Gaussian 09 GINC-KIMIK2107 CBGUSER 000158070 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 346.22839999999974 0 1 AuxInfo=1/0/N:17,27,19,16,18,24,22,20,13,26,14,11,10,12,7,21,25,23,9,8,15,6,1,2,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:46OOOOONCC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s8;s1s7;s12;s2s9;s10;s6;s11;s14s16;s12;s5s15;s14;s3s20;s18s21;s4s22s23;s3s4;s5;s7;s13;s13;s16;s17;s17;s17;s18;s19;s20;s22;s24;s1;s2;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2028.inp" -scrdir="/scratch/" chk=000158070.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000158070 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 17 18 18 19 20 20 21 22 22 23 24 26 26 27 27 27 13 40 15 41 23 26 25 26 21 27 7 8 17 9 13 28 10 12 11 15 11 16 18 14 20 29 30 19 22 21 19 31 32 33 34 24 35 36 23 37 24 25 38 25 39 42 43 44 45 46 1.4138 0.9723 1.3649 0.9725 1.3608 1.4421 1.3602 1.442 1.3617 1.4266 1.4733 1.4157 1.4636 1.5149 1.5316 1.0982 1.4249 1.4305 1.4126 1.4036 1.4832 1.4017 1.4057 1.4266 1.4174 1.0955 1.095 1.3965 1.4067 1.391 1.3946 1.0868 1.0959 1.0943 1.0953 1.3982 1.0867 1.0887 1.3807 1.0862 1.3903 1.3771 1.0865 1.3688 1.0869 1.0961 1.0962 1.0933 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 23 25 21 7 7 8 6 6 6 9 9 13 6 6 10 7 7 11 8 8 11 9 9 10 8 8 14 1 1 1 7 7 29 12 12 19 2 2 9 10 10 19 6 6 6 32 32 33 11 11 24 14 14 16 12 12 23 5 5 15 14 14 25 3 3 20 18 18 21 4 4 22 3 3 3 4 4 42 5 5 5 44 44 45 1 2 3 4 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 26 26 26 27 27 27 27 27 27 40 41 26 26 27 8 17 17 9 13 28 13 28 28 10 12 12 11 15 15 11 16 16 10 18 18 14 20 20 7 29 30 29 30 30 19 22 22 9 21 21 19 31 31 32 33 34 33 34 34 24 35 35 16 36 36 23 37 37 15 24 24 25 38 38 20 25 25 21 39 39 22 23 23 4 42 43 42 43 43 44 45 46 45 46 46 107.6789 108.8171 100.934 100.9317 117.0421 116.3812 116.7773 114.8376 111.066 110.1134 106.9336 111.6237 109.4717 107.453 118.5578 120.7723 120.6695 119.3274 119.9122 120.755 119.0891 118.3979 122.5108 118.4858 117.7308 123.7819 118.8331 123.3732 117.7747 108.2983 108.5206 108.3423 112.7894 111.1835 107.5907 119.5735 120.9117 119.5101 120.6838 119.0229 120.293 121.3719 121.4137 117.2116 110.6259 112.8421 110.0635 107.9933 108.1444 106.993 121.2186 121.3895 117.3892 121.1087 120.5742 118.3069 119.6156 121.5362 118.8467 120.81 119.4731 119.7168 118.6373 121.344 120.016 125.9445 112.4305 121.6246 120.2757 119.3848 120.3394 126.1078 112.4812 121.4083 113.2221 108.691 108.6993 108.694 108.6955 108.755 108.2422 110.8609 110.3509 108.6486 108.6577 110.0162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 40 41 41 26 26 23 23 23 26 26 25 25 25 27 27 21 21 21 8 8 8 17 17 17 7 7 17 17 7 7 7 8 8 8 6 6 13 13 28 28 6 6 6 9 9 9 28 28 28 6 6 12 12 6 6 10 10 7 7 15 15 7 7 11 11 8 8 16 16 8 8 11 11 9 9 10 10 8 8 20 20 8 8 14 14 12 12 22 22 12 12 19 19 2 2 9 9 10 10 31 31 11 11 35 35 12 12 37 37 5 5 15 15 14 14 38 38 3 3 20 20 1 1 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 13 13 13 15 15 23 23 26 26 26 25 25 26 26 26 21 21 27 27 27 7 7 7 7 7 7 8 8 8 8 17 17 17 17 17 17 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 12 12 12 12 11 11 11 11 15 15 15 15 11 11 11 11 16 16 16 16 18 18 18 18 14 14 14 14 20 20 20 20 19 19 19 19 22 22 22 22 21 21 21 21 19 19 19 19 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 7 29 30 9 21 20 25 4 42 43 22 23 3 42 43 15 24 44 45 46 9 13 28 9 13 28 10 12 10 12 32 33 34 32 33 34 11 15 11 15 11 15 1 29 30 1 29 30 1 29 30 11 16 11 16 14 20 14 20 10 18 10 18 2 21 2 21 9 18 9 18 19 31 19 31 24 35 24 35 19 22 19 22 23 37 23 37 16 36 16 36 25 38 25 38 5 24 5 24 14 36 14 36 21 39 21 39 3 25 3 25 18 39 18 39 4 23 4 23 4 22 4 22 -60.3003 62.454 178.9955 176.9242 -3.2482 179.9803 0.1995 -0.2133 -121.0999 120.681 -179.428 -0.0136 0.1446 121.0295 -120.7519 -90.0118 90.088 177.3546 58.2827 -63.8604 -48.3324 75.8347 -167.7178 92.5178 -143.3151 -26.8676 35.5534 -144.6781 -106.0503 73.7182 -67.0371 171.852 52.4157 74.4091 -46.7018 -166.1381 30.3975 -150.4328 -92.9075 86.2622 148.2532 -32.5771 55.6788 -64.4422 174.6014 179.5229 59.4019 -61.5545 -60.4433 179.4357 58.4793 -2.5345 177.9961 177.6967 -1.7727 -177.3438 4.2767 2.4198 -175.9597 -0.045 -179.6235 -179.2076 1.214 -0.1317 -179.9571 179.026 -0.7994 -15.2215 164.3296 164.225 -16.2239 -0.1067 179.2676 -179.5568 -0.1825 -0.8647 178.5264 179.5811 -1.0278 -1.1971 179.5899 177.2735 -1.9396 -179.8699 0.586 1.7345 -177.8095 -0.6534 -179.4716 178.5708 -0.2474 0.9518 -179.6455 -178.2618 1.1409 0.2652 -179.8348 -179.9065 -0.0066 1.3348 -179.8209 -178.0647 0.7796 0.0905 -179.9788 -179.3242 0.6066 179.663 -0.575 -0.7807 178.9813 -179.7394 0.3306 0.3593 -179.5708 179.6462 0.2802 0.2353 -179.1307 -0.1284 179.3173 -179.9199 -0.4743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 276 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 46 46 46 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= 20100 NPrTT= 103909 LenC2= 16711 LenP2D= 52482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.78D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00301 0.00619 0.00781 0.00938 0.01168 0.01313 0.01377 0.01494 0.01560 0.01637 0.01689 0.01737 0.01783 0.01855 0.01948 0.01970 0.02045 0.02072 0.02093 0.02105 0.02109 0.02147 0.02149 0.02168 0.02184 0.02199 0.02234 0.02280 0.02360 0.02378 0.02737 0.02831 0.02990 0.05181 0.05670 0.05795 0.05851 0.06658 0.07262 0.07524 0.07582 0.09779 0.10187 0.10750 0.11435 0.11651 0.11919 0.13805 0.14270 0.14929 0.15513 0.15859 0.15993 0.15997 0.15999 0.16001 0.16005 0.16022 0.16067 0.16109 0.16165 0.16518 0.16543 0.16775 0.19477 0.22106 0.22325 0.22504 0.22977 0.23326 0.23651 0.24069 0.24567 0.24780 0.24880 0.24956 0.24991 0.25088 0.25215 0.26609 0.27851 0.29735 0.30192 0.30527 0.32326 0.33879 0.33892 0.34023 0.34120 0.34164 0.34205 0.34240 0.34283 0.34321 0.34417 0.34430 0.34654 0.34977 0.35189 0.35196 0.35218 0.35263 0.35359 0.36017 0.36699 0.36861 0.37822 0.38437 0.39114 0.39808 0.40809 0.41581 0.41761 0.42201 0.42678 0.43646 0.44264 0.44333 0.44945 0.45146 0.45799 0.46361 0.46869 0.47720 0.48048 0.49446 0.49797 0.50615 0.51335 0.52121 0.52885 0.55834 RFO step: Lambda=-2.12606673D-07. 