Gaussian 09 GINC-KIMIK2031 CBGUSER 000164961 EM64L-G09RevD.01 11-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 316.2222999999998 0 1 AuxInfo=1/0/N:17,18,14,13,15,22,12,11,19,23,25,20,16,24,7,5,8,10,21,6,9,4,1,3,2/CRV:10.3,13.3,14.3,19.3,24.1,25.1/rA:55OO1O1OCCCCCCCCCCCC3CCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s6;s6;s8s11;s5;s7;s10s13;s9;s6;s14s16;s9;s1s9;s2s10;s19;s16;s3s22s23;s4s21;s5;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s23;s25;s25;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11995.inp" -scrdir="/scratch/" chk=000164961.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 000164961 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 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 21 22 22 22 23 23 25 25 20 54 21 24 25 55 6 7 13 26 10 11 17 8 14 27 9 12 28 16 19 20 15 21 29 12 30 31 32 33 15 34 35 18 36 37 38 39 18 23 40 41 42 43 44 22 45 46 47 48 25 24 49 50 24 51 52 53 1.4097 0.9722 1.2301 1.2294 1.4121 0.9724 1.5437 1.5322 1.525 1.1032 1.5447 1.5345 1.5511 1.561 1.5338 1.0956 1.5776 1.5535 1.1024 1.5343 1.5567 1.5454 1.543 1.4971 1.0988 1.5393 1.0976 1.0955 1.0939 1.0956 1.5395 1.0946 1.0956 1.5233 1.0963 1.0978 1.0949 1.0966 1.5106 1.3436 1.0946 1.0962 1.0931 1.0968 1.097 1.5206 1.0993 1.0966 1.0938 1.0939 1.5139 1.5053 1.0981 1.0896 1.4807 1.0849 1.0912 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 25 6 6 6 7 7 13 5 5 5 10 10 11 5 5 5 8 8 14 7 7 7 9 9 12 8 8 8 16 16 19 6 6 6 15 15 21 6 6 6 12 12 30 8 8 8 11 11 32 5 5 5 15 15 34 7 7 7 18 18 36 10 10 10 13 13 38 9 9 18 6 6 6 40 40 41 14 14 14 16 16 43 9 9 9 22 22 45 1 1 1 9 9 47 2 2 10 19 19 19 24 24 49 16 16 24 3 3 22 4 4 4 21 21 52 1 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 54 55 7 13 26 13 26 26 10 11 17 11 17 17 8 14 27 14 27 27 9 12 28 12 28 28 16 19 20 19 20 20 15 21 29 21 29 29 12 30 31 30 31 31 11 32 33 32 33 33 15 34 35 34 35 35 18 36 37 36 37 37 13 38 39 38 39 39 18 23 23 40 41 42 41 42 42 16 43 44 43 44 44 22 45 46 45 46 46 9 47 48 47 48 48 10 25 25 24 49 50 49 50 50 24 51 51 22 23 23 21 52 53 52 53 53 107.3248 107.4869 112.9383 103.3942 108.3208 119.094 106.5798 105.9706 99.3257 107.7333 113.8931 114.7946 111.035 109.773 108.7991 111.4203 109.3925 110.0609 109.6032 107.5438 112.8254 111.8857 105.7158 113.9192 106.3072 105.3741 109.5081 108.296 111.9712 109.9783 108.1838 108.8937 104.2619 114.425 110.2988 112.4096 107.3817 107.8548 111.6514 110.2048 110.8313 108.6571 108.7773 106.5589 113.5543 110.5117 109.9591 108.6572 107.5499 106.3124 103.7624 112.1627 111.5067 111.2265 110.5761 107.639 111.1857 110.1769 110.1628 108.6759 109.6893 106.8413 106.3932 114.2122 109.6536 109.7687 110.2228 106.6037 116.6817 123.994 119.3143 112.5465 110.7174 112.7718 107.2929 106.7053 106.4409 112.1123 109.5748 108.5528 109.0568 111.2376 106.1229 113.6435 109.3402 110.7791 107.9729 108.4473 106.3667 107.7973 107.4423 108.7847 111.7027 112.713 108.2353 121.2994 122.4179 116.2827 110.3873 107.2532 115.5541 106.9041 110.5749 105.6515 121.4047 121.881 116.6245 121.8378 119.8853 118.1611 110.6765 108.7389 108.1937 110.5579 109.0051 109.6293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 54 54 54 55 55 55 7 7 7 13 13 13 26 26 26 6 6 6 13 13 13 26 26 26 6 6 6 7 7 7 26 26 26 5 5 5 11 11 11 17 17 17 5 5 5 10 10 10 17 17 17 5 5 5 10 10 10 11 11 11 5 5 5 14 14 14 27 27 27 5 5 5 8 8 8 27 27 27 7 7 7 12 12 12 28 28 28 7 7 7 9 9 9 28 28 28 8 8 19 19 20 20 8 8 8 16 16 16 20 20 20 8 8 8 16 16 16 19 19 19 6 6 6 21 21 21 29 29 29 6 6 15 15 29 29 6 6 6 30 30 30 31 31 31 5 5 5 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 9 9 9 23 23 23 9 9 18 18 9 9 9 45 45 45 46 46 46 2 2 2 10 10 10 19 19 49 49 50 50 16 16 51 51 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 20 20 20 25 25 25 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 24 24 24 24 24 24 24 24 24 24 9 47 48 21 52 53 10 11 17 10 11 17 10 11 17 8 14 27 8 14 27 8 14 27 15 34 35 15 34 35 15 34 35 15 21 29 15 21 29 15 21 29 12 30 31 12 30 31 12 30 31 40 41 42 40 41 42 40 41 42 9 12 28 9 12 28 9 12 28 18 36 37 18 36 37 18 36 37 16 19 20 16 19 20 16 19 20 11 32 33 11 32 33 11 32 33 18 23 18 23 18 23 22 45 46 22 45 46 22 45 46 1 47 48 1 47 48 1 47 48 13 38 39 13 38 39 13 38 39 2 25 2 25 2 25 8 32 33 8 32 33 8 32 33 10 38 39 10 38 39 10 38 39 16 43 44 16 43 44 16 43 44 14 43 44 14 43 44 24 51 24 51 24 49 50 24 49 50 24 49 50 4 52 53 4 52 53 3 23 3 23 3 23 3 22 3 22 -179.6406 -59.1128 57.8442 -65.5614 56.0642 175.0701 177.765 -62.3212 59.6926 47.7091 167.6229 -70.3633 -64.4258 55.488 177.5018 59.7199 -178.7613 -59.9863 -178.7225 -57.2037 61.5712 -59.105 62.4138 -178.8112 -36.5727 -156.7226 82.4679 -162.8003 77.0499 -43.7596 77.2713 -42.8786 -163.6881 -40.2989 -163.4913 74.7042 -154.873 81.9347 -39.8698 79.8941 -43.2983 -165.1028 56.7898 -64.064 178.2286 166.3702 45.5164 -72.191 -67.7402 171.406 53.6986 62.5716 -177.3537 -58.214 -48.544 71.5307 -169.3295 -176.5472 -56.4725 62.6673 178.349 -51.6251 62.5698 56.0042 -173.97 -59.775 -62.0758 67.9501 -177.855 -178.661 60.788 -56.8412 -57.8786 -178.4296 63.9412 61.4648 -59.0862 -176.7153 -49.2925 -169.2204 70.7028 -178.2763 61.7958 -58.281 66.1325 -53.7954 -173.8721 49.7649 -72.6264 170.3142 179.2222 56.8309 -60.2285 -64.6406 172.9682 55.9088 47.3194 -133.8485 166.2117 -14.9562 -74.9676 103.8646 164.4405 43.7337 -73.1763 44.8075 -75.8993 167.1907 -73.5766 165.7166 48.8066 178.7682 60.9548 -61.1659 -60.4655 -178.2788 59.6005 