Gaussian 09 GINC-KIMIK2079 CBGUSER 000179143 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 336.25499999999977 0 1 AuxInfo=1/0/N:27,25,26,14,13,20,18,12,23,24,21,11,17,7,15,16,9,22,19,8,4,5,6,10,2,1,3/E:(2,3)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,24.3,25.1/rA:47OO1OCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s5;s7s8;s1s2s6;s8;s9;s11;s12s13;s1;s15;s16;s16;s3s17;s18;s19s20;s3;s22;s22;s23;s24;s25s26;s4;s5;s6;s7;s7;s11;s12;s13;s14;s15;s15;s17;s18;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26888.inp" -scrdir="/scratch/" chk=000179143.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000179143 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 16 16 16 12 12 12 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 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 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 10 15 10 19 22 5 6 7 28 6 8 29 10 30 9 31 32 9 11 12 13 33 14 34 14 35 36 16 37 38 17 18 19 39 20 40 21 21 41 42 23 24 25 43 26 44 27 45 27 46 47 1.3848 1.4543 1.2074 1.392 1.3972 1.5375 1.531 1.5305 1.0891 1.5376 1.4913 1.0883 1.4844 1.1023 1.5119 1.1054 1.1063 1.4258 1.3845 1.3853 1.4078 1.0894 1.408 1.0867 1.3938 1.0883 1.0891 1.5055 1.1082 1.1102 1.3991 1.4035 1.398 1.0898 1.3995 1.0872 1.4042 1.3946 1.0907 1.0873 1.3988 1.4031 1.3977 1.0879 1.3952 1.0878 1.3991 1.0903 1.4008 1.09 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 19 5 5 6 6 7 4 4 6 6 8 4 4 5 5 10 4 4 4 9 9 31 5 5 9 7 7 8 1 1 2 8 8 13 9 9 14 11 11 14 12 12 13 1 1 1 16 16 37 15 15 17 16 16 19 16 16 20 3 3 17 18 18 21 19 19 20 3 3 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 22 7 28 7 28 28 8 29 8 29 29 10 30 10 30 30 9 31 32 31 32 32 9 11 11 8 12 12 2 6 6 13 33 33 14 34 34 14 35 35 13 36 36 16 37 38 37 38 38 17 18 18 19 39 39 20 40 40 17 21 21 21 41 41 20 42 42 23 24 24 25 43 43 26 44 44 27 45 45 27 46 46 26 47 47 117.7319 120.4604 108.2405 122.8399 116.7242 119.2367 117.1345 106.0425 123.8697 115.11 120.0578 118.3785 118.4088 119.3745 117.8133 118.2229 113.1695 104.3841 111.9107 110.9909 111.8328 111.2551 106.5709 109.824 129.2233 120.9503 111.5019 128.1012 120.3968 121.7678 107.7935 130.4324 118.3722 121.183 120.4429 118.5282 121.2387 120.233 120.7887 119.249 119.9623 120.9632 119.1575 119.8793 110.7103 102.0016 109.535 111.9863 111.7403 110.4456 121.1217 118.409 120.4691 118.1279 120.2928 121.5773 120.0109 120.3759 119.6118 124.1807 113.066 122.6259 120.7778 119.6777 119.5445 117.9873 120.0328 121.9785 123.3869 113.708 122.6927 117.9634 121.0096 121.0237 118.0718 119.9883 121.9374 120.5782 119.4973 119.9242 120.4516 119.611 119.9373 120.2394 119.8634 119.8965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 10 10 10 22 22 19 19 7 7 28 28 7 7 28 28 5 5 5 6 6 6 28 28 28 8 8 29 29 4 4 6 6 29 29 4 4 5 5 30 30 4 4 31 31 32 32 5 5 11 11 5 5 9 9 7 7 8 8 8 8 33 33 9 9 34 34 11 11 35 35 1 1 37 37 38 38 15 15 18 18 15 15 17 17 16 16 39 39 16 16 40 40 3 3 17 17 18 18 41 41 3 3 24 24 3 3 23 23 22 22 43 43 22 22 44 44 23 23 45 45 24 24 46 46 1 1 1 1 1 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 10 10 15 15 15 19 19 22 22 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 2 6 16 37 38 17 21 23 24 8 29 8 29 10 30 10 30 9 31 32 9 31 32 9 31 32 10 30 10 30 9 11 9 11 9 11 1 2 1 2 1 2 8 12 8 12 8 12 7 12 7 12 13 33 13 33 14 34 14 34 14 35 14 35 13 36 13 36 12 36 12 36 17 18 17 18 17 18 19 39 19 39 20 40 20 40 3 21 3 21 21 41 21 41 20 42 20 42 19 42 19 42 25 43 25 43 26 44 26 44 27 45 27 45 27 46 27 46 26 47 26 47 25 47 25 47 -5.4347 175.389 -95.6171 145.0708 28.0467 -26.3855 157.6335 -40.4933 144.6812 -0.817 141.2408 -142.47 -0.4123 -155.8676 -11.0044 -5.7583 139.1049 0.4984 121.6282 -119.4523 -64.6082 56.5216 175.4411 144.6432 -94.227 24.6925 156.9209 14.9217 5.5595 -136.4397 0.8377 -179.7356 64.4375 -116.1358 -143.6935 35.7331 162.8526 -16.2274 -127.924 52.996 15.9139 -163.166 0.0185 -179.902 -121.1631 58.9165 119.7914 -60.1291 -0.5491 179.3783 179.9688 -0.1038 -179.132 1.3637 0.2391 -179.2653 179.79 -0.0819 -0.1241 -179.996 -0.1499 179.878 179.3583 -0.6138 0.2137 -179.7689 -179.913 0.1043 -0.0775 179.905 179.8944 -0.1231 0.3238 -179.5077 113.4269 -66.4046 -122.0622 58.1063 179.9192 0.426 -0.2527 -179.746 -179.8834 -0.3064 0.284 179.861 -175.366 0.2429 4.1204 179.7293 -0.2969 179.7812 -179.8772 0.201 175.7983 -3.7834 -0.2541 -179.8358 0.2763 179.8493 -179.8018 -0.2287 -174.6248 4.7117 -0.2559 179.0806 174.6906 -4.7432 -0.1756 -179.6094 0.3061 -179.8852 -179.0303 0.7784 0.5619 -179.5185 179.984 -0.0964 0.0716 179.7931 -179.7362 -0.0148 -0.5191 179.7595 179.5615 -0.1598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 282 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 17562 LenP2D= 54248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.27D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 130 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00282 0.00402 0.00464 0.00738 0.00916 0.01354 0.01431 0.01558 0.01623 0.01666 0.01705 0.01746 0.01851 0.01934 0.01982 0.01994 0.02033 0.02052 0.02067 0.02077 0.02087 0.02094 0.02110 0.02113 0.02149 0.02161 0.02178 0.02213 0.02249 0.02275 0.02299 0.02398 0.02448 0.02589 0.02710 0.02793 0.03550 0.03898 0.04472 0.04753 0.05651 0.06082 0.07055 0.07655 0.08183 0.08199 0.09389 0.09951 0.11191 0.11915 0.12831 0.13326 0.13832 0.15073 0.15144 0.15394 0.15574 0.15869 0.15917 0.15951 0.15993 0.16003 0.16004 0.16049 0.16435 0.18049 0.19274 0.19593 0.19772 0.20692 0.21396 0.21728 0.21827 0.21907 0.22056 0.22674 0.22937 0.23112 0.23547 0.23843 0.24290 0.25316 0.26159 0.26992 0.27572 0.28418 0.29188 0.29842 0.30909 0.32201 0.32791 0.32985 0.33103 0.33175 0.33448 0.34029 0.34443 0.34678 0.34750 0.34827 0.34865 0.34888 0.34937 0.35013 0.35023 0.35088 0.35115 0.35166 0.35192 0.35317 0.35618 0.36732 0.37350 0.38774 0.40091 0.41122 0.41467 0.41775 0.42339 0.42656 0.42824 0.44142 0.44711 0.45590 0.45849 0.45937 0.46390 0.46932 0.46993 0.47117 0.47907 0.49257 0.51025 0.76644 RFO step: Lambda=-1.48824058D-07. 