1 2 3 0.00087644 0.00000164 0.00000000 0.00000073 0.00000007 0.00000007 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 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 2.76097 1.88714 2.65065 1.87870 2.67545 2.80698 2.67456 2.80902 2.66789 2.76661 2.82422 2.72712 2.81649 2.86667 2.93875 2.08617 2.68129 2.72484 2.69980 2.65350 2.80140 2.70979 2.68108 2.74456 2.72693 2.09872 2.08249 2.70683 2.72382 2.68759 2.63035 2.06875 2.09970 2.08212 2.08626 2.67016 2.06684 2.07083 2.60905 2.06279 2.66073 2.60978 2.06574 2.69601 2.06748 2.08508 2.08530 2.07808 2.09126 2.09129 1.82767 1.88887 1.85038 1.84853 2.05250 1.99647 1.98930 2.01430 1.95408 1.89444 1.86856 1.95270 1.92300 1.86706 2.09849 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-0.00038 -0.00023 -0.00042 -0.00012 -0.00016 -0.00001 -0.00004 0.00005 0.00003 -0.00007 -0.00008 -0.00141 -0.00041 -0.00083 0.00018 -0.00010 -0.00006 -0.00031 -0.00027 0.00026 0.00036 0.00005 0.00015 -0.00028 0.00011 -0.00008 0.00031 0.00084 0.00073 -0.00032 -0.00042 0.00025 -0.00017 0.00026 -0.00016 0.00007 0.00042 -0.00026 0.00010 2.76084 1.88702 2.65015 1.87854 2.67525 2.80678 2.67436 2.80879 2.66763 2.76645 2.82421 2.72692 2.81641 2.86684 2.93844 2.08620 2.68136 2.72486 2.69980 2.65349 2.80143 2.70964 2.68104 2.74485 2.72675 2.09878 2.08253 2.70678 2.72367 2.68778 2.63044 2.06876 2.09970 2.08212 2.08630 2.67028 2.06685 2.07083 2.60918 2.06280 2.66068 2.60991 2.06576 2.69584 2.06748 2.08520 2.08534 2.07810 2.09128 2.09136 1.82798 1.88898 1.85046 1.84861 2.05250 1.99658 1.98932 2.01455 1.95395 1.89447 1.86853 1.95277 1.92300 1.86713 2.09849 2.07354 2.11112 2.07289 2.11808 2.09190 2.08501 2.07143 2.12604 2.06065 2.07490 2.14722 2.07768 2.11641 2.08896 1.91554 1.93762 1.86743 1.92196 1.91597 1.90451 2.07345 2.10220 2.10710 2.08843 2.09004 2.10463 2.12054 2.08229 2.08035 1.95686 1.91683 1.91046 1.88531 1.89742 1.89583 2.11628 2.09845 2.06809 2.11085 2.07418 2.09804 2.05515 2.10393 2.12378 1.97381 2.21377 2.09561 2.05429 2.10409 2.12476 2.22475 1.92074 2.13760 2.08297 2.08983 2.11035 2.23181 1.92358 2.12758 1.88135 1.90226 1.90257 1.90212 1.90167 1.97180 1.84116 1.93528 1.93564 1.91737 1.91673 1.91643 -0.72608 1.40273 -2.80403 -3.13946 -0.01197 3.13327 0.00626 -0.00190 -2.06398 2.05982 -3.11219 0.00702 -0.00309 2.05908 -2.06539 -3.12948 0.01166 3.13059 1.05571 -1.07828 -0.82836 1.33577 -2.93752 1.54291 -2.57615 -0.56626 0.52326 -2.61062 -1.83662 1.31269 -1.06850 3.11853 1.03859 1.29459 -0.80156 -2.88150 0.60487 -2.56383 -1.52625 1.58824 2.68216 -0.48654 0.90828 -1.22985 2.95613 3.07311 0.93498 -1.16223 -1.10252 3.04253 0.94532 0.05116 -3.13023 -3.09832 0.00348 -3.11143 0.04866 0.03794 -3.08516 -0.05626 3.11527 3.11202 0.00037 0.02270 -3.10467 3.13689 0.00953 -0.29235 2.81798 2.89033 -0.28253 -0.03769 3.10155 3.06313 -0.08082 -0.00961 3.10261 -3.11969 -0.00747 -0.04625 3.12674 3.07715 -0.03304 -3.12646 0.04217 0.03374 -3.08081 0.01355 -3.11144 3.12365 -0.00134 0.00756 3.13994 -3.10202 0.03036 0.00343 -3.13774 3.13078 -0.01039 0.02910 -3.12932 -3.11014 0.01462 0.00882 3.14108 -3.10390 0.02836 -3.13568 -0.01033 -0.02146 3.10390 -3.13990 0.01113 0.00121 -3.13095 3.13345 0.01661 0.00119 -3.11566 -0.00860 3.11217 -3.13648 -0.01570 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000019 0.004270 0.000876 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.677770e-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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 17 18 18 19 20 20 21 22 22 23 24 26 26 27 27 27 13 40 15 41 23 26 25 26 21 27 7 8 17 9 13 28 10 12 11 15 11 16 18 14 20 29 30 19 22 21 19 31 32 33 34 24 35 36 23 37 24 25 38 25 39 42 43 44 45 46 1.461 0.9986 1.4027 0.9942 1.4158 1.4854 1.4153 1.4865 1.4118 1.464 1.4945 1.4431 1.4904 1.517 1.5551 1.104 1.4189 1.4419 1.4287 1.4042 1.4824 1.434 1.4188 1.4524 1.443 1.1106 1.102 1.4324 1.4414 1.4222 1.3919 1.0947 1.1111 1.1018 1.104 1.413 1.0937 1.0958 1.3807 1.0916 1.408 1.381 1.0931 1.4267 1.0941 1.1034 1.1035 1.0997 1.1066 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 15 23 25 21 7 7 8 6 6 6 9 9 13 6 6 10 7 7 11 8 8 11 9 9 10 8 8 14 1 1 1 7 7 29 12 12 19 2 2 9 10 10 19 6 6 6 32 32 33 11 11 24 14 14 16 12 12 23 5 5 15 14 14 25 3 3 20 18 18 21 4 4 22 3 3 3 4 4 42 5 5 5 44 44 45 1 2 3 4 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 26 26 26 27 27 27 27 27 27 40 41 26 26 27 8 17 17 9 13 28 13 28 28 10 12 12 11 15 15 11 16 16 10 18 18 14 20 20 7 29 30 29 30 30 19 22 22 9 21 21 19 31 31 32 33 34 33 34 34 24 35 35 16 36 36 23 37 37 15 24 24 25 38 38 20 25 25 21 39 39 22 23 23 4 42 43 42 43 43 44 45 46 45 46 46 104.7179 108.2245 106.0192 105.9131 117.5996 114.3896 113.9785 115.411 111.9604 108.5433 107.0608 111.8813 110.1798 106.9749 120.2346 118.8041 120.9599 118.7694 121.3597 119.8525 119.4681 118.6814 121.8096 118.0621 118.8853 123.029 119.042 121.2607 119.6889 109.7452 111.0123 107.0027 110.1198 109.7736 109.1298 118.8046 120.4497 120.7206 119.6574 119.7477 120.5895 121.4969 119.297 119.2059 112.1225 109.8306 109.455 108.0161 108.716 108.6251 121.2529 120.2265 118.4996 120.9398 118.8355 120.2178 117.75 120.533 121.6979 113.0852 126.8435 120.0713 117.7008 120.5441 121.7529 127.467 110.0522 122.4751 119.3441 119.7458 120.9078 127.871 110.2154 121.9006 107.798 108.9845 109.0037 108.9756 108.9511 112.9976 105.4862 110.8757 110.9058 109.862 109.8222 109.8077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 40 40 41 41 26 26 23 23 23 26 26 25 25 25 27 27 21 21 21 8 8 8 17 17 17 7 7 17 17 7 7 7 8 8 8 6 6 13 13 28 28 6 6 6 9 9 9 28 28 28 6 6 12 12 6 6 10 10 7 7 15 15 7 7 11 11 8 8 16 16 8 8 11 11 9 9 10 10 8 8 20 20 8 8 14 14 12 12 22 22 12 12 19 19 2 2 9 9 10 10 31 31 11 11 35 35 12 12 37 37 5 5 15 15 14 14 38 38 3 3 20 1 1 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 13 13 13 15 15 23 23 26 26 26 25 25 26 26 26 21 21 27 27 27 7 7 7 7 7 7 8 8 8 8 17 17 17 17 17 17 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 12 12 12 12 11 11 11 11 15 15 15 15 11 11 11 11 16 16 16 16 18 18 18 18 14 14 14 14 20 20 20 20 19 19 19 19 22 22 22 22 21 21 21 21 19 19 19 19 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 7 29 30 9 21 20 25 4 42 43 22 23 3 42 43 15 24 44 45 46 9 13 28 9 13 28 10 12 10 12 32 33 34 32 33 34 11 15 11 15 11 15 1 29 30 1 29 30 1 29 30 11 16 11 16 14 20 14 20 10 18 10 18 2 21 2 21 9 18 9 18 19 31 19 31 24 35 24 35 19 22 19 22 23 37 23 37 16 36 16 36 25 38 25 38 5 24 5 24 14 36 14 36 21 39 21 39 3 25 3 25 18 39 18 39 4 23 4 23 4 22 4 -41.5036 80.4599 -160.557 -179.9714 -0.8127 179.5621 0.4173 -0.1988 -118.3367 117.9205 -178.3459 0.3493 -0.0895 118.0542 -118.2426 -179.1625 0.8737 179.2193 60.3384 -61.9314 -47.4537 76.54 -168.3057 88.38 -147.6263 -32.472 29.967 -149.5921 -105.2195 75.2214 -61.2929 178.6072 59.4341 74.0765 -46.0234 -165.1966 34.66 -146.9032 -87.4444 90.9924 153.687 -27.8761 51.9859 -70.5088 169.3208 176.0267 53.5321 -66.6384 -63.2243 174.2811 54.1106 2.9382 -179.3457 -177.5123 0.2038 -178.2625 2.799 2.1816 -176.7569 -3.228 178.4877 178.311 0.0267 1.275 -177.8764 179.6952 0.5437 -16.7494 161.4587 165.6085 -16.1834 -2.1709 177.6823 175.4892 -4.6576 -0.5476 177.7574 -178.7417 -0.4367 -2.6635 179.1425 176.292 -1.902 -179.122 2.4383 1.9462 -176.4935 0.7835 -178.2631 178.9725 -0.0741 0.4302 179.9031 -177.7289 1.744 0.2774 -179.756 179.4281 -0.6053 1.673 -179.2935 -178.1804 0.8531 0.4904 179.9499 -177.8432 1.6163 -179.6454 -0.5978 -1.225 177.8227 -179.9511 0.5958 0.0873 -179.3657 179.5192 0.9615 0.0531 -178.5046 -0.4967 178.29 -179.6921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 346.22839999999974 AuxInfo=1/0/N:17,27,19,16,18,24,22,20,13,26,14,11,10,12,7,21,25,23,9,8,15,6,1,2,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:46OOOOONCC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s8;s1s7;s12;s2s9;s10;s6;s11;s14s16;s12;s5s15;s14;s3s20;s18s21;s4s22s23;s3s4;s5;s7;s13;s13;s16;s17;s17;s17;s18;s19;s20;s22;s24;s1;s2;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.428006 0.000000 5.844742 9.366939 0.000000 7.347835 10.535502 2.408153 0.000000 6.820971 2.750787 11.263920 12.004723 0.000000 2.789668 4.211590 5.264399 6.420545 6.055612 0.000000 2.388307 2.858957 6.534060 7.701296 4.920538 1.473303 0.000000 3.607476 5.082804 4.944350 5.582010 6.455383 1.415675 2.455259 0.000000 3.739673 2.405882 7.598895 8.429403 3.673132 2.463763 1.514923 2.868627 0.000000 4.447362 4.894021 6.179822 6.428768 5.671634 2.441925 2.862028 1.424876 2.488729 0.000000 4.577203 3.696880 7.447604 7.881936 4.189313 2.823777 2.527168 2.507018 1.412560 1.483217 0.000000 4.194644 6.459859 3.706851 4.151483 7.872864 2.474433 3.708443 1.430531 4.288584 2.481155 3.827582 0.000000 1.413760 3.436387 6.553452 7.725418 5.564477 2.463367 1.531557 3.113800 2.520055 3.535270 3.376554 4.071752 0.000000 5.405183 7.461077 4.118120 3.685714 8.514689 3.762956 4.862170 2.459652 5.138387 2.845900 4.328804 1.426575 5.141748 0.000000 4.544891 1.364894 8.932815 9.830779 2.393661 3.716444 2.527013 4.266989 1.403602 3.788370 2.448097 5.689600 3.317487 6.521681 0.000000 5.569215 6.157587 6.385989 6.097631 6.559950 3.714068 4.234463 2.427915 3.772657 1.401697 2.529715 2.821461 4.705005 2.430473 4.961831 0.000000 3.811606 4.702944 5.372370 6.711300 6.529944 1.463642 2.501176 2.426335 3.322019 3.406277 3.702028 3.160743 3.723175 4.434723 4.344612 4.587379 0.000000 5.882293 4.149590 8.703667 8.917331 3.656870 4.198136 3.803621 3.803130 2.412274 2.548405 1.405662 5.018374 4.591919 5.256798 2.784778 3.036362 4.912977 0.000000 5.976010 7.313398 5.512638 4.857845 7.925370 4.221085 5.052514 2.806053 4.914791 2.438194 3.809914 2.439590 5.388439 1.396452 6.200750 1.394557 4.996607 4.425282 0.000000 4.122976 7.096604 2.442065 3.569936 8.848911 2.936069 4.248943 2.507221 5.189272 3.797811 5.012407 1.417389 4.468451 2.434873 6.547561 4.236747 3.317800 6.291465 3.714610 0.000000 5.853868 2.374893 9.985889 10.656945 1.361725 4.840213 3.808533 5.126925 2.423787 4.309932 2.827682 6.535338 4.548703 7.153336 1.391021 5.225383 5.412947 2.418254 6.579548 7.556402 0.000000 6.330269 8.802709 3.565012 2.440131 9.920858 4.937837 6.117537 3.756700 6.515649 4.252227 5.735166 2.464944 6.279808 1.406749 7.907323 3.707099 5.469792 6.632052 2.421635 2.810449 8.559624 0.000000 5.264054 8.469176 1.360752 2.268868 10.174195 4.314810 5.616013 3.750794 6.522252 4.897712 6.227323 2.418579 5.717188 2.765423 7.896367 5.031210 4.592956 7.436587 4.161465 1.380699 8.863092 2.394713 0.000000 6.419985 3.644918 9.882757 10.246610 2.377026 5.030137 4.303118 4.938675 2.788229 3.824912 2.442970 6.252673 5.070573 6.611222 2.405261 4.426703 5.646880 1.398177 5.818119 7.445052 1.390312 7.999121 8.660581 0.000000 6.243225 9.216948 2.268638 1.360219 10.645273 5.128450 6.402150 4.229408 7.078963 5.077100 6.524610 2.799704 6.495865 2.394192 8.481527 4.824099 5.504547 7.579673 3.669030 2.400409 9.297145 1.377080 1.368818 8.898224 0.000000 7.100772 10.592667 1.442143 1.442031 12.334737 6.450365 7.737387 5.901255 8.681457 6.979175 8.354204 4.527929 7.722835 4.499644 10.054039 6.914547 6.603566 9.519069 5.820376 3.520911 11.020287 3.517354 2.162377 10.779081 2.161849 0.000000 7.202712 3.374922 12.012808 12.721164 1.426592 6.901396 5.635353 7.258144 4.477049 6.441134 4.998666 8.643503 5.930166 9.238905 3.233576 7.246784 7.568063 4.457125 8.605916 9.620004 2.378207 10.628448 10.925858 3.216193 11.372751 13.067406 0.000000 2.612283 2.513124 6.984994 8.391931 4.936963 2.078258 1.098191 3.344104 2.147128 3.848693 3.372971 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5.573270 1.093723 4.036166 6.540863 3.417287 6.439468 7.542551 2.160456 7.502936 9.688300 5.006385 5.543669 4.923937 5.802877 2.110843 5.079717 6.038401 6.473248 0.000000 6.939653 8.350656 6.217475 5.162465 8.776706 5.382028 6.157956 3.938927 5.929480 3.457931 4.707630 3.473142 6.379095 2.183275 7.147253 2.161864 6.165368 5.064324 1.095834 4.680936 7.378736 2.711651 4.877020 6.461223 4.081086 6.381659 9.393705 7.188150 5.579371 7.276556 2.477677 6.300347 5.917208 7.197550 4.493627 0.000000 3.538281 6.637470 2.822268 4.493392 8.620431 2.549508 3.855441 2.761754 5.017718 4.173011 5.147416 2.207800 4.141459 3.496529 6.282014 4.940725 2.791868 6.505373 4.684728 1.091580 7.438895 3.988799 2.163682 7.536509 3.456134 4.212339 9.882239 4.220146 4.319107 5.177629 6.018590 3.825009 2.335404 3.098011 6.915844 5.638376 0.000000 7.310354 9.733813 4.493850 2.831381 10.658456 5.967167 7.110144 4.699245 7.365002 4.961519 6.422334 3.504343 7.242731 2.207720 8.724289 4.131316 6.541406 7.127134 2.744217 3.990891 9.248122 1.093143 3.453584 8.537567 2.165910 4.219568 11.459570 8.018498 6.586347 8.280587 4.817018 6.965256 5.939573 7.449925 6.740033 2.499991 5.081615 0.000000 7.597376 4.621861 10.906836 11.147979 2.823022 6.167174 5.452727 5.922540 3.936337 4.721953 3.453108 7.179885 6.178133 7.404532 3.450064 5.090733 6.669722 2.174287 6.451706 8.424839 2.182192 8.793143 9.587389 1.094066 9.752193 11.832351 2.657263 5.945137 5.968533 6.159430 4.525039 5.985535 7.403742 7.314345 2.477857 6.960561 8.555725 9.175927 0.000000 0.998631 5.010181 5.012835 6.540801 7.257890 2.217896 2.444573 3.006995 3.874940 4.057218 4.494596 3.415707 