Gaussian 09 GINC-KIMIK2026 CBGUSER 000227012 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 346.25329999999974 0 1 AuxInfo=1/0/N:25,19,20,21,15,16,18,14,23,22,24,13,17,10,12,11,9,8,7,6,4,5,3,2,1/E:(3,4)(5,6)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1,22.1/rA:40SOOO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s7;s1;s2;s3s11;;s11s13;s10;s10;s8;s12;s13s18;s15s17;s16s17;s2s3;s9s13;s6s8;s24;s14;s15;s16;s18;s19;s20;s21;s22;s22;s7;s23;s8;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18890.inp" -scrdir="/scratch/" chk=000227012.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227012 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 32 16 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 3 6 7 7 8 8 8 9 10 10 11 11 12 13 13 13 14 15 15 16 16 17 17 18 18 19 20 21 22 22 23 24 25 25 25 4 5 7 10 11 22 12 22 24 9 35 17 24 37 23 15 16 12 14 18 14 19 23 26 20 27 21 28 20 21 19 29 30 31 32 33 34 36 25 38 39 40 1.4501 1.4504 1.703 1.7685 1.361 1.4422 1.3608 1.4421 1.2267 1.4526 1.027 1.3949 1.4015 1.018 1.3018 1.3836 1.3836 1.376 1.3798 1.3798 1.397 1.406 1.4545 1.0849 1.3949 1.0858 1.3949 1.0855 1.3948 1.3949 1.397 1.0841 1.0875 1.0811 1.0871 1.0961 1.0961 1.1053 1.5081 1.0936 1.0935 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 11 12 1 1 9 17 17 24 7 1 1 15 2 2 12 3 3 11 14 14 19 11 11 13 10 10 20 10 10 21 8 8 20 12 12 19 13 13 18 15 15 17 16 16 17 2 2 2 3 3 33 9 9 13 6 6 8 24 24 24 38 38 39 1 1 1 1 1 1 2 3 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 5 7 10 7 10 10 22 22 9 35 35 24 37 37 23 15 16 16 12 14 14 11 18 18 19 23 23 13 26 26 20 27 27 21 28 28 20 21 21 19 29 29 18 30 30 17 31 31 17 32 32 3 33 34 33 34 34 13 36 36 8 25 25 38 39 40 39 40 40 120.4109 109.3107 106.9623 108.9871 107.9372 101.569 101.0018 101.0077 116.1044 120.7522 118.2623 128.1382 115.2453 116.6165 113.7919 119.2002 119.1708 121.629 112.3211 125.9196 121.7592 112.3285 125.9282 121.7433 120.5957 119.7409 119.6634 117.647 119.9378 122.4152 119.194 121.8212 118.9837 119.1844 121.934 118.8796 119.9889 120.007 120.004 117.6515 121.5143 120.8341 120.6033 120.4635 118.9332 119.9911 115.7393 124.2695 119.9974 119.2178 120.7847 113.3409 108.6703 108.67 108.6718 108.6777 108.7209 122.633 120.3071 117.0597 127.4276 120.8 111.7722 109.7337 109.8195 109.8442 108.9893 109.533 108.9012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 10 10 4 4 5 5 7 7 22 22 11 11 11 22 22 12 12 12 1 35 24 24 37 37 17 17 37 37 7 7 1 1 16 16 1 1 15 15 2 2 14 14 2 2 12 12 3 3 11 11 19 19 23 23 14 14 23 23 14 14 19 19 10 10 27 27 10 10 28 28 8 8 21 21 8 8 20 20 12 12 29 29 6 6 6 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 24 24 24 24 24 24 7 7 7 7 7 7 10 10 10 10 10 10 11 11 22 22 22 12 12 22 22 22 9 9 17 17 17 17 24 24 24 24 23 23 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 18 18 18 18 14 14 14 14 19 19 19 19 23 23 23 23 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 19 19 19 19 25 25 25 25 25 25 9 35 9 35 9 35 15 16 15 16 15 16 12 14 3 33 34 11 18 2 33 34 23 23 20 21 20 21 6 25 6 25 13 36 20 27 20 27 21 28 21 28 3 18 3 18 13 26 13 26 19 29 19 29 11 26 11 26 18 30 18 30 9 36 9 36 17 31 17 31 17 32 17 32 15 31 15 31 16 32 16 32 13 30 13 30 38 39 40 38 39 40 173.8676 19.0292 -52.676 152.4856 61.0826 -93.7558 155.4585 -24.5596 24.5394 -155.4786 -90.0009 89.9811 -0.0211 -179.9579 0.0328 -120.8886 120.9614 0.0169 179.9491 -0.0312 120.8892 -120.9555 178.403 -26.1063 -0.0022 -179.9582 -179.9927 0.0512 0.1872 -179.9951 -179.8224 -0.0046 179.446 -0.4187 179.9881 0.3673 0.0067 -179.6142 -179.976 -0.4934 0.0055 179.4881 0.0029 -179.9325 179.9427 0.0072 179.9196 -0.0217 -0.0116 -179.9529 -179.9271 0.0537 -0.0008 179.98 0.0099 179.9497 -179.963 -0.0233 -0.004 -179.9855 179.969 -0.0125 0.0533 179.9222 -179.9199 -0.051 -0.0121 -179.9141 179.6196 -0.2824 -0.0122 179.8697 -179.5108 0.3711 -179.9506 -0.0574 0.0054 179.8986 179.9628 0.0829 0.0068 -179.8732 -0.0007 179.981 -179.9817 0.0001 118.0449 -1.7398 -121.4848 -61.7866 178.4287 58.6837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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= 17020 NPrTT= 87305 LenC2= 13485 LenP2D= 41112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.48D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 198 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00118 0.00176 0.00288 0.01026 0.01213 0.01369 0.01512 0.01716 0.01740 0.01849 0.01891 0.02064 0.02093 0.02126 0.02152 0.02164 0.02189 0.02208 0.02235 0.02239 0.02247 0.02255 0.02269 0.02315 0.02343 0.02348 0.02779 0.02926 0.04246 0.04655 0.06303 0.06897 0.07474 0.07606 0.08485 0.09838 0.10539 0.11616 0.11822 0.11927 0.13258 0.14824 0.15423 0.15875 0.15977 0.15994 0.16000 0.16005 0.16017 0.16025 0.16092 0.16183 0.16465 0.17156 0.19127 0.20943 0.21808 0.22049 0.22210 0.22544 0.22830 0.23183 0.23545 0.23688 0.24441 0.24606 0.24849 0.24957 0.25311 0.25423 0.27572 0.28013 0.32748 0.33150 0.33841 0.34078 0.34458 0.34609 0.34957 0.35105 0.35181 0.35327 0.35357 0.35449 0.35604 0.35789 0.36200 0.37817 0.38227 0.39382 0.41755 0.42446 0.42881 0.43069 0.43686 0.44198 0.44873 0.45338 0.45900 0.46422 0.47188 0.47393 0.47843 0.48056 0.48539 0.49483 0.50139 0.53417 0.54606 0.57975 0.64857 0.68981 0.76818 RFO step: Lambda=-6.47819322D-09. 