.29434 -0.29009 -0.28612 -0.27997 -0.27386 -0.26692 -0.25970 -0.25385 -0.25294 -0.24383 -0.22514 -0.20839 -0.20259 -0.19070 0.04128 0.05467 0.06009 0.06694 0.07302 0.08194 0.08800 0.08965 0.09524 0.09919 0.10556 0.10731 0.11108 0.11625 0.12050 0.12701 0.12801 0.13387 0.13584 0.13806 0.13953 0.14541 0.14967 0.15146 0.15400 0.15744 0.15922 0.16304 0.16924 0.17044 0.17505 0.17834 0.18183 0.18334 0.19037 0.19345 0.19804 0.20222 0.20233 0.20832 0.21165 0.21676 0.22198 0.22414 0.22771 0.23055 0.23410 0.23744 0.24453 0.24531 0.25401 0.25578 0.25940 0.26924 0.27457 0.27701 0.28359 0.29113 0.29515 0.30331 0.30924 0.31473 0.32059 0.32629 0.32848 0.33666 0.33868 0.34440 0.34978 0.35452 0.36067 0.36516 0.36773 0.37858 0.38423 0.38717 0.39477 0.39686 0.40602 0.40863 0.41837 0.42366 0.42658 0.43118 0.43480 0.44088 0.45060 0.45689 0.46632 0.47451 0.48325 0.48726 0.49433 0.49821 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0.20779 -0.87972 -0.42299 1.18432 -0.98623 -0.03287 -0.00188 -1.28783 -1.32718 1.10948 -0.25022 0.06403 -0.53360 0.15170 -0.88543 0.10905 -0.10560 -0.04384 -0.65979 -0.78510 0.31707 -0.20942 -0.14432 0.60395 0.19593 0.12520 0.22603 -0.18223 -0.11934 0.20935 -0.29215 -0.24163 0.40736 -0.82314 0.25689 -0.15671 -0.01864 0.00717 0.52740 -0.25152 0.30249 -0.08588 -0.24136 -0.05565 0.17029 -0.05767 -0.10136 -0.08030 -0.07988 -0.01086 0.00388 -0.02469 -0.00844 0.01123 0.04990 0.01429 0.00301 -0.00548 -0.00327 -0.00562 -0.00686 -0.00324 -0.03975 0.01356 -0.00055 0.00867 0.00201 -0.00883 0.00000 0.00032 0.00001 0.00000 0.00003 -0.00001 0.00009 0.00000 -0.00001 -0.00009 -0.00006 -0.00012 0.00000 -0.00003 0.00004 -0.00002 0.00005 0.00013 -0.00001 0.00000 -0.00002 0.00001 0.00008 0.00003 0.00282 0.13747 -0.02713 -0.01971 -0.03854 -0.01297 0.03396 -0.04744 0.00473 -0.00290 -0.03247 0.03026 0.05834 0.05008 0.00687 0.01902 0.01523 0.04917 -0.04113 -0.09579 0.02479 -0.03304 -0.16294 0.00420 0.06706 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-0.00540 -0.00140 -0.00311 0.00182 -0.00050 0.00959 0.00017 0.00242 0.00051 -0.00169 -0.00111 -0.00113 -0.00190 -0.00208 -0.02842 -0.00033 0.00001 0.00047 -0.00005 -0.00004 0.00014 0.00003 0.00033 0.00001 -0.00019 -0.00047 0.00020 0.00042 0.00009 0.00006 0.00025 0.00026 0.00112 -0.00083 0.00000 0.00001 -0.00009 0.00010 0.00017 -0.00032 0.00056 0.01072 -0.00901 -0.00560 -0.00904 -0.00764 0.00968 -0.02030 0.00307 0.00044 -0.01997 0.02109 0.02527 0.02254 0.00356 0.00964 0.00778 0.02506 -0.02559 -0.05270 0.01916 -0.02042 -0.10555 0.00475 0.04394 -0.00645 -0.00033 0.01628 0.02028 0.00271 -0.00729 -0.01553 0.00189 -0.01849 -0.01331 -0.01399 0.02933 -0.01371 0.00036 -0.01215 -0.01419 -0.00853 -0.01679 -0.02356 0.03149 -0.00490 0.02404 -0.02334 -0.01319 -0.00031 -0.00691 -0.03253 0.01455 0.04110 0.02891 -0.05611 0.00312 -0.01086 0.01921 0.05834 -0.03269 0.00526 -0.02743 0.00038 -0.00259 1.01509 0.18247 -0.13846 0.13889 0.01973 -0.13855 0.28482 0.04713 -0.17914 -0.36659 0.20189 0.31050 0.24860 0.22845 -0.04592 -0.04630 0.15242 -0.14140 -0.08746 0.08779 0.10139 0.20074 0.21344 -0.16130 -0.23856 0.00510 -0.31147 -0.08432 0.09550 0.02093 -0.42787 -0.19875 0.04362 -0.00336 0.05570 -0.27146 0.28219 -0.04358 0.22353 -0.20829 0.18459 0.34381 0.05352 0.15099 0.16643 -0.34363 -0.27529 -0.02799 -0.34093 -0.15757 0.12555 -0.11750 -0.12848 0.26276 0.25768 0.33162 0.15431 0.36824 0.13694 -0.16370 0.30508 -0.12695 0.11870 -0.09161 0.10335 -0.01212 -0.21888 0.20022 0.11139 0.07835 -0.18363 0.08702 0.14980 0.02972 -0.25183 0.06450 -0.14415 -0.11696 0.15855 -0.30107 0.16173 -0.05028 -0.23493 -0.03775 -0.07545 0.10514 0.11519 -0.05147 0.06469 -0.09919 -0.13847 -0.02282 0.19773 0.06961 0.42313 0.16434 -0.11909 -0.07746 0.21469 -0.04122 -0.37311 0.33327 -0.04295 0.10836 -0.29933 -0.06889 0.07822 -0.30059 -0.05121 -0.23535 -0.24157 0.03612 -0.12633 -0.21508 0.19735 -0.08610 -0.16619 0.25910 0.61847 -0.04756 0.33511 -0.40411 -0.62133 0.28739 0.45845 -0.36688 1.48707 0.66429 0.79363 -0.34039 0.13801 -0.11450 -0.03867 -0.15907 0.32756 -0.44103 0.02711 -0.35506 0.08837 0.24184 -0.00498 0.03179 -0.09469 0.22882 -0.11229 -0.11121 0.13866 0.06194 -0.28032 0.11437 -0.09391 -0.25812 -0.47948 -0.19923 0.09455 0.25439 0.23982 0.01406 -0.00857 -0.15771 0.08649 0.19344 0.01500 -0.08713 -0.19649 0.35173 -0.00471 0.00709 -0.17905 -0.25966 0.09040 0.15160 0.12352 0.09907 -0.01359 0.10993 0.02100 0.17418 -0.10124 0.18872 0.05993 -0.22141 -0.03086 0.05090 -0.44133 -0.00289 -0.01230 0.01024 0.00142 -0.00623 -0.03616 0.01987 0.01024 0.01796 0.01068 0.00821 -0.02607 0.00133 0.01118 0.01075 -0.01666 0.00098 0.00012 0.01126 0.04029 0.01969 -0.00080 -0.00178 0.00315 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -0.7008 1.7594 -0.6228 1.9936 -155.9361 -142.0982 -138.7761 17.6757 -16.1470 3.3700 -10.3326 3.5053 6.8273 17.6757 -16.1470 3.3700 45.2882 2.2385 14.7705 6.3285 16.8054 5.9945 -1.4813 2.2302 -1.4971 17.3103 -8601.4018 -1608.8366 -1037.4138 422.3380 -441.0617 -47.3330 -3.2901 -5.7209 -14.8071 -1722.2597 -1473.6483 -446.1959 59.3824 -3.2286 -33.1375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:20,21,16,18,22,9,12,15,10,11,17,23,6,5,13,19,8,4,7,14,3,2,1/E:(1,2)/rA:57OOOCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s6;s4;s7s9;s5;s3s8;s1;s10s13;s4;s12s14;s7;s2s14;s8;s8;s14;s2s19;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6093682 0.1405977 0.1332915 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= 286 286 286 286 286 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 21321 NPrTT= 105696 LenC2= 19085 LenP2D= 60041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.76D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 284 284 285 285 285 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1006.20364377846 -1006.36069287904 -0.157049100580 -1006.74468110799 -0.383988228946 -1006.75048928911 -0.005808181124 -1006.76018930532 -0.009700016205 -1006.76075417410 -0.000564868789 -1006.76077854919 -0.000024375086 -1006.76078269122 -0.000004142031 -1006.76090846471 -0.000125773488 -1006.76091558043 -0.000007115723 -1006.76091538671 0.000000193726 -1006.76091567840 -0.000000291690 -1006.76091568319 -0.000000004791 -1006.76091568361 -0.000000000427 -1006.76091568365 -0.000000000031 -1006.76091568372 -0.000000000075 -1006.76091568 16 1.002958425446e+03 -6.880249735225e+03 2.603038187956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288652 IEndB= 288652 NGot= 939524096 MDV= 939341187 LenX= 939341187 LenY= 939251942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.75697723e-01 6.92187498e-01 -2.45024952e-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 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 0.001772034 -0.015568834 0.011010791 0.030771502 -0.045331956 0.042450178 -0.023583293 0.013368569 -0.015230649 0.001503278 -0.000951229 -0.002778990 -0.006951832 0.002381585 0.002571292 -0.002091269 -0.001029383 -0.001566531 -0.018458379 -0.010249951 -0.013283036 0.002056923 -0.007893945 0.000486813 -0.000425438 0.004994173 -0.001379791 0.003802488 -0.002363276 0.001151254 0.001329955 -0.001585439 0.005164297 -0.007331692 0.006722356 0.001834885 0.017518633 -0.000055724 -0.003586849 0.005436376 0.027171715 0.009091449 -0.005122535 0.001116478 -0.002139131 -0.002670906 0.000492377 -0.002474504 0.005244791 0.000253735 -0.009697251 -0.005224572 -0.003493428 -0.006957606 -0.024297992 0.020914276 -0.012609313 -0.002964622 0.002852472 -0.002586928 0.006130756 0.001744727 0.000648163 0.002270167 0.000055465 0.005955888 0.010015283 0.010846998 -0.031088317 -0.001591828 -0.005409907 0.007445449 0.002258339 0.003804413 0.008046505 -0.002048090 -0.001286055 -0.008922020 -0.004991444 -0.004559209 0.003386420 0.003621666 0.004206692 -0.003649476 0.003749854 0.000498964 0.008124093 0.001994529 0.004932627 0.005321182 0.004887185 -0.003381537 -0.003748074 -0.003619719 0.003578433 0.002990745 -0.003393109 0.001383700 -0.007709554 0.010305004 -0.001728217 0.011005604 -0.003014668 0.004105739 0.003730692 -0.002053479 -0.003763733 -0.007297530 -0.007388934 0.003537133 0.000245532 0.007724641 0.002810973 -0.001184152 0.000630103 -0.007006410 -0.001825263 0.004059043 -0.005034868 -0.005055646 0.003691968 0.003079413 0.004886990 -0.008220154 -0.000127524 -0.003106768 0.002889005 0.007877944 -0.003335832 0.004273595 -0.004681717 0.004616642 0.011007495 0.007455379 0.005398068 0.005126107 -0.005174746 -0.000789683 -0.005021120 0.000581357 0.002459719 0.001461788 0.004828462 -0.005537733 -0.007809536 0.000981027 -0.001741312 0.002055519 -0.005385205 -0.001514531 0.003520370 0.000912152 0.007687580 -0.006473854 0.002434616 -0.000331588 0.002615879 -0.005191343 0.001175175 0.003987481 0.006285474 0.000480000 -0.014180928 -0.005456739 -0.002513764 0.011658670 -0.001288039 -0.002817139 -0.010441032 -0.008211008 0.009093559 0.045331956 0.008985990 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1006.79023252988 -1006.79024730680 -0.000014776920 -1006.79024591350 0.000001393299 -1006.79024766777 -0.000001754268 -1006.79024768921 -0.000000021443 -1006.79024769378 -0.000000004570 -1006.79024769386 -0.000000000079 -1006.79024769394 -0.000000000084 -1006.79024769 8 1.001554729612e+03 -6.814828768640e+03 2.571157770584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288652 IEndB= 288652 NGot= 939524096 MDV= 939341187 LenX= 939341187 LenY= 939251942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760063 -18.753129 -18.745447 -9.959182 -9.952853 -9.945299 -9.943143 -9.936150 -9.915080 -9.913383 -9.902167 -9.901657 -9.901222 -9.898577 -9.892367 -9.891105 -9.889062 -9.887181 -9.885904 -9.882054 -9.880915 -9.877751 -9.875688 -0.950633 -0.920721 -0.912552 -0.778871 -0.737251 -0.733765 -0.710468 -0.685975 -0.672463 -0.647562 -0.627320 -0.617617 -0.610033 -0.607543 -0.601068 -0.576677 -0.562926 -0.544697 -0.528452 -0.504397 -0.497734 -0.467172 -0.456834 -0.449548 -0.441792 -0.431894 -0.429293 -0.426565 -0.416305 -0.404968 -0.395927 -0.394716 -0.387051 -0.376473 -0.367826 -0.364152 -0.359259 -0.351944 -0.349025 -0.346127 -0.342705 -0.338206 -0.334666 -0.330596 -0.330021 -0.325351 -0.319237 -0.315491 -0.311818 -0.304927 -0.301501 -0.299044 -0.297554 -0.293393 -0.288978 -0.282543 -0.277784 -0.272063 -0.265216 -0.260379 -0.254417 -0.246710 -0.229137 -0.211523 -0.209518 -0.187737 0.031147 0.036329 0.046119 0.053720 0.057579 0.076049 0.078933 0.085017 0.090084 0.090531 0.096718 0.102302 0.106719 0.108573 0.115473 0.116884 0.119905 0.125873 0.128522 0.130378 0.131585 0.136587 0.142331 0.143722 0.145945 0.148619 0.151050 0.152901 0.161242 0.163932 0.165688 0.173053 0.173977 0.176582 0.180224 0.183071 0.186678 0.188850 0.194505 0.201989 0.206750 0.208050 0.211043 0.216421 0.217240 0.220491 0.223298 0.226911 0.231466 0.239678 0.242424 0.246785 0.251576 0.260626 0.264494 0.267969 0.276831 0.281846 0.289751 0.295451 0.297206 0.306800 0.308565 0.316454 0.318944 0.320980 0.334161 0.336496 0.344760 0.350738 0.356104 0.360411 0.362645 0.369434 0.370920 0.375742 0.378456 0.390913 0.393583 0.396076 0.401273 0.407450 0.412640 0.418235 0.421433 0.431024 0.436082 0.443507 0.455337 0.466538 0.468792 0.472610 0.484700 0.487750 0.490411 0.509714 0.514080 0.522374 0.528342 0.538399 0.540126 0.551773 0.559572 0.560860 0.572482 0.583289 0.591074 0.596620 0.603124 0.606539 0.635479 