Gaussian 09 GINC-KIMIK2024 CBGUSER 000131688 EM64L-G09RevD.01 16-Jul-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 285.2101031999998 0 1 AuxInfo=1/0/N:15,18,19,16,17,11,12,9,10,13,20,14,2,8,7,6,5,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:36SFO1O1O1NNNCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1s6;s6;s6;s7s9;s7s10;s5s7;s1;s13;s14;s14;s16;s17;s2s18s19;s9;s9;s10;s10;s11;s11;s12;s12;s8;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20545.inp" -scrdir="/scratch/" chk=000131688.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131688 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 32 19 16 16 16 14 14 14 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 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 15 16 16 17 17 18 18 19 19 3 4 8 14 20 13 8 9 10 11 12 13 29 11 21 22 12 23 24 25 26 27 28 15 16 17 30 31 32 18 33 19 34 20 35 20 36 1.4507 1.4511 1.7179 1.7693 1.3394 1.2336 1.3847 1.4677 1.4685 1.466 1.4622 1.3948 1.0283 1.5314 1.1 1.0927 1.5297 1.0972 1.0978 1.0961 1.0922 1.0949 1.0964 1.5081 1.3832 1.3831 1.0931 1.0932 1.0943 1.3949 1.0855 1.3948 1.0854 1.3948 1.0861 1.395 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 8 8 8 9 11 11 12 1 1 6 6 6 6 11 11 21 6 6 6 12 12 23 7 7 7 9 9 25 7 7 7 10 10 27 5 5 7 1 1 16 13 13 13 30 30 31 14 14 18 14 14 19 16 16 20 17 17 20 2 2 18 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 8 14 8 14 14 9 10 10 12 13 13 6 29 29 11 21 22 21 22 22 12 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 7 15 15 16 17 17 30 31 32 31 32 32 18 33 33 19 34 34 20 35 35 20 36 36 18 19 19 120.5979 109.4243 107.6936 110.4966 106.7636 99.7433 111.4138 111.7027 111.2194 114.7327 125.1945 119.7371 106.1397 115.9982 111.0296 114.0333 106.2486 115.5598 107.2533 109.6032 103.1692 113.7485 110.3155 107.9515 109.8645 108.8032 105.8228 111.2301 107.303 111.248 111.1119 108.732 107.147 111.3734 110.6048 107.2002 109.5453 110.9927 107.0165 124.1338 119.2886 116.5772 119.1477 119.1548 121.6975 110.0596 110.4504 109.4054 110.5504 108.3049 108.0115 119.1527 121.9175 118.9281 119.1495 121.9637 118.8849 119.9987 120.025 119.9763 120.0023 120.0377 119.9599 119.9997 120.001 119.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 14 14 3 3 4 4 8 8 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 5 5 5 7 7 7 1 1 17 17 1 1 16 16 14 14 33 33 14 14 34 34 16 16 35 35 17 17 36 36 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 8 8 8 14 14 14 14 14 14 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 29 6 29 6 29 16 17 16 17 16 17 1 29 1 29 11 21 22 11 21 22 12 23 24 12 23 24 9 25 26 9 25 26 10 27 28 10 27 28 5 15 5 15 7 25 26 7 25 26 7 25 26 7 27 28 7 27 28 7 27 28 30 31 32 30 31 32 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 2 19 2 19 2 18 2 18 -35.0622 -158.8945 100.0125 -23.8199 -147.8636 88.3041 -24.137 155.8473 -154.9879 24.9964 90.0026 -90.0131 -66.8052 60.0753 168.1283 -64.9913 -73.757 168.3239 54.5933 51.5789 -66.3402 179.9292 73.3772 -50.5918 -165.7788 -51.7972 -175.7662 69.0468 50.2274 -71.4914 171.6072 -136.4796 101.8015 -15.0998 -50.6507 -172.7206 70.9412 135.6599 13.59 -102.7482 179.9973 0.2255 -7.0199 173.2083 -50.5416 68.9327 -173.3801 66.7999 -173.7259 -56.0386 178.1366 -62.3891 55.2982 51.217 173.8976 -68.1432 175.4297 -61.8897 56.0695 -69.1486 53.5319 171.4911 -113.509 124.147 5.3805 66.2745 -56.0695 -174.836 179.9919 -0.477 0.008 179.5391 -179.9877 0.5279 -0.0038 -179.4882 -0.0057 179.9089 -179.551 0.3636 -0.0026 -179.8936 179.4978 -0.3932 -179.9595 -0.0005 0.1259 -179.9151 179.9636 0.0047 -0.1452 179.8958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 216 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 36 36 36 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= 12246 NPrTT= 61892 LenC2= 10376 LenP2D= 32711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.29D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 91 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00242 0.00289 0.00418 0.00506 0.00705 0.00806 0.01161 0.01632 0.01756 0.01822 0.02073 0.02146 0.02155 0.02162 0.02189 0.02211 0.02248 0.02296 0.02391 0.02852 0.03107 0.03441 0.04027 0.04569 0.04721 0.04878 0.05543 0.05715 0.06207 0.06355 0.07047 0.07512 0.07983 0.08284 0.08528 0.09086 0.09199 0.09309 0.09696 0.10298 0.12774 0.13751 0.14407 0.15669 0.15766 0.15945 0.15965 0.15998 0.16076 0.16144 0.16460 0.17129 0.17634 0.20017 0.21329 0.22330 0.22509 0.23688 0.24105 0.24997 0.25463 0.25938 0.26233 0.28165 0.28320 0.29398 0.31055 0.31466 0.32453 0.33856 0.33967 0.34075 0.34140 0.34196 0.34341 0.34379 0.34457 0.34545 0.34723 0.34782 0.35197 0.35283 0.35349 0.35398 0.35716 0.36844 0.36938 0.38080 0.42651 0.43006 0.45970 0.46634 0.46914 0.48128 0.48563 0.51632 0.57280 0.65749 0.78308 0.93162 2.71168 RFO step: Lambda=-3.48787272D-07. 