1 2 0.00081086 0.00000041 0.00000016 0.00000006 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 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 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 2.64811 2.84895 2.37939 2.67826 2.68271 2.89580 2.92128 2.90622 2.06441 2.97133 2.82761 2.06524 2.79829 2.06505 2.89049 2.09109 2.09330 2.69253 2.66481 2.66039 2.67700 2.07146 2.67921 2.07182 2.67531 2.07078 2.07090 2.86033 2.08039 2.08657 2.67938 2.67731 2.66674 2.06937 2.67206 2.07124 2.67055 2.66562 2.06969 2.06729 2.67376 2.66841 2.66999 2.06839 2.66790 2.06747 2.67261 2.07209 2.67411 2.07017 2.06924 2.02642 2.11279 1.88891 2.09889 2.03844 2.02364 2.09970 1.85508 2.13186 1.98807 2.02947 2.13801 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0.00007 0.00012 0.00002 0.00014 -0.00017 -0.00004 -0.00021 0.00009 -0.00025 0.00004 0.00004 0.00022 -0.00009 0.00009 0.00016 -0.00003 -0.00014 -0.00032 0.00065 0.00077 0.00032 0.00044 0.00050 0.00061 -0.00023 -0.00009 -0.00035 -0.00021 0.00037 -0.00033 0.00049 -0.00021 0.00002 0.00018 -0.00013 0.00004 -0.00047 -0.00069 0.00024 0.00001 -0.00001 0.00023 -0.00016 0.00008 0.00030 0.00006 0.00052 0.00028 -0.00037 -0.00016 0.00006 0.00027 0.00041 0.00006 0.00001 -0.00035 -0.00021 -0.00021 -0.00041 -0.00041 0.00006 -0.00035 0.00043 0.00002 0.00027 0.00052 0.00027 0.00052 -0.00020 -0.00045 0.00021 -0.00003 2.64802 2.84904 2.37949 2.67830 2.68273 2.89574 2.92129 2.90606 2.06440 2.97164 2.82761 2.06515 2.79834 2.06505 2.89061 2.09104 2.09332 2.69253 2.66489 2.66036 2.67701 2.07148 2.67928 2.07180 2.67530 2.07076 2.07087 2.86034 2.08028 2.08663 2.67941 2.67733 2.66695 2.06933 2.67195 2.07121 2.67048 2.66561 2.06969 2.06727 2.67368 2.66825 2.66985 2.06826 2.66793 2.06746 2.67269 2.07201 2.67398 2.07019 2.06925 2.02637 2.11283 1.88881 2.09872 2.03831 2.02352 2.09997 1.85528 2.13169 1.98807 2.02934 2.13809 2.04599 2.07927 2.02163 2.05019 2.02636 1.81875 1.96399 1.91990 1.96451 1.93170 1.86600 1.92227 2.25590 2.10485 1.93564 2.24736 2.09993 2.15564 1.93537 2.19204 2.07655 2.10769 2.09890 2.07937 2.10715 2.09657 2.10241 2.09160 2.08915 2.10307 2.09140 2.08870 1.93351 1.80907 1.87850 1.95047 1.95279 1.93309 2.08962 2.10327 2.09029 2.08333 2.09085 2.10900 2.09643 2.09041 2.09634 2.14122 2.02334 2.11574 2.10205 2.09505 2.08604 2.07805 2.07892 2.12622 2.14556 2.02108 2.11356 2.07518 2.10223 2.10573 2.08204 2.07691 2.12423 2.10754 2.08258 2.09299 2.10234 2.08495 2.09589 2.08565 2.09830 2.09923 -0.03725 3.08738 -1.66713 2.52153 0.47287 -0.67115 2.55117 -0.60272 2.62123 -0.04554 2.53154 -2.55570 0.02138 -2.75259 -0.15966 -0.11757 2.47536 0.07731 2.21075 -1.99392 -1.08454 1.04890 3.12742 2.58694 -1.56280 0.51571 2.73875 0.23638 0.10391 -2.39846 -0.00795 -3.12927 1.10134 -2.01998 -2.58246 0.57941 2.63919 -0.51980 -2.48157 0.64263 0.02965 -3.12933 -0.08476 3.08187 -2.21786 0.94877 1.97839 -1.13816 0.05960 -3.10461 -3.10024 0.01874 3.11605 -0.01569 -0.00343 -3.13517 3.09505 -0.03161 -0.01944 3.13708 -0.01078 3.13832 3.12102 -0.01307 0.00528 -3.13046 3.13203 -0.00370 0.00995 -3.13749 -3.13914 -0.00339 1.29875 -1.84696 -2.97662 0.16085 -0.79745 2.34002 -3.12408 0.02208 0.02161 -3.11543 -3.13393 0.00834 0.00353 -3.13738 -3.08906 -0.03237 0.04793 3.10461 -0.01868 3.13250 3.12222 -0.00978 3.07954 -0.06168 0.01740 -3.12382 0.00831 -3.13366 3.14037 -0.00160 -3.06544 0.06704 -0.01045 3.12203 3.06821 -0.07182 0.00734 -3.13269 0.00540 3.13406 -3.12707 0.00160 0.00091 3.13898 3.14090 -0.00422 0.00263 -3.14143 -3.12596 0.01316 -0.00583 3.13823 3.13931 0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000016 0.002526 0.000811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.529219e-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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 10 15 10 19 22 5 6 7 28 6 8 29 10 30 9 31 32 9 11 12 13 33 14 34 14 35 36 16 37 38 17 18 19 39 20 40 21 21 41 42 23 24 25 43 26 44 27 45 27 46 47 1.4013 1.5076 1.2591 1.4173 1.4196 1.5324 1.5459 1.5379 1.0924 1.5724 1.4963 1.0929 1.4808 1.0928 1.5296 1.1066 1.1077 1.4248 1.4102 1.4078 1.4166 1.0962 1.4178 1.0964 1.4157 1.0958 1.0959 1.5136 1.1009 1.1042 1.4179 1.4168 1.4112 1.0951 1.414 1.0961 1.4132 1.4106 1.0952 1.094 1.4149 1.4121 1.4129 1.0945 1.4118 1.0941 1.4143 1.0965 1.4151 1.0955 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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|-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 10 19 5 5 6 6 7 4 4 6 6 8 4 4 5 5 10 4 4 4 9 9 31 5 5 9 7 7 8 1 1 2 8 8 13 9 9 14 11 11 14 12 12 13 1 1 1 16 16 37 15 15 17 16 16 19 16 16 20 3 3 17 18 18 21 19 19 20 3 3 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 22 7 28 7 28 28 8 29 8 29 29 10 30 10 30 30 9 31 32 31 32 32 9 11 11 8 12 12 2 6 6 13 33 33 14 34 34 14 35 35 13 36 36 16 37 38 37 38 38 17 18 18 19 39 39 20 40 40 17 21 21 21 41 41 20 42 42 23 24 24 25 43 43 26 44 44 27 45 45 27 46 46 26 47 47 116.1056 121.0537 108.2267 120.2577 116.7939 115.9461 120.3037 106.2883 122.1464 113.908 116.2798 122.499 117.215 119.1185 115.8361 117.4876 116.1029 104.2042 112.533 110.0001 112.5672 110.6594 106.9231 110.1483 129.2478 120.5942 110.9021 128.7687 120.3138 123.5013 110.8951 125.5955 118.9897 120.7527 120.2551 119.1421 120.7356 120.1168 120.4478 119.8464 119.7045 120.5009 119.8266 119.6717 110.7911 103.6665 107.6096 111.7457 111.9022 110.7459 119.7411 120.4964 119.7621 119.3673 119.7857 120.8465 120.1189 119.7712 120.1098 122.6834 115.9198 121.2308 120.4381 120.0365 119.5231 119.0562 119.1139 121.8298 122.9274 115.7987 121.1006 118.8922 120.4646 120.641 119.2904 118.9937 121.7158 120.76 119.3157 119.9201 120.4576 119.4611 120.081 119.4964 120.2226 120.2808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 15 15 10 10 10 22 22 19 19 7 7 28 28 7 7 28 28 5 5 5 6 6 6 28 28 28 8 8 29 29 4 4 6 6 29 29 4 4 5 5 30 30 4 4 31 31 32 32 5 5 11 11 5 5 9 9 7 7 8 8 8 8 33 33 9 9 34 34 11 11 35 35 1 1 37 37 38 38 15 15 18 18 15 15 17 17 16 16 39 39 16 16 40 40 3 3 17 17 18 18 41 41 3 3 24 24 3 3 23 23 22 22 43 43 22 22 44 44 23 23 45 45 24 24 46 1 1 1 1 1 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 10 10 15 15 15 19 19 22 22 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 2 6 16 37 38 17 21 23 24 8 29 8 29 10 30 10 30 9 31 32 9 31 32 9 31 32 10 30 10 30 9 11 9 11 9 11 1 2 1 2 1 2 8 12 8 12 8 12 7 12 7 12 13 33 13 33 14 34 14 34 14 35 14 35 13 36 13 36 12 36 12 36 17 18 17 18 17 18 19 39 19 39 20 40 20 40 3 21 3 21 21 41 21 41 20 42 20 42 19 42 19 42 25 43 25 43 26 44 26 44 27 45 27 45 27 46 27 46 26 47 26 47 25 47 25 -2.1248 176.8895 -95.5038 144.4853 27.1211 -38.4386 146.1951 -34.5174 150.2247 -2.6076 145.0356 -146.4236 1.2196 -157.6972 -9.1817 -6.7283 141.7873 4.4235 126.6728 -114.2243 -62.1401 60.1092 179.2121 148.2198 -89.5309 29.5721 156.9468 13.5312 5.9773 -137.4383 -0.4512 -179.3012 63.1057 -115.7444 -147.9527 33.1973 151.2355 -29.7754 -142.1582 36.8309 1.7717 -179.2392 -4.847 176.5975 -127.0737 54.3708 113.3495 -65.2061 3.4062 -177.8984 -177.6284 1.0671 178.5451 -0.8931 -0.2007 -179.6389 177.3325 -1.8192 -1.1044 179.7439 -0.6055 179.8077 178.8356 -0.7513 0.3005 -179.3747 179.4576 -0.2176 0.5613 -179.7631 -179.8513 -0.1757 74.3757 -105.8673 -170.5662 9.1908 -45.7187 134.0383 -178.9834 1.2699 1.2578 -178.4889 -179.5826 0.4968 0.1744 -179.7462 -176.9908 -1.8652 2.7532 177.8788 -1.0437 179.5184 178.8766 -0.5613 176.4452 -3.547 1.006 -178.9862 0.4594 -179.5486 179.9002 -0.1079 -175.6157 3.8508 -0.6024 178.864 175.7719 -4.1183 0.4202 -179.47 0.3209 179.5805 -179.1445 0.115 0.0487 179.8705 179.9358 -0.2424 0.1348 -180.0208 -179.1203 0.7241 -0.3225 179.8332 179.8568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.25499999999977 AuxInfo=1/0/N:27,25,26,14,13,20,18,12,23,24,21,11,17,7,15,16,9,22,19,8,4,5,6,10,2,1,3/E:(2,3)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,24.3,25.1/rA:47OO1OCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s5;s7s8;s1s2s6;s8;s9;s11;s12s13;s1;s15;s16;s16;s3s17;s18;s19s20;s3;s22;s22;s23;s24;s25s26;s4;s5;s6;s7;s7;s11;s12;s13;s14;s15;s15;s17;s18;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266336 0.000000 5.056301 5.783504 0.000000 3.727484 3.042493 7.030353 0.000000 3.561329 3.177928 5.739572 1.537463 0.000000 2.318955 2.446655 5.877161 1.531036 1.537580 0.000000 4.834746 4.520370 8.090520 1.530464 2.485787 2.606501 0.000000 4.586763 4.624990 6.244995 2.419732 1.491325 2.556234 2.428807 0.000000 5.211015 5.222607 7.590212 2.403701 2.387322 3.004823 1.511893 1.425836 0.000000 1.384832 1.207429 5.443778 2.590365 2.587947 1.484398 3.922942 3.873805 4.467191 0.000000 5.357784 5.628922 5.891951 3.781089 2.598481 3.677013 3.738452 1.384492 2.445469 4.851726 0.000000 6.397789 6.592236 8.472245 3.763499 3.698501 4.302641 2.605711 2.439472 1.385324 5.782559 2.838838 0.000000 6.524583 6.926239 7.002904 4.758851 3.835363 4.796292 4.286304 2.398153 2.786826 6.090192 1.407804 2.438157 0.000000 6.968733 7.330629 8.199527 4.750714 4.254465 5.044346 3.851446 2.779245 2.400997 6.476002 2.435863 1.408021 1.393811 0.000000 1.454255 2.711991 4.992380 4.993645 4.812727 3.688836 6.206551 5.934602 6.635136 2.430410 6.624248 7.840778 7.841408 8.373577 0.000000 2.435143 3.479163 3.707365 5.772498 5.205731 4.428402 7.034217 6.256120 7.208917 3.278117 6.675747 8.376522 7.934063 8.689582 1.505503 0.000000 2.747728 3.785888 2.465548 5.533830 4.628822 4.188393 6.721951 5.495489 6.618660 3.391062 5.677243 7.704341 6.923398 7.825821 2.530059 1.399057 0.000000 3.735739 4.516299 4.155514 7.078376 6.539974 5.787835 8.385730 7.625937 8.599984 4.542624 8.002666 9.776577 9.269057 10.069239 2.499414 1.403541 2.432838 0.000000 4.145747 4.981903 1.392026 6.699898 5.623034 5.430894 7.874708 6.370016 7.614843 4.707952 6.302534 8.626232 7.505510 8.564887 3.795222 2.399188 1.398042 2.769953 0.000000 4.861789 5.561557 3.617171 8.014648 7.266212 6.735272 9.324052 8.262825 9.373182 5.595263 8.439103 10.501006 9.690992 10.633880 3.792477 2.427646 2.812964 1.399508 2.398900 0.000000 5.047938 5.779027 2.332671 7.870349 6.890153 6.605631 9.117904 7.729121 8.954385 5.685442 7.698515 10.000486 8.907606 9.966991 4.320119 2.815186 2.458322 2.429171 1.404247 1.394570 0.000000 5.033745 5.923720 1.397230 6.547189 5.153458 5.437914 7.401940 5.354402 6.694635 5.362693 4.797162 7.426729 5.783055 7.015809 5.344100 4.321124 2.936013 5.085772 2.421152 4.793913 3.608731 0.000000 4.701564 6.054310 2.461659 6.410156 5.127076 5.171160 7.085325 5.142937 6.335392 5.256959 4.597158 6.955296 5.424950 6.542470 5.161293 4.358969 3.092675 5.259381 2.987368 5.185369 4.193797 1.398765 0.000000 5.976196 6.513675 2.344663 6.763503 5.257268 5.910917 7.529456 5.272724 6.663412 6.030687 4.484398 7.289347 5.376838 6.717183 6.428195 5.475145 4.083594 6.257593 3.566363 5.916044 4.670260 1.403101 2.458735 0.000000 5.409751 6.751906 3.704431 6.472714 5.175394 5.391766 6.860994 4.785100 5.873415 5.837765 3.977320 6.235909 4.494679 5.615010 6.136627 5.553203 4.318462 6.565157 4.354397 6.572154 5.586162 2.396620 1.397749 2.812560 0.000000 6.540235 7.168216 3.627690 6.827736 5.312281 6.104575 7.322827 4.932908 6.231547 6.541575 3.858973 6.611761 4.447277 5.824772 7.225770 6.458105 5.069009 7.380161 4.765315 7.154931 5.946335 2.399478 2.815666 1.395154 2.427754 0.000000 6.288386 7.274707 4.156401 6.681282 5.267432 5.856647 6.982835 4.673115 5.816603 6.451259 3.565017 6.045378 3.922965 5.205142 7.097948 6.491742 5.165636 7.513383 5.082878 7.436814 6.330042 2.765573 2.429187 2.426889 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2.177728 8.808448 8.783306 8.439101 9.425410 8.752809 9.728846 9.409733 7.982884 6.576500 8.769358 5.994803 8.328615 6.993627 6.798937 5.183172 5.527060 6.026482 5.933435 2.514303 4.351960 0.000000 8.104291 8.331327 10.691260 5.836616 5.393354 6.105567 4.817281 3.913358 3.430414 7.537040 3.447474 2.180958 2.177426 1.095871 9.566066 9.900941 9.811685 10.588239 10.397361 11.155668 11.067253 9.877629 8.468680 10.703492 7.927744 10.267424 8.920701 6.808912 6.140173 5.712385 5.131928 5.132241 4.351647 2.512957 2.501204 0.000000 2.066181 3.705383 5.901102 5.641352 5.747897 4.398283 6.742940 6.813918 7.291649 3.256405 7.608351 8.436487 8.722273 9.089411 1.100893 2.176632 3.454680 2.653953 4.615192 4.062379 4.871749 6.412595 6.243914 7.540313 7.258841 8.394821 8.274769 5.693955 5.863314 4.415157 6.573198 7.611171 7.551406 8.985552 9.456608 10.050463 0.000000 2.121142 2.344022 5.149709 4.953355 5.047451 3.974519 6.309178 6.366677 6.966989 2.525211 7.243872 8.268827 8.511338 8.960957 1.104165 2.181074 2.777591 3.357365 4.140968 4.549776 4.873311 5.433497 5.373514 6.355089 6.252022 7.110810 7.068991 4.742799 4.906554 4.437238 6.382650 7.022033 7.117558 8.884560 9.283105 10.003842 1.814473 0.000000 3.154280 2.554296 2.750093 5.171251 4.518510 4.186391 6.622372 5.762334 6.819298 3.001739 6.237818 8.090698 7.613464 8.433129 2.737131 2.179932 1.095066 3.443222 2.185245 3.924982 3.454540 2.803390 2.880948 3.789546 3.899197 4.610074 4.660970 5.125443 3.908588 4.811809 7.068865 7.322311 5.747027 8.948814 8.177747 9.493526 3.799991 2.634016 0.000000 3.647659 5.400653 5.323508 7.358431 7.041856 5.902769 8.413823 7.898143 8.601474 4.910709 8.323765 9.604594 9.370022 9.955898 2.751873 2.179605 3.444336 1.096053 3.909314 2.180748 3.443545 6.234515 6.251812 7.481754 7.524586 8.568065 8.593364 7.602392 7.045789 5.735450 8.308556 9.388441 8.040878 10.272861 9.881894 10.848730 2.404019 3.645520 4.347449 0.000000 5.547339 6.908462 4.568004 8.974146 8.284812 7.497799 10.074987 9.020248 9.979815 6.573658 9.098724 10.908815 10.122929 10.971196 4.721923 3.445333 3.925368 2.179282 3.426475 1.095233 2.170689 5.783347 6.091549 6.963628 7.487736 8.208115 8.443348 9.279983 8.074237 7.382865 10.145656 11.057845 8.546902 11.720397 10.398147 11.822654 4.751554 5.479255 