59.0411 -58.7723 179.1071 18.8969 -102.3581 138.0848 143.3911 22.136 -97.421 -98.1451 140.5998 21.0428 87.7543 -92.2241 -30.9276 149.094 -149.1127 30.9089 -52.806 70.6051 -174.7049 68.9457 -167.6432 -52.9532 -175.4272 -52.0161 62.6739 10.7401 134.7958 -108.0754 131.5231 -104.4212 12.7076 -108.937 15.1188 132.2476 55.0475 -66.1858 178.3319 176.4799 55.2466 -60.2358 -67.0475 171.7192 56.2369 -51.1475 70.3834 -172.9078 129.963 -108.5061 8.2027 -4.3569 179.2067 174.4464 -1.9901 -55.1097 -171.2288 71.2794 66.3627 -49.7564 -167.2482 -178.7714 65.1094 -52.3823 0.5803 -119.9681 119.4587 -179.4416 60.0101 -60.5631 -148.7034 35.215 -32.3666 151.5518 82.1689 -93.9127 177.702 -6.1372 -5.6826 170.4781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 330 330 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 55 55 55 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= 22155 NPrTT= 111300 LenC2= 19174 LenP2D= 60197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.51D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00216 0.00256 0.00284 0.00448 0.00493 0.00511 0.00525 0.00649 0.00803 0.00849 0.01101 0.01156 0.01225 0.01409 0.01541 0.01589 0.01962 0.02133 0.02244 0.02683 0.02747 0.02815 0.03181 0.03248 0.03425 0.03516 0.03850 0.04042 0.04085 0.04203 0.04297 0.04474 0.04664 0.04731 0.04779 0.04814 0.04852 0.04891 0.05017 0.05068 0.05139 0.05252 0.05302 0.05322 0.05430 0.05467 0.05552 0.05658 0.05662 0.05842 0.05936 0.06019 0.06029 0.06246 0.06912 0.07032 0.07161 0.07254 0.07551 0.07803 0.07991 0.08076 0.08146 0.08198 0.08374 0.08692 0.08832 0.09249 0.09344 0.09989 0.10975 0.11427 0.11458 0.11668 0.11789 0.11914 0.12369 0.13162 0.13676 0.13800 0.13866 0.15021 0.15739 0.15944 0.15966 0.16010 0.16034 0.16510 0.16863 0.17826 0.18207 0.18948 0.19329 0.20033 0.21340 0.21993 0.22217 0.22861 0.23818 0.24284 0.24809 0.25624 0.25808 0.25874 0.26674 0.26747 0.26968 0.27236 0.27451 0.27595 0.28410 0.28480 0.28765 0.29024 0.29199 0.29291 0.29338 0.30313 0.30865 0.31204 0.31759 0.32146 0.33185 0.33386 0.33535 0.33626 0.33780 0.33832 0.33905 0.33945 0.33977 0.34018 0.34053 0.34065 0.34088 0.34101 0.34116 0.34173 0.34193 0.34204 0.34214 0.34257 0.34283 0.34349 0.34376 0.34461 0.34484 0.34599 0.34604 0.35351 0.35392 0.43878 0.46104 0.52410 0.52929 0.54493 0.86829 0.87750 RFO step: Lambda=-2.02710499D-07. 1 2 3 0.00123835 0.00000137 0.00000000 0.00000105 0.00000021 0.00000021 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 A110 A111 A112 A113 A114 A115 A116 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 2.78145 1.87038 2.39354 2.39991 2.73028 1.89088 2.95678 2.91706 2.92352 2.10816 3.00127 2.92383 2.93255 2.95797 2.92049 2.09920 3.00324 2.94233 2.10667 2.90859 2.95389 2.94146 2.96100 2.86118 2.09762 2.93403 2.09883 2.09438 2.09116 2.08851 2.96057 2.08606 2.09103 2.92598 2.09102 2.09700 2.08534 2.08674 2.86544 2.58770 2.08385 2.08838 2.08421 2.09889 2.08793 2.91712 2.09626 2.09075 2.09695 2.09755 2.89398 2.87772 2.08696 2.09082 2.79190 2.07511 2.09619 2.10360 1.91113 1.85688 1.98104 1.81674 1.84721 2.08457 1.85278 1.86632 1.72416 1.88531 1.97379 2.01715 1.92176 1.93379 1.89407 1.94386 1.89860 1.92837 1.91601 1.88272 1.99216 1.95319 1.83876 1.97580 1.82798 1.86043 1.88475 1.89326 1.91090 1.93220 1.91120 1.93078 1.81366 1.99334 1.85453 1.98951 1.92197 1.88579 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0.00010 0.00047 -0.00015 0.00057 -0.00041 0.00004 -0.00055 -0.00014 0.00000 0.00011 -0.00034 -0.00010 0.00045 -0.00005 -0.00008 -0.00035 -0.00010 0.00053 0.00007 0.00130 0.00126 0.00152 0.00105 0.00084 0.00066 0.00044 0.00068 0.00097 0.00041 0.00065 0.00095 0.00051 0.00075 0.00105 -0.00037 -0.00032 -0.00032 -0.00039 -0.00034 -0.00034 -0.00047 -0.00042 -0.00042 -0.00081 -0.00079 -0.00079 -0.00098 -0.00097 -0.00096 -0.00089 -0.00088 -0.00088 0.00015 0.00041 0.00048 0.00005 0.00031 0.00038 0.00006 0.00032 0.00039 -0.00039 -0.00038 -0.00036 -0.00036 -0.00035 -0.00033 -0.00067 -0.00065 -0.00063 0.00167 0.00182 0.00173 0.00200 0.00216 0.00207 0.00193 0.00209 0.00200 0.00012 -0.00001 0.00008 0.00015 0.00002 0.00011 0.00027 0.00014 0.00023 -0.00004 -0.00005 -0.00003 0.00008 0.00007 0.00009 -0.00014 -0.00015 -0.00013 -0.00014 -0.00026 -0.00024 0.00007 -0.00005 -0.00003 0.00002 -0.00009 -0.00008 0.00027 0.00036 0.00033 0.00007 0.00016 0.00013 0.00009 0.00017 0.00014 -0.00020 -0.00083 -0.00009 -0.00073 -0.00017 -0.00080 0.00031 0.00042 0.00051 0.00016 0.00026 0.00035 0.00030 0.00040 0.00049 -0.00007 -0.00015 -0.00021 -0.00003 -0.00011 -0.00017 -0.00007 -0.00015 -0.00021 -0.00062 -0.00084 -0.00074 -0.00108 -0.00129 -0.00120 -0.00107 -0.00128 -0.00119 0.00185 0.00250 0.00212 0.00277 0.00198 0.00263 -0.00013 -0.00022 -0.00026 -0.00006 -0.00015 -0.00019 -0.00022 -0.00031 -0.00035 0.00089 0.00123 0.00097 0.00086 0.00119 0.00093 0.00091 0.00125 0.00099 -0.00038 -0.00041 -0.00026 -0.00038 -0.00041 -0.00026 -0.00045 -0.00047 -0.00032 0.00046 0.00050 0.00035 0.00108 0.00112 0.00097 -0.00037 0.00037 -0.00103 -0.00029 0.00142 0.00172 0.00213 0.00129 0.00158 0.00199 0.00125 0.00154 0.00195 -0.00010 0.00010 -0.00022 -0.00072 -0.00052 -0.00084 -0.00227 -0.00239 -0.00243 -0.00255 -0.00327 -0.00339 0.00194 0.00206 0.00123 0.00135 2.78156 1.87034 2.39338 2.40005 2.73036 1.89086 2.95688 2.91713 2.92345 2.10812 3.00125 2.92391 2.93256 2.95786 2.92051 2.09918 3.00329 2.94239 2.10661 2.90848 2.95382 2.94127 2.96084 2.86147 2.09754 2.93404 2.09879 2.09438 2.09113 2.08850 