1.968062 4.710012 4.931267 5.148403 3.230052 5.893144 5.420177 3.190292 6.237722 5.596570 4.348825 6.644905 5.420409 6.347084 8.615413 2.751449 2.477998 2.848241 6.033264 4.167753 3.655819 3.190390 6.577184 6.443032 2.541851 6.604309 7.724266 0.000000 5.570735 0.994167 10.428529 11.599060 2.111262 5.198780 3.871869 6.018572 3.238126 5.712123 4.407847 7.433749 4.498051 8.416426 1.956542 6.941503 5.495959 4.621050 8.167332 8.077318 2.436682 9.810014 9.455464 3.838893 10.234118 11.734444 3.507847 3.480938 5.108142 3.948156 7.057349 5.102942 6.584697 5.408620 5.692409 9.096480 7.620679 10.600179 4.556017 5.989796 0.000000 7.466120 11.306109 2.119001 2.119826 13.119385 7.169753 8.431865 6.714478 9.445686 7.801534 9.165865 5.362019 8.280800 5.350069 10.810900 7.754439 7.446231 10.348257 6.679316 4.335038 11.826556 4.329683 3.046903 11.619163 3.043800 1.103379 14.271612 8.942287 8.053636 9.297952 8.740672 8.347264 6.655211 7.787808 10.385668 6.983069 4.794882 4.797074 12.520576 6.653710 12.294855 0.000000 8.042971 11.364344 2.119332 2.119598 13.088086 7.148282 8.560681 6.712074 9.488344 7.815902 9.163939 5.363112 8.741403 5.363751 10.832451 7.789605 7.085859 10.289603 6.712632 4.336026 11.798134 4.344130 3.044193 11.553810 3.044997 1.103493 14.205109 9.001388 8.608605 9.806115 8.791335 7.861991 6.122774 7.469744 10.288748 7.029808 4.807354 4.821251 12.423134 7.115000 12.332203 1.840254 0.000000 8.894316 4.523914 13.354323 14.089245 2.052409 8.116586 6.955087 8.473311 5.718950 7.627937 6.148662 9.895710 7.581589 10.496680 4.415813 8.412915 8.404282 5.411836 9.793787 10.872818 3.340100 11.935121 12.193267 4.010004 12.676294 14.509062 1.099671 6.895381 7.798728 7.069429 8.047461 7.703285 9.381123 8.600842 6.101027 10.464393 10.664950 12.493616 3.752151 9.282661 3.713957 15.150155 15.091396 0.000000 8.425706 4.652698 12.688327 13.170590 2.126664 7.614876 6.519702 7.692607 5.132848 6.645098 5.223456 9.058317 7.005830 9.465576 4.075894 7.211408 8.140869 4.270598 8.601795 10.181258 2.768828 10.888242 11.438095 2.916595 11.758320 13.734242 1.106646 6.747314 6.971928 6.593488 6.694424 7.505833 9.051431 8.527469 4.804795 9.164169 10.130359 11.342292 2.451506 8.797820 4.123707 14.346300 14.378110 1.805788 0.000000 8.765284 4.668557 12.544558 13.084238 2.127053 7.471300 6.557000 7.621933 5.156473 6.662442 5.247338 8.984759 7.408329 9.445735 4.091902 7.303221 7.673019 4.286980 8.658703 10.061961 2.780648 10.858104 11.321690 2.928039 11.680785 13.609109 1.106665 6.657825 7.510085 7.148889 6.877450 6.850769 8.534765 8.059216 4.805759 9.261985 9.984451 11.345185 2.447338 8.979757 4.130956 14.328940 14.132420 1.805363 1.810905 0.000000 0.4931843 0.0954737 0.0848624 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= 292 292 292 292 292 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20100 NPrTT= 103909 LenC2= 16587 LenP2D= 51929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 2.07D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 291 292 292 292 292 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1240.50062017409 -1240.62946068977 -0.128840515689 -1240.79125435080 -0.161793661023 -1240.81203689321 -0.020782542410 -1240.85979634298 -0.047759449776 -1240.86296168331 -0.003165340324 -1240.86311302651 -0.000151343205 -1240.86317804266 -0.000065016144 -1240.86318550939 -0.000007466733 -1240.86326286681 -0.000077357422 -1240.86326244039 0.000000426426 -1240.86326326637 -0.000000825979 -1240.86326345491 -0.000000188540 -1240.86326348275 -0.000000027842 -1240.86326348498 -0.000000002231 -1240.86326348507 -0.000000000090 -1240.86326348510 -0.000000000032 -1240.86326348511 -0.000000000008 -1240.86326349 18 1.236999478340e+03 -7.803244172711e+03 2.872487904249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1147296697. IVT= 307546 IEndB= 307546 NGot= 2818572288 MDV= 1686027252 LenX= 1686027252 LenY= 1685931947 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.73354472e-01 -8.10893797e-01 1.04800164e-02 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 8 8 8 8 8 7 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 -0.003938083 0.035278572 -0.014132551 -0.010959175 0.029779993 -0.003653020 -0.012241495 0.016627269 0.002255801 -0.021145539 -0.003365299 -0.002158000 0.030643031 0.018195185 0.030018100 -0.014214000 0.010415582 -0.006118146 0.008511420 -0.012349209 0.006203802 0.010369378 -0.010972255 -0.004272517 -0.001353211 0.011453888 0.001734661 0.006883776 0.019302176 0.002040629 -0.007817873 0.002330968 0.000543955 0.005191653 0.005140347 0.002003119 0.005294857 -0.007885274 -0.002455663 -0.002883336 -0.003289023 0.000969780 -0.014008435 -0.010059599 0.001509332 -0.012329183 -0.018021687 -0.005796982 0.003913969 0.007771838 0.005035545 0.000518244 -0.012872438 0.000098650 0.023917581 -0.018960200 -0.003295401 -0.002156999 0.015592906 0.004118779 -0.017454262 -0.025723436 -0.004860610 -0.018806889 -0.002913741 -0.002355129 0.064829294 0.019596383 0.008901301 -0.007143910 -0.011861934 -0.000735085 0.028651809 -0.057287060 -0.009662645 -0.070399133 0.027504688 0.000922534 0.011521800 -0.000665168 -0.015508492 0.001553100 0.004282337 -0.000055444 0.001238643 -0.013995960 -0.002310377 0.004440227 0.003375632 0.001054301 0.006158999 -0.002662500 -0.000545016 0.005116460 -0.005119390 0.008728877 -0.005476684 -0.003281583 -0.002187860 0.001852790 0.006221136 0.000383083 -0.004303365 -0.004349410 0.000389773 -0.004161787 -0.003245452 -0.000867224 0.003982222 0.004006386 0.001136021 -0.000329232 -0.004820455 -0.001149968 0.005609839 -0.002215633 0.000994421 -0.014349143 -0.004426277 0.009940963 0.018577532 0.001984203 0.005244464 -0.001819827 0.002236603 -0.006246880 -0.002638110 -0.000382434 0.006405276 0.004604135 0.000814776 0.003326480 -0.002865657 0.004924439 -0.008965900 -0.000585433 -0.006109890 -0.006626736 0.070399133 0.014165240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1240.90617080096 -1240.90617836381 -0.000007562855 -1240.90617806757 0.000000296239 -1240.90617847141 -0.000000403837 -1240.90617847857 -0.000000007163 -1240.90617848649 -0.000000007918 -1240.90617848682 -0.000000000333 -1240.90617848682 0.000000000002 -1240.90617848681 0.000000000011 -1240.90617849 9 1.235044082851e+03 -7.731062510750e+03 2.837846574143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1147296697. IVT= 307546 IEndB= 307546 NGot= 2818572288 MDV= 1686027252 LenX= 1686027252 LenY= 1685931947 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13236 