5.020146 2.512076 0.000000 6.141956 6.751790 2.585624 8.924616 7.946003 7.610711 10.143191 8.698753 9.900530 6.711355 8.581573 10.871910 9.697499 10.774796 5.446854 3.933300 3.441327 3.453578 2.167543 2.194127 1.093960 3.881323 4.519979 4.878068 5.888797 6.165877 6.600477 9.177236 7.442218 7.750913 10.482053 11.024582 7.794647 11.821279 9.850381 11.662918 5.950760 5.943110 4.344030 4.362101 2.527353 0.000000 4.321253 4.178399 2.753640 5.431152 4.132274 4.423990 6.551637 4.765506 6.110875 4.079011 4.599565 7.098039 5.852728 6.981247 4.635861 3.820867 2.836924 4.562245 2.767352 4.529755 3.736601 2.184106 1.094547 3.452353 2.184184 3.928159 3.451168 5.829369 3.518909 4.787256 7.161488 7.323835 3.772795 8.123404 6.122949 7.942872 5.587984 4.991244 2.766323 5.491431 5.447041 4.226758 0.000000 7.364778 6.286457 2.581496 8.447200 7.423279 7.825700 9.825594 8.386330 9.702350 6.980782 8.346143 10.832345 9.639834 10.797645 6.918551 5.939469 4.552536 6.637856 3.899572 6.192394 4.892946 2.165300 3.442123 1.094058 3.920875 2.194106 3.455071 8.331870 6.426421 8.532507 10.563384 10.310249 7.464259 11.834568 9.847066 11.780164 7.901403 6.705015 4.263658 7.721066 7.031355 4.856814 4.341009 0.000000 5.763686 4.886339 4.653424 5.110972 3.653728 4.768526 5.995213 3.939564 5.336423 4.958865 3.526770 6.197403 4.724971 5.934578 6.432005 6.002912 4.987654 6.948901 5.091824 7.030351 6.186122 3.428134 2.171563 3.923562 1.096504 3.438847 2.179344 5.501371 2.857283 5.317642 6.889694 6.488782 2.612598 7.261542 4.932270 6.863228 7.445869 6.554949 4.457892 7.821855 7.953913 6.568698 2.507654 5.017276 0.000000 8.307163 6.788775 4.568140 8.251607 7.173977 8.034737 9.468995 7.950385 9.238387 7.540251 7.809276 10.267912 9.001571 10.154392 8.245924 7.546708 6.143572 8.474346 5.801321 8.217283 6.961865 3.428249 3.929177 2.171309 3.438896 1.095489 2.180948 8.112286 6.094899 8.850747 10.387692 9.738568 6.952999 11.263633 9.155007 11.082304 9.324116 7.952777 5.527860 9.537271 9.128901 7.005948 5.023626 2.525849 4.347146 0.000000 7.642381 6.179148 5.330226 6.733760 5.522327 6.722826 7.694589 5.975497 7.237793 6.685089 5.683607 8.112962 6.756138 7.893564 8.041812 7.569229 6.309145 8.596541 6.247973 8.548248 7.460870 3.914941 3.448561 3.445922 2.181340 2.182678 1.094992 6.789599 4.528921 7.480318 8.698795 7.910329 4.884250 9.112309 6.887129 8.766802 9.129703 7.884878 5.601952 9.575836 9.500882 7.676206 4.354877 4.363968 2.512419 2.516301 0.000000 0.2488596 0.1186968 0.0950162 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= 297 297 298 299 299 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 17143 LenP2D= 52526. 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 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= 295 295 295 295 295 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1150.26452991888 -1150.31265950372 -0.048129584840 -1150.53577604317 -0.223116539452 -1149.82522623366 0.710549809510 -1150.61416053093 -0.788934297268 -1150.67217427259 -0.058013741660 -1150.67613726823 -0.003962995645 -1150.67640095914 -0.000263690904 -1150.67642712539 -0.000026166250 -1150.67643236292 -0.000005237533 -1150.67633567908 0.000096683843 -1150.67634963783 -0.000013958753 -1150.67634865008 0.000000987749 -1150.67634977373 -0.000001123646 -1150.67634979034 -0.000000016607 -1150.67634979134 -0.000000001001 -1150.67634979139 -0.000000000052 -1150.67634979137 0.000000000017 -1150.67634979 18 1.146137437255e+03 -7.308818671394e+03 2.697615048261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 402653184 MDV= 402455571 LenX= 402455571 LenY= 402359030 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. -4.66118607e-01 1.41686580e-01 -7.17915803e-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 8 8 8 6 6 6 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 -0.001841907 0.008237324 -0.018395708 0.008918188 -0.035715452 0.060392833 0.001827764 0.004606949 0.003164311 -0.003609763 -0.001396387 0.001989767 -0.004737744 0.006537134 0.008981098 0.001704045 -0.008029169 -0.010367248 -0.002928463 -0.004186917 0.000442059 -0.006822760 -0.018138613 -0.000111775 0.009083942 -0.004424462 0.001744368 -0.018861762 0.030814693 -0.043320644 0.006145576 0.010431690 0.002492662 -0.006097012 0.004649395 -0.004579918 0.007719727 0.008857593 0.002289015 -0.012120903 0.003531339 -0.005297487 -0.001442414 -0.008856794 -0.008418319 -0.000479185 -0.007811762 -0.002244614 -0.004881502 0.001047225 0.000582379 0.002063202 -0.004209052 -0.000625200 0.012618895 0.002795545 0.003284405 0.011527195 -0.004991215 0.000178625 -0.000369588 -0.000857931 -0.000359910 0.004637126 0.002334010 0.011213792 0.001995453 -0.002763344 -0.004218419 -0.000386761 0.000751789 0.000128926 -0.004024086 -0.000023007 -0.010111504 -0.005172006 0.008142536 0.007234835 -0.007490099 0.007394158 -0.003082877 0.006292808 -0.001507598 0.001771427 0.004278319 -0.003796437 0.001856692 -0.000218252 0.000817410 0.006285457 -0.000702649 -0.000849640 -0.001101674 0.000205102 -0.000416554 0.000960442 0.002807532 0.001084015 0.001001112 -0.005708010 -0.002202642 -0.001999005 0.000393632 0.005390191 -0.000355828 -0.003007129 0.003784680 -0.001354727 0.005139575 -0.002326338 0.003848977 0.001543933 0.001834370 -0.002043367 -0.000977951 0.000510743 -0.000001913 0.000587506 -0.006044143 -0.001422683 0.003211386 -0.001276357 0.000208992 0.001552106 0.003466992 0.001384554 0.001842414 -0.002073253 -0.002520062 0.002465000 -0.000948313 0.002802112 -0.001193699 -0.000091418 -0.003233439 -0.001727109 0.002651683 0.002529247 -0.003759674 0.003265328 -0.001601764 0.060392833 0.009089021 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1150.69286761266 -1150.69289163961 -0.000024026949 -1150.69289130361 0.000000336005 -1150.69289176989 -0.000000466288 -1150.69289178527 -0.000000015376 -1150.69289178796 -0.000000002688 -1150.69289178811 -0.000000000155 -1150.69289178816 -0.000000000048 -1150.69289178814 0.000000000018 -1150.69289179 9 1.144913097263e+03 -7.177890033385e+03 2.632922072462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 402653184 MDV= 402455571 LenX= 402455571 LenY= 402359030 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 -18.804495 -18.802362 -18.757185 -10.027714 -9.971817 -9.969820 -9.958178 -9.927941 -9.926099 -9.925230 -9.925112 -9.917022 -9.915809 -9.915632 -9.913446 -9.913386 -9.912114 -9.911634 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0.144492 0.146492 0.149542 0.154037 0.157136 0.167215 0.169804 0.175123 0.186785 0.190843 0.194735 0.197088 0.205656 0.206214 0.210023 0.215469 0.226662 0.228766 0.234258 0.235578 0.245461 0.253959 