0.665283 0.668688 0.688249 0.697774 0.709565 0.736408 0.775186 0.794620 0.810495 0.831545 0.840486 0.854626 0.870898 0.878944 0.891372 0.909206 0.911756 0.926721 0.928707 0.933873 0.946122 0.954531 0.966842 0.980284 0.984113 0.992098 1.008952 1.018119 1.021195 1.037750 1.041397 1.045175 1.068621 1.069130 1.077501 1.097429 1.109124 1.110247 1.126497 1.134284 1.146437 1.152709 1.156208 1.160537 1.168037 1.173981 1.184038 1.190930 1.197987 1.206545 1.223131 1.229352 1.237642 1.249521 1.266183 1.268914 1.286123 1.297765 1.310782 1.320646 1.336339 1.349280 1.350350 1.373142 1.382894 1.433694 1.450492 1.456350 1.494854 1.541724 1.575360 1.619192 1.700697 1.784492 1.901084 22.411993 22.475925 22.539081 22.566174 22.602597 22.610139 22.622041 22.626330 22.645030 22.653471 22.656787 22.669072 22.685123 22.694771 22.697615 22.703148 22.713084 22.757254 22.762470 22.804793 41.525816 41.552038 41.634122 29.118073 29.117912 29.116736 15.960520 15.960527 15.955855 15.959775 15.957279 15.959051 15.959314 15.956298 15.956420 15.957692 15.956868 15.956753 15.956699 15.955807 15.955954 15.955863 15.954882 15.955146 15.955405 15.955724 2.286301 2.512772 2.388352 1.322303 1.451889 1.457238 1.407839 1.464457 1.497325 1.432850 1.341899 1.362504 1.425037 1.651388 1.603052 1.485374 1.454263 1.353269 1.555066 1.388407 1.560334 1.124646 1.228379 1.469394 1.126145 1.332435 1.012477 1.175287 1.055368 1.160319 1.099697 1.099264 1.081381 1.100941 1.186823 1.266300 1.105089 1.137154 1.215398 1.085430 1.127593 1.135625 1.131295 1.126167 1.340743 1.290514 1.399358 1.439080 1.463834 1.276079 1.356241 1.378808 1.451902 1.306952 1.365855 1.428784 1.508499 1.260737 1.330697 1.768889 1.742696 1.603892 1.868681 2.124328 2.254104 2.337610 1.813920 1.586521 1.781956 1.784832 1.438107 1.304466 1.202919 1.168015 1.259827 1.255439 1.218589 1.276230 1.257131 1.124734 1.144012 1.196614 1.370079 1.196205 1.248964 1.172513 1.250508 1.302014 1.419534 1.300080 1.300040 1.086656 1.412208 1.239580 1.422168 1.186170 1.361759 1.349774 1.317303 1.276335 1.286918 1.257690 1.317220 1.398734 1.301646 1.343016 1.317888 1.387258 1.306501 1.464105 1.406751 1.244464 1.483017 1.264131 1.452508 1.374546 1.444461 1.565766 1.491094 1.554328 1.419278 1.488626 1.762076 1.661027 1.554719 1.739938 1.568825 1.587183 1.531766 1.618455 1.699177 1.684819 1.475048 1.872588 1.899072 1.638516 1.779180 2.196811 2.008084 2.202366 1.629172 1.946056 2.007392 2.401116 2.078219 2.121308 2.009656 2.201019 2.529643 2.811853 1.897136 2.696399 1.995841 2.082357 2.306880 2.172407 2.220540 1.890335 2.072916 1.943841 2.037894 1.962618 1.861977 1.935081 2.178118 2.061846 1.902796 2.020590 2.045237 1.931505 2.028552 2.125371 2.004561 2.031930 2.085405 2.033038 2.047626 1.953196 2.078076 2.182431 2.080997 2.274194 2.301745 2.282576 2.268922 2.534721 2.647563 2.609742 2.695979 2.599198 2.613001 2.570387 2.869746 2.880533 2.988626 2.983768 2.827293 2.747533 2.975483 2.945081 2.965656 2.992106 3.001047 2.852731 2.877684 2.902163 2.986573 2.764973 2.915141 2.860541 2.817017 2.758254 2.760260 2.778364 2.868174 2.748276 2.699285 2.724165 2.795036 2.743861 2.764557 2.722302 2.750285 2.803191 2.847739 2.779258 2.798763 2.760457 2.766539 2.798256 2.890738 2.829049 2.839869 2.701672 2.887524 2.819571 2.835120 3.089813 2.944564 3.027334 2.967784 3.036321 3.072417 3.110384 3.016841 3.163124 3.291383 3.454840 3.472948 5.132974 4.955414 5.400436 57.419854 57.416230 57.412823 57.403662 57.409688 57.408551 57.400575 57.389339 57.392110 57.394163 57.397644 57.401237 57.393841 57.383524 57.390868 57.393541 57.378743 57.399378 57.403114 57.405361 105.845334 105.845768 105.840076 1.001554729612D+03 PT12496.300S 2017-09-14T16:25:26.