1 2 0.00152572 0.00000077 0.00000062 0.00000017 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 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 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 3.07778 3.07367 3.70055 3.52836 2.67888 2.80514 2.66891 2.81790 2.38821 2.58447 1.98143 2.68261 2.65109 1.93209 2.49807 2.65160 2.65519 2.67776 2.62402 2.63947 2.70983 2.69067 2.76560 2.06352 2.66402 2.06808 2.65581 2.06761 2.68974 2.69269 2.68111 2.06446 2.07117 2.06141 2.07289 2.08830 2.08155 2.09341 2.88398 2.08538 2.08532 2.08568 2.13530 1.76585 1.91786 1.95253 1.89270 1.76159 1.84379 1.83947 1.95526 1.82690 2.07707 2.24538 2.01358 2.02422 2.10492 2.07028 2.05951 2.15319 1.92137 2.22513 2.13646 1.93028 2.22717 2.12551 2.09999 2.11066 2.07250 2.04056 2.14451 2.09812 2.07203 2.09850 2.11253 2.05498 2.10572 2.12233 2.14356 2.04324 2.09637 2.03689 2.11972 2.12658 2.12692 2.08042 2.07584 2.08527 2.11460 2.08332 2.10450 2.08360 2.09509 1.87744 1.90663 1.90459 1.89880 1.89954 1.97442 2.11949 2.12214 2.04118 2.15429 2.13002 1.99887 1.90049 1.90006 1.99223 1.86948 1.89898 1.89880 -2.96843 -0.69439 -0.66753 1.60650 1.34194 -2.66721 2.70894 -0.41215 0.33383 -2.78726 -1.71989 1.44221 -0.09187 3.07281 0.14382 -1.91449 2.20191 0.08809 -3.07654 -0.14237 1.92100 -2.20372 2.63846 0.50103 -0.00286 3.13280 3.14075 -0.00678 0.00202 -3.13924 3.14159 0.00032 3.07324 -0.03816 -3.12249 0.00175 -0.00258 3.12166 3.12199 -0.00109 0.00195 -3.12113 0.00212 -3.11800 3.12202 0.00189 3.12115 -0.02138 0.00524 -3.13729 -3.12077 0.02061 -0.00455 3.13683 -0.00955 3.13295 3.12331 -0.01737 0.00716 -3.13853 -3.12589 0.01160 0.01284 3.12557 -3.13735 -0.02462 -0.00201 3.14115 -3.12610 0.01706 0.00326 -3.13712 3.12615 -0.01423 -3.14062 -0.00056 0.00708 -3.13605 3.13957 -0.00324 -0.00778 3.13259 0.00003 -3.13747 -3.14134 0.00434 1.01765 -1.01499 -3.13999 -2.12427 2.12628 0.00128 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00015 -0.00006 -0.00003 -0.00005 0.00000 -0.00002 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00023 -0.00022 0.00000 -0.00021 -0.00018 0.00006 0.00009 0.00022 0.00021 -0.00005 -0.00005 -0.00007 -0.00010 0.00000 -0.00004 0.00002 0.00002 -0.00004 -0.00004 -0.00030 -0.00039 -0.00024 -0.00033 -0.00002 -0.00008 0.00000 -0.00006 0.00005 0.00003 0.00003 0.00002 0.00004 0.00010 0.00005 0.00012 -0.00006 -0.00004 -0.00007 -0.00005 0.00003 0.00003 0.00004 0.00004 0.00238 0.00224 0.00225 0.00260 0.00246 0.00247 3.07779 3.07358 3.70049 3.52835 2.67890 2.80515 2.66894 2.81789 2.38820 2.58453 1.98144 2.68261 2.65110 1.93209 2.49808 2.65161 2.65519 2.67778 2.62402 2.63946 2.70984 2.69068 2.76559 2.06352 2.66401 2.06808 2.65581 2.06761 2.68976 2.69269 2.68111 2.06446 2.07117 2.06141 2.07289 2.08833 2.08151 2.09341 2.88401 2.08539 2.08530 2.08569 2.13527 1.76582 1.91790 1.95262 1.89270 1.76152 1.84371 1.83940 1.95530 1.82696 2.07702 2.24540 2.01357 2.02422 2.10483 2.07028 2.05952 2.15319 1.92135 2.22515 2.13645 1.93025 2.22718 2.12552 2.09999 2.11066 2.07250 2.04056 2.14452 2.09811 2.07203 2.09848 2.11254 2.05498 2.10572 2.12233 2.14356 2.04324 2.09637 2.03689 2.11972 2.12658 2.12693 2.08042 2.07583 2.08527 2.11461 2.08330 2.10450 2.08359 2.09509 1.87740 1.90664 1.90457 1.89880 1.89955 1.97445 2.11950 2.12214 2.04117 2.15428 2.13009 1.99882 1.90053 1.90008 1.99212 1.86957 1.89892 1.89884 -2.96920 -0.69515 -0.66832 1.60573 1.34116 -2.66798 2.70906 -0.41206 0.33396 -2.78715 -1.71982 1.44225 -0.09275 3.07217 0.14522 -1.91308 2.20328 0.08896 -3.07591 -0.14377 1.91959 -2.20507 2.63815 0.50064 -0.00291 3.13274 3.14063 -0.00690 0.00171 -3.13977 3.14134 -0.00014 3.07308 -0.03822 -3.12252 0.00170 -0.00258 3.12164 3.12200 -0.00106 0.00194 -3.12113 0.00213 -3.11778 3.12179 0.00189 3.12094 -0.02156 0.00529 -3.13721 -3.12055 0.02082 -0.00459 3.13678 -0.00962 3.13285 3.12331 -0.01740 0.00718 -3.13851 -3.12593 0.01156 0.01253 3.12518 -3.13759 -0.02494 -0.00203 3.14107 -3.12610 0.01699 0.00331 -3.13709 3.12619 -0.01421 -3.14057 -0.00046 0.00714 -3.13593 3.13952 -0.00328 -0.00785 3.13254 0.00007 -3.13744 -3.14130 0.00438 1.02003 -1.01274 -3.13774 -2.12167 2.12875 0.00375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.006606 0.001526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.943960e-08 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 1 1 1 1 2 2 3 3 6 7 7 8 8 8 9 10 10 11 11 12 13 13 13 14 15 15 16 16 17 17 18 18 19 20 21 22 22 23 24 25 25 25 4 5 7 10 11 22 12 22 24 9 35 17 24 37 23 15 16 12 14 18 14 19 23 26 20 27 21 28 20 21 19 29 30 31 32 33 34 36 25 38 39 40 1.6287 1.6265 1.9582 1.8671 1.4176 1.4844 1.4123 1.4912 1.2638 1.3676 1.0485 1.4196 1.4029 1.0224 1.3219 1.4032 1.4051 1.417 1.3886 1.3967 1.434 1.4238 1.4635 1.092 1.4097 1.0944 1.4054 1.0941 1.4234 1.4249 1.4188 1.0925 1.096 1.0909 1.0969 1.1051 1.1015 1.1078 1.5261 1.1035 1.1035 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 7 11 12 1 1 9 17 17 24 7 1 1 15 2 2 12 3 3 11 14 14 19 11 11 13 10 10 20 10 10 21 8 8 20 12 12 19 13 13 18 15 15 17 16 16 17 2 2 2 3 3 33 9 9 13 6 6 8 24 24 24 38 38 39 1 1 1 1 1 1 2 3 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 5 7 10 7 10 10 22 22 9 35 35 24 37 37 23 15 16 16 12 14 14 11 18 18 19 23 23 13 26 26 20 27 27 21 28 28 20 21 21 19 29 29 18 30 30 17 31 31 17 32 32 3 33 34 33 34 34 13 36 36 8 25 25 38 39 40 39 40 40 122.3437 101.1757 109.885 111.8715 108.4438 100.9318 105.6415 105.394 112.0283 104.6735 119.0074 128.6509 115.3697 115.9793 120.6032 118.6185 118.0015 123.3688 110.0861 127.4905 122.4099 110.5967 127.6072 121.7828 120.3208 120.9317 118.7457 116.9153 122.8712 120.2135 118.7184 120.2349 121.039 117.742 120.6489 121.6003 122.8168 117.0693 120.113 116.7052 121.4509 121.8439 121.8637 119.1993 118.9366 119.4772 121.1574 119.3653 120.579 119.3812 120.0397 107.5696 109.2418 109.1248 108.793 108.8356 113.1258 121.4379 121.5898 116.9509 123.432 122.0411 114.527 108.8899 108.8652 114.1464 107.1136 108.8035 108.7932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 10 10 4 4 5 5 7 7 22 22 11 11 11 22 22 12 12 12 1 35 24 24 37 37 17 17 37 37 7 7 1 1 16 16 1 1 15 15 2 2 14 14 2 2 12 12 3 3 11 11 19 19 23 23 14 14 23 23 14 14 19 19 10 10 27 27 10 10 28 28 8 8 21 21 8 8 20 20 12 12 29 29 6 6 6 8 8 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 24 24 24 24 24 7 7 7 7 7 7 10 10 10 10 10 10 11 11 22 22 22 12 12 22 22 22 9 9 17 17 17 17 24 24 24 24 23 23 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 18 18 18 18 14 14 14 14 19 19 19 19 23 23 23 23 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 19 19 19 19 25 25 25 25 25 9 35 9 35 9 35 15 16 15 16 15 16 12 14 3 33 34 11 18 2 33 34 23 23 20 21 20 21 6 25 6 25 13 36 20 27 20 27 21 28 21 28 3 18 3 18 13 26 13 26 19 29 19 29 11 26 11 26 18 30 18 30 9 36 9 36 17 31 17 31 17 32 17 32 15 31 15 31 16 32 16 32 13 30 13 30 38 39 40 38 39 -170.0784 -39.7858 -38.2469 92.0457 76.8877 -152.8196 155.2106 -23.6146 19.127 -159.6981 -98.5425 82.6324 -5.2636 176.0591 8.2404 -109.6921 126.16 5.047 -176.2729 -8.1572 