0.259071 0.261379 0.264493 0.270353 0.275457 0.281224 0.285948 0.288731 0.293897 0.297453 0.298840 0.307713 0.310435 0.312018 0.318367 0.322968 0.331930 0.332686 0.339584 0.346965 0.347886 0.351565 0.353277 0.358213 0.360195 0.364336 0.367509 0.367808 0.372297 0.374172 0.380875 0.384186 0.385739 0.390243 0.392682 0.396509 0.402095 0.405345 0.410397 0.410601 0.415383 0.419246 0.421948 0.427608 0.430952 0.432424 0.436580 0.440814 0.444371 0.458478 0.461805 0.462753 0.478004 0.485427 0.485824 0.493258 0.499069 0.502339 0.514933 0.521516 0.525320 0.528791 0.532151 0.534937 0.554091 0.573551 0.593513 0.609428 0.611056 0.616743 0.619158 0.622092 0.628608 0.634744 0.642422 0.645023 0.662628 0.669148 0.678309 0.694785 0.701291 0.705499 0.719039 0.724617 0.747792 0.755371 0.760619 0.775122 0.798408 0.816835 0.841702 0.860626 0.879675 0.885791 0.896815 0.905035 0.912123 0.916327 0.919062 0.932314 0.939280 0.949420 0.955175 0.966878 0.976520 0.981015 0.988854 0.995124 1.003568 1.017994 1.028326 1.052412 1.056298 1.096300 1.104740 1.106045 1.118507 1.126704 1.135910 1.151173 1.157352 1.170941 1.182286 1.197936 1.234825 1.245509 1.248779 1.254320 1.284426 1.305519 1.359246 1.372157 1.379300 1.424839 1.450787 1.465935 1.481231 1.503692 1.710485 1.772320 1.813375 22.275052 22.297736 22.316538 22.418665 22.517735 22.525781 22.529182 22.542904 22.551657 22.563760 22.579545 22.608436 22.629584 22.636757 22.648216 22.654637 22.662342 22.669528 22.690968 22.697797 22.706420 22.769410 22.776568 22.793278 41.525739 41.561952 41.578954 29.115584 29.115451 29.116992 15.956723 15.956466 15.957164 15.957548 15.954810 15.955520 15.957118 15.955250 15.953505 15.953831 15.955839 15.955939 15.956731 15.954458 15.956200 15.954910 15.954642 15.954896 15.952895 15.955847 15.955574 15.955990 15.954632 15.956145 2.472724 2.548529 2.793734 1.431123 1.538959 1.547733 1.510538 1.629096 1.563986 1.672060 1.622458 1.624943 1.711066 1.698637 1.568861 1.625725 1.676211 1.504522 1.502501 1.514910 1.471769 1.517181 1.353543 1.466655 1.291594 1.423671 1.114671 1.165469 1.350483 1.431858 1.450683 1.408295 1.375632 1.462461 1.730273 1.307691 1.350837 1.446111 1.118170 1.196343 1.372599 1.395374 1.321168 1.451711 1.434771 1.418881 1.214715 1.235162 1.379044 1.523559 1.331300 1.428756 1.524914 1.773207 1.439482 1.779630 1.556512 1.285833 1.445083 2.286560 1.400246 1.854560 1.251966 1.486179 1.349346 1.346986 1.696639 1.782266 1.605631 1.521493 1.377639 1.424948 1.734629 1.687842 1.407199 2.051045 1.985065 1.559732 1.503845 1.269033 1.576352 1.248377 1.423490 1.529593 1.400086 1.294471 1.186506 1.302973 1.242347 1.333563 1.177404 1.331528 1.326672 1.234230 1.350531 1.301372 1.316382 1.442902 1.529391 1.433152 1.345986 1.369785 1.902444 1.516655 1.801132 1.583100 1.248523 1.333833 1.538626 1.338801 1.076573 1.180150 1.432076 1.374630 1.216926 1.447879 1.612491 1.420395 1.392180 1.299973 1.380673 1.499204 1.426010 1.483084 1.453413 1.315190 1.443647 1.678644 1.458983 1.632703 1.693144 1.885124 1.657072 1.724847 1.895529 1.786767 1.881884 1.887741 1.791415 1.569910 2.012063 1.671129 1.698695 1.800105 1.960634 1.786263 1.953685 1.767516 1.812519 1.726702 1.678739 1.943153 1.848116 1.766176 2.068939 1.850608 1.767709 2.133187 1.752417 2.183681 1.991343 2.289048 1.994263 1.863232 1.984786 1.706078 1.778924 1.855476 2.354218 1.882016 1.992526 1.936555 2.327987 1.790243 2.177570 1.926230 2.105098 2.079154 1.948491 2.242901 2.131904 2.081333 2.937120 2.388427 2.758399 2.887308 2.555143 2.073726 2.269303 1.943905 2.027381 2.072112 2.176643 1.932765 2.138720 2.441448 2.441617 2.693065 2.449329 2.591099 2.524382 2.482295 2.517354 2.235255 2.631434 2.702700 2.841493 2.776849 2.716335 2.780474 2.860613 2.919987 2.846331 2.853413 2.850717 2.856354 2.918210 2.949697 2.935779 2.954459 2.902821 2.922069 2.997822 2.974023 2.897324 2.995743 2.981347 3.001865 2.752514 2.917228 2.747295 2.798217 2.708128 2.770723 2.637121 2.743072 2.725054 2.791412 2.892555 2.762670 2.708594 2.801843 2.859234 2.757969 2.870806 2.829772 2.852912 2.857567 2.891613 2.914249 2.882075 2.949174 2.925901 5.124455 5.322619 5.494886 57.407861 57.411053 57.407877 57.407656 57.406993 57.412382 57.409755 57.405360 57.409701 57.406443 57.404707 57.396824 57.395379 57.400607 57.396285 57.392030 57.388378 57.395360 57.390912 57.394919 57.391394 57.382193 57.383130 57.383832 105.847458 105.840655 105.839709 1.144913097263D+03 PT103830.500S Sun Oct 8 12:48:58 2017 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 O O O C C C 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 -0.278499 -0.200590 -0.294652 -0.209250 -0.383038 -0.315265 -0.567464 0.321246 0.265274 0.220209 -0.409979 -0.420710 -0.238625 -0.248108 -0.428025 0.455629 -0.509303 -0.425004 0.335057 -0.187907 -0.415288 0.355840 -0.373174 -0.408794 -0.211765 -0.213012 -0.240970 0.278110 0.281401 0.276712 0.229768 0.231454 0.268012 0.246644 0.225916 0.227669 0.240780 0.245416 0.292978 0.238303 0.231278 0.265644 0.276322 0.266165 0.234737 0.239330 0.229524 0.00000 -9.96982 -9.95818 -9.92794 -9.92610 -9.92523 -9.92511 -9.91702 -9.91581 -9.91563 -9.91345 -9.91339 -9.91211 -9.91163 -9.91107 -9.91085 -9.91019 -9.90991 -9.90925 -9.90901 -9.90882 -9.90808 -9.90675 -1.00236 -0.98302 -0.92630 -0.83109 -0.79069 -0.77622 -0.77124 -0.71718 -0.70231 -0.69284 -0.68303 -0.68120 -0.66619 -0.64862 -0.63955 -0.59663 -0.57875 -0.55946 -0.55431 -0.54138 -0.53297 -0.52351 -0.51761 -0.49924 -0.48971 -0.47613 -0.45979 -0.44936 -0.44117 -0.43297 -0.42648 -0.41861 -0.41638 -0.40943 -0.40563 -0.39823 -0.39453 -0.38848 -0.38407 -0.38058 -0.37612 -0.36751 -0.36522 -0.35821 -0.35414 -0.34936 -0.33648 -0.33236 -0.32647 -0.32405 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0.000009735 0.000024183 0.000011832 0.000009236 -0.000011831 0.000008747 0.000003745 0.000011492 0.000010913 -0.000007915 0.000009522 -0.000003205 -0.000009486 0.000000888 0.000023361 0.000016651 0.000039395 -0.000003521 -0.000006193 0.000008495 0.000024374 0.000013284 0.000002586 0.000003998 -0.000004969 0.000005825 0.000001279 -0.000011624 0.000015113 336.25499999999977 AuxInfo=1/0/N:27,25,26,14,13,20,18,12,23,24,21,11,17,7,15,16,9,22,19,8,4,5,6,10,2,1,3/E:(2,3)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,24.3,25.1/rA:47OO1OCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s5;s7s8;s1s2s6;s8;s9;s11;s12s13;s1;s15;s16;s16;s3s17;s18;s19s20;s3;s22;s22;s23;s24;s25s26;s4;s5;s6;s7;s7;s11;s12;s13;s14;s15;s15;s17;s18;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000179143 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C24H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.25499999999977 