2.96047 2.08610 2.09103 2.92594 2.09103 2.09697 2.08533 2.08678 2.86547 2.58777 2.08386 2.08845 2.08419 2.09889 2.08796 2.91695 2.09622 2.09074 2.09690 2.09755 2.89421 2.87764 2.08710 2.09075 2.79175 2.07506 2.09627 2.10340 1.91106 1.85637 1.98128 1.81658 1.84720 2.08456 1.85274 1.86629 1.72405 1.88538 1.97390 2.01739 1.92131 1.93392 1.89421 1.94376 1.89874 1.92839 1.91583 1.88270 1.99206 1.95308 1.83895 1.97585 1.82796 1.86047 1.88485 1.89327 1.91089 1.93224 1.91107 1.93077 1.81369 1.99299 1.85485 1.98946 1.92213 1.88573 1.93581 1.90793 1.94296 1.90424 1.90108 1.87034 1.97080 1.92619 1.91425 1.89845 1.89349 1.85688 1.81571 1.95996 1.93160 1.95273 1.93550 1.86966 1.94736 1.92180 1.90557 1.91270 1.90634 1.86830 1.85655 1.91231 1.92460 1.94947 1.94908 1.87232 2.03522 2.14369 2.10420 1.95646 1.93089 1.94921 1.86611 1.88253 1.87460 1.95509 1.89607 1.92943 1.90149 1.91925 1.85966 2.00311 1.88530 1.91068 1.89314 1.90376 1.86267 1.89379 1.92181 1.92104 1.90619 1.92704 1.89403 2.15947 2.06043 2.06326 1.94701 1.94484 1.90939 1.90243 1.86895 1.88880 2.16606 2.09914 2.01658 2.13750 2.12178 2.02262 1.95396 1.91605 1.92850 1.91159 1.88116 1.87041 3.12925 -1.06853 1.01883 0.10819 2.23516 -1.98875 3.12071 -1.05669 1.09030 0.82675 2.93253 -1.20366 -1.13735 0.96843 3.11542 1.01641 -3.14025 -1.06744 -3.11326 -0.98675 1.08607 -1.00544 1.12108 -3.08930 -0.61647 -2.73145 1.46327 -2.84834 1.31987 -0.76860 1.33384 -0.78114 -2.86961 -0.71924 -2.89710 1.30905 -2.72469 1.38063 -0.69640 1.35118 -0.82668 -2.90371 0.98772 -1.11272 3.10755 2.89886 0.79841 -1.26450 -1.18342 2.99932 0.93641 1.13051 -3.07151 -0.98439 -0.77937 1.30180 -2.89426 -3.03282 -0.95165 1.13547 3.08844 -0.92217 1.09283 0.95256 -3.05806 -1.04306 -1.12163 1.15094 -3.11725 -3.05410 1.10117 -0.94525 -0.94752 -3.07544 1.16132 1.14670 -0.98122 -3.02764 -0.88419 -2.97922 1.19544 3.13774 1.04271 -1.06581 1.11790 -0.97713 -3.08566 0.92513 -1.20381 3.03911 -3.07715 1.07709 -0.96318 -1.07670 3.07754 1.03728 0.87905 -2.24911 2.94940 -0.17877 -1.20046 1.95456 2.76722 0.65310 -1.36882 0.70200 -1.41213 2.84914 -1.41978 2.74928 0.72736 -3.00200 1.18602 -0.89528 -0.93863 -3.03380 1.16809 1.19558 -0.89959 -2.98089 0.36429 -1.74560 2.48060 2.54441 0.43452 -1.62246 -1.61620 2.55709 0.50010 1.50958 -1.62460 -0.57156 2.57745 -2.71414 0.43487 -0.96148 1.18300 -3.08719 1.14116 -2.99755 -0.98455 -3.10571 -0.96124 1.05176 0.14737 2.23322 -1.95320 2.26717 -1.93017 0.16660 -1.92970 0.15614 2.25291 0.93371 -1.16765 3.08081 3.06687 0.96551 -1.06922 -1.17469 3.00714 0.97241 -0.93191 1.16629 -3.08475 2.19658 -1.98840 0.04374 -0.12487 3.07622 3.03067 -0.05143 -0.92997 -3.06069 1.13462 1.17985 -0.95087 -3.03874 -3.08082 1.07164 -1.01623 -0.08999 -2.21951 2.03436 3.04461 0.91509 -1.11422 -2.58366 0.61166 -0.42868 2.76664 1.61087 -1.47700 3.09183 -0.10296 -0.10671 2.98169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000014 0.007941 0.001238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.735635e-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 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 21 22 22 22 23 23 25 25 20 54 21 24 25 55 6 7 13 26 10 11 17 8 14 27 9 12 28 16 19 20 15 21 29 12 30 31 32 33 15 34 35 18 36 37 38 39 18 23 40 41 42 43 44 22 45 46 47 48 25 24 49 50 24 51 52 53 1.4719 0.9898 1.2666 1.27 1.4448 1.0006 1.5647 1.5436 1.5471 1.1156 1.5882 1.5472 1.5518 1.5653 1.5455 1.1109 1.5892 1.557 1.1148 1.5392 1.5631 1.5566 1.5669 1.5141 1.11 1.5526 1.1107 1.1083 1.1066 1.1052 1.5667 1.1039 1.1065 1.5484 1.1065 1.1097 1.1035 1.1043 1.5163 1.3693 1.1027 1.1051 1.1029 1.1107 1.1049 1.5437 1.1093 1.1064 1.1097 1.11 1.5314 1.5228 1.1044 1.1064 1.4774 1.0981 1.1093 1.1132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001 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 20 25 6 6 6 7 7 13 5 5 5 10 10 11 5 5 5 8 8 14 7 7 7 9 9 12 8 8 8 16 16 19 6 6 6 15 15 21 6 6 6 12 12 30 8 8 8 11 11 32 5 5 5 15 15 34 7 7 7 18 18 36 10 10 10 13 13 38 9 9 18 6 6 6 40 40 41 14 14 14 16 16 43 9 9 9 22 22 45 1 1 1 9 9 47 2 2 10 19 19 19 24 24 49 16 16 24 3 3 22 4 4 4 21 21 52 1 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 54 55 7 13 26 13 26 26 10 11 17 11 17 17 8 14 27 14 27 27 9 12 28 12 28 28 16 19 20 19 20 20 15 21 29 21 29 29 12 30 31 30 31 31 11 32 33 32 33 33 15 34 35 34 35 35 18 36 37 36 37 37 13 38 39 38 39 39 18 23 23 40 41 42 41 42 42 16 43 44 43 44 44 22 45 46 45 46 46 9 47 48 47 48 48 10 25 25 24 49 50 49 50 50 24 51 51 22 23 23 21 52 53 52 53 53 109.4996 106.3912 113.5054 104.0916 105.8371 119.4371 106.1566 106.9321 98.7871 108.0203 113.0896 115.5741 110.1089 110.7977 108.5222 111.3749 108.782 110.4874 109.779 107.8717 114.1422 111.9093 105.3533 113.2052 104.7357 106.595 107.9883 108.4757 109.4866 110.707 109.5035 110.6255 103.9153 114.2101 106.257 113.9905 110.1206 108.048 110.9076 109.3135 111.3205 109.1103 108.9268 107.1665 112.918 110.3657 109.6718 108.7755 108.4904 106.3917 104.0419 112.296 110.671 111.8796 110.8915 107.1252 111.5725 110.1125 109.178 109.5898 109.228 107.0475 106.3677 109.5548 110.2741 111.6945 111.6806 107.285 116.6087 122.8212 120.5651 112.098 110.6321 111.6728 106.9128 107.8686 107.4153 112.0082 108.6383 110.5494 108.9506 109.9647 106.5565 114.7599 108.0279 109.4735 108.4741 109.0743 106.724 108.5141 110.1032 110.067 109.2184 110.4177 108.5127 123.7382 118.0501 118.2105 111.5283 111.4393 109.3674 109.0246 107.0806 108.2517 124.1143 120.272 115.5353 122.4893 121.5747 