0.85946 0.94763 0.90594 1.05645 1.15600 1.22301 0.28801 0.42954 0.43520 1.13229 0.85946 0.94633 0.90027 1.07451 1.07591 1.30797 0.27020 0.34463 0.52232 1.13241 0.85925 0.95376 0.90921 0.94377 1.14705 1.31638 0.16036 0.37493 0.46498 1.13241 0.85925 0.95378 0.90852 1.02560 1.07231 1.30913 0.26203 0.28237 0.45626 1.13228 0.85946 0.93663 0.90376 0.96732 1.14947 1.32288 0.18257 0.37402 0.49284 1.15929 0.83089 0.80937 0.83999 1.04643 1.03951 0.94631 0.25224 0.22499 0.13805 1.17433 0.81392 0.72382 0.67801 0.80064 0.91634 0.88986 0.12456 0.14918 0.09307 1.17433 0.81365 0.74988 0.43302 0.91976 0.83058 0.82419 0.01776 -0.04083 0.18624 1.17428 0.81374 0.74471 0.43694 0.90097 0.91284 0.80499 -0.08107 -0.18455 0.23789 1.17429 0.81375 0.74515 0.47987 0.90469 0.90129 0.81454 -0.13662 -0.14121 0.16147 1.17431 0.81373 0.74612 0.47601 0.90878 0.91471 0.79175 -0.10669 -0.25097 0.22675 1.17431 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0.90597 0.80336 0.09543 0.07593 0.27869 1.17438 0.81387 0.77032 0.33819 0.75180 0.95328 0.85818 -0.01842 -0.00243 0.19199 1.17462 0.81398 0.77788 0.61914 0.80976 0.67860 1.00443 0.05928 0.06320 0.20236 1.17436 0.81431 0.74913 0.68603 0.81195 0.84904 0.97078 0.13542 0.14318 0.18737 0.51189 0.21306 0.51418 0.28386 0.51569 0.24680 0.51814 0.25865 0.51066 0.25900 0.51343 0.23362 0.51328 0.25315 0.51763 0.25505 0.51661 0.24311 0.51015 0.20714 0.51108 0.22458 0.51486 0.24514 0.47809 0.16999 0.47099 0.14333 0.51416 0.24517 0.51433 0.24699 0.51266 0.24286 0.51128 0.26065 0.51142 0.26159 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 O O O O O N 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 -0.433596 -0.433902 -0.262101 -0.261659 -0.321216 -0.287087 -0.363715 0.091420 0.239271 0.282776 0.305505 0.284139 -0.346116 0.460535 -0.071845 -0.430642 -0.667731 -0.426257 -0.528951 -0.511734 0.192735 -0.574331 0.161650 -0.366871 0.168838 -0.203253 -0.521578 0.275052 0.201952 0.237512 0.223207 0.230337 0.252951 0.233568 0.227326 0.240290 0.282707 0.264341 0.240000 0.351914 0.385677 0.240668 0.238676 0.244479 0.228067 0.226991 0.00000 1.21535370e+00 -1.47439530e+00 8.89657080e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0891 -3.7475 2.2613 5.3572 -103.0094 -161.2498 -161.4952 -11.7425 -2.7663 10.8785 38.9087 -19.3317 -19.5771 -11.7425 -2.7663 10.8785 148.7030 -115.3040 46.8924 19.3731 -18.6463 24.8270 -8.3945 -16.7892 28.3985 -3.8562 -9291.0695 -2424.0260 -698.4209 -690.8778 81.9228 -1.5576 108.2321 198.9671 -22.0670 -2430.5377 -2248.0152 -563.1213 -15.4839 97.4057 -2.7167 0 -1240.9061785 3.49E-9 4.05E-5 28.9276799,-14.3726101,-14.5550699,-8.730229,-2.0566854,8.0878884 C01 [X(C21H19N1O5)] 1.2153537 -1.4743953 0.8896571 @ 0.000040019 -0.000027331 0.000001000 -0.000002694 -0.000135909 0.000042468 -0.000005931 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-0.000012825 0.000012312 0.000000024 -0.000014306 -0.000005198 -0.000017522 0.000010994 0.000015752 0.000005535 0.000002502 -0.000006501 -0.000008849 -0.000005925 -0.000007153 0.000015633 0.000005907 0.000008705 -0.000005904 0.000003881 0.000008450 -0.000009821 0.000001344 -0.000021037 0.000009489 0.000014740 -0.000018680 -0.000002254 0.000003371 0.000005233 -0.000001163 0.000001831 -0.000012420 0.000000659 -0.000002399 -0.000051756 0.000004367 -0.000027008 -0.000025926 0.000007112 -0.000009906 -0.000029318 0.000009810 0.000000382 0.000012351 0.000001225 0.000000674 0.000015938 -0.000016148 -0.000008120 -0.000006747 -0.000022263 0.000012147 346.22839999999974 AuxInfo=1/0/N:17,27,19,16,18,24,22,20,13,26,14,11,10,12,7,21,25,23,9,8,15,6,1,2,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:46OOOOONCC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s8;s1s7;s12;s2s9;s10;s6;s11;s14s16;s12;s5s15;s14;s3s20;s18s21;s4s22s23;s3s4;s5;s7;s13;s13;s16;s17;s17;s17;s18;s19;s20;s22;s24;s1;s2;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000158070 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C21H19NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.22839999999974 0 1 AuxInfo=1/0/N:17,27,19,16,18,24,22,20,13,26,14,11,10,12,7,21,25,23,9,8,15,6,1,2,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:46OOOOONCC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s8;s1s7;s12;s2s9;s10;s6;s11;s14s16;s12;s5s15;s14;s3s20;s18s21;s4s22s23;s3s4;s5;s7;s13;s13;s16;s17;s17;s17;s18;s19;s20;s22;s24;s1;s2;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7305.inp" -scrdir="/scratch/" chk=000158070-Freq.chk nprocshared=8 mem=21GB #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 000158070 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000179 0.000049 0.029483 0.006562 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.420932e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2417.2656489709 308 724 308 96 96 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 46 46 46 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 0 346.22839999999974 AuxInfo=1/0/N:17,27,19,16,18,24,22,20,13,26,14,11,10,12,7,21,25,23,9,8,15,6,1,2,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:46OOOOONCC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s8;s1s7;s12;s2s9;s10;s6;s11;s14s16;s12;s5s15;s14;s3s20;s18s21;s4s22s23;s3s4;s5;s7;s13;s13;s16;s17;s17;s17;s18;s19;s20;s22;s24;s1;s2;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.634187 0.000000 5.934260 9.445142 0.000000 7.394483 10.643528 2.401198 0.000000 6.920346 2.672978 11.318856 12.116905 0.000000 2.805229 4.233755 5.279767 6.456445 6.072725 0.000000 2.467434 2.888823 6.618114 7.794660 4.907872 1.494514 0.000000 3.601279 5.107119 5.014363 5.659728 6.472054 1.443129 2.469297 0.000000 3.816828 2.426584 7.673345 8.527300 3.677667 2.496088 1.516976 2.875706 0.000000 4.399516 4.922277 6.254024 6.526388 5.722296 2.481525 2.857200 1.418878 2.496272 0.000000 4.593738 3.732880 7.519555 7.975421 4.243440 2.875890 2.535443 2.506055 1.428672 1.482436 0.000000 4.196839 6.503394 3.775417 4.218254 7.905877 2.483340 3.742433 1.441925 4.313659 2.489448 3.838634 0.000000 1.461040 3.575070 6.700359 7.855794 5.603128 2.475929 1.555119 3.111493 2.545192 3.477222 3.352778 4.110442 0.000000 5.401483 7.538052 4.205579 3.775483 8.593047 3.807877 4.919208 2.494341 5.191143 2.877774 4.358724 1.452356 5.185512 0.000000 4.692490 1.402664 9.002813 9.923856 2.364397 3.744414 2.547538 4.269307 1.404171 3.789457 2.451519 5.709684 3.402015 6.567347 0.000000 5.513511 6.219270 6.487242 6.220452 6.653544 