0 1 AuxInfo=1/0/N:27,25,26,14,13,20,18,12,23,24,21,11,17,7,15,16,9,22,19,8,4,5,6,10,2,1,3/E:(2,3)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,24.3,25.1/rA:47OO1OCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s5;s7s8;s1s2s6;s8;s9;s11;s12s13;s1;s15;s16;s16;s3s17;s18;s19s20;s3;s22;s22;s23;s24;s25s26;s4;s5;s6;s7;s7;s11;s12;s13;s14;s15;s15;s17;s18;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10060.inp" -scrdir="/scratch/" chk=000179143-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 000179143 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 16 16 16 12 12 12 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 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 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000200 0.000049 0.078879 0.025241 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.120331e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2249.3619326099 310 728 310 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25499999999977 AuxInfo=1/0/N:27,25,26,14,13,20,18,12,23,24,21,11,17,7,15,16,9,22,19,8,4,5,6,10,2,1,3/E:(2,3)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,24.3,25.1/rA:47OO1OCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s5;s7s8;s1s2s6;s8;s9;s11;s12s13;s1;s15;s16;s16;s3s17;s18;s19s20;s3;s22;s22;s23;s24;s25s26;s4;s5;s6;s7;s7;s11;s12;s13;s14;s15;s15;s17;s18;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344535 0.000000 5.517168 5.221912 0.000000 3.739275 3.004158 7.466218 0.000000 3.708027 3.022448 6.427675 1.532392 0.000000 2.374158 2.438978 6.446571 1.545876 1.572358 0.000000 4.862729 4.517099 8.807671 1.537902 2.487489 2.626456 0.000000 4.750118 4.486508 7.348465 2.423503 1.496309 2.572593 2.434102 0.000000 5.286765 5.151133 8.637385 2.420578 2.395370 3.000509 1.529583 1.424828 0.000000 1.401320 1.259117 5.540365 2.583845 2.587360 1.480793 3.933043 3.870156 4.455649 0.000000 5.588513 5.472224 7.324306 3.809340 2.626295 3.711796 3.769348 1.410159 2.462499 4.864760 0.000000 6.470788 6.536632 9.737267 3.804005 3.726833 4.299052 2.649222 2.457029 1.407820 5.774394 2.853201 0.000000 6.727623 6.795552 8.601196 4.804201 3.874428 4.824021 4.337438 2.435497 2.821926 6.100047 1.416606 2.460043 0.000000 7.106539 7.246458 9.715191 4.801944 4.298666 5.058501 3.904536 2.817519 2.436399 6.480104 2.458373 1.417778 1.415711 0.000000 1.507600 2.776710 5.017573 5.010420 4.955557 3.769566 6.254251 6.116273 6.741650 2.468964 6.883151 7.957055 8.086698 8.559190 0.000000 2.486745 3.513671 3.760472 5.864518 5.423652 4.523246 7.139314 6.494796 7.361874 3.318280 6.987445 8.526850 8.216190 8.905642 1.513620 0.000000 3.184604 3.345265 2.481956 5.834887 5.146218 4.641666 7.207393 6.260312 7.317574 3.480151 6.627310 8.517075 7.940555 8.787511 2.535879 1.417868 0.000000 3.475351 4.897000 4.227637 7.043125 6.561389 5.604235 8.202746 7.470756 8.320465 4.547530 7.825986 9.374357 8.950850 9.657695 2.544571 1.416771 2.451921 0.000000 4.452504 4.649933 1.417275 6.979538 6.083467 5.776639 8.303585 7.040757 8.222271 4.769433 7.152995 9.334814 8.417473 9.416363 3.828309 2.442180 1.411177 2.813332 0.000000 4.679590 5.867173 3.697181 8.026786 7.330795 6.588683 9.193985 8.151567 9.142809 5.605040 8.293777 10.142389 9.397073 10.254348 3.842530 2.452982 2.830150 1.413993 2.433755 0.000000 5.085674 5.775050 2.399323 8.005884 7.127388 6.669701 9.245269 7.962016 9.102896 5.705135 7.986482 10.127797 9.148813 10.143764 4.353253 2.839639 2.461002 2.451541 1.413191 1.410589 0.000000 5.593968 4.869472 1.419629 6.797765 5.650539 5.988686 8.107426 6.525827 7.866851 5.278090 6.449672 8.956084 7.745282 8.896075 5.404162 4.405574 3.017351 5.158631 2.469771 4.853368 3.649862 0.000000 5.025791 4.392419 2.490170 5.785558 4.491403 4.997035 6.975610 5.210126 6.586683 4.583029 5.047375 7.613126 6.331574 7.496611 5.220243 4.415000 3.192821 5.255074 3.005621 5.146362 4.149233 1.414893 0.000000 6.748681 5.646776 2.398773 7.565927 6.461713 6.975579 8.892786 7.357918 8.693727 6.268129 7.276393 9.792792 8.561760 9.727351 6.508006 5.599800 4.182393 6.400107 3.662881 6.062208 4.795893 1.412060 2.461676 0.000000 5.789852 4.790909 3.757925 5.626006 4.259627 5.180145 6.695438 4.814758 6.204493 5.054333 4.544281 7.165010 5.785507 6.978949 6.205036 5.622052 4.438173 6.567803 4.397304 6.542225 5.560894 2.435154 1.412896 2.827108 0.000000 7.328256 5.958538 3.700042 7.436841 6.293945 7.099125 8.665472 7.072524 8.396900 6.614050 6.924730 9.436555 8.153216 9.321280 7.316873 6.589077 5.193153 7.510390 4.868544 7.280249 6.055863 2.436737 2.833696 1.411790 2.444058 0.000000 6.910379 5.573613 4.235587 6.520788 5.275032 6.286361 7.613734 5.878722 7.209479 6.075660 5.641559 8.171843 6.825083 7.996581 7.188933 6.604638 5.304620 7.589215 5.171082 7.492646 6.382391 2.819950 2.457730 2.453764 1.414283 1.415077 0.000000 3.992152 2.718730 7.562869 1.092439 2.286638 2.249648 2.292168 3.387354 3.397002 2.724966 4.734991 4.750195 5.779041 5.785643 5.038303 5.989505 5.910588 7.265648 7.125377 8.289200 8.235830 6.889457 6.038750 7.523583 5.868832 7.382249 6.589166 0.000000 3.929500 2.759822 5.666614 2.307550 1.092876 2.277793 3.455285 2.278276 3.369847 2.727114 3.035157 4.643930 4.402627 5.051411 4.932663 5.206792 4.662318 6.419914 5.510126 7.066832 6.677448 4.763904 3.659738 5.459034 3.327195 5.234583 4.248336 2.664501 0.000000 2.483376 3.358680 6.914143 2.286477 2.291855 1.092777 2.808255 2.726114 2.948276 2.193367 3.711032 4.023110 4.614980 4.740094 3.989559 4.719334 5.054159 5.581808 6.117396 6.579233 6.819479 6.574824 5.531406 7.677983 5.806025 7.867865 7.023394 3.143435 3.139445 0.000000 4.856025 4.913731 9.357173 2.212219 3.301491 2.934676 1.106559 3.243463 2.205267 4.173982 4.511960 2.997317 4.942447 4.332923 6.259674 7.275957 7.552400 8.242507 8.706072 9.326191 9.540917 8.789967 7.691825 9.664185 7.558380 9.548593 8.547254 2.869584 4.320938 2.811385 0.000000 5.780074 5.103626 9.523269 2.181175 3.191622 3.562463 1.107726 3.136628 2.182260 4.734751 4.393980 3.029167 4.858764 4.311794 7.097388 8.018994 8.006687 9.150294 9.113760 10.143818 10.133611 8.728686 7.625333 9.381359 7.193723 9.025728 7.957473 2.521179 3.985459 3.884772 1.779084 0.000000 5.605061 5.420043 6.491123 4.345102 2.925430 4.035426 4.617334 2.184249 3.459760 4.925500 1.096168 3.949295 2.184756 3.451551 6.746971 6.626101 6.100232 7.431728 6.451474 7.739520 7.288278 5.576895 4.163006 6.388897 3.637102 6.047301 4.775237 5.171037 2.971371 4.138883 5.390270 5.251510 0.000000 7.098297 7.215035 10.725705 4.340284 4.576620 4.968127 2.936810 3.455548 2.182118 6.440129 3.949536 