1 2 3 0.00150946 0.00000195 0.00000000 0.00000097 0.00000056 0.00000056 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 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 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 3.13314 3.45734 6.82040 3.57190 2.66108 2.39804 2.38877 2.89234 2.87315 2.78169 2.78458 2.64724 2.92216 2.92441 2.08588 2.08027 2.91921 2.07968 2.08817 2.09629 2.07875 2.08371 2.09434 2.88534 2.65561 2.66092 2.08886 2.08818 2.07762 2.66932 2.07206 2.66973 2.06740 2.65772 2.06660 2.66016 2.06633 1.90533 1.54517 1.79545 0.77143 1.62630 2.38638 2.18932 2.13183 1.96198 1.99031 2.20518 2.08622 1.77102 0.52831 1.96721 1.91503 1.87332 1.87571 1.94248 1.95652 1.89772 1.92443 1.85328 1.87873 1.95797 1.92189 1.92486 1.94000 1.91395 1.93061 1.90441 1.89534 1.87825 1.92751 1.87969 1.91944 1.92428 1.91311 1.89939 2.10753 2.12578 2.04987 2.04049 2.09982 2.14279 1.95487 1.95493 1.87420 1.88784 1.89358 1.89685 2.07455 2.07819 2.13028 2.07182 2.10895 2.10199 2.06088 2.12585 2.09646 2.06184 2.12418 2.09713 2.06537 2.06334 2.15447 -0.18825 -2.20784 1.90322 -0.11637 1.68501 -0.33458 -0.21224 2.94241 -2.14061 1.01404 -1.98888 1.16577 -0.63361 -0.11885 2.52045 3.03522 -2.18963 1.98051 -0.05807 0.94054 -1.17251 3.07210 2.17592 0.05096 -2.01043 -0.95468 -3.07964 1.14216 0.99410 -1.11317 3.10111 -2.08846 2.08746 0.01855 -0.99670 -3.09884 1.11697 2.09024 -0.01190 -2.07927 3.08816 -0.05655 0.00854 -3.13617 -0.93403 1.17885 -3.06169 1.13678 -3.03353 -0.99088 -3.01667 -0.90379 1.13885 0.95228 3.02750 -1.16516 3.01395 -1.19401 0.89651 -1.11835 0.95687 3.04740 -2.05442 2.10403 0.02278 1.09033 -1.03442 -3.11566 -3.12400 0.03721 0.00419 -3.11779 3.12350 -0.04941 -0.00424 3.10603 0.00081 -3.14068 3.12218 -0.01931 -0.00069 3.13274 -3.11109 0.02234 3.13988 -0.00588 -0.00182 3.13561 -3.13993 0.00582 0.00969 -3.12775 0.00004 0.00002 0.00008 -0.00005 0.00002 -0.00002 -0.00002 -0.00003 0.00009 0.00003 0.00001 0.00006 -0.00015 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00008 -0.00007 0.00001 0.00038 -0.00022 0.00015 0.00001 0.00003 -0.00003 0.00001 0.00007 -0.00008 0.00003 -0.00005 0.00006 0.00005 -0.00001 -0.00002 -0.00004 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00003 0.00007 0.00004 -0.00003 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00007 -0.00002 0.00004 -0.00004 0.00005 -0.00004 -0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00003 0.00005 -0.00001 0.00005 0.00000 -0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00005 -0.00049 -0.00072 0.00012 -0.00012 -0.00003 -0.00007 -0.00010 -0.00014 -0.00017 -0.00011 0.00007 0.00012 -0.00023 -0.00003 -0.00019 0.00001 0.00033 0.00013 0.00028 0.00008 3.13343 3.45705 6.81816 3.57149 2.66117 2.39806 2.38867 2.89206 2.87349 2.78167 2.78460 2.64727 2.92064 2.92440 2.08588 2.08027 2.91907 2.07968 2.08817 2.09630 2.07875 2.08374 2.09434 2.88534 2.65568 2.66089 2.08887 2.08818 2.07762 2.66933 2.07206 2.66974 2.06742 2.65771 2.06660 2.66013 2.06633 1.90563 1.54474 1.79546 0.77176 1.62635 2.38664 2.18937 2.13173 1.96203 1.99028 2.20530 2.08618 1.77068 0.52885 1.96770 1.91550 1.87317 1.87578 1.94245 1.95649 1.89739 1.92466 1.85313 1.87853 1.95807 1.92194 1.92481 1.94013 1.91386 1.93061 1.90446 1.89528 1.87822 1.92746 1.87972 1.91944 1.92429 1.91326 1.89923 2.10753 2.12571 2.04993 2.04067 2.09973 2.14270 1.95479 1.95496 1.87427 1.88785 1.89360 1.89680 2.07456 2.07815 2.13029 2.07190 2.10891 2.10193 2.06090 2.12581 2.09648 2.06182 2.12414 2.09720 2.06539 2.06333 2.15446 -0.18723 -2.20812 1.90502 -0.11587 1.68566 -0.33523 -0.21350 2.94173 -2.14220 1.01303 -1.98962 1.16561 -0.63398 -0.11893 2.51952 3.03458 -2.19119 1.97880 -0.05934 0.93949 -1.17370 3.07134 2.17709 0.05197 -2.00919 -0.95401 -3.07913 1.14290 0.99390 -1.11345 3.10092 -2.08967 2.08616 0.01734 -0.99693 -3.09907 1.11691 2.09097 -0.01117 -2.07838 3.08927 -0.05563 0.00858 -3.13632 -0.93337 1.17952 -3.06107 1.13754 -3.03276 -0.99016 -3.01639 -0.90350 1.13910 0.95230 3.02754 -1.16521 3.01400 -1.19394 0.89649 -1.11826 0.95698 3.04742 -2.05530 2.10317 0.02192 1.08964 -1.03508 -3.11632 -3.12343 0.03785 0.00417 -3.11774 3.12301 -0.05014 -0.00413 3.10591 0.00078 -3.14075 3.12208 -0.01945 -0.00086 3.13263 -3.11103 0.02246 3.13965 -0.00590 -0.00201 3.13562 -3.13960 0.00594 0.00996 -3.12768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000376 0.000042 0.006348 0.001509 