3.782093 4.260407 2.454064 3.810605 1.433958 2.548493 2.848954 4.659185 2.457511 4.989602 0.000000 3.901951 4.605584 5.388231 6.751311 6.433433 1.490421 2.503073 2.479898 3.292590 3.464906 3.727712 3.202359 3.761996 4.510049 4.276110 4.689897 0.000000 5.921348 4.215719 8.765408 8.996617 3.776436 4.263258 3.834444 3.801554 2.451995 2.550158 1.418769 5.017946 4.589641 5.261773 2.813077 3.030743 4.943529 0.000000 5.939419 7.381733 5.636245 5.001678 8.009673 4.286201 5.095269 2.843109 4.957090 2.465619 3.825625 2.483106 5.382743 1.432394 6.232182 1.391925 5.100842 4.407377 0.000000 4.133289 7.104895 2.507741 3.643396 8.842755 2.886895 4.258767 2.514162 5.193466 3.811735 5.019887 1.443030 4.523281 2.503543 6.546335 4.290702 3.286532 6.294926 3.801459 0.000000 6.003825 2.443318 10.066167 10.757143 1.411784 4.899210 3.854542 5.140211 2.454972 4.320681 2.839121 6.560209 4.632167 7.194141 1.422211 5.247430 5.380604 2.434935 6.599044 7.569145 0.000000 6.352886 8.911330 3.638735 2.512009 10.032857 4.994634 6.204153 3.817884 6.600672 4.319134 5.799967 2.511716 6.367885 1.441382 7.986646 3.773389 5.550432 6.671285 2.497753 2.897858 8.634697 0.000000 5.270742 8.483401 1.415787 2.331086 10.174096 4.265761 5.628613 3.749170 6.528439 4.906477 6.231236 2.417403 5.780364 2.805818 7.897499 5.074562 4.554724 7.431259 4.236980 1.380651 8.873762 2.454591 0.000000 6.527583 3.729456 9.962453 10.342631 2.521800 5.110010 4.358797 4.956136 2.842330 3.842731 2.467709 6.273292 5.122643 6.637649 2.451922 4.438852 5.662026 1.412989 5.819110 7.463820 1.407997 8.058619 8.671790 0.000000 6.270243 9.288703 2.329153 1.415317 10.707288 5.138915 6.461913 4.260856 7.130795 5.113624 6.560205 2.819559 6.586633 2.415682 8.528748 4.872684 5.531845 7.594855 3.734330 2.461057 9.344042 1.381036 1.426667 8.933555 0.000000 7.233584 10.755696 1.485389 1.486467 12.491365 6.547395 7.899047 6.056583 8.844407 7.148165 8.518055 4.680681 7.936835 4.674650 10.211025 7.111252 6.695810 9.671381 6.038810 3.670600 11.188554 3.671514 2.317652 10.947532 2.316540 0.000000 8.287386 4.135782 12.511283 13.137191 1.464028 7.337014 6.252075 7.568894 4.909033 6.644839 5.177817 8.971298 6.921467 9.499965 3.714824 7.365361 7.683568 4.349779 8.748281 10.014139 2.460009 10.934120 11.307813 2.939349 11.723191 13.617823 0.000000 2.705430 2.507642 7.040278 8.462592 4.904816 2.102471 1.103953 3.374450 2.162254 3.873897 3.413602 4.558002 2.153960 5.836965 2.687773 5.299328 2.533680 4.587301 6.111865 4.835086 4.092974 7.063856 6.203454 4.868171 7.182467 8.408423 6.328992 0.000000 2.128779 4.241886 6.640678 7.478681 5.855175 2.815838 2.200002 2.903315 2.754366 3.013220 3.096887 3.798048 1.110595 4.623424 3.752976 3.957872 4.268510 4.259746 4.661132 4.440433 4.759650 5.810666 5.599817 4.972098 6.193649 7.737636 7.044235 3.081979 0.000000 2.071398 3.137776 7.744396 8.937022 5.195739 3.427312 2.189146 4.130832 2.848821 4.300837 3.856365 5.198622 1.102008 6.232673 3.254984 5.469186 4.568392 4.896644 6.315137 5.614597 4.447117 7.435385 6.866948 5.148715 7.677782 8.994791 6.523111 2.443370 1.802775 0.000000 6.281423 6.451076 7.554336 7.142225 6.453418 4.665039 4.902446 3.444078 4.156436 2.188838 2.769341 3.943235 5.266119 3.443608 5.126126 1.094735 5.561978 2.722365 2.150108 5.384296 5.094205 4.646027 6.139939 4.066867 5.840146 8.115741 6.969945 5.933385 4.504090 5.929946 0.000000 4.716246 4.321777 6.301668 7.464812 5.813611 2.168687 2.811623 2.900649 3.094464 3.484411 3.455122 3.809311 4.288565 4.932633 3.880162 4.690360 1.111111 4.449574 5.278118 4.162718 4.801511 6.060243 5.391159 5.045235 6.214038 7.531412 6.976521 2.803815 4.755484 4.972788 5.418910 0.000000 4.493763 5.698621 4.575192 5.916983 7.425665 2.132958 3.446361 2.657957 4.216263 3.794907 4.386484 2.872346 4.540197 4.107227 5.290380 4.788566 1.101808 5.572211 4.909376 2.708877 6.317038 4.939784 3.804210 6.439323 4.781724 5.827888 8.619494 3.585578 4.909665 5.451412 5.746775 1.790480 0.000000 3.781336 4.534778 5.705737 7.365931 6.661808 2.129845 2.753397 3.397636 3.775575 4.414643 4.516448 4.067664 3.885245 5.453327 4.546516 5.702129 1.104000 5.737167 6.121741 3.867731 5.774621 6.417250 5.093397 6.285100 6.233694 7.107563 7.993735 2.349838 4.621346 4.547789 6.562906 1.800169 1.791583 0.000000 6.682248 5.308870 8.925061 8.866665 4.671764 4.911834 4.717128 4.164887 3.448672 2.793327 2.184374 5.166501 5.406768 5.109214 3.906266 2.731227 5.573270 1.093723 4.036167 6.540863 3.417287 6.439468 7.542551 2.160455 7.502936 9.688301 5.006385 5.543669 4.923937 5.802877 2.110843 5.079717 6.038401 6.473248 0.000000 6.939653 8.350657 6.217476 5.162466 8.776705 5.382029 6.157956 3.938927 5.929480 3.457930 4.707630 3.473142 6.379096 2.183276 7.147254 2.161864 6.165369 5.064324 1.095834 4.680936 7.378736 2.711651 4.877021 6.461223 4.081087 6.381659 9.393705 7.188151 5.579371 7.276556 2.477677 6.300348 5.917209 7.197550 4.493627 0.000000 3.538280 6.637470 2.822269 4.493393 8.620430 2.549507 3.855440 2.761753 5.017718 4.173011 5.147416 2.207800 4.141458 3.496529 6.282015 4.940725 2.791868 6.505372 4.684728 1.091581 7.438895 3.988800 2.163682 7.536508 3.456135 4.212339 9.882238 4.220145 4.319106 5.177629 6.018590 3.825009 2.335405 3.098011 6.915844 5.638377 0.000000 7.310354 9.733814 4.493850 2.831382 10.658456 5.967167 7.110144 4.699246 7.365002 4.961519 6.422334 3.504343 7.242731 2.207720 8.724290 4.131317 6.541406 7.127134 2.744217 3.990891 9.248122 1.093143 3.453584 8.537567 2.165910 4.219568 11.459570 8.018498 6.586348 8.280588 4.817019 6.965257 5.939574 7.449925 6.740033 2.499992 5.081615 0.000000 7.597376 4.621862 10.906837 11.147979 2.823022 6.167174 5.452727 5.922540 3.936337 4.721953 3.453108 7.179885 6.178133 7.404532 3.450064 5.090732 6.669722 2.174287 6.451706 8.424839 2.182192 8.793142 9.587389 1.094066 9.752193 11.832351 2.657263 5.945137 5.968532 6.159430 4.525038 5.985535 7.403742 7.314346 2.477856 6.960560 8.555725 9.175927 0.000000 0.998631 5.010181 5.012836 6.540801 7.257890 2.217895 2.444573 3.006995 3.874941 4.057219 4.494596 3.415707 1.968062 4.710012 4.931267 5.148403 3.230051 5.893144 5.420177 3.190293 6.237723 5.596570 4.348826 6.644904 5.420410 6.347085 8.615413 2.751449 2.477998 2.848241 6.033264 4.167753 3.655819 3.190390 6.577185 6.443033 2.541851 6.604310 7.724267 0.000000 5.570735 0.994166 10.428530 11.599061 2.111261 5.198780 3.871869 6.018572 3.238126 5.712124 4.407847 7.433749 4.498051 8.416425 1.956542 6.941503 5.495958 4.621050 