110.0653 -126.2638 151.1727 28.7069 -0.1641 179.4962 179.9515 -0.3883 0.116 -179.8653 179.9998 0.0185 176.0835 -2.1862 -178.9056 0.1001 -0.1477 178.858 178.8768 -0.0623 0.1117 -178.8273 0.1215 -178.6484 178.8784 0.1084 178.8286 -1.2252 0.3001 -179.7537 -178.8071 1.1806 -0.2606 179.7271 -0.5473 179.505 178.9526 -0.9951 0.4103 -179.8247 -179.1005 0.6646 0.7355 179.082 -179.7568 -1.4103 -0.1151 179.9746 -179.1125 0.9772 0.187 -179.7435 179.1154 -0.8151 -179.944 -0.0321 0.4057 -179.6823 179.8842 -0.1858 -0.4459 179.4841 0.0019 -179.7638 -179.9858 0.2486 58.3069 -58.1545 -179.908 -121.7115 121.8271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 346.25329999999974 AuxInfo=1/0/N:25,19,20,21,15,16,18,14,23,22,24,13,17,10,12,11,9,8,7,6,4,5,3,2,1/E:(3,4)(5,6)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1,22.1/rA:40SOOO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s7;s1;s2;s3s11;;s11s13;s10;s10;s8;s12;s13s18;s15s17;s16s17;s2s3;s9s13;s6s8;s24;s14;s15;s16;s18;s19;s20;s21;s22;s22;s7;s23;s8;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.477711 0.000000 8.927396 2.409925 0.000000 1.450130 8.874837 10.210797 0.000000 1.450386 7.214906 8.850785 2.517104 0.000000 6.882268 7.203534 9.202598 7.793892 7.037475 0.000000 1.702987 6.642946 7.729184 2.576113 2.571191 7.394545 0.000000 5.930376 8.150119 9.887918 6.503146 6.524941 2.357689 6.489490 0.000000 2.680905 5.192899 6.331624 3.884123 3.054818 6.882696 1.452621 6.371022 0.000000 1.768455 7.189822 8.816708 2.593578 2.609775 5.247635 2.689898 4.161922 3.128960 0.000000 6.730894 1.361019 2.273337 8.062543 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1.484416 1.491169 10.336970 8.320875 9.264136 7.927293 10.155341 6.561780 8.780138 2.312531 2.310057 4.661445 3.672998 8.036855 9.798652 9.472969 3.680293 4.648822 8.421237 10.110053 0.000000 3.988724 5.029174 5.659236 5.033995 4.283933 8.542258 2.336384 8.005399 1.321919 4.761911 3.760351 4.261003 1.463492 2.521024 5.072277 5.575638 6.786291 3.803347 2.484636 6.125949 6.540952 6.060513 0.000000 7.070903 8.717150 10.902266 7.936227 7.548040 1.263789 7.738125 1.402895 7.687100 5.227406 8.945881 10.263052 9.042352 8.235741 4.474567 4.990085 2.543820 10.932716 10.348673 3.068832 3.776092 10.060712 8.761207 0.000000 8.476991 9.944201 12.081965 9.227984 9.035033 2.443916 9.092391 2.464704 9.078776 6.614311 10.228895 11.507073 10.381243 9.581921 5.967345 6.186430 3.844427 12.189566 11.643692 4.571719 4.851985 11.224118 10.117229 1.526137 0.000000 4.630129 2.851690 4.508598 6.161721 4.413700 6.719337 3.881893 6.902799 2.589472 4.621572 2.183222 3.460936 2.196510 1.091969 4.121758 5.685448 5.874341 3.988843 3.467421 4.857037 6.230727 4.233752 2.753511 7.257737 8.645478 0.000000 2.931752 5.927001 7.981506 4.412040 2.636497 4.712083 3.889440 4.673982 3.652184 2.170951 5.701349 7.028351 5.278273 4.647676 1.094379 3.453455 3.448283 7.488951 6.693946 2.185412 3.925897 7.392199 4.834191 5.175207 6.698654 3.596733 0.000000 2.926193 9.064742 10.636460 2.698323 4.418014 6.429425 3.574193 4.612000 4.576401 2.176859 8.378803 9.409595 6.897262 7.054687 3.455859 1.094130 3.459610 9.331759 8.124880 3.947841 2.187171 10.482366 5.730600 5.941967 7.034495 6.317348 4.343166 0.000000 8.567287 4.498704 2.834869 9.684833 8.437100 11.512955 7.019666 11.583271 5.872047 9.151531 3.453328 2.176395 3.480395 3.989362 9.041746 10.000356 10.622117 1.092463 2.200449 9.819661 10.702880 4.224029 4.684262 11.972632 13.202402 5.081274 8.571672 10.276789 0.000000 6.609179 5.278510 4.672340 7.498243 6.740675 10.755357 4.890661 10.384239 4.001725 7.432226 3.877317 3.392694 2.179729 3.465801 7.654961 8.178320 9.271762 2.172318 1.096018 8.609261 9.071373 5.685973 2.682324 11.034185 12.318481 4.365019 7.328229 8.266402 2.525670 0.000000 5.005791 6.681859 8.947902 6.221599 5.098839 2.173665 5.794574 2.738370 5.557527 3.420088 6.833049 8.222075 6.913096 6.039952 2.183720 3.944757 2.176848 8.900018 8.290878 1.090852 3.451455 8.116509 6.670002 2.771105 4.286454 4.972581 2.538476 5.038599 9.983381 9.025324 0.000000 4.980682 9.576263 11.378812 5.122598 6.193400 4.897201 5.567585 2.638845 6.189295 3.403657 9.183755 10.328448 8.206708 8.034933 3.928871 2.165886 2.190550 10.491761 9.474738 3.461507 1.096925 11.006758 7.332107 4.038579 4.810795 7.185102 5.022774 2.517029 11.474356 9.791061 4.355915 0.000000 9.186117 2.122712 2.122854 10.726778 8.507296 9.722469 8.445080 10.743797 7.087307 9.245730 2.981354 2.977197 5.254163 4.264223 8.445947 10.356532 10.031107 4.269557 5.241909 8.883331 10.709741 1.105082 6.619991 10.603839 11.804045 4.758573 7.691429 11.059218 4.745450 6.254429 8.524630 11.655616 0.000000 9.512564 2.118542 2.120733 11.043874 9.110372 9.255367 8.614187 10.246328 7.264383 9.300109 3.095953 3.091325 5.424894 4.406727 8.501934 10.233776 9.701420 4.410842 5.410452 8.721628 10.411270 1.101510 6.806254 10.048296 11.103594 4.885925 7.937115 10.955489 4.870694 6.430959 8.344796 11.258110 1.841383 0.000000 2.444253 7.358116 8.240743 2.745940 3.379970 8.744583 1.048525 7.668965 2.088207 3.787313 6.224738 6.851225 4.059881 4.877181 4.737639 4.327376 6.319707 6.353888 4.975057 5.947960 5.618307 8.527832 2.608254 8.720373 10.056682 4.664812 4.796577 4.065876 7.148299 4.828235 6.797890 6.281506 9.012983 9.271182 0.000000 4.421952 5.949508 6.252289 5.155423 4.862740 9.491281 2.609248 8.774857 2.123408 5.403128 4.604966 4.841203 2.199673 3.495914 5.920267 6.071037 7.542082 4.081169 2.663278 7.002760 7.123438 6.848885 1.107783 9.623885 10.946534 3.847930 5.758784 6.033580 4.771644 2.386621 7.629522 7.823179 7.410095 7.601499 2.453618 0.000000 6.535626 9.573641 11.580314 7.039044 7.411190 3.222308 7.145459 1.022419 7.416969 4.701289 9.508280 10.746132 9.092601 8.585335 4.521654 3.932526 2.074674 11.174689 10.382840 3.377318 2.529718 10.965670 8.528784 2.066416 2.528237 7.661110 5.505675 4.639167 12.187528 10.891306 3.743032 2.291890 11.602568 11.035742 8.019549 9.213750 0.000000 9.061712 9.721010 11.800636 9.912856 9.597619 2.754053 9.497138 3.193759 9.355307 7.215298 10.092866 11.325308 10.428774 9.570569 6.496689 6.852915 4.502609 12.064639 11.625487 5.105922 