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.702671e-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 1 1 1 1 2 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 15 16 16 17 17 18 18 19 19 3 4 8 14 20 13 8 9 10 11 12 13 29 11 21 22 12 23 24 25 26 27 28 15 16 17 30 31 32 18 33 19 34 20 35 20 36 1.658 1.8295 3.6092 1.8902 1.4082 1.269 1.2641 1.5306 1.5204 1.472 1.4735 1.4009 1.5463 1.5475 1.1038 1.1008 1.5448 1.1005 1.105 1.1093 1.1 1.1027 1.1083 1.5269 1.4053 1.4081 1.1054 1.105 1.0994 1.4125 1.0965 1.4128 1.094 1.4064 1.0936 1.4077 1.0935 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 8 8 8 9 11 11 12 1 1 6 6 6 6 11 11 21 6 6 6 12 12 23 7 7 7 9 9 25 7 7 7 10 10 27 5 5 7 1 1 16 13 13 13 30 30 31 14 14 18 14 14 19 16 16 20 17 17 20 2 2 18 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 8 14 8 14 14 9 10 10 12 13 13 6 29 29 11 21 22 21 22 22 12 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 7 15 15 16 17 17 30 31 32 31 32 32 18 33 33 19 34 34 20 35 35 20 36 36 18 19 19 109.1672 88.5315 102.8715 44.1996 93.1802 136.7297 125.4386 122.145 112.413 114.0363 126.3474 119.5319 101.4721 30.2697 112.7127 109.7229 107.3332 107.4704 111.296 112.1004 108.7315 110.2615 106.1848 107.6432 112.1836 110.1164 110.2861 111.154 109.661 110.6161 109.1144 108.5951 107.616 110.4381 107.6983 109.9757 110.253 109.6131 108.8268 120.7523 121.7984 117.449 116.9114 120.3111 122.773 112.0058 112.0093 107.3837 108.1652 108.4942 108.6816 118.8627 119.0712 122.0561 118.7065 120.8338 120.4351 118.0797 121.802 120.1183 118.1348 121.7065 120.157 118.3371 118.2205 123.442 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-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 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 3 3 4 4 14 14 3 3 4 4 8 8 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 5 5 5 7 7 7 1 1 17 17 1 1 16 16 14 14 33 33 14 14 34 34 16 16 35 35 17 17 36 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 8 8 8 14 14 14 14 14 14 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 29 6 29 6 29 16 17 16 17 16 17 1 29 1 29 11 21 22 11 21 22 12 23 24 12 23 24 9 25 26 9 25 26 10 27 28 10 27 28 5 15 5 15 7 25 26 7 25 26 7 25 26 7 27 28 7 27 28 7 27 28 30 31 32 30 31 32 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 2 19 2 19 2 18 2 -10.786 -126.5 109.0463 -6.6677 96.5438 -19.1703 -12.1606 168.5875 -122.6482 58.1 -113.9543 66.7939 -36.3034 -6.8094 144.4112 173.9052 -125.4567 113.4748 -3.327 53.8889 -67.1797 176.0185 124.6708 2.9197 -115.189 -54.6994 -176.4506 65.4407 56.9576 -63.7799 177.6803 -119.6598 119.6028 1.0629 -57.1069 -177.5505 63.9979 119.7621 -0.6816 -119.1332 176.9383 -3.2401 0.4891 -179.6893 -53.5158 67.5431 -175.4219 65.1327 -173.8084 -56.7733 -172.8425 -51.7836 65.2514 54.5614 173.4631 -66.7587 172.6864 -68.4119 51.3664 -64.0768 54.8249 174.6031 -117.7094 120.5519 1.3054 62.4711 -59.2676 -178.5142 -178.992 2.1318 0.2398 -178.6364 178.9634 -2.8311 -0.2431 177.9624 0.0464 -179.9475 178.8875 -1.1065 -0.0396 179.493 -178.2525 1.2801 179.9016 -0.3366 -0.1043 179.6574 -179.9048 0.3332 0.555 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.2101031999998 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0.000000 3.897457 8.655443 3.258944 3.266801 4.624061 1.530561 2.491145 2.486800 0.000000 5.418764 10.892612 5.027987 4.774291 3.891594 1.520404 2.479392 2.440224 2.535503 0.000000 5.333909 9.474061 4.657921 4.466034 3.703541 2.517170 1.472006 3.561443 1.547534 2.935022 0.000000 6.500797 11.503637 6.001638 5.633226 2.782663 2.514895 1.473534 3.528747 2.948961 1.544779 2.470846 0.000000 7.453734 11.782426 6.476362 6.854554 1.268988 4.174565 1.400859 5.404289 3.626501 3.555462 2.563885 2.483675 0.000000 1.890170 4.161090 2.778109 2.702532 9.652021 5.568142 7.555043 5.151082 5.093672 7.021136 6.297861 7.899588 8.585844 0.000000 7.731641 11.407003 6.585101 7.250413 2.446130 5.080796 2.503117 6.299931 4.107426 4.794703 2.982780 3.868922 1.526856 8.600478 0.000000 2.819943 3.699287 2.933788 3.779147 9.789336 6.233115 7.819134 6.064099 5.456534 7.618572 6.541871 8.387710 8.677851 1.405290 8.458851 0.000000 2.870894 3.699947 4.094395 3.125753 10.639409 6.334031 8.442086 5.706848 6.024577 7.830943 7.145372 8.683210 9.566375 1.408101 9.637094 2.469792 0.000000 4.147277 2.416828 4.331304 4.896758 10.926808 7.511498 8.947103 7.323615 6.664097 8.922170 7.603075 9.597134 9.766916 2.426215 9.412055 1.412544 2.849864 0.000000 4.181734 2.416466 5.190501 4.409936 11.696994 7.595589 9.498085 7.029465 7.138043 9.104716 8.129758 9.857254 10.566796 2.426862 10.487104 2.847969 1.412760 2.478241 0.000000 4.642419 1.408183 