Gaussian 09 GINC-KIMIK2032 CBGUSER 000185213 EM64L-G09RevD.01 10-Oct-2017 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 230.22089999999992 0 1 AuxInfo=1/0/N:17,8,11,16,15,13,14,9,10,5,6,4,7,12,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.1/rA:38SO1NCCCC3CC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s7;s7;s3;s1s2s3;s9;s10;s13s14;s1;s16;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s11;s11;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13899.inp" -scrdir="/scratch/" chk=000185213.chk nprocshared=4 mem=7GB #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 000185213 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 13 13 14 14 15 16 16 16 17 17 17 12 16 12 6 11 12 5 7 8 18 6 19 20 21 22 9 10 23 24 25 13 26 14 27 28 29 30 15 31 15 32 33 17 34 35 36 37 38 1.8098 1.8299 1.214 1.4898 1.4796 1.3765 1.5448 1.5168 1.5329 1.1241 1.5358 1.1068 1.1078 1.1118 1.1193 1.4039 1.4027 1.0974 1.0949 1.0951 1.3966 1.0957 1.3978 1.0875 1.1051 1.1023 1.1069 1.3988 1.0886 1.3981 1.088 1.0871 1.5104 1.1142 1.1062 1.0982 1.0995 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 11 5 5 5 7 7 8 4 4 4 6 6 19 3 3 3 5 5 21 4 4 9 4 4 4 23 23 24 7 7 13 7 7 14 3 3 3 28 28 29 1 1 2 9 9 15 10 10 15 13 13 14 1 1 1 17 17 34 16 16 16 36 36 37 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 11 12 12 7 8 18 8 18 18 6 19 20 19 20 20 5 21 22 21 22 22 9 10 10 23 24 25 24 25 25 13 26 26 14 27 27 28 29 30 29 30 30 2 3 3 15 31 31 15 32 32 14 33 33 17 34 35 34 35 35 36 37 38 37 38 38 101.3856 117.6955 119.6469 121.528 110.2556 110.7974 108.1111 111.4892 108.4564 107.6045 112.5222 109.4968 109.6273 110.2807 109.0615 105.6176 112.9097 108.2129 108.2307 110.4031 110.3193 106.5277 119.1867 121.4732 119.3354 110.7432 112.3025 111.3009 107.2034 107.395 107.664 120.2649 119.8139 119.919 120.243 120.0554 119.7013 111.9925 110.6831 110.4526 107.6376 108.6099 107.3006 120.7782 113.5018 125.669 120.2192 119.7631 120.0177 120.2294 119.8313 119.9393 119.7061 120.1368 120.1571 108.4087 109.4145 107.7138 111.8443 112.2522 107.1029 112.5803 112.0912 110.8406 107.1367 107.0115 106.857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 12 12 12 11 11 11 12 12 12 6 6 6 12 12 12 6 6 11 11 7 7 7 8 8 8 18 18 18 5 5 8 8 18 18 5 5 5 7 7 7 18 18 18 4 4 4 19 19 19 20 20 20 4 4 10 10 4 4 9 9 7 7 26 26 7 7 27 27 9 9 31 31 10 10 32 32 1 1 1 34 34 34 35 35 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 12 12 16 16 16 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 2 3 17 34 35 5 21 22 5 21 22 28 29 30 28 29 30 1 2 1 2 6 19 20 6 19 20 6 19 20 9 10 9 10 9 10 23 24 25 23 24 25 23 24 25 3 21 22 3 21 22 3 21 22 13 26 13 26 14 27 14 27 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 33 36 37 38 36 37 38 36 37 38 0.843 -176.6999 -124.1007 -1.8858 114.2124 -76.4879 46.0252 161.0927 91.5526 -145.9342 -30.8667 109.6781 -10.4384 -129.1275 -58.1244 -178.241 63.07 -175.2501 7.3485 -7.6805 174.9181 -71.1249 165.8587 50.4246 164.9677 41.9513 -73.4828 47.2826 -75.7339 168.8321 103.7478 -75.4574 -132.7459 48.0489 -14.4478 166.3471 174.4944 54.6804 -66.1132 51.2963 -68.5176 170.6888 -67.5114 172.6746 51.881 -82.2544 156.4655 38.9882 40.3218 -80.9583 161.5645 155.8745 34.5944 -82.8828 -179.6911 -0.2421 -0.4688 178.9803 179.7149 -0.5092 0.5109 -179.7132 0.1325 -179.9041 -179.3159 0.6474 -0.2174 179.7581 -179.9941 -0.0186 0.1653 -179.862 -179.7979 0.1748 -0.1231 179.9043 179.9015 -0.0712 -58.9331 61.9431 -178.7573 -179.6533 -58.777 60.5225 59.9257 -179.1981 -59.8985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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= 11026 NPrTT= 54375 LenC2= 9910 LenP2D= 31387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.07D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00166 0.00180 0.00251 0.00367 0.00523 0.00627 0.00829 0.00898 0.01220 0.01441 0.02012 0.02083 0.02095 0.02107 0.02111 0.02113 0.02116 0.02119 0.02151 0.03350 0.03924 0.04736 0.05022 0.05091 0.05264 0.05343 0.05425 0.05483 0.05554 0.05691 0.05833 0.06141 0.06495 0.07066 0.07414 0.08542 0.09557 0.11807 0.12701 0.12917 0.13553 0.15290 0.15531 0.15935 0.15987 0.15999 0.16000 0.16000 0.16002 0.16013 0.16031 0.16049 0.16080 0.16105 0.16141 0.16253 0.18126 0.19616 0.21965 0.22005 0.22042 0.22865 0.23118 0.23596 0.24299 0.24756 0.24933 0.25080 0.26666 0.27815 0.28912 0.29345 0.30794 0.31145 0.31579 0.32041 0.32062 0.32483 0.32767 0.32836 0.32927 0.33038 0.33114 0.33308 0.33455 0.33534 0.33770 0.33914 0.33974 0.34113 0.34211 0.34280 0.34795 0.34986 0.35036 0.35102 0.35163 0.36330 0.41411 0.41678 0.44055 0.45153 0.45703 0.45853 0.48817 0.50553 0.88674 RFO step: Lambda=-5.08059869D-09. 