1.096360 3.452214 2.184486 8.595662 9.291113 9.378913 10.127243 10.265572 10.973010 11.041081 9.971814 8.649595 10.806826 8.214839 10.450109 9.195617 5.197414 5.539207 4.637280 2.998786 3.105861 5.045629 0.000000 7.509768 7.629899 8.845309 5.839633 4.791651 5.759632 5.432135 3.430410 3.917681 6.953156 2.180063 3.449201 1.095806 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2.181073 2.777590 3.357365 4.140968 4.549776 4.873311 5.433497 5.373514 6.355088 6.252023 7.110810 7.068991 4.742799 4.906554 4.437238 6.382651 7.022033 7.117559 8.884561 9.283105 10.003843 1.814473 0.000000 3.154281 2.554296 2.750093 5.171252 4.518510 4.186391 6.622372 5.762334 6.819298 3.001738 6.237819 8.090699 7.613465 8.433129 2.737131 2.179932 1.095065 3.443222 2.185244 3.924982 3.454540 2.803391 2.880949 3.789545 3.899197 4.610074 4.660970 5.125443 3.908588 4.811810 7.068865 7.322311 5.747028 8.948814 8.177747 9.493527 3.799991 2.634016 0.000000 3.647659 5.400653 5.323509 7.358431 7.041856 5.902769 8.413823 7.898142 8.601473 4.910708 8.323765 9.604594 9.370022 9.955898 2.751873 2.179605 3.444336 1.096053 3.909314 2.180748 3.443545 6.234516 6.251812 7.481754 7.524586 8.568066 8.593364 7.602392 7.045789 5.735450 8.308556 9.388441 8.040878 10.272861 9.881894 10.848730 2.404020 3.645520 4.347449 0.000000 5.547338 6.908461 4.568004 8.974146 8.284813 7.497798 10.074987 9.020248 9.979815 6.573657 9.098725 10.908815 10.122929 10.971196 4.721923 3.445333 3.925368 2.179282 3.426475 1.095233 2.170689 5.783347 6.091549 6.963628 7.487737 8.208116 8.443347 9.279983 8.074237 7.382865 10.145656 11.057844 8.546902 11.720397 10.398147 11.822654 4.751554 5.479254 5.020145 2.512076 0.000000 6.141956 6.751790 2.585625 8.924616 7.946003 7.610711 10.143191 8.698753 9.900530 6.711355 8.581574 10.871910 9.697499 10.774796 5.446854 3.933300 3.441328 3.453578 2.167543 2.194127 1.093960 3.881323 4.519980 4.878068 5.888798 6.165878 6.600477 9.177236 7.442218 7.750913 10.482053 11.024582 7.794647 11.821279 9.850381 11.662919 5.950761 5.943110 4.344030 4.362100 2.527353 0.000000 4.321254 4.178400 2.753640 5.431152 4.132275 4.423991 6.551637 4.765506 6.110875 4.079011 4.599565 7.098039 5.852728 6.981246 4.635862 3.820868 2.836925 4.562246 2.767352 4.529755 3.736601 2.184107 1.094547 3.452353 2.184184 3.928160 3.451168 5.829369 3.518909 4.787256 7.161488 7.323835 3.772795 8.123404 6.122949 7.942872 5.587985 4.991244 2.766324 5.491431 5.447042 4.226759 0.000000 7.364778 6.286457 2.581496 8.447200 7.423279 7.825701 9.825593 8.386330 9.702350 6.980782 8.346143 10.832345 9.639834 10.797645 6.918550 5.939469 4.552536 6.637856 3.899572 6.192394 4.892946 2.165299 3.442123 1.094057 3.920875 2.194106 3.455070 8.331870 6.426421 8.532507 10.563384 10.310249 7.464259 11.834568 9.847066 11.780164 7.901404 6.705015 4.263657 7.721066 7.031354 4.856814 4.341008 0.000000 5.763686 4.886339 4.653424 5.110971 3.653729 4.768526 5.995213 3.939564 5.336423 4.958865 3.526770 6.197403 4.724972 5.934577 6.432005 6.002912 4.987653 6.948900 5.091824 7.030351 6.186121 3.428134 2.171562 3.923562 1.096503 3.438848 2.179344 5.501371 2.857283 5.317643 6.889694 6.488782 2.612598 7.261542 4.932270 6.863228 7.445869 6.554949 4.457892 7.821855 7.953913 6.568698 2.507653 5.017276 0.000000 8.307163 6.788774 4.568140 8.251607 7.173977 8.034737 9.468994 7.950384 9.238387 7.540250 7.809276 10.267912 9.001571 10.154391 8.245923 7.546708 6.143572 8.474346 5.801321 8.217283 6.961864 3.428249 3.929177 2.171309 3.438895 1.095488 2.180948 8.112286 6.094898 8.850747 10.387692 9.738567 6.952999 11.263633 9.155006 11.082304 9.324116 7.952776 5.527859 9.537271 9.128901 7.005948 5.023626 2.525849 4.347145 0.000000 7.642382 6.179148 5.330226 6.733760 5.522327 6.722827 7.694589 5.975497 7.237793 6.685089 5.683608 8.112962 6.756139 7.893564 8.041812 7.569229 6.309145 8.596541 6.247973 8.548249 7.460870 3.914941 3.448561 3.445922 2.181340 2.182679 1.094993 6.789599 4.528921 7.480319 8.698795 7.910329 4.884250 9.112310 6.887129 8.766802 9.129704 7.884878 5.601952 9.575836 9.500882 7.676207 4.354878 4.363968 2.512420 2.516300 0.000000 C24H20O3 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 0 336.25499999999977 AuxInfo=1/0/N:27,25,26,14,13,20,18,12,23,24,21,11,17,7,15,16,9,22,19,8,4,5,6,10,2,1,3/E:(2,3)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,24.3,25.1/rA:47OO1OCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s5;s7s8;s1s2s6;s8;s9;s11;s12s13;s1;s15;s16;s16;s3s17;s18;s19s20;s3;s22;s22;s23;s24;s25s26;s4;s5;s6;s7;s7;s11;s12;s13;s14;s15;s15;s17;s18;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2488596 0.1186968 0.0950162 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= 20503 NPrTT= 105738 LenC2= 17143 LenP2D= 52526. 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 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= 295 296 296 296 296 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1150.30369306218 -1150.30712962750 -0.003436565310 -1150.52227608860 -0.215146461106 -1149.92029835745 0.601977731153 -1150.64486467536 -0.724566317913 -1150.68493520261 -0.040070527246 -1150.69239355388 -0.007458351272 -1150.69294155707 -0.000548003189 -1150.69296935232 -0.000027795253 -1150.69280953947 0.000159812852 -1150.69282172478 -0.000012185305 -1150.69281616412 0.000005560657 -1150.69282275533 -0.000006591212 -1150.69282299938 -0.000000244052 -1150.69282300314 -0.000000003757 -1150.69282300326 -0.000000000121 -1150.69282300337 -0.000000000113 -1150.69282300341 -0.000000000031 -1150.69282300 18 1.144913454906e+03 -7.177890514122e+03 2.632922303603e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 939524096 MDV= 939325971 LenX= 939325971 LenY= 939229430 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523312 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= 710000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 5.26D+02 1.03D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 1.47D+02 2.38D+00. 141 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 6.66D-01 5.70D-02. 141 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 2.73D-04 1.14D-03. 104 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 5.20D-08 2.13D-05. 9 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 8.00D-12 3.27D-07. 