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13226 0.85938 0.93033 0.95493 1.07096 1.11329 1.27312 0.25090 0.29494 0.41868 1.13259 0.85902 0.97257 0.93955 1.36402 1.01688 0.99113 0.45708 0.25653 0.24352 1.13227 0.85949 0.94044 0.91430 1.00606 1.27041 1.19286 0.26033 0.45990 0.38987 1.17437 0.81375 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0.92861 0.87628 0.24451 0.25415 0.17557 1.17422 0.81408 0.71907 0.65737 0.88050 0.90311 0.90786 0.12173 0.19132 0.17157 1.17419 0.81414 0.72433 0.72387 0.93177 0.92243 0.88651 0.25567 0.24867 0.16984 1.17428 0.81392 0.76413 0.51560 0.93930 0.80572 0.87495 0.13915 0.04906 0.06884 1.17419 0.81420 0.72159 0.72279 0.92558 0.92074 0.88357 0.21254 0.24389 0.16459 1.17423 0.81416 0.72371 0.72175 0.91122 0.90842 0.89806 0.22752 0.21383 0.20937 1.17422 0.81418 0.72735 0.70000 0.92814 0.92235 0.87787 0.25002 0.23464 0.15710 1.17424 0.81421 0.76137 0.60261 0.99098 0.88077 0.78557 0.19214 0.12342 0.07509 0.51997 0.27452 0.51977 0.31636 0.52219 0.25368 0.52106 0.26375 0.52110 0.25272 0.51976 0.27563 0.51526 0.25335 0.51779 0.26120 0.52160 0.24719 0.52128 0.25315 0.52578 0.27617 0.51659 0.26501 0.51772 0.25401 0.51926 0.24999 0.51928 0.25012 0.52003 0.25202 0.52124 0.25615 0.51724 0.26278 0.52041 0.22998 0.52049 0.25469 0.51518 0.25111 0.52566 0.22880 0.51696 0.26644 0.51298 0.25919 0.52069 0.24130 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13239 0.85931 0.93643 0.96418 1.06195 1.07829 1.26429 0.29647 0.32082 0.42838 1.13274 0.85892 0.97801 0.96503 1.27701 1.07410 0.95338 0.45064 0.31349 0.29038 1.13236 0.85942 0.94469 0.92871 0.98876 1.19686 1.24865 0.28244 0.41602 0.44529 1.17439 0.81375 0.71199 0.61371 0.84688 0.85851 0.84794 -0.04075 -0.05607 -0.15353 1.17434 0.81386 0.71478 0.64487 0.85861 0.85157 0.90183 0.03073 0.01120 0.17456 1.17437 0.81392 0.71371 0.65890 0.85422 0.85878 0.88561 -0.03745 0.01877 0.11738 1.17454 0.81376 0.74070 0.51585 0.73367 0.90377 0.84047 -0.01763 -0.00650 -0.05825 1.17440 0.81386 0.71740 0.55453 0.85344 0.85051 0.85333 0.06315 -0.04686 -0.09248 1.17426 0.81412 0.71783 0.65643 0.86458 0.88856 0.91370 0.11935 0.15579 0.21719 1.17429 0.81412 0.71919 0.67198 0.86595 0.88599 0.90607 0.08212 0.15244 0.23876 1.17429 0.81406 0.72219 0.66228 0.86405 0.88818 0.91085 0.10334 0.17118 0.21799 1.17426 0.81413 0.71654 0.65524 0.85342 0.89235 0.91918 0.07349 0.18237 0.24306 1.17450 0.81396 0.73770 0.58477 0.69766 0.90152 0.92492 -0.01534 0.08118 0.19322 1.17450 0.81388 0.74764 0.46920 0.84212 0.75762 0.89898 -0.07718 -0.05072 0.00356 1.17425 0.81412 0.72054 0.64353 0.87040 0.89148 0.91317 0.09488 0.16701 0.20349 1.17421 0.81418 0.71826 0.75992 0.92454 0.92286 0.86992 0.23177 0.24442 0.17392 1.17427 0.81411 0.71871 0.67435 0.87076 0.89811 0.89824 0.13224 0.17051 0.15663 1.17423 0.81419 0.72440 0.71809 0.92454 0.92046 0.87343 0.22787 0.24942 0.15801 1.17443 0.81391 0.76087 0.56559 0.89156 0.87775 0.79346 0.09157 0.06825 0.09396 1.17422 0.81422 0.72051 0.72646 0.91718 0.91694 0.88005 0.20691 0.24102 0.16348 1.17426 0.81418 0.72270 0.72925 0.90418 0.90263 0.89326 0.22066 0.20385 0.20649 1.17424 0.81425 0.72586 0.70270 0.92269 0.92525 0.86774 0.22881 0.24674 0.15006 1.17441 0.81421 0.76405 0.62285 0.95415 0.91632 0.72359 0.18345 0.13085 0.08803 0.51601 0.27383 0.51433 0.32335 0.51608 0.27440 0.51657 0.27301 0.51713 0.25907 0.51434 0.28426 0.51132 0.25847 0.51418 0.27182 0.51758 0.25019 0.51569 0.26987 0.51690 0.30100 0.51217 0.26659 0.51374 0.26765 0.51508 0.26044 0.51463 0.26845 0.51527 0.26644 0.51598 0.26663 0.51337 0.27942 0.51401 0.25941 0.51533 0.26510 0.50928 0.25929 0.51684 0.25652 0.51233 0.27525 0.50964 0.27001 0.51638 0.24831 0.51264 0.29609 0.51196 0.26113 0.51108 0.27169 0.51403 0.26515 0.50654 0.22846 0.51051 0.28383 0.50937 0.25160 0.51461 0.27828 0.49142 0.18389 