1 2 0.00075184 0.00000029 0.00000019 0.00000003 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 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 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 3.57258 3.58343 2.38731 2.81380 2.78846 2.60388 2.95187 2.90010 2.92718 2.09366 2.92488 2.09585 2.09416 2.09269 2.08381 2.68217 2.68517 2.08726 2.09037 2.09025 2.67282 2.07160 2.66899 2.07308 2.09005 2.08260 2.08784 2.67069 2.07147 2.67369 2.07192 2.07121 2.89818 2.08281 2.08424 2.08635 2.08474 2.09249 1.69798 2.06039 2.08878 2.13374 1.93497 1.92587 1.87521 1.96621 1.87978 1.87800 1.98922 1.90888 1.90320 1.90557 1.89355 1.85892 1.97129 1.87779 1.87813 1.92155 1.92629 1.88599 2.10400 2.11403 2.06482 1.93909 1.95123 1.92787 1.88041 1.88842 1.87421 2.10836 2.08157 2.09307 2.11186 2.09215 2.07914 1.95636 1.89630 1.93536 1.89564 1.89060 1.88804 2.11558 1.98392 2.18368 2.10072 2.08712 2.09535 2.09755 2.09174 2.09389 2.08303 2.10103 2.09913 1.96331 1.84547 1.82158 1.94320 1.96682 1.91604 1.94824 1.92620 1.91879 1.89637 1.88829 1.88438 -0.04820 3.09357 -1.50079 0.62366 2.64467 -1.26025 0.86403 2.89245 1.85691 -2.30200 -0.27358 1.87102 -0.22398 -2.29680 -1.24547 2.94272 0.86990 -3.13374 0.00804 -0.01764 3.12413 -1.31640 2.82853 0.80211 2.77605 0.63779 -1.38863 0.73338 -1.40488 2.85189 1.75823 -1.35536 -2.35703 0.81257 -0.28875 2.88084 3.09759 0.99618 -1.08975 0.92465 -1.17676 3.02050 -1.14466 3.03711 0.95119 -1.32288 2.86089 0.78034 0.81719 -1.28223 2.92040 2.83645 0.73702 -1.34352 -3.12312 -0.00259 -0.00875 3.11178 3.12403 -0.02735 0.00983 -3.14155 0.00210 3.14104 -3.11829 0.02065 -0.00422 3.13524 -3.13610 0.00336 0.00370 -3.13822 -3.13523 0.00604 -0.00265 3.13927 3.14108 -0.00019 -1.01338 1.09743 -3.10900 -3.08128 -0.97046 1.10630 1.04017 -3.13220 -1.05545 -0.00002 0.00001 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00005 -0.00009 -0.00002 0.00001 0.00002 -0.00004 -0.00003 0.00000 0.00005 0.00002 0.00000 0.00030 0.00030 0.00080 0.00082 0.00083 0.00011 0.00010 0.00010 -0.00013 -0.00015 -0.00015 -0.00045 -0.00047 -0.00045 -0.00019 -0.00021 -0.00019 0.00023 0.00023 -0.00003 -0.00003 0.00015 0.00020 0.00018 0.00019 0.00024 0.00022 0.00018 0.00023 0.00021 0.00077 0.00068 0.00081 0.00071 0.00076 0.00066 0.00024 0.00028 0.00024 0.00021 0.00025 0.00021 0.00025 0.00029 0.00025 -0.00009 -0.00006 -0.00008 -0.00011 -0.00008 -0.00010 -0.00012 -0.00008 -0.00011 -0.00011 -0.00017 -0.00002 -0.00008 0.00011 0.00011 0.00002 0.00002 0.00001 -0.00001 0.00007 0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00010 -0.00008 -0.00010 -0.00017 -0.00015 -0.00017 -0.00019 -0.00017 -0.00019 3.57249 3.58343 2.38735 2.81379 2.78846 2.60387 2.95185 2.90009 2.92721 2.09366 2.92492 2.09584 2.09415 2.09269 2.08381 2.68216 2.68518 2.08725 2.09037 2.09025 2.67282 2.07159 2.66899 2.07308 2.09006 2.08260 2.08784 2.67068 2.07147 2.67370 2.07192 2.07121 2.89822 2.08280 2.08424 2.08634 2.08472 2.09249 1.69794 2.06039 2.08880 2.13371 1.93501 1.92592 1.87520 1.96613 1.87979 1.87800 1.98919 1.90890 1.90323 1.90553 1.89357 1.85892 1.97128 1.87776 1.87814 1.92155 1.92631 1.88601 2.10404 2.11400 2.06483 1.93907 1.95122 1.92790 1.88039 1.88842 1.87424 2.10835 2.08154 2.09309 2.11186 2.09212 2.07916 1.95639 1.89631 1.93534 1.89564 1.89060 1.88803 2.11554 1.98395 2.18370 2.10071 2.08713 2.09534 2.09754 2.09176 2.09389 2.08303 2.10103 2.09912 1.96333 1.84552 1.82149 1.94318 1.96683 1.91607 1.94820 1.92617 1.91879 1.89642 1.88831 1.88438 -0.04790 3.09386 -1.49999 0.62449 2.64550 -1.26013 0.86412 2.89254 1.85678 -2.30215 -0.27373 1.87057 -0.22445 -2.29724 -1.24566 2.94250 0.86971 -3.13351 0.00826 -0.01767 3.12410 -1.31625 2.82873 0.80229 2.77624 0.63803 -1.38841 0.73356 -1.40465 2.85210 1.75900 -1.35468 -2.35622 0.81328 -0.28800 2.88151 3.09783 0.99646 -1.08951 0.92486 -1.17650 3.02071 -1.14441 3.03741 0.95144 -1.32297 2.86083 0.78025 0.81707 -1.28231 2.92030 2.83633 0.73694 -1.34363 -3.12323 -0.00275 -0.00877 3.11170 3.12413 -0.02724 0.00984 -3.14153 0.00211 3.14103 -3.11823 0.02070 -0.00422 3.13525 -3.13610 0.00337 0.00370 -3.13823 -3.13520 0.00604 -0.00266 3.13928 3.14106 -0.00019 -1.01348 1.09735 -3.10909 -3.08145 -0.97061 1.10613 1.03998 -3.13238 -1.05563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000004 0.003407 0.000752 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.351959e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 13 13 14 14 15 16 16 16 17 17 17 12 16 12 6 11 12 5 7 8 18 6 19 20 21 22 9 10 23 24 25 13 26 14 27 28 29 30 15 31 15 32 33 17 34 35 36 37 38 1.8905 1.8963 1.2633 1.489 1.4756 1.3779 1.5621 1.5347 1.549 1.1079 1.5478 1.1091 1.1082 1.1074 1.1027 1.4193 1.4209 1.1045 1.1062 1.1061 1.4144 1.0962 1.4124 1.097 1.106 1.1021 1.1048 1.4133 1.0962 1.4149 1.0964 1.096 1.5337 1.1022 1.1029 1.1041 1.1032 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 6 6 11 5 5 5 7 7 8 4 4 4 6 6 19 3 3 3 5 5 21 4 4 9 4 4 4 23 23 24 7 7 13 7 7 14 3 3 3 28 28 29 1 1 2 9 9 15 10 10 15 13 13 14 1 1 1 17 17 34 16 16 16 36 36 37 