5.550369 10.918366 10.298266 2.153454 1.103534 8.695031 7.161360 7.718050 13.045680 12.339977 4.710698 5.538194 11.533423 10.694601 10.487556 11.149280 3.304269 0.000000 9.053826 10.579442 12.791933 9.789977 9.492403 2.752731 9.838049 3.194189 9.833919 7.213558 10.940507 12.255695 11.171969 10.316232 6.495524 6.849909 4.501889 12.991605 12.464058 5.104928 5.546868 11.854256 10.914248 2.153115 1.103506 9.341627 7.156499 7.710474 14.021349 13.166457 4.710288 5.532201 12.361034 11.739777 10.798344 11.771515 3.305378 1.775445 0.000000 8.612572 10.615722 12.678176 9.195425 9.341708 3.366326 9.192361 2.574110 9.312036 6.751272 10.785435 12.028285 10.734639 10.057032 6.321744 6.100119 3.984499 12.611717 11.984183 4.989361 4.704198 11.913899 10.358704 2.219300 1.103692 9.144070 7.171308 6.820845 13.609537 12.583005 4.926297 4.415941 12.546507 11.809147 10.108197 11.108778 2.183316 1.794737 1.794598 0.000000 0.2249733 0.0952880 0.0717832 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= 269 269 269 269 269 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 17020 NPrTT= 87305 LenC2= 13056 LenP2D= 39401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.15D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 265 265 265 265 265 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1554.60368658100 -1554.34476646939 0.258920111612 -1555.04451917356 -0.699752704176 -1555.14161635149 -0.097097177930 -1555.28714661206 -0.145530260562 -1555.30651444276 -0.019367830705 -1555.30947196215 -0.002957519388 -1555.30993329422 -0.000461332075 -1555.31002049450 -0.000087200276 -1555.31002687620 -0.000006381701 -1555.30984495392 0.000181922278 -1555.30984427728 0.000000676640 -1555.30984560263 -0.000001325350 -1555.30984580697 -0.000000204338 -1555.30984586738 -0.000000060409 -1555.30984587339 -0.000000006014 -1555.30984587380 -0.000000000412 -1555.30984587385 -0.000000000044 -1555.30984587383 0.000000000022 -1555.30984587 19 1.551750671476e+03 -8.116543877212e+03 2.775852223841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 983040000 MDV= 116802547 LenX= 116802547 LenY= 116719162 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.68497291e-02 1.89863487e+00 -2.85579799e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 8 8 8 8 8 7 7 7 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 0.025210315 0.099615953 -0.056267806 -0.002911269 0.014193282 0.013199473 0.015191532 0.012198205 -0.000301393 -0.093724293 -0.135917412 -0.071824006 0.047062531 0.000848824 0.165326093 0.031606879 -0.000289086 0.039743390 0.061865667 0.020038519 -0.024048530 -0.003578494 0.004065944 -0.003019592 -0.031072380 -0.023561089 0.006182300 -0.008288434 0.018025945 -0.002300201 -0.036465671 -0.034833554 -0.003776139 0.008380417 -0.030766471 -0.030049632 -0.010398203 -0.014164443 -0.004703323 -0.005067848 0.013695974 0.014030109 0.003634422 0.008872900 0.006030410 -0.009480930 -0.001157179 -0.014978857 0.000813571 0.013390136 0.006153049 0.008879016 -0.005098876 -0.009921364 0.000343288 -0.006714619 -0.005969886 0.016696378 -0.005092238 0.019585869 -0.004860067 -0.008303047 -0.009550913 0.025805914 0.063256481 0.034017676 0.007992487 -0.008257770 -0.014023862 -0.026993521 0.002022935 -0.033384174 -0.003570519 0.003750653 -0.002444661 -0.005510637 -0.002730761 0.001547639 0.002974024 -0.003845942 0.004210527 -0.000874669 -0.007261006 -0.000506424 0.005531146 0.001011762 -0.002731256 -0.000732495 -0.004651413 -0.003047927 -0.004474632 0.010140892 -0.001828408 -0.004400181 0.001105047 -0.004859715 0.003910636 -0.001623196 0.005483195 -0.001982552 0.005676254 -0.003526893 -0.003206270 -0.006003328 0.000739199 0.002998752 -0.000302407 -0.001661707 -0.003076532 0.002967593 -0.002575018 -0.000699173 0.002888222 -0.008298196 0.000920141 0.002323738 0.001928208 -0.008448345 0.000484579 -0.002577254 0.165326093 0.029101459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1555.40632342574 -1555.40633548495 -0.000012059204 -1555.40633534551 0.000000139435 -1555.40633549866 -0.000000153150 -1555.40633550382 -0.000000005161 -1555.40633550915 -0.000000005331 -1555.40633550927 -0.000000000121 -1555.40633550931 -0.000000000032 -1555.40633550930 0.000000000009 -1555.40633551 9 1.549064840346e+03 -7.947099642147e+03 2.693382300995e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 983040000 MDV= 116802547 LenX= 116802547 LenY= 116719162 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.295149 -18.821626 -18.817568 -18.770835 -18.768673 -18.757476 -14.067256 -14.066013 -14.048625 -10.029659 -10.024995 -9.984547 -9.981010 -9.978845 -9.961340 -9.952287 -9.942416 -9.939227 -9.937807 -9.931829 -9.925787 -9.925382 -9.922495 -9.922202 -9.918796 -7.886806 -5.906783 -5.904815 -5.903866 -1.037771 -0.977833 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0.233193 0.238135 0.242661 0.247819 0.252063 0.255931 0.258879 0.264106 0.277306 0.284553 0.286981 0.294444 0.304492 0.306730 0.309073 0.313477 0.323407 0.325551 0.330304 0.337540 0.340804 0.350110 0.354213 0.354568 0.360473 0.368741 0.371770 0.375140 0.377983 0.382746 0.389746 0.394917 0.400472 0.408008 0.410553 0.416898 0.419612 0.422790 0.426839 0.431142 0.440237 0.442988 0.450923 0.466609 0.478063 0.481759 0.488026 0.490471 0.507082 0.518676 0.541670 0.552409 0.556761 0.560453 0.583174 0.593572 0.601662 0.603071 0.608699 0.613702 0.615552 0.634658 0.636874 0.639627 0.654434 0.680915 0.686668 0.702595 0.711015 0.728206 0.742204 0.746611 0.754113 0.758544 0.767295 0.781638 0.791531 0.801485 0.806508 0.808295 0.817908 0.821420 0.831273 0.841905 0.849933 0.891720 0.913785 0.919908 0.925904 0.930425 0.932262 0.950116 0.965734 0.971583 0.979398 0.987825 1.007504 1.028842 1.035652 1.037432 1.039618 1.061217 1.068485 1.086132 1.091638 1.126859 1.127939 1.149832 1.174014 1.195148 1.201683 1.214625 1.225583 1.292244 1.333725 1.366229 1.381395 1.410148 1.437538 1.456420 1.487338 1.563613 1.665625 1.730642 1.746817 5.068728 5.079556 5.135022 7.396675 22.249969 22.261393 22.388716 22.446522 22.497566 22.522244 22.549681 22.550186 22.572406 22.592037 22.603491 22.645370 22.691574 22.700794 22.752053 22.766307 