5.243511 5.112771 11.795070 8.075527 9.692412 7.703149 7.379617 9.554821 8.301561 10.236214 10.625365 2.752907 10.354787 2.417323 2.419311 1.406406 1.407696 0.000000 3.916454 8.802482 2.872644 3.800011 4.559246 2.137205 2.811306 3.123430 1.103800 2.808254 2.203179 3.378019 3.630661 5.190869 3.986053 5.371800 6.303388 6.634474 7.411295 7.516340 0.000000 3.169032 7.596507 2.751836 2.407206 5.649476 2.136843 3.452260 2.594779 1.100831 3.461229 2.211009 3.924716 4.577326 4.124372 4.850254 4.527808 5.001934 5.686261 6.071593 6.328540 1.791820 0.000000 5.792925 11.426082 5.651946 5.089947 4.647442 2.110818 3.444013 2.500355 3.451941 1.100518 3.910484 2.209362 4.492450 7.472819 5.817997 8.220017 8.162369 9.537331 9.487453 10.069210 3.783618 4.234506 0.000000 5.490857 11.084016 4.846524 5.205126 3.752907 2.133329 2.771473 3.099038 2.796527 1.105011 3.339620 2.186678 3.524070 7.158592 4.682201 7.628429 8.112647 8.972914 9.389350 9.733299 2.616512 3.785074 1.809818 0.000000 5.590778 9.420322 5.205715 4.389582 4.330208 2.812921 2.120417 3.582212 2.179382 3.362350 1.109309 2.764094 3.269116 6.417292 3.712418 6.787032 7.070559 7.760334 8.010173 8.292049 3.105383 2.494311 4.145281 4.036655 0.000000 5.623432 9.198939 4.748994 4.921329 3.952111 3.462509 2.125361 4.478776 2.165780 3.922205 1.100029 3.418955 2.691478 6.347856 2.495168 6.361210 7.265391 7.314877 8.115905 8.107363 2.501181 2.566028 4.947563 4.139657 1.783039 0.000000 7.443264 12.551311 6.859673 6.677022 2.261002 3.471829 2.091658 4.457091 3.928019 2.186657 3.395970 1.102652 2.504942 8.906846 4.026703 9.360439 9.729805 10.591153 10.920035 11.277448 4.168001 4.956205 2.611107 2.496020 3.752506 4.208523 0.000000 6.768836 11.558425 6.495842 5.630594 3.531402 2.814056 2.124942 3.551003 3.376587 2.182654 2.770446 1.108278 3.204954 8.071385 4.492675 8.665945 8.697628 9.816124 9.844139 10.322044 4.069503 4.160705 2.497930 3.098196 2.601688 3.772014 1.798013 0.000000 2.403583 7.538227 3.141629 1.088593 7.102910 2.344894 4.927371 1.546339 2.759006 3.804354 3.984920 4.748213 6.235597 3.701444 6.834635 4.718219 4.174593 5.911157 5.485229 6.192900 3.379841 2.214916 4.030397 4.315985 3.926888 4.648394 5.763708 4.739419 0.000000 7.073151 10.664161 5.794557 6.810439 3.170496 4.923375 2.847711 6.125400 3.763394 4.839673 2.971805 4.238968 2.194984 7.887132 1.105378 7.634149 9.007494 8.587215 9.832140 9.612279 3.419463 4.418555 5.922188 4.583274 3.875467 2.301201 4.530061 4.964692 6.496467 0.000000 7.899533 11.128558 6.868532 7.239009 3.185327 5.363247 2.825661 6.500336 4.307520 5.267071 2.968978 4.226473 2.194750 8.587957 1.105015 8.442575 9.526021 9.287478 10.285420 10.148713 4.410553 4.880202 6.266948 5.351526 3.420158 2.325481 4.526597 4.608265 6.903400 1.790117 0.000000 8.728085 12.357921 7.506852 8.320868 2.524291 6.046614 3.392553 7.287739 5.145270 5.591834 4.060447 4.614381 2.131457 9.610179 1.099429 9.404412 10.682755 10.339070 11.517856 11.331053 4.927327 5.920479 6.572529 5.374946 4.766448 3.588053 4.539447 5.271155 7.887559 1.789302 1.791111 0.000000 2.887052 4.610670 2.375299 4.027604 9.144431 5.941552 7.321774 5.966509 5.044665 7.215646 6.131868 7.973263 8.060922 2.162069 7.781719 1.096487 3.446799 2.200376 3.943538 3.430186 4.764689 4.254626 7.901471 7.091827 6.544066 5.877713 8.883116 8.377829 4.803668 6.884508 7.861184 8.671886 0.000000 3.004313 4.592796 4.490367 2.907666 10.699556 6.150137 8.466225 5.338936 6.093442 7.628748 7.232606 8.530796 9.681988 2.181463 9.910863 3.456526 1.094020 3.943469 2.181432 3.419407 6.485163 5.119688 7.822189 8.005022 7.063772 7.506349 9.575442 8.454106 3.846760 9.367310 9.805828 10.979306 4.338296 0.000000 5.015114 2.639929 4.910853 5.823236 11.255874 8.207664 9.390990 8.145783 7.223878 9.560716 8.066619 10.164250 10.085557 3.432230 9.578600 2.195305 3.943038 1.093598 3.457580 2.171974 7.097006 6.302863 10.251643 9.538990 8.292627 7.644840 11.124734 10.442753 6.797324 8.700142 9.448832 10.439953 2.570878 5.036674 0.000000 5.064778 2.639494 6.200056 5.093939 12.535097 8.339430 10.291533 7.676016 7.974552 9.854970 8.917030 10.587866 11.407188 3.432807 11.363716 3.940980 2.194382 3.457496 1.093453 2.173429 8.333090 6.900498 10.167885 10.214943 8.694164 8.945433 11.665107 10.484904 6.137668 10.760350 11.108378 12.410860 5.036733 2.541754 4.341300 0.000000 0.6483654 0.1031218 0.0949540 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= 228 228 228 228 228 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 61892 LenC2= 9846 LenP2D= 30532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.76D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 