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 11 12 12 7 8 18 8 18 18 6 19 20 19 20 20 5 21 22 21 22 22 9 10 10 23 24 25 24 25 25 13 26 26 14 27 27 28 29 30 29 30 30 2 3 3 15 31 31 15 32 32 14 33 33 17 34 35 34 35 35 36 37 38 37 38 38 97.2871 118.0516 119.6783 122.2546 110.8658 110.3445 107.4415 112.6554 107.7036 107.6017 113.9741 109.3705 109.0456 109.1809 108.4923 106.5083 112.9468 107.5895 107.6092 110.0966 110.3685 108.0595 120.5503 121.1253 118.3056 111.1016 111.797 110.4591 107.7394 108.1983 107.3846 120.7999 119.2652 119.9239 121.0005 119.8711 119.1261 112.0911 108.65 110.8881 108.6123 108.3235 108.1766 121.214 113.6701 125.1159 120.3622 119.5832 120.0544 120.1807 119.8479 119.9713 119.3486 120.3803 120.2711 112.4894 105.7374 104.3687 111.3372 112.6907 109.7813 111.6257 110.363 109.9385 108.654 108.1911 107.9669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 12 12 12 11 11 11 12 12 12 6 6 6 12 12 12 6 6 11 11 7 7 7 8 8 8 18 18 18 5 5 8 8 18 18 5 5 5 7 7 7 18 18 18 4 4 4 19 19 19 20 20 20 4 4 10 10 4 4 9 9 7 7 26 26 7 7 27 27 9 9 31 31 10 10 32 32 1 1 1 34 34 34 35 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 12 12 16 16 16 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 2 3 17 34 35 5 21 22 5 21 22 28 29 30 28 29 30 1 2 1 2 6 19 20 6 19 20 6 19 20 9 10 9 10 9 10 23 24 25 23 24 25 23 24 25 3 21 22 3 21 22 3 21 22 13 26 13 26 14 27 14 27 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 33 36 37 38 36 37 38 36 37 -2.7617 177.2483 -85.9889 35.7333 151.5283 -72.2069 49.5052 165.7251 106.3931 -131.8948 -15.6749 107.2017 -12.8331 -131.5967 -71.36 168.6053 49.8416 -179.5499 0.4605 -1.011 178.9994 -75.4243 162.0627 45.9577 159.0557 36.5427 -79.5624 42.0194 -80.4936 163.4014 100.7389 -77.6565 -135.0477 46.5569 -16.5444 165.0601 177.4786 57.0769 -62.438 52.9785 -67.4232 173.0618 -65.5844 174.0138 54.4989 -75.7953 163.9167 44.71 46.8215 -73.4665 167.3268 162.5164 42.2284 -76.9783 -178.9415 -0.1482 -0.5016 178.2917 178.9935 -1.5671 0.563 -179.9977 0.1203 179.9682 -178.665 1.1829 -0.2419 179.6361 -179.6853 0.1926 0.2119 -179.8068 -179.6353 0.346 -0.1518 179.8669 179.9704 -0.0109 -58.0627 62.8781 -178.1323 -176.5442 -55.6034 63.3862 59.5971 -179.4621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.22089999999992 AuxInfo=1/0/N:17,8,11,16,15,13,14,9,10,5,6,4,7,12,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.1/rA:38SO1NCCCC3CC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s7;s7;s3;s1s2s3;s9;s10;s13s14;s1;s16;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s11;s11;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.645378 0.000000 2.675288 2.305978 0.000000 5.017674 3.331840 3.274457 0.000000 4.851844 3.600722 2.521797 1.544843 0.000000 4.092951 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1.413266 1.414858 0.000000 1.896271 2.899299 4.132530 5.930562 6.168197 5.312414 6.496867 6.929269 5.886780 7.912798 4.742446 2.842425 6.875982 8.675395 8.225761 0.000000 2.858811 3.424218 4.781771 5.764648 6.357447 5.837221 6.318693 6.530302 5.730077 7.723117 5.435067 3.544846 6.724102 8.488033 8.055578 1.533653 0.000000 4.290486 2.884829 2.841887 1.107919 2.169097 2.694804 2.148668 2.159816 2.618859 3.444707 3.823910 2.916701 4.026062 4.606481 4.843700 4.899000 4.663187 0.000000 5.042441 4.396652 2.687979 2.195291 1.109075 2.180287 3.484151 2.618317 4.487320 4.155682 2.840689 3.795456 5.749287 5.493758 6.178753 6.390272 6.562727 2.638798 0.000000 6.077963 4.639144 3.447163 2.190399 1.108180 2.170654 2.677222 2.952612 3.761474 2.930653 4.070824 4.441422 4.742226 4.114246 4.894834 7.177787 7.394588 3.070032 1.776680 0.000000 4.772868 3.708052 2.107144 3.541216 2.190857 1.107405 4.084055 4.735697 4.500784 4.801538 2.713479 3.242658 5.489635 5.739606 6.047424 6.051093 6.744711 3.769641 2.610588 2.401005 0.000000 4.395034 2.389283 2.103927 2.755809 2.190813 1.102705 2.876369 4.260463 2.875612 3.874912 3.433106 2.527674 3.873042 4.664917 4.670835 5.170486 5.686975 2.779085 3.090368 2.626023 1.788694 0.000000 6.591181 5.372935 5.185821 2.202568 3.524378 4.771673 2.783979 1.104528 3.786236 3.214437 5.837255 5.435210 4.830671 4.395624 5.088670 7.119842 6.500680 2.546280 3.687570 3.913606 5.668421 4.936821 0.000000 7.047594 5.847978 5.054405 2.212578 2.798016 4.315810 2.907015 1.106175 4.274739 2.888588 5.523004 5.723595 5.275801 4.229627 5.264963 7.931066 7.605573 3.097358 2.825426 2.784513 4.939670 4.691091 1.785537 0.000000 5.808939 5.210788 4.304770 2.195598 2.821067 4.111619 3.518270 1.106112 4.608829 4.127640 4.554914 4.854228 5.872956 5.502089 6.252885 6.767188 6.367630 2.464554 2.454751 3.408601 4.883343 4.660917 1.790692 1.782769 0.000000 4.919243 2.370161 3.816591 2.759595 3.622957 3.442810 2.176589 4.055193 1.096243 3.432650 5.222476 3.328482 2.179267 3.917730 3.444581 4.812478 4.685527 2.366920 4.526489 4.158594 4.413093 2.687017 