31.378186 31.469342 31.508109 41.432286 41.440120 41.519162 41.523549 41.534115 191.638368 121.097961 29.116344 29.116324 29.118696 29.118910 29.117312 22.044676 22.047894 22.046581 15.958849 15.959605 15.957203 15.954170 15.953800 15.953025 15.954557 15.954631 15.954644 15.954342 15.955330 15.954249 15.955054 15.955510 15.955087 15.953784 18.406380 17.468347 17.474782 17.476454 2.309060 2.498375 2.453944 2.816779 2.172705 2.105797 2.856098 1.608270 1.584962 1.948263 1.760571 1.624028 1.786921 1.762210 1.676786 2.062759 1.951986 1.589246 1.757722 1.688504 1.916150 1.724834 1.622492 1.290392 1.501851 1.662649 1.684627 1.357696 1.448633 1.597380 1.705970 1.952513 1.538510 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80.048736 105.854454 105.853653 105.844759 105.846787 105.839033 495.403947 1.549064840346D+03 PT92552.100S Mon Jan 8 20:48:37 2018 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 S O O O O O N N N 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 1.175727 -0.211878 -0.207051 -0.558784 -0.520998 -0.215293 -0.644593 -0.441312 0.032184 -0.150274 0.207352 0.160101 0.537043 -0.501562 -0.216766 -0.226418 0.520194 -0.334406 -0.409985 -0.344059 -0.433482 -0.260308 -0.341608 0.214507 -0.813002 0.290949 0.285584 0.277343 0.258191 0.238765 0.319686 0.235821 0.241823 0.240716 0.324517 0.210315 0.314244 0.238224 0.271396 0.237096 0.00000 -18.75748 -14.06726 -14.06601 -14.04863 -10.02966 -10.02499 -9.98455 -9.98101 -9.97885 -9.96134 -9.95229 -9.94242 -9.93923 -9.93781 -9.93183 -9.92579 -9.92538 -9.92250 -9.92220 -9.91880 -7.88681 -5.90678 -5.90481 -5.90387 -1.03777 -0.97783 -0.97277 -0.95448 -0.93426 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74108 1.22730 0.97866 1.00416 1.15099 0.59131 1.79726 1.79723 1.79566 0.20952 0.20865 0.20902 0.69775 0.70764 0.68510 0.46362 0.41213 0.36850 1.13242 0.85925 0.95449 0.90916 1.06005 1.07584 1.26997 0.27623 0.29086 0.43419 1.13242 0.85925 0.95497 0.90881 1.15244 1.04458 1.20730 0.37456 0.24859 0.37425 1.13287 0.85888 0.98090 1.01497 1.09836 0.98000 1.17980 0.43806 0.37117 0.48284 1.13289 0.85886 0.98354 1.01446 1.14951 1.23879 0.86417 0.46185 0.49942 0.30577 1.13252 0.85919 0.97408 0.86269 1.07224 1.27835 1.02762 0.32433 0.42835 0.28515 1.15977 0.83052 0.86377 0.88767 0.96893 0.95210 0.98423 0.23917 0.18155 0.41294 1.15917 0.83109 0.82670 0.74292 1.06570 0.98682 1.06249 0.33059 0.13861 0.31055 1.15979 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0.89392 0.86599 0.22747 0.07440 0.19988 1.17462 0.81398 0.77795 0.62077 0.67033 0.89489 0.92655 0.05771 0.11055 0.15531 1.17437 0.81412 0.76469 0.52296 0.85375 0.90885 0.83372 0.03339 0.22198 0.23709 1.17459 0.81417 0.79616 0.24145 0.81907 0.84400 0.80217 0.08930 0.10050 0.08820 1.17419 0.81432 0.72645 0.72004 0.90387 0.91314 0.92296 0.19338 0.19816 0.21165 0.50586 0.20459 0.50586 0.20943 0.50710 0.21034 0.51064 0.23537 0.51447 0.25514 0.50236 0.17664 0.51380 0.25455 0.51386 0.24727 0.51425 0.24289 0.48573 0.22137 0.51264 0.26938 0.49624 0.19581 0.50277 0.23400 0.50273 0.23362 0.51098 0.27420 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 S O O O O O N N N 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 0.954407 -0.262449 -0.257168 -0.537856 -0.509275 -0.244526 -0.480645 -0.454642 0.008905 -0.063876 0.221384 0.175770 0.504631 -0.472589 -0.230564 -0.210555 0.501690 -0.327741 -0.394049 -0.318945 -0.422714 -0.202660 -0.364903 0.230397 -0.778149 0.289542 0.284705 0.282557 0.253991 0.230392 0.321006 0.231648 0.238874 0.242864 0.292906 0.217980 0.307954 0.263237 0.263646 0.214819 0.00000 -3.43963994e-01 1.51180524e+00 -2.10036161e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8743 3.8426 -5.3386 6.6356 -108.3742 -157.4585 -154.0532 -20.1749 19.3598 7.0818 31.5878 -17.4965 -14.0912 -20.1749 19.3598 7.0818 -122.5132 128.9267 1.4650 87.6685 142.4296 -78.0273 14.7338 29.1168 -65.8703 67.8175 -11558.7074 -5199.1924 -830.7089 -211.0121 511.7198 76.2635 -40.8046 62.8135 -11.3072 -2562.3055 -2112.0338 -1008.3948 14.1133 177.9102 126.6366 0 -1555.4063355 3.916E-9 6.361E-6 23.4847465,-13.0082525,-10.476494,-14.9995655,14.3935432,5.2651388 C01 [X(C16H15N3O5S1)] -0.343964 1.5118052 -2.1003616 @ 0.000022262 0.000009585 0.000034366 -0.000004695 0.000002308 -0.000003608 -0.000004468 0.000003147 -0.000003995 -0.000006566 -0.000013601 -0.000012337 -0.000011645 -0.000002425 -0.000021929 -0.000002867 -0.000012661 -0.000000379 0.000000111 -0.000000721 -0.000003386 0.000001293 -0.000004291 -0.000001289 -0.000000223 0.000009027 -0.000001196 -0.000007418 0.000005278 -0.000002810 0.000001228 -0.000001385 0.000003248 -0.000000290 -0.000001370 0.000004438 0.000000478 -0.000001172 0.000000559 0.000000541 0.000002358 -0.000000469 0.000002639 0.000000177 0.000000798 0.000004016 -0.000001569 -0.000002903 -0.000004546 0.000002083 -0.000005428 -0.000000478 0.000002215 0.000001698 0.000000615 0.000000189 0.000001952 0.000003604 -0.000001414 -0.000002525 -0.000001056 0.000000259 0.000002142 0.000006022 0.000002062 0.000006710 0.000001026 -0.000002872 0.000001518 0.000011256 0.000014065 0.000008968 -0.000000375 0.000020482 0.000009424 -0.000000290 -0.000000291 0.000000294 -0.000000780 -0.000001102 -0.000000908 0.000001033 -0.000000218 -0.000001657 0.000000462 0.000001645 0.000001610 0.000001192 0.000001941 0.000000248 -0.000002956 -0.000002410 0.000001885 -0.000000195 -0.000000675 -0.000000879 -0.000000831 0.000000101 0.000003973 -0.000001437 -0.000001390 0.000003962 0.000002332 -0.000002845 -0.000001812 0.000000450 0.000000727 -0.000002747 -0.000002298 -0.000000278 -0.000002008 -0.000003110 -0.000007877 -0.000006869 -0.000003898 -0.000007853 -0.000001762 -0.000000138 -0.000009229 -0.000006895 346.25329999999974 AuxInfo=1/0/N:25,19,20,21,15,16,18,14,23,22,24,13,17,10,12,11,9,8,7,6,4,5,3,2,1/E:(3,4)(5,6)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1,22.1/rA:40SOOO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s7;s1;s2;s3s11;;s11s13;s10;s10;s8;s12;s13s18;s15s17;s16s17;s2s3;s9s13;s6s8;s24;s14;s15;s16;s18;s19;s20;s21;s22;s22;s7;s23;s8;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000227012 