8.167332 8.077318 2.436682 9.810013 9.455464 3.838893 10.234118 11.734444 3.507847 3.480938 5.108141 3.948155 7.057349 5.102942 6.584697 5.408619 5.692409 9.096480 7.620678 10.600179 4.556017 5.989795 0.000000 7.466120 11.306109 2.119001 2.119826 13.119384 7.169752 8.431865 6.714478 9.445686 7.801534 9.165865 5.362019 8.280800 5.350069 10.810901 7.754439 7.446231 10.348257 6.679316 4.335038 11.826557 4.329683 3.046903 11.619163 3.043800 1.103379 14.271612 8.942287 8.053636 9.297953 8.740672 8.347265 6.655211 7.787807 10.385668 6.983069 4.794882 4.797074 12.520577 6.653711 12.294855 0.000000 8.042971 11.364344 2.119332 2.119599 13.088086 7.148282 8.560681 6.712074 9.488344 7.815902 9.163940 5.363112 8.741403 5.363752 10.832452 7.789605 7.085859 10.289603 6.712632 4.336026 11.798135 4.344131 3.044193 11.553810 3.044997 1.103493 14.205110 9.001388 8.608605 9.806115 8.791335 7.861992 6.122775 7.469744 10.288748 7.029809 4.807355 4.821251 12.423134 7.115000 12.332203 1.840253 0.000000 8.894317 4.523914 13.354324 14.089246 2.052410 8.116586 6.955088 8.473312 5.718950 7.627937 6.148662 9.895710 7.581589 10.496680 4.415813 8.412915 8.404282 5.411836 9.793787 10.872818 3.340100 11.935122 12.193267 4.010005 12.676295 14.509062 1.099671 6.895382 7.798728 7.069429 8.047461 7.703286 9.381123 8.600842 6.101027 10.464393 10.664950 12.493616 3.752152 9.282661 3.713957 15.150155 15.091397 0.000000 8.425706 4.652698 12.688328 13.170590 2.126664 7.614876 6.519703 7.692607 5.132847 6.645098 5.223456 9.058316 7.005830 9.465576 4.075893 7.211408 8.140869 4.270598 8.601795 10.181258 2.768827 10.888241 11.438095 2.916595 11.758320 13.734242 1.106646 6.747314 6.971927 6.593488 6.694423 7.505833 9.051430 8.527469 4.804794 9.164168 10.130359 11.342292 2.451506 8.797820 4.123707 14.346300 14.378110 1.805788 0.000000 8.765284 4.668557 12.544558 13.084238 2.127053 7.471301 6.557000 7.621934 5.156473 6.662442 5.247338 8.984759 7.408329 9.445735 4.091902 7.303220 7.673019 4.286980 8.658703 10.061961 2.780647 10.858104 11.321690 2.928040 11.680785 13.609109 1.106665 6.657826 7.510084 7.148889 6.877450 6.850769 8.534764 8.059216 4.805758 9.261985 9.984450 11.345185 2.447338 8.979757 4.130956 14.328940 14.132420 1.805364 1.810906 0.000000 C21H19NO5 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 0 346.22839999999974 AuxInfo=1/0/N:17,27,19,16,18,24,22,20,13,26,14,11,10,12,7,21,25,23,9,8,15,6,1,2,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:46OOOOONCC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s8;s1s7;s12;s2s9;s10;s6;s11;s14s16;s12;s5s15;s14;s3s20;s18s21;s4s22s23;s3s4;s5;s7;s13;s13;s16;s17;s17;s17;s18;s19;s20;s22;s24;s1;s2;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4931842 0.0954737 0.0848624 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= 20100 NPrTT= 103909 LenC2= 16587 LenP2D= 51929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 2.07D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 290 292 292 292 292 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1240.57142108987 -1240.68860453009 -0.117183440223 -1240.83032144614 -0.141716916050 -1240.86664468430 -0.036323238154 -1240.90219094852 -0.035546264220 -1240.90590810464 -0.003717156124 -1240.90606264554 -0.000154540902 -1240.90610090211 -0.000038256567 -1240.90610842801 -0.000007525898 -1240.90618506583 -0.000076637815 -1240.90618492246 0.000000143369 -1240.90618545275 -0.000000530295 -1240.90618566439 -0.000000211644 -1240.90618569380 -0.000000029400 -1240.90618569538 -0.000000001589 -1240.90618569552 -0.000000000136 -1240.90618569545 0.000000000074 -1240.90618570 17 1.235043950195e+03 -7.731062112294e+03 2.837846327433e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1147297205. IVT= 308054 IEndB= 308054 NGot= 2818572288 MDV= 1686026744 LenX= 1686026744 LenY= 1685931439 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 2818571516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1147002924. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 1.37D+03 2.30D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 2.92D+02 2.01D+00. 138 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 1.73D+00 1.33D-01. 138 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 1.25D-03 2.37D-03. 109 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 1.83D-07 3.17D-05. 18 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 2.80D-11 2.75D-07. 2 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 5.69D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 681 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 481.016 15.733 247.484 -0.610 14.569 135.475 870.301 43.144 563.760 4.014 52.543 221.086 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5056.200S 2017-08-30T21:18:53.000+02:00 -18.81579 -18.81538 -18.81295 -18.79132 -18.73292 -14.01407 -10.02183 -9.97454 -9.97426 -9.97108 -9.96769 -9.96670 -9.93923 -9.93347 -9.92514 -9.92195 -9.92139 -9.91872 -9.91773 -9.91596 -9.91476 -9.91468 -9.91344 -9.91234 -9.90741 -9.90404 -9.90297 -1.03341 -0.99200 -0.96350 -0.95057 -0.90645 -0.86181 -0.79785 -0.78608 -0.75506 -0.71787 -0.70944 -0.69620 -0.68364 -0.66584 -0.65174 -0.64721 -0.62246 -0.60081 -0.57781 -0.57166 -0.56591 -0.55294 -0.55003 -0.50977 -0.50623 -0.49431 -0.47374 -0.47058 -0.46554 -0.45670 -0.44245 -0.43836 -0.43471 -0.42831 -0.41814 -0.41526 -0.40479 -0.40322 -0.39488 -0.39214 -0.38655 -0.37930 -0.37450 -0.36938 -0.36612 -0.35901 -0.35587 -0.34934 -0.33801 -0.32993 -0.32888 -0.32254 -0.32125 -0.32112 -0.31497 -0.30661 -0.30366 -0.30111 -0.29566 -0.29169 -0.26043 -0.25579 -0.25530 -0.21652 -0.20587 -0.20096 -0.19234 -0.18318 -0.16917 -0.07159 -0.05280 -0.03542 -0.01524 -0.00155 0.01142 0.02271 0.04781 0.05450 0.06212 0.07345 0.07690 0.07875 0.09149 0.09647 0.09783 0.09927 0.10491 0.11300 0.12115 0.12916 0.13465 0.13742 0.14056 0.14702 0.14933 0.15515 0.15572 0.16078 0.16404 0.16534 0.16953 0.17507 0.17895 0.18266 0.19125 0.19492 0.20108 0.20578 0.21099 0.21477 0.21792 0.22255 0.23065 0.23277 0.23561 0.24182 0.24480 0.25540 0.25914 0.26587 0.26631 0.27618 0.27848 0.28485 0.29017 0.29157 0.29826 0.30045 0.31241 0.31867 0.32052 0.32451 0.33194 0.34014 0.34335 0.34746 0.34916 0.35669 0.35952 0.36312 0.36629 0.37052 0.37651 0.37957 0.38395 0.38802 0.39855 0.40231 0.40503 0.40958 0.41596 0.41738 0.42545 0.43353 0.43542 0.43773 0.44478 0.45444 0.45780 0.46482 0.47797 0.48557 0.48993 0.49338 0.49837 0.51167 0.52745 0.52944 0.54190 0.54828 0.55436 0.56507 