4.099978 4.772467 4.701717 0.000000 7.901156 5.978305 5.652623 2.784452 3.292896 4.475636 2.185230 2.809787 3.437344 1.097024 6.501404 6.223187 3.914530 2.169457 3.438209 8.549492 8.352203 3.817671 3.942887 2.747653 4.972444 4.406921 3.102117 2.259496 3.826679 4.345672 0.000000 3.039474 4.103689 2.151314 4.132599 3.448575 3.207927 5.493132 4.645946 5.978269 6.570680 1.106009 2.923245 7.344669 7.834292 8.178275 4.807237 5.245977 3.718834 2.832864 4.390632 3.573045 4.109731 5.451638 5.268424 4.019786 5.479691 6.594695 0.000000 4.048661 4.444379 2.105227 4.333419 3.079984 2.556048 5.478667 5.066808 6.036224 6.348331 1.102067 3.377091 7.271011 7.532146 7.945948 5.805392 6.499193 4.276710 2.583758 3.691965 2.343017 3.585875 6.050844 5.404467 4.682671 5.720458 6.316761 1.793281 0.000000 2.688979 3.989672 2.135547 5.167546 4.256665 3.346169 6.262028 6.038152 6.479590 7.371336 1.104836 2.767189 7.718208 8.481160 8.640975 4.532433 5.461112 4.730143 3.938369 5.074172 3.369487 4.086661 6.859997 6.621536 5.602670 5.875742 7.538553 1.792273 1.787420 0.000000 7.175020 4.457817 6.051993 4.740547 5.542380 5.369239 3.451715 5.861534 2.175535 3.913732 7.506358 5.588146 1.096174 3.437167 2.179599 6.743538 6.616499 4.704151 6.588173 5.668469 6.089863 4.383102 5.714890 6.299053 6.746476 2.502499 5.010690 7.892468 7.868634 8.108267 0.000000 9.463941 7.064571 7.338382 4.750315 5.321597 6.070907 3.455405 5.078385 3.918075 2.176769 8.434078 7.664876 3.436585 1.096413 2.180336 9.763426 9.568813 5.573377 6.190727 4.718457 6.491452 5.593453 5.050329 4.688291 6.165505 5.014119 2.492025 8.693152 8.298168 9.370818 4.346423 0.000000 9.186973 6.493566 7.513911 5.486067 6.202604 6.440640 3.951547 6.261150 3.447769 3.444789 8.860423 7.432862 2.182978 2.183244 1.096039 9.042717 8.876943 5.918104 7.246621 5.894989 6.968987 5.600552 6.096944 6.280132 7.326438 4.351231 4.342326 9.236901 8.955980 9.624610 2.516571 2.515095 0.000000 2.438110 2.378869 4.066309 5.812142 6.032249 5.040751 6.146013 6.985288 5.363458 7.530366 4.938322 2.709528 6.209975 8.156831 7.583918 1.102174 2.190199 4.852836 6.430838 6.953613 5.750379 4.693033 7.183783 7.937644 6.986418 4.283477 8.261821 5.206963 5.919817 4.770068 5.973154 9.246896 8.332768 0.000000 2.418747 3.898413 4.949853 6.991503 7.141111 6.210645 7.587077 7.965580 6.963923 9.000655 5.363805 3.740006 7.912946 9.754944 9.275350 1.102931 2.207618 5.966383 7.298519 8.151239 6.851885 6.108357 8.171075 8.965189 7.737196 5.885412 9.628991 5.429761 6.428662 4.951009 7.720068 10.843166 10.064758 1.803899 0.000000 3.054108 4.227526 5.158671 6.132089 6.708815 6.321419 6.880978 6.687863 6.470050 8.269836 5.550147 4.081700 7.554781 9.144299 8.833855 2.195238 1.104050 5.030229 6.740892 7.789270 7.215535 6.339413 6.650992 7.776307 6.356475 5.479210 8.792737 5.163344 6.628841 5.556208 7.539298 10.203358 9.702445 3.113486 2.574825 0.000000 3.077661 2.901362 4.344978 4.805624 5.561410 5.206036 5.301131 5.557098 4.744299 6.689469 5.167429 3.184692 5.775302 7.457332 7.069086 2.178668 1.103196 3.709498 5.842188 6.569685 6.200726 5.012614 5.471224 6.633833 5.494117 3.743249 7.324439 4.968249 6.164140 5.409502 5.754990 8.529526 7.917640 2.509924 3.114398 1.793075 0.000000 3.840639 4.104056 5.750473 6.560938 7.258467 6.718721 6.930540 7.336291 6.173850 8.305336 6.490068 4.451261 6.995238 8.934282 8.357427 2.176332 1.107299 5.474685 7.547889 8.256650 7.633213 6.437646 7.193111 8.414686 7.259100 5.126991 9.015011 6.344557 7.546352 6.484278 6.732035 10.015804 9.085197 2.554743 2.556399 1.791185 1.787954 0.000000 0.6499457 0.2243905 0.1934211 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= 215 215 215 215 215 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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= 11026 NPrTT= 54375 LenC2= 9934 LenP2D= 31388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.00D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 215 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1072.73504452707 -1072.59845039048 0.136594136594 -1072.97178627117 -0.373335880694 -1072.92895848494 0.042827786229 -1073.08444291779 -0.155484432845 -1073.13622150450 -0.051778586715 -1073.13781045286 -0.001588948352 -1073.13813732527 -0.000326872418 -1073.13814295060 -0.000005625324 -1073.13820310126 -0.000060150667 -1073.13820199140 0.000001109864 -1073.13820359042 -0.000001599021 -1073.13820355763 0.000000032795 -1073.13820362752 -0.000000069889 -1073.13820363073 -0.000000003215 -1073.13820363080 -0.000000000065 -1073.13820363083 -0.000000000035 -1073.13820363 17 1.069314446315e+03 -5.193524813029e+03 1.712658250017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.13090987e-01 -9.32244848e-01 6.68222828e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021945637 -0.025337075 0.004172525 -0.038443356 0.064481925 -0.006817107 -0.006634851 -0.012296862 0.000374107 0.008850298 0.002156771 -0.006762793 -0.001445846 -0.004559458 0.000452359 0.000653483 0.006892664 0.011126736 0.011003499 -0.002379903 -0.004248218 0.000157573 0.001538068 -0.004949993 0.010036321 0.004959054 -0.000900693 -0.002575768 -0.004668245 -0.000496649 0.002777091 0.000038446 0.002455666 0.016773541 -0.048322169 0.015474240 0.001448405 0.009355104 0.003418760 -0.009426264 -0.003555294 0.000487278 -0.005419364 0.007681356 0.004020010 -0.001950483 0.021229403 0.004657111 0.005731099 0.004808191 -0.015082284 -0.009755140 -0.004631534 0.003107608 0.002214540 -0.001009389 0.000413029 -0.001390087 0.001212978 -0.000136538 0.003298680 0.001156051 -0.002666678 0.003362164 -0.008388991 -0.003440682 -0.001351541 0.003625022 -0.003348767 -0.005498206 -0.004649211 0.001621805 0.005142862 -0.004922187 -0.002080813 -0.000667804 -0.001526464 -0.000367637 -0.002662221 -0.005300767 -0.001943685 0.001010211 0.000045830 -0.000649650 -0.002896782 0.003059238 0.000405600 0.000100990 -0.000107665 -0.001677739 0.001657532 0.004722211 0.001575593 -0.005679584 -0.001011233 0.000487735 -0.004042840 0.004158260 0.002248333 0.002325161 -0.007554980 0.000690857 -0.000508682 -0.001482500 -0.001648964 0.003560341 -0.002912466 0.000941859 -0.003451721 -0.001536507 -0.000206815 0.001751115 0.005032331 -0.000705507 0.064481925 0.010381721 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1073.15219076502 -1073.15220171035 -0.000010945329 -1073.15220162559 0.000000084761 -1073.15220175273 -0.000000127136 -1073.15220176856 -0.000000015832 -1073.15220177175 -0.000000003195 -1073.15220177177 -0.000000000016 -1073.15220177179 -0.000000000020 -1073.15220177 8 1.068511409932e+03 -5.165296984796e+03 1.699006275333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 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 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 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5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74106 1.22732 0.97818 1.00773 1.07757 0.85367 1.79268 1.79483 1.80736 0.21193 0.21151 0.21008 0.62243 0.65213 0.80579 0.48169 0.51432 0.90215 1.13250 0.85919 0.96865 0.87043 1.20692 1.07174 1.10386 0.37666 0.25541 0.41224 1.15919 0.83112 0.82092 0.67131 0.96934 0.94477 1.16187 0.11119 0.01460 0.38626 1.17431 0.81405 0.72106 0.61700 0.90446 0.86608 0.85409 0.14884 0.05818 0.02533 1.17433 0.81415 0.72616 0.63776 0.89743 0.88180 0.86954 0.14387 0.15236 0.09086 1.17433 0.81418 0.73104 0.67213 0.74680 0.98215 0.89923 0.05046 0.25262 0.13670 1.17443 0.81395 0.75623 0.40163 0.90481 0.89687 0.76906 -0.24199 -0.14710 0.18476 1.17426 0.81430 0.72375 0.71664 0.91154 0.90610 0.88523 0.20658 0.22857 0.18022 1.17440 0.81400 0.75354 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0.26915 0.50833 0.24366 0.50860 0.27590 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 S O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.107563 -0.257603 -0.070568 -0.183397 -0.388262 -0.459645 0.487343 -0.747196 -0.447441 -0.398049 -0.638679 -0.021512 -0.238469 -0.246247 -0.245951 -0.590137 -0.621821 0.229712 0.205941 0.222730 0.225100 0.281350 0.232593 0.205161 0.212005 0.290564 0.221770 0.250561 0.234115 0.255306 0.225471 0.219725 0.225064 0.291168 0.246716 0.221506 0.248014 0.215498 0.00000 -8.21043355e-04 -1.01539096e+00 3.78296320e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0021 -2.5809 0.0962 2.5827 -106.8826 -100.4526 -112.7962 2.3776 -3.1856 -2.5580 -0.1721 6.2578 -6.0857 2.3776 -3.1856 -2.5580 -121.6250 20.1838 0.7553 -29.2947 33.0826 -3.9505 -28.2661 0.2781 14.6526 -14.8611 -5282.0183 -1674.7409 -749.4305 400.5352 -85.0273 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AuxInfo=1/0/N:17,8,11,16,15,13,14,9,10,5,6,4,7,12,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.1/rA:38SO1NCCCC3CC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s7;s7;s3;s1s2s3;s9;s10;s13s14;s1;s16;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s11;s11;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000185213 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H21NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.22089999999992 0 1 AuxInfo=1/0/N:17,8,11,16,15,13,14,9,10,5,6,4,7,12,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.1/rA:38SO1NCCCC3CC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s7;s7;s3;s1s2s3;s9;s10;s13s14;s1;s16;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s11;s11;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32389.inp" -scrdir="/scratch/" chk=000185213-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 000185213 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000206 0.000048 0.109590 0.028046 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.625597e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1324.6271342224 220 504 220 