115.8619 111.9566 109.7861 110.5152 109.5315 107.752 107.1628 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D193 D194 D195 D196 54 54 54 55 55 55 7 7 7 13 13 13 26 26 26 6 6 6 13 13 13 26 26 26 6 6 6 7 7 7 26 26 26 5 5 5 11 11 11 17 17 17 5 5 5 10 10 10 17 17 17 5 5 5 10 10 10 11 11 11 5 5 5 14 14 14 27 27 27 5 5 5 8 8 8 27 27 27 7 7 7 12 12 12 28 28 28 7 7 7 9 9 9 28 28 28 8 8 19 19 20 20 8 8 8 16 16 16 20 20 20 8 8 8 16 16 16 19 19 19 6 6 6 21 21 21 29 29 29 6 6 15 15 29 29 6 6 6 30 30 30 31 31 31 5 5 5 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 9 9 9 23 23 23 9 9 18 18 9 9 9 45 45 45 46 46 46 2 2 2 10 10 10 19 19 49 49 50 50 16 16 51 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 20 20 20 25 25 25 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 24 24 24 24 24 24 24 24 24 9 47 48 21 52 53 10 11 17 10 11 17 10 11 17 8 14 27 8 14 27 8 14 27 15 34 35 15 34 35 15 34 35 15 21 29 15 21 29 15 21 29 12 30 31 12 30 31 12 30 31 40 41 42 40 41 42 40 41 42 9 12 28 9 12 28 9 12 28 18 36 37 18 36 37 18 36 37 16 19 20 16 19 20 16 19 20 11 32 33 11 32 33 11 32 33 18 23 18 23 18 23 22 45 46 22 45 46 22 45 46 1 47 48 1 47 48 1 47 48 13 38 39 13 38 39 13 38 39 2 25 2 25 2 25 8 32 33 8 32 33 8 32 33 10 38 39 10 38 39 10 38 39 16 43 44 16 43 44 16 43 44 14 43 44 14 43 44 24 51 24 51 24 49 50 24 49 50 24 49 50 4 52 53 4 52 53 3 23 3 23 3 23 3 22 3 179.2187 -61.2944 58.2876 6.1385 128.017 -113.9843 178.7787 -60.5826 62.4139 47.3456 167.9843 -69.0191 -65.1945 55.4442 178.4407 58.2576 -179.9048 -61.1413 -178.3547 -56.5171 62.2464 -57.5808 64.2568 -176.9797 -35.2747 -156.4549 83.8845 -163.1416 75.6782 -43.9824 76.4744 -44.7058 -164.3664 -41.2183 -166.0154 74.9753 -156.1163 79.0867 -39.9226 77.4137 -47.3833 -166.3927 56.615 -63.7325 178.0701 166.113 45.7655 -72.4319 -67.7667 171.8858 53.6884 64.6778 -176.0886 -56.5006 -44.7691 74.4644 -165.9475 -173.8786 -54.645 64.943 176.9479 -52.8362 62.6097 54.5693 -175.2148 -59.7689 -64.2802 65.9357 -178.6183 -174.9845 63.0954 -54.1571 -54.2935 -176.2135 66.534 65.7088 -56.2112 -173.4637 -50.6524 -170.6823 68.5073 179.7756 59.7458 -61.0646 64.0496 -55.9802 -176.7906 52.9906 -68.9939 174.1093 -176.3118 61.7037 -55.1931 -61.6954 176.3201 59.4234 50.3774 -128.8172 168.9933 -10.2013 -68.7716 112.0338 158.5323 37.3959 -78.4569 40.2125 -80.9239 163.2233 -81.3643 157.4992 41.6465 -171.9981 67.9622 -51.2839 -53.7781 -173.8178 66.9362 68.5057 -51.534 -170.7801 20.9078 -99.9677 142.1703 145.8458 24.9703 -92.8917 -92.5406 146.5839 28.7219 86.3866 -93.2256 -32.8691 147.5186 -155.6222 24.7656 -55.0811 67.7932 -176.868 65.3871 -171.7386 -56.3998 -177.9317 -55.0573 60.2815 8.3925 127.8834 -111.9656 129.8505 -110.6587 9.4923 -110.6162 8.8746 129.0256 53.5192 -66.8781 176.5318 175.7405 55.3432 -61.2469 -67.2791 172.3237 55.7335 -53.4206 66.7948 -176.7632 125.7933 -113.9913 2.4507 -7.1331 176.2336 173.7032 -2.93 -53.3647 -175.4632 64.8873 67.527 -54.5716 -174.221 -176.5895 61.3119 -58.3375 -5.1502 -127.1744 116.5733 174.4845 52.4602 -63.7921 -147.9028 35.1825 -24.4225 158.6627 92.4831 -84.4316 177.0377 -6.0168 -6.1845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2222999999998 AuxInfo=1/0/N:17,18,14,13,15,22,12,11,19,23,25,20,16,24,7,5,8,10,21,6,9,4,1,3,2/CRV:10.3,13.3,14.3,19.3,24.1,25.1/rA:55OO1O1OCCCCCCCCCCCC3CCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s6;s6;s8s11;s5;s7;s10s13;s9;s6;s14s16;s9;s1s9;s2s10;s19;s16;s3s22s23;s4s21;s5;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s23;s25;s25;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5481035 0.1054915 0.0983226 -9.96185 -9.95576 -9.95352 -9.92848 -9.92371 -9.91998 -9.91417 -9.90991 -9.90538 -9.90301 -9.90255 -9.90164 -9.90066 -9.89715 -9.89593 -9.89128 -9.89057 -9.89027 -9.88994 -9.87781 -0.98394 -0.96611 -0.94945 -0.94505 -0.81113 -0.78883 -0.74066 -0.73377 -0.70857 -0.69573 -0.68074 -0.66701 -0.65611 -0.63447 -0.62393 -0.60629 -0.57701 -0.56475 -0.54350 -0.54074 -0.52231 -0.50174 -0.49342 -0.48540 -0.48286 -0.46486 -0.46080 -0.45335 -0.44459 -0.43676 -0.43069 -0.42345 -0.41228 -0.40914 -0.39865 -0.39540 -0.39260 -0.38356 -0.37549 -0.37337 -0.36619 -0.36115 -0.35628 -0.35269 -0.34839 -0.34285 -0.33850 -0.33596 -0.32761 -0.32397 -0.31808 -0.31419 -0.31190 -0.30962 -0.30188 -0.29802 -0.29248 -0.28918 -0.28549 -0.28105 -0.27759 -0.26905 -0.25867 -0.25213 -0.23383 -0.23105 -0.22215 -0.20517 -0.17595 -0.07037 -0.06803 0.02473 0.03036 0.03105 0.05560 0.06266 0.07119 0.07375 0.07786 0.08237 0.09459 0.09788 0.10148 0.11007 0.11592 0.11682 0.12213 0.12483 0.12712 0.13026 0.13236 0.13339 0.13802 0.14204 0.14467 0.15187 0.15450 0.15950 0.16273 0.16569 0.16795 0.17203 0.17718 0.17994 0.18171 0.18705 0.18851 0.19167 0.19855 0.20585 0.21229 0.21461 0.21849 0.22220 0.22764 0.23132 0.23269 0.23681 0.24066 0.24667 0.25180 0.25684 0.26564 0.26727 0.27466 0.28083 0.28249 0.29076 0.29439 0.29829 0.30386 0.31189 0.31846 0.32137 0.32395 0.33390 0.34092 0.34290 0.34681 0.35258 0.35807 0.36460 0.36924 0.37997 0.38419 0.38797 0.39886 0.40165 0.41044 0.41501 0.42175 0.42949 0.43061 0.43430 0.44122 0.44776 0.45912 0.46278 0.46745 0.47348 0.47951 0.48413 0.49433 0.49617 0.51010 0.51358 0.51725 0.52959 0.53582 0.54635 0.54876 0.56034 0.56614 0.56983 0.57622 0.57964 0.58827 0.59517 0.60180 0.60926 0.61859 0.62465 0.64105 0.65167 0.65841 0.66823 0.68103 0.70507 0.72671 0.74671 0.74893 0.77385 0.78184 0.78609 0.80166 0.80931 0.82412 0.83335 0.84023 0.85711 0.86409 