222 222 222 222 223 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1352.51947132892 -1351.84521609075 0.674255238173 -1352.68737813505 -0.842162044303 -1352.94952656122 -0.262148426171 -1353.07065146906 -0.121124907839 -1353.15312843180 -0.082476962742 -1353.15895022474 -0.005821792940 -1353.16033728907 -0.001387064334 -1353.16051222672 -0.000174937649 -1353.16053545533 -0.000023228604 -1353.16054414338 -0.000008688053 -1353.16064454588 -0.000100402502 -1353.16064397516 0.000000570722 -1353.16064512226 -0.000001147102 -1353.16064532965 -0.000000207389 -1353.16064541428 -0.000000084627 -1353.16064541660 -0.000000002318 -1353.16064541689 -0.000000000295 -1353.16064541690 -0.000000000013 -1353.16064541696 -0.000000000051 -1353.16064542 20 1.350183963577e+03 -6.734844522524e+03 2.253679153900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.28905604e-01 -3.41513789e-01 -6.28891166e-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 16 9 8 8 8 7 7 7 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 -0.065188838 -0.113135937 0.002170107 -0.040394771 -0.021528796 -0.003569959 0.004076727 0.091883173 0.145925290 0.038791856 0.081468192 -0.163604749 0.014649968 -0.044750167 0.022314514 0.025559000 0.004642927 0.022741211 0.012523948 -0.000206540 0.007238562 0.016758893 -0.045405622 0.002486221 0.032558958 0.013789557 0.012526257 0.001535900 -0.003587411 0.014995016 0.001276714 -0.004322966 -0.005485224 -0.001404489 -0.002594375 -0.001481545 -0.011868531 0.031397303 -0.014947027 -0.017443893 -0.010045857 -0.001365098 0.001361090 0.004453860 -0.004335875 -0.005570628 -0.002852413 0.014692391 -0.001046566 -0.004630251 -0.014421749 -0.008630076 -0.002395400 0.012254893 -0.006815041 -0.005138593 -0.013210973 0.036843123 0.019738459 0.002414563 0.003543552 0.000168592 0.004824538 -0.011430638 -0.000974999 -0.002325353 -0.006269505 -0.000936758 -0.001258634 0.003585723 0.004227199 0.002747502 -0.008160449 0.000925203 -0.010202604 0.003048533 0.002657002 -0.001722020 0.006324560 -0.001140732 -0.000333823 -0.008080126 -0.008000335 -0.005082551 -0.011874248 -0.000379712 -0.017953933 0.000718455 0.009323101 -0.000389927 -0.002518457 0.005849888 -0.006761410 0.002438906 -0.002921869 0.001719287 0.004145668 0.003834264 0.003911034 0.004119177 0.004214898 -0.003824484 -0.004066844 -0.001523503 0.004053518 -0.003097652 -0.002101383 -0.004737968 0.163604749 0.030119299 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1353.31462212839 -1353.31477619089 -0.000154062505 -1353.31465095143 0.000125239460 -1353.31477792542 -0.000126973991 -1353.31478611497 -0.000008189545 -1353.31481260760 -0.000026492632 -1353.31481275129 -0.000000143696 -1353.31481271089 0.000000040404 -1353.31481288195 -0.000000171064 -1353.31481294417 -0.000000062214 -1353.31481295504 -0.000000010875 -1353.31481295521 -0.000000000169 -1353.31481295533 -0.000000000122 -1353.31481295524 0.000000000091 -1353.31481296 14 1.347827715977e+03 -6.425149800175e+03 2.101675106021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74126 1.22700 0.98212 1.00264 1.16177 0.78731 1.79372 1.79732 1.79623 0.21061 0.21039 0.20990 0.64479 0.68779 0.68156 0.38782 0.54773 0.37223 1.13099 0.86132 1.02613 0.91674 1.24662 1.29363 1.37571 0.42475 0.45151 0.47482 1.13282 0.85902 0.97253 1.01932 1.07695 1.22274 0.96686 0.45751 0.53380 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-0.347777 0.332137 0.262087 0.294656 0.262847 0.247437 0.239361 0.252565 0.281226 0.237586 0.340476 0.238132 0.239476 0.273702 0.296997 0.265620 0.262440 0.262246 0.00000 4.97281118e-01 4.78721098e-01 -6.03145245e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2640 1.2168 -0.1533 1.7612 -147.3890 -127.8199 -120.5400 10.1577 2.0538 2.3823 -15.4727 4.0964 11.3763 10.1577 2.0538 2.3823 -188.6092 37.8770 82.1073 27.2146 33.0216 -58.5560 16.6927 18.6525 -1.3335 32.5841 -13821.0988 -946.4080 -1506.3743 1129.1241 602.9244 633.3420 -269.7962 364.8203 -287.4676 -2126.3687 -1908.3964 -416.0815 -127.1156 168.8013 204.4620 0 -1353.314813 6.245E-9 3.828E-5 -11.5035513,3.0455566,8.4579948,7.5520355,1.5269432,1.7712043 C01 [X(C12H16F1N3O3S1)] 0.4972811 0.4787211 -0.0603145 @ -0.000043601 -0.000023949 0.000002965 -0.000026787 0.000003043 -0.000000326 0.000026331 -0.000007500 0.000029184 -0.000141812 0.000117070 0.000005324 -0.000002180 0.000047932 -0.000001886 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0.000013661 0.000008463 0.000003026 -0.000005145 0.000000197 0.000011984 -0.000017554 0.000002347 -0.000003706 0.000000061 0.000006841 -0.000003266 -0.000015483 285.2101031999998 