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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 0 230.22089999999992 AuxInfo=1/0/N:17,8,11,16,15,13,14,9,10,5,6,4,7,12,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.1/rA:38SO1NCCCC3CC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s7;s7;s3;s1s2s3;s9;s10;s13s14;s1;s16;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s11;s11;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.765043 0.000000 2.750341 2.344618 0.000000 5.194690 3.651493 3.254384 0.000000 5.046185 3.796861 2.531754 1.562061 0.000000 4.172783 2.853765 1.488997 2.607761 1.547779 0.000000 6.088250 3.925319 4.177387 1.534667 2.550086 3.245011 0.000000 6.141690 5.019375 4.420341 1.548997 2.553793 3.923800 2.566306 0.000000 5.851244 3.323842 4.351276 2.565949 3.492778 3.620497 1.419344 3.761488 0.000000 7.455811 5.280232 5.345413 2.574619 3.291599 4.193278 1.420933 3.056892 2.438485 0.000000 2.964226 3.683476 1.475589 4.158279 3.218190 2.541843 5.334273 4.972492 5.714239 6.397197 0.000000 1.890527 1.263309 1.377912 3.676199 3.482334 2.479410 4.382627 4.907619 4.154408 5.716719 2.499240 0.000000 7.045861 4.369308 5.600130 3.870544 4.702043 4.759464 2.463920 4.928631 1.414393 2.817594 7.002391 5.350163 0.000000 8.426888 5.995440 6.403991 3.876242 4.554544 5.209319 2.465990 4.413205 2.821678 1.412370 7.570251 6.637933 2.441149 0.000000 8.254223 5.621934 6.518862 4.390030 5.144564 5.454546 2.855513 5.199221 2.453282 2.450678 7.840807 6.489270 1.413266 1.414857 0.000000 1.896271 2.899299 4.132529 5.930562 6.168197 5.312413 6.496867 6.929268 5.886779 7.912798 4.742446 2.842425 6.875982 8.675395 8.225760 0.000000 2.858811 3.424218 4.781771 5.764648 6.357447 5.837220 6.318693 6.530301 5.730077 7.723118 5.435067 3.544846 6.724102 8.488033 8.055578 1.533653 0.000000 4.290485 2.884829 2.841887 1.107920 2.169097 2.694804 2.148669 2.159817 2.618859 3.444707 3.823910 2.916700 4.026062 4.606481 4.843699 4.898999 4.663186 0.000000 5.042441 4.396652 2.687980 2.195291 1.109076 2.180288 3.484151 2.618317 4.487321 4.155683 2.840689 3.795456 5.749288 5.493759 6.178753 6.390272 6.562727 2.638799 0.000000 6.077963 4.639145 3.447164 2.190399 1.108180 2.170654 2.677221 2.952613 3.761474 2.930653 4.070824 4.441422 4.742225 4.114246 4.894833 7.177787 7.394588 3.070033 1.776681 0.000000 4.772868 3.708051 2.107143 3.541216 2.190857 1.107406 4.084055 4.735696 4.500783 4.801537 2.713479 3.242657 5.489635 5.739606 6.047423 6.051093 6.744711 3.769641 2.610589 2.401005 0.000000 4.395034 2.389282 2.103927 2.755809 2.190813 1.102705 2.876369 4.260463 2.875612 3.874912 3.433106 2.527674 3.873042 4.664917 4.670834 5.170485 5.686975 2.779084 3.090368 2.626022 1.788694 0.000000 6.591180 5.372935 5.185821 2.202568 3.524377 4.771673 2.783979 1.104528 3.786236 3.214438 5.837254 5.435209 4.830671 4.395624 5.088671 7.119841 6.500680 2.546280 3.687570 3.913607 5.668421 4.936821 0.000000 7.047593 5.847977 5.054405 2.212577 2.798014 4.315809 2.907014 1.106175 4.274738 2.888588 5.523004 5.723594 5.275801 4.229627 5.264963 7.931065 7.605573 3.097358 2.825426 2.784513 4.939669 4.691090 1.785537 0.000000 5.808939 5.210787 4.304770 2.195597 2.821067 4.111619 3.518270 1.106112 4.608829 4.127640 4.554914 4.854228 5.872956 5.502090 6.252885 6.767188 6.367630 2.464554 2.454751 3.408602 4.883343 4.660916 1.790692 1.782769 0.000000 4.919242 2.370161 3.816591 2.759596 3.622957 3.442810 2.176590 4.055193 1.096243 3.432651 5.222476 3.328482 2.179268 3.917730 3.444580 4.812477 4.685527 2.366920 4.526490 4.158594 4.413093 2.687017 4.099978 4.772467 4.701717 0.000000 7.901155 5.978305 5.652622 2.784451 3.292895 4.475636 2.185229 2.809787 3.437344 1.097024 6.501404 6.223186 3.914529 2.169457 3.438209 8.549491 8.352202 3.817671 3.942888 2.747653 4.972443 4.406921 3.102117 2.259496 3.826679 4.345672 0.000000 3.039473 4.103689 2.151314 4.132599 3.448576 3.207927 5.493132 4.645946 5.978269 6.570681 1.106009 2.923244 7.344669 7.834292 8.178275 4.807236 5.245976 3.718835 2.832864 4.390633 3.573045 4.109731 5.451638 5.268424 4.019786 5.479691 6.594695 0.000000 4.048660 4.444378 2.105227 4.333419 3.079984 2.556048 5.478667 5.066808 6.036224 6.348331 1.102067 3.377090 7.271010 7.532146 7.945947 5.805391 6.499193 4.276710 2.583758 3.691965 2.343017 3.585875 6.050844 5.404466 4.682671 5.720458 6.316761 1.793281 0.000000 2.688979 3.989672 2.135547 5.167546 4.256665 3.346168 6.262028 6.038152 6.479590 7.371335 1.104836 2.767189 7.718208 8.481160 8.640974 4.532432 5.461112 4.730143 3.938369 5.074172 3.369487 4.086660 6.859997 6.621536 5.602670 5.875742 7.538552 1.792273 1.787420 0.000000 7.175020 4.457817 6.051993 4.740548 5.542380 5.369238 3.451715 5.861534 2.175535 3.913732 7.506359 5.588146 1.096174 3.437167 2.179598 6.743538 6.616499 4.704151 6.588174 5.668469 6.089863 4.383102 5.714890 