0.57262 0.58081 0.59195 0.59878 0.61063 0.61774 0.62468 0.64024 0.64458 0.65442 0.66276 0.68245 0.69720 0.70373 0.71928 0.72256 0.74881 0.75647 0.75977 0.77471 0.78750 0.78864 0.80389 0.80946 0.81605 0.81755 0.82631 0.84047 0.84358 0.86934 0.87879 0.89237 0.90658 0.91449 0.93094 0.94274 0.94492 0.96061 0.97494 0.98083 0.98724 0.99966 1.00373 1.01034 1.01576 1.02258 1.03244 1.04403 1.06296 1.07060 1.07693 1.07807 1.09197 1.10533 1.10960 1.12331 1.14598 1.15687 1.15992 1.17163 1.18504 1.19351 1.19771 1.21980 1.23051 1.24997 1.27047 1.28197 1.29725 1.31148 1.32877 1.35748 1.40799 1.42091 1.44304 1.46011 1.60257 1.73267 1.74417 1.75743 1.77752 1.78925 22.25853 22.40878 22.45353 22.48280 22.50036 22.55946 22.56392 22.57466 22.59486 22.60106 22.61075 22.66045 22.68557 22.70003 22.72687 22.74197 22.74249 22.78049 22.78256 22.81098 22.83125 31.60229 41.52421 41.52760 41.53311 41.54338 41.54782 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 O O O O O N 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 -0.433584 -0.433921 -0.262138 -0.261717 -0.321214 -0.287095 -0.363609 0.091099 0.239444 0.282954 0.305396 0.284324 -0.346185 0.460431 -0.071908 -0.430646 -0.667669 -0.426228 -0.528888 -0.511879 0.192728 -0.574249 0.161587 -0.366868 0.168865 -0.203120 -0.521589 0.275049 0.201949 0.237515 0.223195 0.230348 0.252951 0.233551 0.227323 0.240271 0.282751 0.264331 0.240007 0.351923 0.385676 0.240633 0.238658 0.244487 0.228069 0.226993 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 O O N C C C C C C C C C C C C C C C C C C C C C -0.081660 -0.048246 -0.262138 -0.261717 -0.321214 -0.287095 -0.088560 0.091099 0.239444 0.282954 0.305396 0.284324 0.093279 0.460431 -0.071908 -0.207451 0.049181 -0.198905 -0.288618 -0.229128 0.192728 -0.309918 0.161587 -0.126861 0.168865 0.276171 0.177961 0.00000 1.17098308e+00 1.43730636e+00 -1.00219333e+00 4.81015953e+02 1.57326976e+01 2.47483873e+02 -6.10484796e-01 1.45693330e+01 1.35474719e+02 -53.3076 -7.8673 -4.1627 -0.0005 -0.0004 0.0005 4.0008 27.8837 51.5674 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -53.3023 27.8472 51.5600 60.8711 70.0762 90.6067 98.1152 108.6302 117.4848 141.2924 156.9765 167.5896 171.9330 199.8642 215.8133 223.7737 230.8904 242.2580 277.8989 284.9053 305.8398 327.0260 334.4024 355.5768 380.2835 414.6825 417.5542 427.4486 439.0046 481.4960 497.7175 505.0161 511.6501 533.3099 553.2021 557.4160 572.4274 584.0825 619.9571 640.8616 645.8746 651.4601 678.9695 702.1004 710.5632 728.8392 758.2080 758.5630 783.2301 787.5258 802.3494 817.9692 828.8040 838.2202 858.1743 878.0827 895.8151 903.8738 912.8720 936.2170 957.5704 976.2872 980.8274 1001.4557 1020.7731 1034.8016 1059.9538 1065.3938 1074.0463 1098.9555 1115.2596 1115.9241 1119.1874 1134.3274 1154.1575 1160.7893 1181.3952 1184.2459 1190.2387 1209.2419 1216.6750 1229.7830 1248.0346 1257.1515 1260.3348 1274.5115 1293.2691 1310.8647 1325.6797 1355.3262 1362.1190 1373.8319 1380.3034 1400.0573 1411.8855 1429.6421 1435.8789 1453.8694 1458.7441 1464.9245 1469.8411 1471.2341 1473.3372 1476.1408 1484.9328 1486.3482 1488.4674 1527.3094 1578.8649 1599.8330 1623.9573 1630.1249 1639.2867 2941.7031 2963.9931 2968.2926 3015.5052 3047.0404 3047.6543 3059.1366 3085.1170 3093.8547 3102.1560 3126.2568 3129.3654 3145.4145 3152.4149 3167.6869 3169.2189 3185.2741 3432.5507 3514.3323 2.2696 5.8222 5.1900 4.5547 5.6542 4.4511 5.4990 4.9092 3.0002 4.2421 4.2544 3.5331 3.4659 1.2727 2.0057 1.6104 5.1720 4.9261 4.5670 4.6941 5.0016 4.9503 4.9038 5.7322 5.1691 4.7726 3.1828 5.6764 5.4318 2.2904 1.1154 3.6763 2.8356 3.1896 3.5587 4.1585 5.5082 5.0152 5.0048 5.5578 4.8933 4.8866 8.7218 4.4302 6.3252 6.7366 5.4220 5.5805 3.8754 2.1299 1.7830 2.1926 2.7588 7.3543 7.0956 1.6094 1.4596 3.1745 1.3814 3.6344 1.3885 5.2323 4.9289 5.0604 3.4772 2.9308 3.2560 1.4565 3.1307 2.7962 1.4620 1.2784 1.0368 1.6644 1.5085 1.3804 1.6215 1.7795 1.8830 1.6477 1.4306 1.8792 2.4698 2.8182 2.1072 1.5444 3.8429 1.3030 2.3507 1.9289 1.3228 1.2656 3.3001 5.1351 4.3329 1.7162 1.2421 1.9752 3.8943 1.0500 1.8417 1.1261 1.1323 1.6496 1.2600 1.6753 1.1911 4.5653 8.2427 8.6856 7.9668 7.5449 8.1733 1.0452 1.0681 1.0323 1.0534 1.0878 1.0850 1.1045 1.0964 1.1187 1.1003 1.0866 1.1003 1.0887 1.0950 1.0956 1.0932 1.0921 1.0640 1.0646 0.0038 0.0027 0.0081 0.0099 0.0164 0.0215 0.0312 0.0341 0.0244 0.0499 0.0618 0.0585 0.0604 0.0300 0.0550 0.0475 0.1625 0.1703 0.2078 0.2245 0.2756 0.3119 0.3231 0.4270 0.4404 0.4835 0.3270 0.6111 0.6168 0.3129 0.1628 0.5524 0.4374 0.5345 0.6417 0.7613 1.0634 1.0081 1.1333 1.3449 1.2027 1.2219 2.3690 1.2867 1.8816 2.1084 1.8365 1.8920 1.4007 0.7783 0.6763 0.8643 1.1165 3.0444 3.0788 0.7311 0.6901 1.5281 0.6783 1.8769 0.7501 2.9383 2.7937 2.9902 2.1347 1.8490 2.1553 0.9740 2.1278 1.9896 1.0714 0.9380 0.7652 1.2618 1.1839 1.0959 1.3334 1.4704 1.5717 1.4196 1.2477 1.6744 2.2666 2.6242 1.9721 1.4780 3.7870 1.3192 2.4341 2.0876 1.4460 1.4074 3.7045 5.9305 5.0890 2.0667 1.5089 2.4599 4.8825 1.3277 2.3443 1.4361 1.4482 2.1178 1.6369 2.1806 1.5548 6.2744 12.1063 13.0978 12.3790 11.8125 12.9406 5.3289 5.5286 5.3588 5.6436 5.9506 5.9377 6.0899 6.1484 6.3093 6.2385 6.2571 6.3485 6.3460 6.4113 6.4769 6.4693 6.5284 7.3861 7.7467 14.3491 0.8643 2.0233 2.3644 0.5486 1.1212 2.3782 2.1307 1.7907 3.4766 0.5354 1.0502 4.8547 0.5575 0.7689 0.4365 0.4595 0.5710 4.8026 3.2868 2.7451 5.2381 11.0502 0.8024 1.9820 2.9800 7.1026 12.0858 10.6604 22.2101 117.7583 4.3700 64.1529 16.6677 11.9045 9.5220 5.9208 2.5824 3.7895 10.4410 1.0403 1.7231 3.2051 4.0960 4.1157 12.4216 2.1087 12.4252 27.1253 40.2660 22.2848 4.6551 27.2626 61.4641 2.4019 44.6823 39.0582 37.1991 1.0618 3.6248 3.5733 105.7789 172.9629 20.7647 32.0796 27.8918 97.7268 4.3793 42.4136 39.9159 2.8316 0.2267 0.0048 10.0186 16.1953 30.8530 145.9360 14.3922 49.1030 47.4274 18.3879 69.2948 197.8572 113.9090 51.8434 75.8508 163.3038 13.9324 10.4993 1.8405 3.0302 42.3988 52.6450 12.3985 13.0279 22.8320 26.4928 47.3631 340.3025 14.4403 13.7412 36.6508 64.7936 73.8887 33.7099 52.1297 1.1047 3.5287 11.4977 16.0597 13.2480 2.9551 4.2890 73.5512 35.0736 90.6185 169.0174 27.3917 3.4352 42.0807 20.1615 29.8236 17.6692 7.3980 23.7285 10.4003 15.6318 19.3088 6.8246 3.9122 28.5906 101.4172 8 8 8 8 8 7 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.13 0.00 -0.03 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.05 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.01 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