0.87397 0.88306 0.88684 0.89215 0.90602 0.92422 0.92717 0.93723 0.95051 0.96338 0.97384 0.97501 0.98473 0.99126 1.00515 1.01629 1.02880 1.03595 1.04589 1.05158 1.06141 1.06712 1.08346 1.09442 1.09760 1.10229 1.13002 1.13620 1.14144 1.14485 1.15834 1.18068 1.18421 1.18938 1.20306 1.22128 1.22657 1.24750 1.25638 1.27883 1.28183 1.30306 1.32370 1.33468 1.34230 1.35343 1.37597 1.39664 1.41476 1.45513 1.47430 1.49861 1.57694 1.63930 1.65031 1.66652 1.71861 1.73605 1.78310 22.38449 22.45598 22.52005 22.54143 22.58219 22.59502 22.60094 22.60672 22.62122 22.63590 22.64919 22.67086 22.68503 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0.00003 0.00005 0.00439 -0.00043 0.00634 0.00013 -0.00317 0.00153 0.00316 -0.00016 0.00522 -0.01685 -0.01527 0.00937 -0.01982 0.02101 -0.01802 0.00216 -0.00226 0.01210 -0.04456 0.02067 -0.02706 0.01850 -0.03194 0.00938 -0.06518 -0.06712 0.00106 0.00785 0.02843 0.03091 0.04191 -0.04293 -0.01608 0.04419 0.01640 -0.02457 0.01485 0.00972 0.00630 0.00949 0.00723 0.01156 -0.01653 0.00868 -0.00377 0.00369 0.01058 0.00780 -0.00618 -0.00977 0.02275 0.02065 0.02352 0.00196 -0.00712 0.02323 -0.00941 -0.07636 -0.04910 0.02823 -0.01051 0.00383 -0.00407 0.00376 -0.00625 -0.00052 -0.00125 -0.03800 0.00001 0.00046 -0.01720 0.10888 -0.32728 -0.76088 0.28690 -0.03561 0.04391 -0.13481 0.18615 0.01991 -0.12812 0.08857 -0.06801 0.45166 -0.70695 -0.42373 -0.14068 0.36566 -0.13122 -0.07125 -0.43499 -0.20538 -0.27210 -0.51929 -0.25747 -0.28467 -0.13470 0.21014 -0.00689 0.11057 -0.01374 -0.13518 0.11206 0.11815 0.16352 -0.19525 0.04383 -0.12930 -0.18728 -0.21600 0.02373 0.09342 -0.11060 -0.02130 0.08957 -0.15202 0.09297 -0.10947 0.02478 -0.14213 0.10217 -0.15919 -0.06500 -0.08837 -0.00333 -0.01874 -0.00544 0.19909 0.20025 -0.07710 0.01118 0.17070 0.20477 0.02910 0.22368 0.00136 -0.06362 -0.04546 0.04070 0.01413 0.35033 -0.07161 0.04665 0.06370 0.02441 -0.10725 -0.35036 0.01470 -0.13232 0.03303 0.15589 -0.18782 0.01967 -0.15667 -0.45263 0.31394 -0.07570 0.08897 -0.09497 0.09568 -0.07702 0.10158 -0.06536 0.23033 -0.02790 0.03830 -0.03572 -0.00022 0.02480 -0.06977 0.08075 -0.02616 -0.14484 -0.04824 -0.01130 0.02579 -0.04846 0.03345 0.01901 0.03403 0.05018 -0.01922 -0.04795 -0.04828 0.08437 -0.03154 0.01570 -0.06247 -0.02429 -0.11286 -0.06578 -0.50468 -0.48580 0.14219 -0.13662 0.26154 -0.13862 0.59870 -0.26394 -0.97116 0.28921 -0.87730 -0.75592 -0.04991 -0.20962 -0.39575 -0.72790 0.49130 0.10013 0.34209 0.35839 0.16875 0.53403 0.06708 -0.24781 -0.23561 0.28398 0.02877 -0.15075 -0.09338 -0.19430 0.06731 0.07470 -0.12187 0.13414 0.06055 -0.02188 0.25023 0.30298 -0.23967 0.32362 -0.11930 0.09002 0.02742 0.01361 0.20191 0.00086 -0.02495 -0.13442 0.00517 0.07507 -0.00295 0.01189 0.02939 0.11099 -0.03117 0.01019 -0.00965 0.07807 0.00137 0.01161 -0.06723 0.11133 -0.01866 -0.15175 -0.04429 -0.47394 -0.01898 0.00197 -0.04047 -0.00840 0.00759 0.00987 0.00298 -0.00101 -0.03237 0.00481 0.00992 0.00395 -0.00765 -0.00612 -0.01270 -0.01846 0.00809 0.00289 -0.02381 0.00500 0.00439 -0.00664 0.00171 0.00156 -0.01313 -0.00232 0.01360 0.00033 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1.6808 -0.5276 -2.3594 2.9445 -234.2659 -141.9580 -140.9262 -1.1591 20.1897 6.1453 -61.8825 30.4254 31.4572 -1.1591 20.1897 6.1453 7.3467 5.0207 -25.5708 -19.9444 34.4453 -78.2556 -5.4869 -11.1021 -8.8031 11.6337 -15747.1249 -1887.6099 -784.3090 135.2452 525.2719 -7.9706 30.7728 151.4709 35.9339 -2151.9274 -2015.1806 -449.9159 211.4200 -68.0983 25.1320 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 AuxInfo=1/0/N:17,18,14,13,15,22,12,11,19,23,25,20,16,24,7,5,8,10,21,6,9,4,1,3,2/CRV:10.3,13.3,14.3,19.3,24.1,25.1/rA:55OO1O1OCCCCCCCCCCCC3CCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s6;s6;s8s11;s5;s7;s10s13;s9;s6;s14s16;s9;s1s9;s2s10;s19;s16;s3s22s23;s4s21;s5;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s23;s25;s25;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5139784 0.1034478 0.0972186 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= 291 291 293 296 296 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 22155 NPrTT= 111300 LenC2= 19085 LenP2D= 59818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.71D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 290 292 292 293 294 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1117.03880646496 -1117.23844415361 -0.199637688650 -1117.46255123327 -0.224107079662 -1114.37651829172 3.086032941552 -1117.15281547588 -2.776297184168 -1117.56257492725 -0.409759451370 -1117.60219386526 -0.039618938008 -1117.61055003383 -0.008356168566 -1117.61097393235 -0.000423898527 -1117.61098216987 -0.000008237518 -1117.61098993537 -0.000007765501 -1117.61187701341 -0.000887078034 -1117.61188911401 -0.000012100605 -1117.61188838795 0.000000726057 -1117.61188922978 -0.000000841825 -1117.61188924705 -0.000000017271 -1117.61188924919 -0.000000002135 -1117.61188924949 -0.000000000306 -1117.61188924949 0.000000000002 -1117.61188924957 -0.000000000078 -1117.61188925 20 1.113608526777e+03 -7.379750753639e+03 2.761522457252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 939524096 MDV= 939326467 LenX= 939326467 LenY= 939229926 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. 