AuxInfo=1/0/N:18,19,16,17,20,14,2,4,3,1;15,11,12,9,10,13,8,7,6,5/E:(1,2)(3,4);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.3;6.3,7.1,10.1/rA:36S3FO1OO1NNN1CCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s6;s6;s6;s7s9;s7s10;s5s7;s1;s13;s14;s14;s16;s17;s2s18s19;s9;s9;s10;s10;s11;s11;s12;s12;s4;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000131688 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H16FN3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.2101031999998 0 1 AuxInfo=1/0/N:18,19,16,17,20,14,2,4,3,1;15,11,12,9,10,13,8,7,6,5/E:(1,2)(3,4);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.3;6.3,7.1,10.1/rA:36S3FO1OO1NNN1CCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s6;s6;s6;s7s9;s7s10;s5s7;s1;s13;s14;s14;s16;s17;s2s18s19;s9;s9;s10;s10;s11;s11;s12;s12;s4;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8863.inp" -scrdir="/scratch/" chk=000131688-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 000131688 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 32 19 16 16 16 14 14 14 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 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000301 0.000075 0.085344 0.028798 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.331052e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1622.3321651730 240 556 240 79 79 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 36 36 36 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 0 285.2101031999998 AuxInfo=1/0/N:18,19,16,17,20,14,2,4,3,1;15,11,12,9,10,13,8,7,6,5/E:(1,2)(3,4);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.3;6.3,7.1,10.1/rA:36S3FO1OO1NNN1CCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s6;s6;s6;s7s9;s7s10;s5s7;s1;s13;s14;s14;s16;s17;s2s18s19;s9;s9;s10;s10;s11;s11;s12;s12;s4;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.050499 0.000000 1.657984 6.593548 0.000000 1.829546 6.452774 2.843942 0.000000 8.386607 12.981542 7.419059 7.824650 0.000000 4.054505 9.411824 3.850435 3.269579 4.873918 0.000000 6.373393 10.894039 5.615967 5.602401 2.321785 2.888549 0.000000 3.609199 9.054489 3.933005 2.627867 6.074501 1.264081 4.075096 0.000000 3.897457 8.655443 3.258943 3.266801 4.624061 1.530560 2.491145 2.486800 0.000000 5.418764 10.892612 5.027987 4.774291 3.891594 1.520404 2.479393 2.440224 2.535504 0.000000 5.333909 9.474061 4.657921 4.466034 3.703541 2.517170 1.472006 3.561443 1.547534 2.935022 0.000000 6.500797 11.503637 6.001637 5.633227 2.782662 2.514895 1.473534 3.528748 2.948961 1.544779 2.470846 0.000000 7.453734 11.782426 6.476363 6.854555 1.268988 4.174565 1.400859 5.404290 3.626502 3.555463 2.563886 2.483675 0.000000 1.890170 4.161090 2.778110 2.702531 9.652021 5.568141 7.555044 5.151082 5.093672 7.021136 6.297861 7.899588 8.585845 0.000000 7.731641 11.407003 6.585101 7.250413 2.446130 5.080796 2.503117 6.299931 4.107426 4.794704 2.982780 3.868922 1.526857 8.600478 0.000000 2.819943 3.699287 2.933789 3.779147 9.789336 6.233115 7.819135 6.064100 5.456535 7.618572 6.541871 8.387710 8.677852 1.405290 8.458851 0.000000 2.870893 3.699948 4.094395 3.125752 10.639408 6.334030 8.442085 5.706848 6.024576 7.830942 7.145372 8.683210 9.566375 1.408100 9.637093 2.469792 0.000000 4.147277 2.416828 4.331304 4.896756 10.926807 7.511497 8.947102 7.323615 6.664096 8.922169 7.603074 9.597134 9.766916 2.426214 9.412055 1.412543 2.849864 0.000000 4.181734 2.416467 5.190501 4.409935 11.696994 7.595588 9.498085 7.029464 7.138042 9.104716 8.129758 9.857254 10.566796 2.426862 10.487104 2.847969 1.412760 2.478241 0.000000 4.642419 1.408183 5.243512 5.112771 11.795070 8.075527 9.692412 7.703149 7.379617 9.554821 8.301561 10.236214 10.625365 2.752908 10.354787 2.417323 2.419311 1.406406 1.407696 0.000000 3.916454 8.802482 2.872644 3.800011 4.559246 2.137206 2.811307 3.123431 1.103800 2.808255 2.203179 3.378020 3.630661 5.190869 3.986053 5.371801 6.303387 6.634473 7.411294 7.516340 0.000000 3.169032 7.596507 2.751836 2.407206 5.649476 2.136843 3.452260 2.594779 1.100831 3.461229 2.211009 3.924716 4.577326 4.124372 4.850254 4.527808 5.001934 5.686260 6.071592 6.328540 1.791820 0.000000 5.792925 11.426082 5.651946 5.089948 4.647441 2.110818 3.444013 2.500356 3.451941 1.100517 3.910484 2.209362 4.492449 7.472819 5.817997 8.220018 8.162369 9.537330 9.487453 10.069210 3.783619 4.234507 0.000000 5.490857 11.084017 4.846524 5.205127 3.752906 2.133330 2.771473 3.099039 2.796528 1.105011 3.339620 2.186678 3.524070 7.158593 4.682202 7.628430 8.112647 8.972914 9.389350 9.733300 2.616513 3.785075 1.809817 0.000000 5.590778 9.420322 5.205715 4.389583 4.330208 2.812922 2.120417 3.582213 