3 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 3.29D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 680 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.305 17.617 275.978 -2.640 -9.373 207.294 530.475 3.012 510.645 -7.425 -29.935 410.261 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8411.700S Sun Oct 8 13:24:14 2017 -18.80449 -18.80236 -18.75717 -10.02770 -9.97181 -9.96982 -9.95817 -9.92793 -9.92609 -9.92522 -9.92511 -9.91704 -9.91581 -9.91563 -9.91344 -9.91338 -9.91211 -9.91163 -9.91107 -9.91085 -9.91020 -9.90991 -9.90926 -9.90901 -9.90882 -9.90807 -9.90675 -1.00235 -0.98302 -0.92629 -0.83109 -0.79069 -0.77621 -0.77123 -0.71718 -0.70231 -0.69284 -0.68304 -0.68120 -0.66619 -0.64862 -0.63955 -0.59663 -0.57875 -0.55946 -0.55431 -0.54138 -0.53297 -0.52351 -0.51760 -0.49924 -0.48971 -0.47613 -0.45979 -0.44936 -0.44117 -0.43297 -0.42648 -0.41861 -0.41639 -0.40943 -0.40562 -0.39823 -0.39453 -0.38848 -0.38407 -0.38058 -0.37612 -0.36751 -0.36522 -0.35821 -0.35414 -0.34936 -0.33648 -0.33236 -0.32647 -0.32405 -0.32115 -0.31601 -0.31002 -0.30487 -0.29744 -0.29559 -0.28759 -0.27774 -0.26342 -0.25547 -0.23474 -0.23333 -0.22900 -0.22711 -0.22514 -0.20999 -0.19484 -0.06067 -0.05177 -0.04645 -0.04162 -0.03988 -0.02882 -0.02748 0.04857 0.05570 0.06992 0.07868 0.08816 0.08957 0.09166 0.09573 0.10040 0.10239 0.10660 0.11317 0.11659 0.11941 0.12547 0.13013 0.13437 0.13551 0.13642 0.14449 0.14650 0.14954 0.15404 0.15715 0.16721 0.16980 0.17511 0.18679 0.19084 0.19474 0.19709 0.20565 0.20620 0.21002 0.21547 0.22667 0.22876 0.23425 0.23558 0.24546 0.25395 0.25906 0.26138 0.26448 0.27035 0.27544 0.28122 0.28595 0.28874 0.29387 0.29742 0.29883 0.30770 0.31043 0.31197 0.31836 0.32298 0.33194 0.33269 0.33958 0.34697 0.34786 0.35158 0.35328 0.35822 0.36019 0.36435 0.36751 0.36779 0.37229 0.37418 0.38089 0.38420 0.38575 0.39025 0.39269 0.39653 0.40212 0.40534 0.41040 0.41061 0.41539 0.41926 0.42196 0.42763 0.43097 0.43239 0.43660 0.44081 0.44438 0.45848 0.46184 0.46278 0.47803 0.48543 0.48586 0.49326 0.49908 0.50237 0.51495 0.52151 0.52533 0.52880 0.53217 0.53497 0.55410 0.57354 0.59353 0.60944 0.61107 0.61676 0.61916 0.62211 0.62864 0.63475 0.64244 0.64503 0.66263 0.66921 0.67839 0.69481 0.70131 0.70551 0.71903 0.72463 0.74779 0.75537 0.76061 0.77512 0.79840 0.81685 0.84171 0.86063 0.87968 0.88581 0.89681 0.90503 0.91211 0.91632 0.91905 0.93232 0.93929 0.94942 0.95518 0.96688 0.97652 0.98101 0.98885 0.99511 1.00357 1.01799 1.02830 1.05242 1.05639 1.09631 1.10476 1.10604 1.11849 1.12669 1.13588 1.15114 1.15734 1.17091 1.18227 1.19793 1.23480 1.24550 1.24877 1.25433 1.28442 1.30552 1.35925 1.37214 1.37931 1.42486 1.45076 1.46591 1.48125 1.50370 1.71053 1.77233 1.81338 22.27505 22.29774 22.31654 22.41867 22.51774 22.52578 22.52919 22.54291 22.55166 22.56376 22.57954 22.60844 22.62959 22.63676 22.64822 22.65464 22.66235 22.66953 22.69096 22.69780 22.70642 22.76941 22.77657 22.79327 41.52575 41.56197 41.57896 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 O O O C C C 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 -0.261136 -0.271694 -0.313265 -0.218252 -0.387873 -0.334519 -0.555676 0.347104 0.244479 0.281003 -0.425348 -0.407428 -0.232500 -0.230267 -0.498728 0.546593 -0.507598 -0.455443 0.335356 -0.190980 -0.394321 0.345634 -0.351123 -0.385317 -0.192555 -0.191268 -0.261400 0.282924 0.297706 0.282502 0.231511 0.231135 0.235628 0.241199 0.227328 0.226603 0.227534 0.248112 0.307565 0.236923 0.230403 0.260436 0.265262 0.256990 0.216533 0.229503 0.230726 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 26 27 O O O C C C C C C C C C C C C C C C C C C C C C C C C -0.261136 -0.271694 -0.313265 0.064672 -0.090167 -0.052017 -0.093031 0.347104 0.244479 0.281003 -0.189720 -0.166230 -0.005172 -0.003665 -0.023081 0.546593 -0.200033 -0.218520 0.335356 0.039423 -0.133885 0.345634 -0.085860 -0.128328 0.023978 0.038235 -0.030674 0.00000 7.34231977e-01 -3.30485254e-01 3.22432789e-01 3.10305359e+02 1.76169726e+01 2.75977715e+02 -2.63976343e+00 -9.37286251e+00 2.07293637e+02 -7.6126 -4.5801 -0.0006 -0.0003 0.0004 5.7726 14.3768 17.8888 24.4962 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9898 17.7472 24.4053 28.8866 45.3216 53.0409 64.9189 79.0615 112.3509 150.1230 159.9419 192.2334 209.6186 221.2703 234.9768 252.2180 299.9065 310.6475 319.3960 330.8857 375.7275 379.7977 410.5933 424.1143 433.9608 469.6466 481.4497 512.2822 520.6365 548.1669 562.8582 587.2811 589.8637 613.0311 640.9650 658.1399 678.1721 681.7902 691.1255 693.1519 719.9461 725.5864 760.1791 761.4746 778.7615 798.5771 814.8141 823.7897 833.6350 835.9105 838.9937 851.3418 872.2263 892.4113 903.3279 907.5228 924.1311 940.3844 944.5888 967.8913 968.2478 978.0139 984.2610 985.5111 986.2602 987.1358 988.6726 1001.2037 1017.7769 1019.9219 1022.1872 1047.4346 1075.4412 1078.0153 1087.7149 1100.2681 1118.5898 1141.8363 1160.4654 1165.1046 1167.6128 1169.6773 1171.8108 1173.4266 1176.0035 1199.4127 1209.5769 1223.7140 1233.5392 1251.3005 1283.2856 1292.8477 1302.4487 1310.5736 1311.3779 1347.6530 1380.1194 1382.1404 1390.3847 1395.5698 1434.9192 1442.5807 1448.2814 1451.4281 1461.7653 1469.9512 1472.7202 1480.2056 1591.1980 1593.5700 1594.2170 1608.5990 1612.1157 1614.8050 1619.5405 2985.8573 3032.2048 3035.3654 3111.3470 3120.8924 3125.3000 3127.6808 3131.0199 3138.1612 3141.2894 3150.7503 3153.6311 3155.8836 3156.1437 3159.9704 3160.8338 3162.9814 3171.3043 3173.1190 3174.1114 5.3189 6.6016 4.2577 5.4039 4.3701 5.4898 5.0086 5.9104 6.7631 5.1923 4.8497 3.6206 4.4539 4.5594 5.9640 6.0915 5.1225 3.1171 3.3379 4.0028 3.6467 4.0109 2.9356 2.7364 3.0648 3.6754 3.3554 4.5302 4.8129 4.0500 7.6814 6.1894 5.9675 6.5598 5.6415 5.0050 5.0331 6.1557 2.3053 3.1917 2.8032 2.3651 1.6215 1.5959 4.0568 1.9145 5.1550 3.2783 1.9845 2.0454 2.6071 3.9492 1.3982 1.9322 1.4146 1.7349 1.5731 1.5652 2.2541 1.4129 2.3627 1.3488 1.8001 1.5379 3.2141 2.3727 3.0200 1.9339 1.9245 2.0668 2.1501 1.2270 1.3549 1.4735 1.5497 1.7879 2.3977 1.9542 1.2595 1.8198 1.1294 1.1315 1.1355 1.1371 1.3793 2.6227 1.9099 1.6490 1.2561 3.0752 1.6108 2.1403 1.3108 1.6133 1.3338 1.3877 4.0898 5.1325 8.3457 4.0353 2.7062 2.3988 1.3479 1.9709 1.1333 2.2702 2.5630 2.5205 6.6475 6.2536 6.6117 6.7361 6.9477 8.4733 7.2316 1.0612 1.0593 1.1005 1.1062 1.0854 1.0857 1.0896 1.0875 1.0886 1.0946 1.0928 1.0930 1.0925 1.0912 1.0923 1.1002 1.0962 1.0938 1.0979 1.0998 0.0006 0.0012 0.0015 0.0027 0.0053 0.0091 0.0124 0.0218 0.0503 0.0689 0.0731 0.0788 0.1153 0.1315 0.1940 0.2283 0.2715 0.1772 0.2006 0.2582 0.3033 0.3409 0.2916 0.2900 0.3401 0.4776 0.4582 0.7005 0.7687 0.7170 1.4338 1.2577 1.2233 1.4525 1.3656 1.2773 1.3638 1.6859 0.6488 0.9035 0.8561 0.7336 0.5521 0.5452 1.4496 0.7194 2.0165 1.3108 0.8126 0.8421 1.0812 1.6864 0.6267 0.9066 0.6801 0.8418 0.7915 0.8155 1.1850 0.7799 1.3050 0.7601 1.0275 0.8800 1.8420 1.3622 1.7393 1.1422 1.1745 1.2668 1.3237 0.7931 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