6.61264141e-01 -2.07574930e-01 -9.28261169e-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 8 8 8 8 6 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 -0.035786300 0.000269979 -0.007077963 0.025570452 0.006862649 -0.034423952 -0.054110236 0.000278017 0.026536035 0.027298852 -0.013359081 0.008622639 -0.008466862 0.002916664 -0.008466380 -0.007903994 -0.011152252 0.000141914 -0.000930573 -0.001607361 0.009046060 0.002733113 0.001467548 -0.008018181 0.003394302 -0.005248856 0.006691455 0.010179582 0.007752361 0.003030356 -0.002027756 0.000036477 -0.000784508 -0.002677598 0.001675949 -0.000233858 -0.003867463 0.007718076 0.000180780 0.005678312 0.000198891 -0.004162619 0.003089200 0.013510158 0.003152183 0.019323107 0.009396034 -0.008020832 -0.000680490 0.003430469 0.002393018 -0.003701619 -0.000023551 0.003078121 0.003165196 0.001059507 -0.011071303 0.021520766 0.001860319 0.008393244 -0.021173967 -0.001718554 0.024293296 -0.002372798 -0.010378596 0.020897345 -0.009615070 -0.017842331 0.005481985 0.029230104 0.009941582 -0.022777265 -0.000081335 0.003635487 -0.003340228 -0.000058425 -0.004660061 0.006893657 0.001144040 -0.000014337 -0.009205802 -0.003006169 0.002354231 0.007034150 -0.006297262 -0.005532518 0.005730670 0.001131413 0.002029389 0.008111645 0.003856930 -0.007637439 -0.002313451 -0.000451343 -0.001436938 -0.007901820 -0.004386517 -0.005065342 0.002312055 -0.002869646 0.005799812 0.001520776 -0.002142745 0.001995771 -0.006429311 0.004279037 0.005553783 -0.001618716 0.000088558 -0.000586613 0.007369733 0.006070925 -0.005038546 -0.003132194 0.003135113 0.002344951 0.004472910 0.004366247 0.003988998 -0.000801668 0.004337523 -0.004174616 -0.000624580 -0.006900001 -0.000852487 -0.000866907 0.001976511 0.000608711 -0.008969865 -0.006908837 0.001950083 0.001099230 0.002865461 0.002420123 0.005078780 0.005293995 -0.004257257 -0.003350236 0.012948076 -0.007544931 0.003425028 0.010544126 0.010180346 -0.001055444 -0.005740126 -0.004092738 0.004415543 0.002653412 0.003557779 -0.008203432 -0.004009681 0.006042197 0.002522434 -0.016980740 -0.003846746 0.006018960 0.000919937 0.000102078 0.006999510 -0.007853604 -0.002615960 -0.015551858 0.004206866 -0.002251302 -0.016541140 0.054110236 0.010037439 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1117.64537772133 -1117.64540475207 -0.000027030737 -1117.64540406755 0.000000684514 -1117.64540501061 -0.000000943056 -1117.64540509910 -0.000000088488 -1117.64540512049 -0.000000021390 -1117.64540512178 -0.000000001293 -1117.64540512196 -0.000000000182 -1117.64540512199 -0.000000000030 -1117.64540512 9 1.112013442260e+03 -7.320311523176e+03 2.732542769883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 939524096 MDV= 939326467 LenX= 939326467 LenY= 939229926 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V -18.780882 -18.774872 -18.758532 -18.733583 -10.004280 -9.968904 -9.961094 -9.960752 -9.935036 -9.934068 -9.929613 -9.927994 -9.921514 -9.915650 -9.913520 -9.910893 -9.909416 -9.909040 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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0.23886 1.17459 0.81383 0.79598 0.33805 0.83774 0.93881 0.70963 0.05563 0.03916 0.13796 1.17427 0.81408 0.74463 0.60951 0.81083 0.90727 0.93331 0.10452 0.15604 0.19162 0.52109 0.24351 0.52490 0.23317 0.51900 0.26281 0.52001 0.22335 0.51895 0.26366 0.52185 0.27348 0.52305 0.25703 0.52094 0.24519 0.52100 0.25608 0.52114 0.23405 0.52071 0.24675 0.51841 0.25574 0.51478 0.21349 0.52008 0.26397 0.51442 0.22571 0.51574 0.26480 0.51893 0.24935 0.51665 0.25754 0.51786 0.24173 0.51829 0.25434 0.52022 0.26512 0.52578 0.26052 0.52644 0.26756 0.51408 0.26268 0.50805 0.20779 0.51694 0.21650 0.52000 0.24957 0.51487 0.23494 0.49803 0.15065 0.49582 0.15472 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 O O O O C 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 -0.435170 -0.178095 -0.213971 -0.399762 -0.135792 0.427031 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 0.85947 0.94338 0.92358 1.04350 1.35394 1.03837 0.35547 0.52830 0.27777 1.13255 0.85913 0.97427 0.87897 1.12013 1.20402 1.04000 0.33737 0.41857 0.27541 1.13255 0.85914 0.97648 0.86638 1.02899 1.34913 0.98280 0.26444 0.45813 0.32126 1.13234 0.85950 0.94709 0.89847 1.11629 1.18364 1.14287 0.36233 0.44622 0.35536 1.17435 0.81389 0.71767 0.61567 0.86843 0.85033 0.89299 0.03390 0.03499 0.10542 1.17442 0.81385 0.72176 0.53446 0.82256 0.87282 0.85462 -0.02306 -0.02082 -0.13205 1.17430 0.81390 0.71588 0.62074 0.86568 0.85963 0.89654 0.04511 0.03613 0.12184 1.17437 0.81392 0.71489 0.64754 0.83933 0.86065 0.89549 -0.00885 0.04905 0.15303 1.17435 0.81371 0.71398 0.64032 0.86384 0.86620 0.84961 0.01343 -0.07185 -0.11311 1.17432 0.81391 0.71974 0.63919 0.86040 0.86844 0.90102 0.02852 0.03893 0.18858 1.17429 0.81408 0.71916 0.66837 0.86858 0.88852 0.90058 0.13123 0.15127 0.22129 1.17426 0.81409 0.71654 0.67716 0.86082 0.89243 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1.17434 0.81413 0.74159 0.62644 0.82911 0.87783 0.91055 0.12112 0.14272 0.14535 0.51599 0.26873 0.51810 0.26056 0.51355 0.27555 0.51430 0.24509 0.51315 0.28264 0.51501 0.27114 0.51750 0.26509 0.51681 0.24646 0.51636 0.26804 0.51579 0.24672 0.51606 0.25731 0.51329 0.26949 0.51142 0.22604 0.51560 0.26836 0.51154 0.23778 0.51100 0.25884 0.51484 0.26335 0.51041 0.26459 0.51393 0.25054 0.51439 0.26825 0.51582 0.27848 0.51740 0.27144 0.51849 0.27880 0.50958 0.25887 0.50244 0.23340 0.51157 0.23645 0.50958 0.25135 0.50663 0.26785 0.48860 0.16163 0.46936 0.16484 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 O O O O C 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 -0.456128 -0.240414 -0.239311 -0.444094 -0.107632 0.381441 -0.149759 -0.139427 0.249525 -0.233046 -0.537381 -0.533548 -0.557445 -0.479893 -0.474026 0.581561 -0.822635 -0.650771 -0.497736 -0.469575 0.085758 -0.543318 -0.589236 0.186462 -0.383171 0.215282 0.221335 0.210898 0.240606 0.204207 0.213847 0.217411 0.236734 0.215601 0.237487 0.226630 0.217214 0.262537 0.216040 0.250682 0.230167 0.221809 0.224995 0.235527 0.217359 0.205701 0.211157 0.202709 0.231545 0.264165 0.251984 0.239070 0.225528 0.349774 0.365800 0.00000 8.54326854e-01 6.57417550e-01 -9.95922657e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1715 1.6710 -2.5314 3.7303 -226.6847 -149.8184 -144.0348 10.0321 24.3305 4.3364 -53.1720 23.6942 29.4779 10.0321 24.3305 4.3364 94.9592 40.2042 -42.7288 -64.9014 98.6555 -96.5926 4.3451 -2.7623 -5.4354 3.6581 -14928.0713 -1990.2054 -899.8207 460.6558 673.1781 199.1467 49.8816 233.6339 61.7291 -2457.7232 -2171.4413 -483.9662 192.3064 -45.1930 36.1766 0 -1117.6454051 6.183E-9 2.455E-5 -39.5321098,17.6160475,21.9160623,7.4586576,18.0890955,3.2239865 C01 [X(C21H30O4)] 0.8543269 0.6574176 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-0.000018900 -0.000001664 0.000012319 -0.000011032 -0.000014343 -0.000021573 0.000011797 0.000006131 0.000003729 -0.000006412 -0.000012186 -0.000011757 0.000001565 -0.000005006 -0.000001058 0.000004245 0.000003857 0.000013330 0.000005467 -0.000004848 -0.000007219 -0.000005324 0.000003595 0.000010169 -0.000000088 0.000004075 0.000008322 -0.000001616 0.000002715 0.000009955 -0.000012094 -0.000000221 -0.000002926 -0.000002192 0.000024938 0.000025773 -0.000000783 0.000005221 0.000022673 -0.000001107 0.000018256 0.000004438 -0.000002831 -0.000007661 -0.000001064 0.000017889 0.000010454 -0.000008841 -0.000001156 0.000008765 0.000005590 -0.000004294 0.000004189 0.000003399 -0.000003785 -0.000003111 -0.000018051 0.000010773 0.000000989 -0.000012273 0.000011102 0.000015022 0.000002728 0.000008098 0.000020784 0.000018344 -0.000016499 -0.000029435 0.000006223 -0.000030882 -0.000039487 0.000033243 0.000008531 -0.000019057 -0.000003389 -0.000028318 -0.000019539 -0.000004990 0.000018232 -0.000061327 -0.000038390 0.000013300 -0.000011278 0.000011501 -0.000023126 0.000068342 -0.000013806 316.2222999999998 AuxInfo=1/0/N:17,18,14,13,15,22,12,11,19,23,25,20,16,24,7,5,8,10,21,6,9,4,1,3,2/CRV:10.3,13.3,14.3,19.3,24.1,25.1/rA:55OO1O1OCCCCCCCCCCCC3CCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s6;s6;s8s11;s5;s7;s10s13;s9;s6;s14s16;s9;s1s9;s2s10;s19;s16;s3s22s23;s4s21;s5;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s23;s25;s25;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000164961 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C21H30O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2222999999998 0 1 AuxInfo=1/0/N:17,18,14,13,15,22,12,11,19,23,25,20,16,24,7,5,8,10,21,6,9,4,1,3,2/CRV:10.3,13.3,14.3,19.3,24.1,25.1/rA:55OO1O1OCCCCCCCCCCCC3CCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s6;s6;s8s11;s5;s7;s10s13;s9;s6;s14s16;s9;s1s9;s2s10;s19;s16;s3s22s23;s4s21;s5;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s23;s25;s25;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12948.inp" -scrdir="/scratch/" chk=000164961-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 000164961 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 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000314 0.000074 0.081872 0.019858 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.444919e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2358.1098960890 310 720 310 94 94 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 55 55 55 1.00e+00 60 F C21H30O4 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 0 316.2222999999998 AuxInfo=1/0/N:17,18,14,13,15,22,12,11,19,23,25,20,16,24,7,5,8,10,21,6,9,4,1,3,2/CRV:10.3,13.3,14.3,19.3,24.1,25.1/rA:55OO1O1OCCCCCCCCCCCC3CCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s6;s6;s8s11;s5;s7;s10s13;s9;s6;s14s16;s9;s1s9;s2s10;s19;s16;s3s22s23;s4s21;s5;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s23;s25;s25;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5139784 0.1034478 0.0972186 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= 22155 NPrTT= 111300 LenC2= 19085 LenP2D= 59818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.71D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 290 290 293 293 293 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1117.11151335935 -1117.15531425601 -0.043800896659 -1114.49980770976 2.655506546248 -1117.45294122072 -2.953133510964 -1117.39957964329 0.053361577434 -1117.50804343702 -0.108463793729 -1117.62882917472 -0.120785737703 -1117.64417342529 -0.015344250572 -1117.64420943880 -0.000036013511 -1117.64447228791 -0.000262849104 -1117.64447723873 -0.000004950826 -1117.64536727971 -0.000890040974 -1117.64472585654 0.000641423163 -1117.64542182411 -0.000695967564 -1117.64545981096 -0.000037986857 -1117.64546062202 -0.000000811052 -1117.64546113827 -0.000000516258 -1117.64546119571 -0.000000057440 -1117.64546120071 -0.000000004999 -1117.64546120109 -0.000000000380 -1117.64546120112 -0.000000000028 -1117.64546120113 -0.000000000010 -1117.64546120 22 1.112013164001e+03 -7.320311130614e+03 2.732542609324e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311200 IEndB= 311200 NGot= 939524096 MDV= 939325947 LenX= 939325947 LenY= 939229406 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523232 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= 760000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 3.98D+02 1.09D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 1.56D+02 2.68D+00. 