2.179383 3.362351 1.109309 2.764094 3.269116 6.417292 3.712418 6.787032 7.070558 7.760334 8.010173 8.292050 3.105383 2.494311 4.145281 4.036656 0.000000 5.623432 9.198939 4.748994 4.921330 3.952110 3.462509 2.125360 4.478776 2.165780 3.922206 1.100029 3.418954 2.691478 6.347856 2.495168 6.361211 7.265391 7.314877 8.115905 8.107364 2.501181 2.566029 4.947563 4.139658 1.783039 0.000000 7.443264 12.551311 6.859673 6.677022 2.261001 3.471829 2.091659 4.457092 3.928019 2.186658 3.395970 1.102652 2.504942 8.906847 4.026704 9.360440 9.729804 10.591153 10.920035 11.277449 4.168002 4.956205 2.611107 2.496021 3.752506 4.208523 0.000000 6.768835 11.558424 6.495841 5.630594 3.531401 2.814055 2.124942 3.551003 3.376587 2.182654 2.770446 1.108279 3.204954 8.071385 4.492676 8.665945 8.697627 9.816123 9.844138 10.322044 4.069503 4.160704 2.497929 3.098196 2.601688 3.772014 1.798013 0.000000 2.403582 7.538227 3.141629 1.088593 7.102909 2.344893 4.927371 1.546339 2.759006 3.804353 3.984919 4.748213 6.235597 3.701444 6.834635 4.718220 4.174592 5.911156 5.485229 6.192900 3.379841 2.214915 4.030397 4.315986 3.926888 4.648394 5.763708 4.739418 0.000000 7.073151 10.664160 5.794556 6.810439 3.170496 4.923375 2.847711 6.125401 3.763394 4.839674 2.971805 4.238968 2.194984 7.887132 1.105378 7.634150 9.007493 8.587215 9.832139 9.612279 3.419463 4.418555 5.922188 4.583274 3.875467 2.301201 4.530062 4.964692 6.496467 0.000000 7.899533 11.128558 6.868532 7.239009 3.185328 5.363247 2.825661 6.500337 4.307521 5.267072 2.968978 4.226473 2.194750 8.587957 1.105016 8.442575 9.526021 9.287478 10.285419 10.148713 4.410553 4.880202 6.266948 5.351526 3.420157 2.325480 4.526597 4.608265 6.903399 1.790117 0.000000 8.728085 12.357921 7.506852 8.320868 2.524291 6.046615 3.392553 7.287739 5.145271 5.591835 4.060447 4.614381 2.131457 9.610180 1.099429 9.404412 10.682755 10.339070 11.517856 11.331053 4.927327 5.920479 6.572529 5.374946 4.766448 3.588053 4.539447 5.271156 7.887559 1.789303 1.791112 0.000000 2.887052 4.610670 2.375299 4.027602 9.144430 5.941551 7.321774 5.966508 5.044664 7.215645 6.131867 7.973262 8.060921 2.162069 7.781718 1.096488 3.446799 2.200375 3.943538 3.430187 4.764688 4.254626 7.901471 7.091827 6.544065 5.877713 8.883116 8.377828 4.803667 6.884507 7.861183 8.671886 0.000000 3.004312 4.592797 4.490367 2.907665 10.699555 6.150136 8.466225 5.338936 6.093441 7.628747 7.232606 8.530796 9.681988 2.181462 9.910863 3.456526 1.094020 3.943469 2.181432 3.419407 6.485162 5.119687 7.822189 8.005022 7.063772 7.506350 9.575442 8.454105 3.846760 9.367310 9.805828 10.979306 4.338296 0.000000 5.015115 2.639930 4.910853 5.823235 11.255874 8.207664 9.390990 8.145784 7.223878 9.560716 8.066619 10.164249 10.085557 3.432231 9.578599 2.195305 3.943039 1.093599 3.457581 2.171975 7.097005 6.302863 10.251643 9.538991 8.292627 7.644841 11.124734 10.442753 6.797324 8.700142 9.448832 10.439953 2.570878 5.036674 0.000000 5.064777 2.639495 6.200056 5.093938 12.535097 8.339430 10.291533 7.676015 7.974551 9.854970 8.917030 10.587866 11.407188 3.432806 11.363715 3.940979 2.194382 3.457496 1.093453 2.173429 8.333089 6.900498 10.167884 10.214943 8.694164 8.945433 11.665107 10.484903 6.137667 10.760349 11.108378 12.410860 5.036732 2.541754 4.341301 0.000000 C12H16FN3O3S 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 0 285.2101031999998 AuxInfo=1/0/N:18,19,16,17,20,14,2,4,3,1;15,11,12,9,10,13,8,7,6,5/E:(1,2)(3,4);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.3;6.3,7.1,10.1/rA:36S3FO1OO1NNN1CCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s6;s6;s6;s7s9;s7s10;s5s7;s1;s13;s14;s14;s16;s17;s2s18s19;s9;s9;s10;s10;s11;s11;s12;s12;s4;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6483653 0.1031218 0.0949540 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= 12246 NPrTT= 61892 LenC2= 9846 LenP2D= 30532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.76D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 222 222 222 222 222 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1352.70138423835 -1351.43744293146 1.263941306897 -1351.90864003529 -0.471197103834 -1349.07674160552 2.831898429773 -1353.11601242263 -4.039270817108 -1353.17727719517 -0.061264772542 -1353.29892892144 -0.121651726276 -1353.31174006715 -0.012811145703 -1353.31414282579 -0.002402758641 -1353.31449159904 -0.000348773248 -1353.31461746782 -0.000125868781 -1353.31467437780 -0.000056909980 -1353.31468956443 -0.000015186633 -1353.31469200832 -0.000002443894 -1353.31483900586 -0.000146997533 -1353.31483913485 -0.000000128995 -1353.31483916785 -0.000000032998 -1353.31483932427 -0.000000156421 -1353.31483936542 -0.000000041149 -1353.31483937105 -0.000000005629 -1353.31483937145 -0.000000000401 -1353.31483937145 -0.000000000005 -1353.31483937147 -0.000000000012 -1353.31483937 23 1.347827706514e+03 -6.425149916935e+03 2.101675205876e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207104. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 4.27D+02 7.24D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.70D+02 2.63D+00. 108 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 9.13D-01 1.11D-01. 108 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 5.71D-04 2.69D-03. 83 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.99D-07 5.31D-05. 10 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 3.65D-11 5.47D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 4.87D-15 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 528 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.426 -9.770 178.086 27.751 20.031 130.748 421.092 -7.935 349.483 90.456 86.682 296.245 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2498S 2017-07-16T07:18:03.000+02:00 -88.21576 -24.28166 -18.75198 -18.74596 -18.74349 -14.13987 -14.05409 -14.03726 -10.01780 -10.00357 -9.97212 -9.96481 -9.96203 -9.95654 -9.94625 -9.93684 -9.93248 -9.93191 -9.93149 -9.91643 -7.81000 -5.83092 -5.82918 -5.82245 -1.11036 -0.98918 -0.96182 -0.91839 -0.88275 -0.85557 -0.80615 -0.75900 -0.74260 -0.71021 -0.70593 -0.69215 -0.63866 -0.63234 -0.62524 -0.58232 -0.56363 -0.54728 -0.50865 -0.49478 -0.47662 -0.46781 -0.45882 -0.45112 -0.44997 -0.44161 -0.43769 -0.43331 -0.41504 -0.40553 -0.40333 -0.40011 -0.39400 -0.38503 -0.37482 -0.36623 -0.36307 -0.35988 -0.35750 -0.35179 -0.34739 -0.34583 -0.34132 -0.32609 -0.32305 -0.31547 -0.29879 -0.25184 -0.23931 -0.23596 -0.22657 -0.22509 -0.21693 -0.19990 -0.18854 -0.12089 -0.08221 -0.06196 -0.03919 -0.03647 -0.01581 -0.00370 0.03379 0.04266 0.05941 0.06637 0.07593 0.08233 0.08690 0.09498 0.10149 0.10657 0.11279 0.11780 0.12534 0.12986 0.13651 0.14101 0.14326 0.15547 0.16115 0.16182 0.16466 0.17463 0.17902 0.18911 0.19532 0.19924 0.20314 0.22004 0.22719 0.23347 0.24456 0.25256 0.26113 0.26179 0.28045 0.28259 0.28941 0.29610 0.30652 0.31235 0.31572 0.32496 0.32893 0.33169 0.33750 0.34056 0.34627 0.35598 0.36513 0.37446 0.38334 0.39085 0.39363 0.39584 0.39993 0.40828 0.41247 0.42236 0.42679 0.43608 0.43874 0.45773 0.46345 0.47299 0.47689 0.50253 0.50617 0.51479 0.53045 0.55044 0.57964 0.59279 0.59696 0.61039 0.61362 0.62609 0.64001 0.65245 0.66140 0.68249 0.70631 0.72436 0.74842 0.76450 0.77846 0.78398 0.80010 0.81561 0.82507 0.83210 0.83843 0.85291 0.86474 0.88125 0.89740 0.90000 0.90513 0.91472 0.92456 0.94800 0.95767 0.96556 0.98741 0.99553 1.01028 1.01915 1.02710 1.04417 1.07955 1.08245 1.09007 1.10081 1.11329 1.13891 1.15294 1.16492 1.18083 1.20606 1.23892 1.26432 1.29375 1.30006 1.31439 1.40927 1.43697 1.46540 1.48647 1.63572 1.65014 1.91908 5.04516 5.09273 5.11389 7.36996 22.24242 22.37311 22.44550 22.47617 22.52435 22.54583 22.57312 22.59844 22.60243 22.63693 22.65506 22.74941 31.26855 31.45063 31.49563 41.43043 41.50913 41.53360 52.98111 191.60995 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 S F O O O N N N 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 0.757703 -0.202215 -0.617416 -0.645369 -0.279264 0.052901 -0.117881 -0.252079 -0.392194 -0.369353 -0.386655 -0.378114 0.248459 -0.176929 -0.787173 -0.193473 -0.152181 -0.349655 -0.347758 0.332131 0.261997 0.294651 0.262842 0.247404 0.239376 0.252591 0.281176 0.237523 0.340503 0.238116 0.239436 0.273679 0.296914 0.265629 0.262431 0.262248 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 S F O O O N N N C C C C C C C C C C C C 0.757703 -0.202215 -0.617416 -0.304866 -0.279264 0.052901 -0.117881 -0.252079 0.164453 0.140893 0.105312 0.140585 0.248459 -0.176929 -0.035942 0.103440 0.113448 -0.087224 -0.085510 0.332131 0.00000 4.35807321e-01 2.28415669e-01 -4.88131165e-01 2.62426280e+02 -9.77006315e+00 1.78086455e+02 2.77511147e+01 2.00305041e+01 1.30747572e+02 -10.4172 0.0016 0.0018 0.0021 1.6997 5.9073 8.9619 14.2345 24.2827 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.2907 14.1962 24.2269 33.4057 61.6170 66.2143 82.4100 89.3121 99.6989 118.6538 147.0013 163.2188 171.7998 195.3727 249.3857 277.3084 297.1758 314.2827 334.2289 345.5700 361.3270 390.5729 411.1279 427.6768 433.2893 442.2934 489.4574 512.4051 526.5300 567.3303 571.6851 575.1707 596.7456 618.4125 648.2517 680.5310 707.5642 707.9058 772.8652 782.6439 812.4332 823.2882 839.4144 912.5449 940.9201 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