6.299052 6.746476 2.502499 5.010690 7.892469 7.868634 8.108267 0.000000 9.463941 7.064571 7.338382 4.750315 5.321597 6.070907 3.455405 5.078385 3.918075 2.176769 8.434079 7.664876 3.436585 1.096413 2.180336 9.763426 9.568813 5.573378 6.190727 4.718457 6.491453 5.593453 5.050329 4.688291 6.165506 5.014120 2.492025 8.693153 8.298169 9.370819 4.346423 0.000000 9.186973 6.493566 7.513911 5.486068 6.202604 6.440641 3.951548 6.261151 3.447770 3.444789 8.860424 7.432862 2.182978 2.183244 1.096040 9.042718 8.876944 5.918104 7.246623 5.894990 6.968987 5.600552 6.096945 6.280132 7.326439 4.351232 4.342326 9.236902 8.955980 9.624610 2.516571 2.515095 0.000000 2.438110 2.378870 4.066309 5.812143 6.032250 5.040750 6.146013 6.985288 5.363458 7.530366 4.938322 2.709529 6.209974 8.156831 7.583918 1.102174 2.190199 4.852836 6.430838 6.953613 5.750379 4.693033 7.183783 7.937644 6.986418 4.283476 8.261821 5.206963 5.919817 4.770068 5.973154 9.246896 8.332768 0.000000 2.418748 3.898413 4.949853 6.991503 7.141111 6.210644 7.587077 7.965579 6.963922 9.000655 5.363804 3.740007 7.912946 9.754944 9.275350 1.102931 2.207618 5.966383 7.298520 8.151239 6.851885 6.108357 8.171075 8.965189 7.737196 5.885412 9.628991 5.429760 6.428661 4.951009 7.720068 10.843166 10.064759 1.803899 0.000000 3.054108 4.227525 5.158670 6.132088 6.708815 6.321418 6.880978 6.687862 6.470050 8.269836 5.550146 4.081700 7.554781 9.144299 8.833854 2.195238 1.104050 5.030228 6.740891 7.789270 7.215535 6.339412 6.650991 7.776306 6.356474 5.479210 8.792736 5.163343 6.628841 5.556207 7.539298 10.203358 9.702445 3.113486 2.574825 0.000000 3.077661 2.901363 4.344978 4.805624 5.561410 5.206036 5.301131 5.557097 4.744299 6.689470 5.167429 3.184693 5.775302 7.457332 7.069086 2.178669 1.103196 3.709497 5.842188 6.569685 6.200726 5.012614 5.471223 6.633833 5.494117 3.743249 7.324439 4.968249 6.164140 5.409503 5.754991 8.529527 7.917641 2.509924 3.114398 1.793074 0.000000 3.840639 4.104056 5.750472 6.560938 7.258466 6.718720 6.930540 7.336291 6.173849 8.305336 6.490067 4.451261 6.995238 8.934281 8.357426 2.176332 1.107298 5.474684 7.547888 8.256650 7.633212 6.437646 7.193110 8.414685 7.259099 5.126990 9.015010 6.344556 7.546351 6.484277 6.732035 10.015804 9.085198 2.554742 2.556399 1.791185 1.787953 0.000000 C14H21NOS 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 0 230.22089999999992 AuxInfo=1/0/N:17,8,11,16,15,13,14,9,10,5,6,4,7,12,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.1/rA:38SO1NCCCC3CC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s7;s7;s3;s1s2s3;s9;s10;s13s14;s1;s16;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s11;s11;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6499458 0.2243905 0.1934211 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= 11026 NPrTT= 54375 LenC2= 9934 LenP2D= 31388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.00D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1072.75460265166 -1072.45048621202 0.304116439633 -1072.95505067739 -0.504564465364 -1073.00347166728 -0.048420989890 -1073.11153547414 -0.108063806864 -1073.14721536792 -0.035679893783 -1073.15156088992 -0.004345521997 -1073.15190861466 -0.000347724744 -1073.15191719368 -0.000008579013 -1073.15192028338 -0.000003089703 -1073.15219678795 -0.000276504571 -1073.15219654130 0.000000246651 -1073.15219699772 -0.000000456420 -1073.15219723613 -0.000000238409 -1073.15219724929 -0.000000013163 -1073.15219725020 -0.000000000906 -1073.15219725028 -0.000000000079 -1073.15219725032 -0.000000000040 -1073.15219725 18 1.068511428218e+03 -5.165297278400e+03 1.699006518710e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908168. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.12D+02 7.35D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.19D+02 2.38D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 3.72D-01 5.55D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 8.78D-05 6.89D-04. 59 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 8.41D-09 6.69D-06. 5 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 5.17D-13 5.47D-08. 1 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 2.89D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 521 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.589 -3.998 189.078 16.238 9.412 124.066 364.432 -1.512 361.763 41.055 34.767 198.