165 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 3.09D-01 3.39D-02. 165 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 1.43D-04 6.76D-04. 83 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 1.04D-08 8.35D-06. 5 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 9.12D-13 6.88D-08. 1 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 1.87D-15 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 749 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.362 -4.286 210.504 -19.930 3.779 186.597 466.458 -19.196 354.637 -75.341 21.723 372.193 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12684.500S 2017-09-11T21:00:48.000+02:00 -18.78088 -18.77489 -18.75854 -18.73358 -10.00427 -9.96891 -9.96109 -9.96076 -9.93503 -9.93407 -9.92962 -9.92798 -9.92152 -9.91566 -9.91352 -9.91090 -9.90942 -9.90904 -9.90721 -9.90670 -9.90384 -9.90379 -9.89822 -9.89412 -9.88902 -0.97948 -0.94141 -0.92660 -0.92498 -0.80825 -0.78675 -0.73970 -0.73212 -0.70642 -0.69676 -0.67925 -0.66682 -0.65415 -0.63380 -0.62299 -0.60960 -0.57883 -0.56620 -0.54596 -0.54210 -0.52241 -0.50069 -0.49537 -0.48447 -0.47555 -0.46227 -0.45462 -0.44521 -0.43880 -0.43301 -0.42706 -0.42226 -0.41388 -0.40922 -0.40157 -0.39514 -0.39264 -0.38241 -0.37527 -0.37388 -0.36473 -0.36282 -0.35810 -0.35242 -0.35116 -0.34453 -0.33879 -0.33418 -0.32913 -0.32668 -0.32312 -0.31824 -0.31630 -0.30759 -0.30444 -0.30039 -0.29683 -0.28950 -0.28437 -0.28393 -0.28323 -0.27310 -0.26698 -0.25749 -0.23409 -0.22947 -0.22324 -0.22177 -0.18061 -0.08615 -0.08081 0.01919 0.02327 0.04531 0.05279 0.05341 0.06364 0.06723 0.07219 0.07858 0.08808 0.09235 0.09540 0.09830 0.10861 0.11212 0.11359 0.11692 0.11931 0.12195 0.12389 0.12550 0.13239 0.13482 0.14078 0.14191 0.14321 0.14888 0.15360 0.15963 0.16224 0.16448 0.16630 0.17101 0.17706 0.17834 0.18028 0.18326 0.18768 0.19518 0.20113 0.20424 0.20635 0.21265 0.21779 0.22052 0.22161 0.22664 0.22730 0.23612 0.24118 0.24356 0.24863 0.25449 0.26419 0.26817 0.27468 0.28374 0.28592 0.29143 0.29577 0.30245 0.30926 0.31296 0.31735 0.32691 0.32934 0.33722 0.33941 0.34146 0.34934 0.35247 0.36277 0.36570 0.37140 0.37919 0.38353 0.38628 0.39075 0.39642 0.40853 0.41228 0.41841 0.42549 0.42795 0.43515 0.44084 0.44469 0.45896 0.46053 0.46593 0.47236 0.47589 0.47873 0.48553 0.49920 0.50443 0.51605 0.52276 0.52990 0.53597 0.54387 0.54908 0.55190 0.56514 0.56999 0.57519 0.58303 0.58729 0.59909 0.61014 0.61475 0.63183 0.64793 0.65425 0.67085 0.68680 0.70525 0.71518 0.72569 0.73983 0.74256 0.77205 0.78397 0.80272 0.80978 0.82431 0.83277 0.84245 0.85084 0.85642 0.86229 0.87215 0.88503 0.89144 0.89948 0.90964 0.91222 0.93487 0.94242 0.95134 0.95762 0.96437 0.96920 0.97807 0.98332 0.99850 1.01015 1.01555 1.03037 1.04123 1.05256 1.06638 1.07229 1.08668 1.09053 1.10207 1.11566 1.12432 1.12704 1.13123 1.15152 1.16570 1.16775 1.18082 1.19056 1.19901 1.21225 1.22675 1.23674 1.25953 1.26572 1.27964 1.30674 1.31878 1.33145 1.34067 1.36493 1.37807 1.38796 1.43000 1.45336 1.48063 1.54843 1.62300 1.63523 1.64956 1.70245 1.70746 1.74283 22.37164 22.43926 22.50877 22.53609 22.57481 22.57933 22.59363 22.59783 22.61012 22.62503 22.63916 22.66173 22.67037 22.67969 22.68461 22.69926 22.71287 22.72793 22.74600 22.76129 22.78468 41.49118 41.49592 41.53325 41.57445 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 O O O O C 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 -0.456122 -0.240493 -0.239292 -0.444095 -0.107651 0.381084 -0.149935 -0.139396 0.249480 -0.232685 -0.537323 -0.533439 -0.557452 -0.479822 -0.474078 0.581636 -0.822694 -0.650822 -0.497704 -0.469630 0.085883 -0.543356 -0.589328 0.186392 -0.383313 0.215310 0.221466 0.210919 0.240532 0.204219 0.213859 0.217374 0.236728 0.215608 0.237489 0.226614 0.217233 0.262522 0.216021 0.250693 0.230192 0.221841 0.225046 0.235540 0.217360 0.205709 0.211149 0.202732 0.231562 0.264194 0.251988 0.239109 0.225556 0.349787 0.365803 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 25 O O O O C C C C C C C C C C C C C C C C C C C C C -0.106335 -0.240493 -0.239292 -0.078292 0.107660 0.381084 0.071531 0.071523 0.249480 0.007847 -0.119245 -0.079337 -0.104355 -0.035975 0.004464 0.581636 -0.119968 -0.190237 -0.074635 -0.055750 0.085883 -0.047601 -0.337340 0.186392 0.081352 0.00000 -8.43405863e-01 7.35312074e-01 9.49893624e-01 3.03361948e+02 -4.28635483e+00 2.10504452e+02 -1.99304302e+01 3.77882537e+00 1.86596753e+02 -8.2273 -0.0008 -0.0005 0.0003 10.4167 12.4846 29.9879 39.0021 50.5753 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.8727 38.8880 50.4554 55.0890 74.7694 82.4290 105.8846 126.3289 146.5852 159.9139 168.9479 189.4801 193.1803 202.6664 216.1237 220.3054 228.6948 254.5481 260.7139 277.3742 286.2726 307.5186 317.0331 332.9940 361.8122 368.1913 372.2488 404.7179 410.6694 419.5216 426.2011 452.4033 463.8402 492.2143 503.2549 528.9416 530.8938 553.8433 588.1877 614.5107 635.5924 651.2569 679.3468 681.1792 725.7723 744.4833 776.4186 810.2538 820.2218 830.6946 845.1358 858.3710 887.3985 897.0012 904.7260 920.9213 928.6127 938.0703 948.2520 962.8972 971.7046 979.9997 997.8271 1002.6876 1008.1429 1014.0573 1026.5668 1032.8523 1038.8992 1044.6746 1054.1118 1077.3196 1092.3757 1094.3037 1109.9116 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