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 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 -0.342495 -0.293700 -0.443189 0.383187 -0.176342 -0.058208 0.359618 0.258722 -0.521800 -0.510921 -0.528415 -0.524029 -0.094078 0.420394 -0.492861 -0.833986 -0.507923 -0.784647 -0.131347 -0.760997 -0.771477 -0.758349 -0.371900 0.210158 0.162315 0.209521 0.210427 0.223798 0.201392 0.230206 0.214001 0.232222 0.214444 0.182096 0.221239 0.218606 0.224472 0.216923 0.218295 0.217395 0.207208 0.226582 0.219575 0.231427 0.226647 0.212417 0.220350 0.235301 0.191264 0.226902 0.217226 0.220823 0.265005 0.205657 0.239036 0.207113 0.324696 0.00000 -4.63938584e-01 2.68725909e-01 -6.70240153e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1792 0.6830 -1.7036 2.1816 -163.0173 -140.1183 -142.1374 16.3005 -18.0279 2.1266 -14.5930 8.3060 6.2869 16.3005 -18.0279 2.1266 3.4389 -7.8316 7.7669 20.6826 -18.7287 -43.4400 -16.3130 0.8426 -3.1551 21.0360 -9231.5585 -1613.7790 -1111.0881 380.4267 -605.5699 -62.7204 -0.0961 -59.0315 -13.2188 -1717.9830 -1634.0205 -461.2490 29.5268 -8.9822 -14.5468 0 -1006.7902477 8.398E-9 2.89E-5 -10.8495108,6.1753405,4.6741702,12.1190032,-13.4033083,1.5810808 C01 [X(C20H34O3)] -0.4639386 0.2687259 -0.6702402 @ 0.000044618 0.000020320 0.000009828 -0.000020856 0.000037851 0.000047742 -0.000039221 0.000012031 0.000013060 0.000002210 -0.000008065 -0.000001234 0.000015720 -0.000013810 0.000013135 0.000024476 0.000014341 0.000002180 -0.000051173 -0.000003506 -0.000053877 -0.000023459 0.000037530 0.000004099 0.000023102 0.000018433 0.000013066 -0.000004504 0.000002792 0.000026571 -0.000010146 0.000010606 -0.000008204 0.000005201 -0.000015373 0.000010124 0.000048027 -0.000039123 0.000010403 0.000046199 -0.000033840 -0.000000142 0.000026051 -0.000043352 0.000011795 0.000024603 0.000010789 0.000019023 -0.000027372 0.000000276 -0.000004997 0.000005859 0.000022616 0.000064796 -0.000155400 -0.000106380 0.000091563 0.000005353 0.000027644 0.000020060 0.000004747 0.000016919 0.000000622 0.000018779 0.000004965 -0.000061362 0.000112950 0.000047418 -0.000151678 -0.000002825 -0.000007048 0.000009904 0.000003973 -0.000002424 -0.000005808 -0.000003764 -0.000005437 -0.000013458 0.000003208 0.000003812 -0.000010992 0.000002521 0.000000664 0.000006145 0.000013071 -0.000002529 0.000011042 0.000006144 -0.000009630 0.000007420 0.000008285 -0.000005221 -0.000007030 -0.000004435 0.000012866 0.000011492 0.000009988 0.000011987 0.000009154 -0.000003085 0.000004969 -0.000004808 0.000003483 0.000015623 0.000010200 -0.000002940 0.000019351 -0.000007452 -0.000018333 0.000017078 -0.000012259 -0.000014145 0.000001885 -0.000009996 -0.000004991 0.000010276 -0.000011231 0.000011659 -0.000006251 -0.000021468 0.000000297 -0.000001606 0.000006201 -0.000004057 -0.000004953 -0.000034763 0.000002669 0.000012190 -0.000018035 -0.000000463 -0.000009200 -0.000021669 0.000032102 -0.000010063 0.000014635 -0.000008044 0.000010131 -0.000001452 -0.000016488 0.000001654 -0.000010328 -0.000015313 0.000024078 -0.000006580 -0.000006357 0.000003431 0.000012695 -0.000007545 0.000000545 -0.000017930 -0.000011910 -0.000007681 0.000002087 -0.000007347 -0.000006855 0.000022909 0.000003975 -0.000024871 0.000020874 0.000003177 -0.000016155 0.000014787 -0.000037321 -0.000024558 0.000025005 -0.000027543 -0.000036353 -0.000023593 0.000016594 0.000009212 -0.000022272 288.2121999999998 AuxInfo=1/0/N:20,21,16,18,22,9,12,15,10,11,17,23,6,5,13,19,8,4,7,14,3,2,1/E:(1,2)/rA:57OOOCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s6;s4;s7s9;s5;s3s8;s1;s10s13;s4;s12s14;s7;s2s14;s8;s8;s14;s2s19;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000177380 