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2831.600S 2017-10-10T23:40:35.000+02:00 -88.08307 -18.74570 -14.04303 -10.01450 -9.93821 -9.93581 -9.92250 -9.90484 -9.90314 -9.90120 -9.89776 -9.89610 -9.89510 -9.89484 -9.88772 -9.88564 -9.88316 -7.68431 -5.70717 -5.70236 -5.69437 -0.95776 -0.86512 -0.76979 -0.73165 -0.72132 -0.68173 -0.66257 -0.65635 -0.64936 -0.63372 -0.58703 -0.55331 -0.53806 -0.53249 -0.50062 -0.49128 -0.45411 -0.44131 -0.42748 -0.42231 -0.40655 -0.40352 -0.38989 -0.38418 -0.38171 -0.37334 -0.37206 -0.36512 -0.35608 -0.35206 -0.34352 -0.33905 -0.33254 -0.32981 -0.31946 -0.31092 -0.30430 -0.30138 -0.29112 -0.28193 -0.27748 -0.27520 -0.21819 -0.21517 -0.21341 -0.20849 -0.20311 -0.02942 -0.02589 -0.01878 0.00102 0.02010 0.07380 0.08326 0.08438 0.09827 0.09974 0.10716 0.10847 0.11614 0.12211 0.12620 0.13332 0.14104 0.14270 0.14799 0.15334 0.15719 0.16113 0.16825 0.17260 0.17783 0.18178 0.18583 0.18982 0.19514 0.19784 0.20334 0.20630 0.21804 0.23202 0.23684 0.23862 0.24943 0.25638 0.26395 0.26920 0.27348 0.27768 0.28640 0.29013 0.29586 0.29743 0.30648 0.31875 0.32133 0.32953 0.33263 0.33988 0.34911 0.35452 0.36168 0.37314 0.37546 0.38355 0.39146 0.39703 0.40880 0.41543 0.42035 0.42587 0.43864 0.44372 0.44899 0.45645 0.46376 0.48831 0.49475 0.49864 0.50508 0.51394 0.52311 0.54052 0.56781 0.59976 0.61172 0.61997 0.62705 0.62992 0.64698 0.66721 0.67285 0.68880 0.70271 0.71525 0.73633 0.75303 0.76375 0.78870 0.81108 0.85216 0.87704 0.88686 0.90320 0.91870 0.92419 0.93702 0.95730 0.96627 0.98664 0.99890 1.03038 1.03836 1.05929 1.07084 1.07745 1.08048 1.08855 1.10148 1.10563 1.10784 1.12139 1.13861 1.14063 1.15142 1.16053 1.18405 1.21576 1.26260 1.28157 1.28848 1.30774 1.35336 1.38717 1.39492 1.48351 1.53268 1.73566 5.14818 5.15397 5.28490 7.43672 22.33225 22.38791 22.50570 22.52057 22.53905 22.56514 22.57301 22.61820 22.63091 22.64461 22.67389 22.69770 22.71145 22.79662 31.49608 41.56222 191.68743 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 S O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.107809 -0.257570 -0.070541 -0.183356 -0.388288 -0.459692 0.487538 -0.747206 -0.447745 -0.398006 -0.638689 -0.021739 -0.238427 -0.246256 -0.246015 -0.590234 -0.621863 0.229705 0.205962 0.222740 0.225131 0.281345 0.232601 0.205160 0.212006 0.290659 0.221746 0.250571 0.234108 0.255297 0.225450 0.219729 0.225099 0.291191 0.246731 0.221510 0.248048 0.215493 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 S O N C C C C C C C C C C C C C C 0.107809 -0.257570 -0.070541 0.046348 0.040414 0.046784 0.487538 -0.097439 -0.157086 -0.176260 0.101286 -0.021739 -0.012977 -0.026527 -0.020916 -0.052312 0.063188 0.00000 1.42281544e-01 1.00277681e+00 8.38099030e-02 2.15589124e+02 -3.99820518e+00 1.89078082e+02 1.62379314e+01 9.41244683e+00 1.24066374e+02 -12.5948 -6.1465 -0.0005 0.0010 0.0013 1.4088 18.6395 22.4374 35.3861 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7732 21.6894 35.0839 49.1829 61.5587 68.2442 76.9879 96.6669 117.6303 161.7085 196.0064 200.6311 230.6182 243.0876 246.5494 270.7862 294.3660 333.5179 343.3324 355.0376 402.6141 407.5314 420.1379 467.0907 513.0498 545.6050 556.5892 613.5617 616.5947 621.2032 658.3236 706.4752 727.2694 754.7098 768.2211 811.1761 834.8209 855.2431 918.7774 926.9096 966.4493 976.7126 983.1897 989.2324 995.1458 1004.8573 1029.6666 1044.9109 1059.2353 1063.9613 1072.4820 1083.4804 1103.4818 1106.1436 1115.2349 1150.9396 1171.3209 1193.6962 1208.5181 1226.3930 1248.0056 1255.7071 1282.6720 1297.4223 1306.8370 1334.2897 1350.1548 1352.2158 1367.3543 1382.7444 1390.6495 1391.0405 1427.9613 1440.6275 1444.3104 1455.2984 1463.9579 1465.4751 1472.6989 1475.2745 1479.9996 1480.7886 1487.0905 1489.9518 1590.2557 1612.4169 1620.4225 2970.4162 2975.6281 2978.1798 2982.0059 2992.8748 2995.1584 3031.1779 3033.4422 3059.1226 3064.9003 3075.3767 3081.2901 3084.1111 3092.3388 3100.6730 3113.8938 3118.9420 3122.6980 3133.9733 3143.1904 3159.4265 3.7510 3.7792 3.5893 4.1591 2.9408 3.3508 3.0991 1.5677 3.9963 2.8129 2.4861 1.8740 2.2836 1.8578 1.6447 1.7432 2.6748 3.6280 2.7509 3.8352 2.8294 2.4030 6.9827 3.2847 3.0736 2.9453 2.9624 6.3980 6.3691 7.2786 5.2146 1.7026 3.5126 1.1948 1.8818 3.0038 2.1952 1.2507 1.5428 1.5971 1.6334 1.4673 1.7343 3.3610 1.4859 2.3433 2.2194 2.0242 1.3233 1.7518 2.2285 2.0669 1.4944 2.3395 1.6909 1.6061 1.0571 1.1647 1.5989 1.8442 2.1141 1.2869 1.2095 1.3921 1.4391 1.5070 1.4550 1.4236 1.6117 4.1402 1.2082 1.2741 1.1078 1.9402 1.2282 1.0875 1.0833 1.0417 1.0528 1.1317 1.0511 1.0731 1.7575 1.1076 5.8633 5.9131 8.1073 1.0576 1.0383 1.0360 1.0371 1.0837 1.0667 1.1001 1.0592 1.1014 1.0988 1.0960 1.0997 1.0976 1.1014 1.0993 1.0848 1.1059 1.0869 1.0922 1.0961 1.1015 0.0006 0.0010 0.0026 0.0059 0.0066 0.0092 0.0108 0.0086 0.0326 0.0433 0.0563 0.0444 0.0716 0.0647 0.0589 0.0753 0.1366 0.2378 0.1911 0.2848 0.2702 0.2351 0.7262 0.4222 0.4767 0.5166 0.5407 1.4191 1.4267 1.6549 1.3315 0.5007 1.0946 0.4010 0.6543 1.1645 0.9014 0.5390 0.7673 0.8084 0.8989 0.8247 0.9878 1.9378 0.8670 1.3941 1.3864 1.3021 0.8748 1.1684 1.5102 1.4296 1.0721 1.6865 1.2391 1.2535 0.8545 0.9778 1.3758 1.6343 1.9400 1.1955 1.1724 1.3807 1.4480 1.5807 1.5627 1.5337 1.7754 4.6639 1.3766 1.4525 1.3309 2.3725 1.5096 1.3571 1.3679 1.3181 1.3454 1.4511 1.3565 1.3864 2.2899 1.4487 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