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H15N3O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.25329999999974 0 1 AuxInfo=1/0/N:25,19,20,21,15,16,18,14,23,22,24,13,17,10,12,11,9,8,7,6,4,5,3,2,1/E:(3,4)(5,6)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1,22.1/rA:40SOOO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s7;s1;s2;s3s11;;s11s13;s10;s10;s8;s12;s13s18;s15s17;s16s17;s2s3;s9s13;s6s8;s24;s14;s15;s16;s18;s19;s20;s21;s22;s22;s7;s23;s8;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26791.inp" -scrdir="/scratch/" chk=000227012-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 000227012 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 32 16 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000129 0.000043 0.065836 0.027223 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.755227e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2149.2461496732 288 672 288 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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 0 346.25329999999974 AuxInfo=1/0/N:25,19,20,21,15,16,18,14,23,22,24,13,17,10,12,11,9,8,7,6,4,5,3,2,1/E:(3,4)(5,6)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1,22.1/rA:40SOOO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s7;s1;s2;s3s11;;s11s13;s10;s10;s8;s12;s13s18;s15s17;s16s17;s2s3;s9s13;s6s8;s24;s14;s15;s16;s18;s19;s20;s21;s22;s22;s7;s23;s8;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.443598 0.000000 8.937319 2.400716 0.000000 1.628691 8.995546 10.353095 0.000000 1.626519 6.992593 8.558564 2.851792 0.000000 7.032564 7.944470 10.220066 8.093504 7.249253 0.000000 1.958248 6.669685 7.782813 2.779153 2.975465 7.729720 0.000000 6.069233 8.751363 10.838472 6.774399 6.775110 2.349232 6.736909 0.000000 2.777437 5.322744 6.434496 3.989708 3.216927 7.501867 1.367641 6.878090 0.000000 1.867128 7.320812 9.111459 2.864869 2.837839 5.289661 2.950876 4.202528 3.449031 0.000000 6.671288 1.417600 2.326076 8.134673 6.348486 8.317952 5.641470 8.755704 4.275212 6.791238 0.000000 7.681540 2.323195 1.412329 9.041662 7.397955 9.673495 6.432461 10.040292 5.102389 7.970686 1.417007 0.000000 5.141332 3.766805 4.195968 6.361748 5.154696 8.674650 3.689765 8.483651 2.430509 5.682642 2.405651 2.798395 0.000000 5.320339 2.516711 3.645068 6.759713 5.124982 7.718554 4.258006 7.869744 2.891907 5.519471 1.388574 2.458704 1.433982 0.000000 2.822192 6.553971 8.574626 4.105614 3.103609 4.253846 3.793288 3.766834 3.811113 1.403166 6.273702 7.578376 5.668978 5.155469 0.000000 2.814916 8.349564 10.081395 3.145481 4.093944 5.386215 3.608803 3.725837 4.339134 1.405067 7.797195 8.926606 6.582402 6.526094 2.472223 0.000000 4.651368 8.019886 10.065278 5.419833 5.388237 2.986295 5.393580 1.419578 5.596526 2.784382 7.871429 9.155088 7.375723 6.857912 2.447051 2.458254 0.000000 7.603673 3.648282 2.520552 8.795540 7.460447 10.461197 6.125060 10.546376 4.911114 8.120734 2.458393 1.396745 2.484579 2.896951 7.965866 9.003553 9.572429 0.000000 6.405469 4.183376 3.752587 7.495361 6.410358 9.982791 4.819625 9.806426 3.701245 7.055818 2.781404 2.396870 1.423843 2.478944 7.090262 7.893414 8.735933 1.418785 0.000000 4.137233 6.950755 9.094852 5.248475 4.494844 2.896204 4.967809 2.496244 4.931705 2.420169 6.878712 8.224431 6.579208 5.908646 1.409740 2.854073 1.423351 8.741178 7.978807 0.000000 4.121229 8.657732 10.521314 4.527616 5.217578 4.387828 4.819124 2.426225 5.341221 2.405770 8.284767 9.474752 7.373408 7.128371 2.831959 1.405395 1.424910 9.689900 8.693639 2.468070 0.000000 8.813894 1.484416 1.491169 10.336970 8.320874 9.264137 7.927294 10.155340 6.561781 8.780138 2.312531 2.310057 4.661445 3.672998 8.036855 9.798652 9.472969 3.680293 4.648822 8.421237 10.110053 0.000000 3.988724 5.029174 5.659236 5.033995 4.283934 8.542258 2.336384 8.005399 1.321920 4.761911 3.760352 4.261003 1.463492 2.521024 5.072277 5.575638 6.786291 3.803347 2.484636 6.125949 6.540953 6.060513 0.000000 7.070903 8.717150 10.902265 7.936228 7.548040 1.263788 7.738126 1.402895 7.687100 5.227406 8.945881 10.263051 9.042352 8.235741 4.474568 4.990086 2.543820 10.932716 10.348672 3.068832 3.776093 10.060712 8.761208 0.000000 8.476991 9.944202 12.081966 9.227985 9.035033 2.443916 9.092391 2.464704 9.078776 6.614311 10.228895 11.507073 10.381243 9.581921 5.967346 6.186430 3.844428 12.189567 11.643692 4.571719 4.851985 11.224118 10.117229 1.526137 0.000000 4.630129 2.851690 4.508598 6.161721 4.413700 6.719337 3.881894 6.902799 2.589472 4.621571 2.183222 3.460936 2.196509 1.091968 4.121758 5.685448 5.874341 3.988842 3.467420 4.857037 6.230727 4.233752 2.753511 7.257737 8.645479 0.000000 2.931752 5.927001 7.981506 4.412040 2.636496 4.712083 3.889440 4.673982 3.652184 2.170951 5.701349 7.028351 5.278272 4.647676 1.094379 3.453455 3.448282 7.488951 6.693946 2.185412 3.925896 7.392199 4.834191 5.175207 6.698654 3.596733 0.000000 2.926193 9.064742 10.636459 2.698323 4.418014 6.429426 3.574193 4.612000 4.576400 2.176859 8.378803 9.409595 6.897261 7.054686 3.455859 1.094130 3.459610 9.331759 8.124879 3.947841 2.187172 10.482366 5.730600 5.941967 7.034496 6.317348 4.343165 0.000000 8.567287 4.498704 2.834869 9.684833 8.437099 11.512955 7.019667 11.583271 5.872048 9.151530 3.453328 2.176395 3.480395 3.989363 9.041746 10.000356 10.622117 1.092463 2.200449 9.819661 10.702879 4.224029 4.684262 11.972632 13.202402 5.081274 8.571672 10.276788 0.000000 6.609179 5.278510 4.672340 7.498243 6.740675 10.755358 4.890662 10.384239 4.001726 7.432227 3.877317 3.392695 2.179730 3.465802 7.654961 8.178321 9.271762 2.172318 1.096019 8.609261 9.071373 5.685974 2.682324 11.034185 12.318482 4.365020 7.328230 8.266402 2.525670 0.000000 5.005792 6.681860 8.947903 6.221599 5.098840 2.173665 5.794575 2.738370 5.557527 3.420088 6.833050 8.222075 6.913096 6.039953 2.183720 3.944758 2.176848 8.900018 8.290878 1.090852 3.451455 8.116510 6.670003 2.771105 4.286454 4.972582 2.538477 5.038600 9.983381 9.025326 0.000000 4.980683 9.576264 11.378813 5.122599 6.193401 4.897202 5.567586 2.638845 6.189295 3.403657 9.183756 10.328448 8.206708 8.034933 3.928872 2.165887 2.190550 10.491762 9.474738 3.461508 1.096926 11.006759 7.332107 