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C20H34O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:20,21,16,18,22,9,12,15,10,11,17,23,6,5,13,19,8,4,7,14,3,2,1/E:(1,2)/rA:57OOOCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s6;s4;s7s9;s5;s3s8;s1;s10s13;s4;s12s14;s7;s2s14;s8;s8;s14;s2s19;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6091.inp" -scrdir="/scratch/" chk=000177380-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 000177380 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 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 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 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 (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| 0.000195 0.000050 0.030794 0.005950 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.370656e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2235.3260205073 298 688 298 89 89 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 57 57 57 1.00e+00 60 F C20H34O3 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 0 288.2121999999998 AuxInfo=1/0/N:20,21,16,18,22,9,12,15,10,11,17,23,6,5,13,19,8,4,7,14,3,2,1/E:(1,2)/rA:57OOOCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s6;s4;s7s9;s5;s3s8;s1;s10s13;s4;s12s14;s7;s2s14;s8;s8;s14;s2s19;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6093682 0.1405977 0.1332915 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= 21321 NPrTT= 105696 LenC2= 19085 LenP2D= 60041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.76D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 281 281 281 283 283 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1006.26666930540 -1006.40736424743 -0.140694942029 -1006.76490545170 -0.357541204266 -1006.77255094949 -0.007645497789 -1006.78917781038 -0.016626860894 -1006.79036183100 -0.001184020618 -1006.79040030970 -0.000038478704 -1006.79041145770 -0.000011147998 -1006.79023536238 0.000176095320 -1006.79024226801 -0.000006905626 -1006.79024148713 0.000000780872 -1006.79024255918 -0.000001072041 -1006.79024257221 -0.000000013038 -1006.79024257413 -0.000000001917 -1006.79024257432 -0.000000000190 -1006.79024257442 -0.000000000097 -1006.79024257442 -0.000000000001 -1006.79024257 17 1.001554771123e+03 -6.814828756703e+03 2.571157722498e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289156 IEndB= 289156 NGot= 939524096 MDV= 939340683 LenX= 939340683 LenY= 939251438 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523224 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 2.02D+02 2.46D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 2.51D+01 4.50D-01. 171 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 5.86D-02 2.31D-02. 171 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 1.45D-05 2.19D-04. 74 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 9.97D-10 2.26D-06. 3 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 7.06D-14 2.55D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 761 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.271 -1.983 201.536 -2.830 -1.789 184.065 359.315 1.421 348.379 5.746 -1.565 339.952 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12839S 2017-09-14T17:20:32.000+02:00 -18.76006 -18.75313 -18.74544 -9.95918 -9.95285 -9.94530 -9.94315 -9.93615 -9.91508 -9.91339 -9.90217 -9.90166 -9.90122 -9.89858 -9.89237 -9.89110 -9.88907 -9.88718 -9.88590 -9.88205 -9.88091 -9.87774 -9.87569 -0.95063 -0.92072 -0.91255 -0.77887 -0.73725 -0.73377 -0.71047 -0.68598 -0.67246 -0.64756 -0.62732 -0.61762 -0.61003 -0.60754 -0.60107 -0.57668 -0.56293 -0.54470 -0.52845 -0.50440 -0.49773 -0.46717 -0.45683 -0.44955 -0.44179 -0.43189 -0.42929 -0.42657 -0.41631 -0.40497 -0.39593 -0.39472 -0.38705 -0.37647 -0.36783 -0.36415 -0.35926 -0.35194 -0.34902 -0.34613 -0.34270 -0.33821 -0.33467 -0.33060 -0.33002 -0.32535 -0.31924 -0.31549 -0.31182 -0.30493 -0.30150 -0.29904 -0.29755 -0.29339 -0.28898 -0.28254 -0.27778 -0.27206 -0.26522 -0.26038 -0.25442 -0.24671 -0.22914 -0.21153 -0.20952 -0.18773 0.03115 0.03633 0.04612 0.05372 0.05758 0.07605 0.07893 0.08502 0.09009 0.09053 0.09672 0.10230 0.10672 0.10857 0.11547 0.11689 0.11990 0.12587 0.12852 0.13039 0.13159 0.13659 0.14233 0.14372 0.14594 0.14862 0.15105 0.15290 0.16124 0.16393 0.16569 0.17305 0.17398 0.17658 0.18023 0.18307 0.18668 0.18885 0.19450 0.20198 0.20675 0.20805 0.21104 0.21642 0.21724 0.22049 0.22330 0.22691 0.23146 0.23968 0.24243 0.24679 0.25157 0.26062 0.26450 0.26797 0.27683 0.28185 0.28975 0.29545 0.29721 0.30680 0.30857 0.31645 0.31894 0.32098 0.33415 0.33650 0.34476 0.35074 0.35611 0.36041 0.36265 0.36944 0.37092 0.37574 0.37846 0.39091 0.39358 0.39608 0.40128 0.40745 0.41264 0.41824 0.42143 0.43103 0.43608 0.44351 0.45533 0.46654 0.46879 0.47261 0.48471 0.48776 0.49041 0.50972 0.51409 0.52238 0.52835 0.53840 0.54013 0.55178 0.55958 0.56086 0.57248 0.58329 0.59107 0.59663 0.60312 0.60654 0.63547 0.66529 0.66868 0.68825 0.69777 0.70957 0.73641 0.77518 0.79462 0.81050 0.83155 0.84049 0.85463 0.87091 0.87894 0.89137 0.90921 0.91175 0.92672 0.92870 0.93387 0.94613 0.95453 0.96684 0.98028 0.98411 0.99209 1.00895 1.01812 1.02119 1.03775 1.04140 1.04517 1.06862 1.06913 1.07750 1.09743 1.10912 1.11025 1.12650 1.13428 1.14644 1.15271 1.15621 1.16054 1.16803 1.17398 1.18404 1.19093 1.19799 1.20655 1.22313 1.22936 1.23764 1.24952 1.26618 1.26891 1.28612 1.29776 1.31078 1.32065 1.33634 1.34928 1.35035 1.37314 1.38289 1.43369 1.45049 1.45634 1.49486 1.54172 1.57535 1.61918 1.70070 1.78448 1.90109 22.41199 22.47592 22.53908 22.56618 22.60259 22.61014 22.62204 22.62633 22.64503 22.65347 22.65679 22.66907 22.68512 22.69477 22.69761 22.70315 22.71308 22.75725 22.76247 22.80479 41.52582 41.55204 41.63413 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 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 -0.342573 -0.293707 -0.443164 0.383287 -0.176601 -0.058504 0.359704 0.258962 -0.521683 -0.510876 -0.528448 -0.523988 -0.094250 0.420607 -0.492781 -0.833977 -0.507981 -0.784546 -0.131358 -0.761058 -0.771523 -0.758346 -0.371916 0.210218 0.162363 0.209509 0.210422 0.223789 0.201407 0.230205 0.214002 0.232229 0.214447 0.182117 0.221231 0.218586 0.224447 0.216925 0.218292 0.217402 0.207213 0.226560 0.219546 0.231393 0.226638 0.212410 0.220353 0.235298 0.191266 0.226910 0.217248 0.220810 0.264992 0.205651 0.239035 0.207110 0.324694 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C C C C C C C C C C C -0.342573 -0.293707 -0.118470 0.383287 0.033617 0.103859 0.359704 0.258962 -0.101752 -0.085681 -0.084240 -0.077312 0.087867 0.420607 -0.052965 -0.174314 -0.083365 -0.107046 0.095280 -0.092997 -0.136099 -0.066893 0.074230 0.00000 4.66514135e-01 2.54900107e-01 6.73979446e-01 2.58271008e+02 -1.98255620e+00 2.01536375e+02 -2.82984552e+00 -1.78868689e+00 1.84065221e+02 -16.6868 -10.8664 -8.2545 -0.0002 0.0006 0.0008 39.8182 58.2677 71.7382 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.6904 58.0511 71.5722 81.7279 89.9690 119.3485 133.2751 142.6993 162.3785 183.5132 191.0393 200.9424 207.2974 216.6787 234.6382 242.8403 254.5763 262.4816 273.7147 280.4604 296.2201 306.9701 307.3609 316.1377 322.7370 328.0644 336.8247 338.6110 380.6410 398.8237 414.2522 415.2133 439.3892 448.7823 478.5085 489.8872 503.3906 511.2293 537.5797 545.6537 592.0235 607.7224 665.9777 700.4831 719.3120 729.4078 744.1368 759.6114 801.5795 812.2340 818.7251 839.3611 851.4262 887.6351 898.2830 909.8219 912.5189 923.0255 931.4935 939.0091 945.4494 957.1354 974.0194 977.0970 981.6777 993.0020 996.2911 1013.2969 1020.0530 1023.4679 1027.6576 1039.0889 1062.5878 1077.2068 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