4.038579 4.810795 7.185103 5.022775 2.517030 11.474357 9.791062 4.355916 0.000000 9.186118 2.122712 2.122853 10.726778 8.507296 9.722469 8.445081 10.743797 7.087308 9.245730 2.981354 2.977197 5.254163 4.264223 8.445947 10.356533 10.031107 4.269556 5.241909 8.883332 10.709741 1.105082 6.619992 10.603839 11.804046 4.758573 7.691429 11.059218 4.745449 6.254429 8.524631 11.655617 0.000000 9.512564 2.118542 2.120733 11.043874 9.110372 9.255367 8.614188 10.246328 7.264383 9.300109 3.095953 3.091325 5.424894 4.406727 8.501934 10.233776 9.701420 4.410842 5.410452 8.721628 10.411270 1.101510 6.806254 10.048296 11.103594 4.885925 7.937115 10.955489 4.870694 6.430959 8.344796 11.258111 1.841383 0.000000 2.444253 7.358116 8.240743 2.745940 3.379971 8.744584 1.048525 7.668966 2.088207 3.787313 6.224738 6.851225 4.059881 4.877182 4.737640 4.327377 6.319707 6.353888 4.975057 5.947960 5.618308 8.527833 2.608254 8.720374 10.056682 4.664812 4.796578 4.065876 7.148299 4.828235 6.797892 6.281506 9.012983 9.271182 0.000000 4.421951 5.949508 6.252289 5.155422 4.862740 9.491281 2.609248 8.774856 2.123407 5.403127 4.604966 4.841203 2.199673 3.495915 5.920266 6.071036 7.542081 4.081169 2.663279 7.002760 7.123437 6.848885 1.107782 9.623884 10.946534 3.847929 5.758784 6.033579 4.771645 2.386622 7.629522 7.823179 7.410095 7.601499 2.453617 0.000000 6.535627 9.573641 11.580314 7.039045 7.411190 3.222307 7.145460 1.022419 7.416969 4.701289 9.508281 10.746131 9.092601 8.585335 4.521654 3.932527 2.074674 11.174689 10.382840 3.377318 2.529719 10.965670 8.528784 2.066417 2.528237 7.661111 5.505675 4.639168 12.187529 10.891307 3.743032 2.291890 11.602569 11.035743 8.019550 9.213750 0.000000 9.061712 9.721011 11.800636 9.912856 9.597618 2.754053 9.497138 3.193759 9.355306 7.215298 10.092867 11.325307 10.428774 9.570569 6.496689 6.852915 4.502609 12.064639 11.625487 5.105922 5.550368 10.918366 10.298266 2.153454 1.103534 8.695031 7.161360 7.718050 13.045680 12.339977 4.710697 5.538193 11.533423 10.694601 10.487556 11.149279 3.304269 0.000000 9.053827 10.579442 12.791933 9.789978 9.492403 2.752731 9.838050 3.194190 9.833919 7.213558 10.940507 12.255694 11.171969 10.316232 6.495524 6.849910 4.501890 12.991605 12.464058 5.104928 5.546869 11.854256 10.914249 2.153115 1.103506 9.341627 7.156499 7.710474 14.021349 13.166458 4.710287 5.532202 12.361034 11.739777 10.798345 11.771515 3.305378 1.775445 0.000000 8.612573 10.615722 12.678175 9.195425 9.341708 3.366325 9.192361 2.574110 9.312036 6.751272 10.785435 12.028284 10.734639 10.057031 6.321744 6.100120 3.984499 12.611717 11.984182 4.989361 4.704198 11.913899 10.358704 2.219300 1.103691 9.144070 7.171308 6.820845 13.609537 12.583005 4.926297 4.415941 12.546507 11.809147 10.108198 11.108778 2.183316 1.794736 1.794598 0.000000 C16H15N3O5S 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 0 346.25329999999974 AuxInfo=1/0/N:25,19,20,21,15,16,18,14,23,22,24,13,17,10,12,11,9,8,7,6,4,5,3,2,1/E:(3,4)(5,6)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1,22.1/rA:40SOOO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s7;s1;s2;s3s11;;s11s13;s10;s10;s8;s12;s13s18;s15s17;s16s17;s2s3;s9s13;s6s8;s24;s14;s15;s16;s18;s19;s20;s21;s22;s22;s7;s23;s8;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2249733 0.0952880 0.0717832 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= 17020 NPrTT= 87305 LenC2= 13056 LenP2D= 39401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.15D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 265 265 265 265 265 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1554.66295359251 -1553.69225436188 0.970699230628 -1553.33582722745 0.356427134427 -1553.31882762344 0.016999604014 -1555.20393218029 -1.885104556846 -1555.11982591278 0.084106267507 -1555.33510164195 -0.215275729168 -1555.39288359412 -0.057781952173 -1555.39774666769 -0.004863073572 -1555.40541445725 -0.007667789557 -1555.40601922038 -0.000604763126 -1555.40614291367 -0.000123693292 -1555.40615033488 -0.000007421215 -1555.40636909579 -0.000218760904 -1555.40636191025 0.000007185537 -1555.40637035235 -0.000008442098 -1555.40637023225 0.000000120101 -1555.40637053987 -0.000000307628 -1555.40637059252 -0.000000052647 -1555.40637060049 -0.000000007969 -1555.40637060108 -0.000000000585 -1555.40637060119 -0.000000000111 -1555.40637060116 0.000000000027 -1555.40637060 23 1.549064774058e+03 -7.947099434372e+03 2.693382140039e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306566. IVT= 271390 IEndB= 271390 NGot= 939524096 MDV= 73286171 LenX= 73286171 LenY= 73202786 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= 41616 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878047317. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 1.30D+03 2.53D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 4.26D+02 3.36D+00. 120 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 1.99D+00 2.11D-01. 120 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 1.90D-03 3.33D-03. 108 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 4.53D-07 6.68D-05. 21 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 4.08D-11 5.31D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 6.40D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 612 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 384.507 26.365 315.581 2.734 27.119 164.484 711.326 140.957 653.956 9.701 95.622 384.816 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3925.100S Mon Jan 8 21:13:11 2018 -88.29515 -18.82163 -18.81757 -18.77084 -18.76868 -18.75748 -14.06725 -14.06602 -14.04860 -10.02966 -10.02499 -9.98454 -9.98101 -9.97885 -9.96135 -9.95228 -9.94241 -9.93923 -9.93781 -9.93183 -9.92579 -9.92538 -9.92250 -9.92220 -9.91880 -7.88681 -5.90678 -5.90482 -5.90387 -1.03777 -0.97783 -0.97277 -0.95448 -0.93426 -0.88747 -0.88325 -0.80786 -0.80176 -0.75964 -0.72964 -0.70929 -0.70477 -0.69564 -0.68666 -0.64249 -0.63133 -0.59859 -0.59014 -0.57540 -0.57021 -0.55160 -0.53956 -0.51374 -0.49513 -0.48851 -0.47691 -0.47065 -0.46598 -0.45343 -0.44793 -0.44055 -0.43091 -0.42461 -0.41914 -0.40704 -0.40425 -0.39545 -0.39395 -0.38957 -0.37845 -0.37722 -0.37309 -0.36891 -0.36345 -0.35748 -0.35499 -0.33816 -0.33554 -0.32961 -0.32015 -0.31926 -0.29773 -0.29429 -0.27250 -0.25639 -0.25378 -0.24599 -0.24483 -0.23956 -0.23395 -0.22462 -0.22362 -0.21366 -0.18528 -0.11087 -0.08561 -0.07419 -0.06439 -0.04610 -0.04339 -0.01352 -0.00190 0.00582 0.01633 0.01921 0.02856 0.04438 0.06033 0.07080 0.07696 0.08163 0.09426 0.09692 0.09714 0.10143 0.11227 0.12191 0.12516 0.12929 0.13552 0.14757 0.15143 0.15173 0.15692 0.17228 0.17553 0.17922 0.18040 0.18911 0.19230 0.21191 0.21531 0.22654 0.23098 0.23319 0.23813 0.24266 0.24783 0.25207 0.25592 0.25887 0.26407 0.27731 0.28454 0.28695 0.29442 0.30451 0.30673 0.30909 0.31347 0.32339 0.32553 0.33030 0.33753 0.34081 0.35009 0.35421 0.35455 0.36047 0.36874 0.37177 0.37515 0.37798 0.38275 0.38975 0.39490 0.40047 0.40799 0.41054 0.41689 0.41960 0.42283 0.42680 0.43113 0.44027 0.44299 0.45093 0.46659 0.47805 0.48175 0.48802 0.49045 0.50709 0.51867 0.54171 0.55240 0.55676 0.56044 0.58316 0.59357 0.60167 0.60308 0.60870 0.61370 0.61555 0.63467 0.63691 0.63965 0.65444 0.68092 0.68668 0.70260 0.71101 0.72821 0.74220 0.74661 0.75411 0.75855 0.76729 0.78164 0.79155 0.80146 0.80651 0.80828 0.81790 0.82141 0.83126 0.84191 0.84994 0.89172 0.91378 0.91990 0.92591 0.93043 0.93225 0.95011 0.96574 0.97157 0.97940 0.98782 1.00753 1.02884 1.03565 1.03743 1.03961 1.06119 1.06846 1.08611 1.09163 1.12685 1.12793 1.14983 1.17402 1.19514 1.20165 1.21462 1.22558 1.29225 1.33370 1.36623 1.38139 1.41015 1.43755 1.45645 1.48734 1.56362 1.66561 1.73063 1.74683 5.06871 5.07956 5.13502 7.39668 22.24997 22.26139 22.38871 22.44652 22.49757 22.52224 22.54968 22.55018 22.57241 22.59203 22.60349 22.64537 22.69157 22.70079 22.75205 22.76630 31.37819 31.46935 31.50813 41.43228 41.44012 41.51916 41.52354 41.53411 191.63837 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 S O O O O O N N N 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 0.954408 -0.262416 -0.257131 -0.537823 -0.509275 -0.244459 -0.480706 -0.454430 0.008947 -0.064141 0.221369 0.175824 0.504634 -0.472701 -0.230378 -0.210509 0.501681 -0.327786 -0.393969 -0.319074 -0.422640 -0.202759 -0.364761 0.230209 -0.778184 0.289539 0.284659 0.282577 0.254002 0.230366 0.321036 0.231654 0.238891 0.242881 0.292902 0.217939 0.307918 0.263244 0.263636 0.214827 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 S O O O O O N N N C C C C C C C C C C C C C C C C 0.954408 -0.262416 -0.257131 -0.537823 -0.509275 -0.244459 -0.187805 -0.146512 0.008947 -0.064141 0.221369 0.175824 0.504634 -0.183163 0.054281 0.072068 0.501681 -0.073784 -0.163604 0.001962 -0.190985 0.279013 -0.146823 0.230209 -0.036477 0.00000 -4.91484605e-01 1.40983962e+00 -2.14143780e+00 3.84506983e+02 2.63648264e+01 3.15581364e+02 2.73404079e+00 2.71188859e+01 1.64484409e+02 -2.7857 -0.0021 -0.0017 -0.0008 2.4879 4.8293 6.5310 14.5894 25.3921 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.6350 14.3969 25.3370 39.6560 46.6184 54.8934 58.3234 74.3494 76.4121 94.7667 105.8601 137.6581 158.1424 168.4011 184.8437 205.6464 210.7458 216.8273 238.5509 285.8546 308.4049 315.4447 342.6132 352.1765 369.8755 385.3702 411.8206 415.4957 417.9960 437.0116 456.0300 508.8079 529.2290 548.9112 566.5355 597.5259 609.0096 617.7036 618.8246 651.7044 674.5533 679.4538 721.7100 730.2323 748.1807 774.9485 801.0647 808.2003 810.0083 825.2410 830.4436 840.8281 873.5117 895.8041 915.3057 929.8877 935.0427 938.6198 950.9576 958.8658 978.4217 986.8348 995.6348 1003.4707 1021.2185 1040.8854 1056.9010 1061.6598 1067.2594 1121.2825 1123.0206 1134.6653 1183.1643 1192.2003 1214.3061 1252.2243 1261.2448 1264.5914 1284.0365 1295.6648 1361.0308 1371.7486 1372.9239 1392.2290 1401.7876 1408.0577 1449.3595 1457.8411 1469.6633 1476.2028 1478.0762 1485.9351 1502.6780 1553.3278 1595.5889 1601.5328 1605.7977 1623.3650 1632.7725 2994.0885 2998.0404 3011.5110 3100.1595 3100.5798 3103.6405 3126.6341 3138.1143 3163.9163 3168.0038 3184.2737 3190.6259 3192.9594 3198.6251 3532.2944 6.5005 5.6118 5.0579 8.0721 3.4513 1.6224 1.7752 3.8899 5.1686 7.7384 7.6653 5.5556 9.0705 7.7097 8.6359 3.5020 6.5424 6.6048 6.8978 5.9677 5.9764 8.1332 5.8794 6.5966 4.8172 4.8902 4.8655 3.6298 5.7149 3.3092 5.9463 4.3952 2.9033 4.3528 5.9495 3.1144 4.5903 4.9441 6.9678 1.1939 5.8042 9.2030 4.2855 3.2511 2.5432 4.4232 4.7484 1.3879 6.6470 5.2630 1.4326 9.3003 1.4211 1.3780 1.5252 6.2917 2.6966 1.7038 11.6914 1.4005 4.3822 4.1881 1.7077 1.3455 4.1735 1.6396 2.4549 3.8084 1.4767 1.3034 1.0472 1.4049 1.1259 1.8120 3.4128 1.3053 3.2932 1.9283 1.2343 1.4029 1.4974 2.1696 3.2756 1.2258 2.6561 4.7478 1.0447 4.0822 1.1453 2.1528 2.8493 1.2939 2.2741 6.2076 6.8268 5.8079 7.7428 7.9872 4.8963 1.0875 1.0363 1.0571 1.0987 1.1000 1.1147 1.0902 1.0900 1.0914 1.0954 1.0953 1.0935 1.0738 1.0953 1.0768 0.0001 0.0007 0.0019 0.0075 0.0044 0.0029 0.0036 0.0127 0.0178 0.0409 0.0506 0.0620 0.1337 0.1288 0.1738 0.0873 0.1712 0.1830 0.2313 0.2873 0.3349 0.4768 0.4066 0.4820 0.3883 0.4279 0.4862 0.3692 0.5883 0.3724 0.7286 0.6704 0.4791 0.7727 1.1251 0.6551 1.0031 1.1115 1.5721 0.2988 1.5561 2.5032 1.3152 1.0214 0.8388 1.5650 1.7953 0.5341 2.5695 2.1118 0.5821 3.8740 0.6389 0.6515 0.7529 3.2054 1.3891 0.8844 6.2293 0.7586 2.4717 2.4030 0.9974 0.7982 2.5644 1.0466 1.6157 2.5291 0.9910 0.9655 0.7781 1.0657 0.9286 1.5174 2.9649 1.2060 3.0865 1.8169 1.1990 1.3876 1.6342 2.4053 3.6377 1.3999 3.0751 5.5460 1.2930 5.1117 1.4575 2.7641 3.6677 1.6833 3.0254 8.8247 10.2402 8.7769 11.7633 12.4016 7.6908 5.7440 5.4882 5.6487 6.2216 6.2304 6.3266 6.2790 6.3240 6.4371 6.4774 6.5437 6.5589 6.4503 6.6027 7.9159 1.1729 0.2518 5.0153 0.7604 0.6917 8.7354 7.9147 2.4983 5.7518 0.2997 3.5465 6.4934 6.2270 1.2645 15.8537 23.6602 6.8436 3.0864 5.4106 6.4034 55.0905 5.1907 58.7203 6.3443 2.0712 7.0541 7.4063 4.2270 26.6343 7.9810 61.9415 80.5965 53.5541 58.5828 23.9057 1.5684 12.0695 0.2999 2.8034 55.6154 1.0386 2.8768 2.1803 1.0919 215.6180 133.4243 43.4137 54.6179 69.4374 27.8350 30.9237 35.0881 47.0542 1.3967 41.2219 6.8364 29.2079 20.8388 39.9566 1.8277 135.1705 6.0956 15.3207 2.2148 4.7945 15.1660 56.8447 23.7113 5.7694 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