Gaussian 09 GINC-KIMIK2028 CBGUSER 000250968 EM64L-G09RevD.01 9-Feb-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 314.25119999999976 0 1 AuxInfo=1/0/N:22,15,16,19,17,13,10,11,23,20,7,9,8,14,12,18,21,6,5,2,4,3,1/E:(2,3)/CRV:6.3,7.3,9.2,12.3,13.3,14.3,15.3,17.3,18.1,19.1/rA:44SOOOO1N1CC3C3C3CC3C3C3CCCCCCC3CC2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s2s9;s3s10;s9;s4s12s13;s7;s7;;s1s17;s17;s3s4;s2s5s18;s19;s1s6;s7;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11683.inp" -scrdir="/scratch/" chk=000250968.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 000250968 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 9 9 10 10 11 11 12 13 13 15 15 15 16 16 16 17 17 17 17 18 18 19 19 19 20 20 22 22 22 18 23 11 21 12 20 14 20 21 23 8 15 16 24 9 10 11 13 12 25 26 27 14 14 28 29 30 31 32 33 34 18 19 35 36 21 37 22 38 39 40 41 42 43 44 1.8294 1.6943 1.4694 1.3672 1.3867 1.4677 1.3911 1.4645 1.2085 1.1546 1.5198 1.5325 1.5328 1.1285 1.4017 1.4236 1.5006 1.424 1.3726 1.0873 1.1058 1.1112 1.4279 1.3713 1.0874 1.094 1.0964 1.1058 1.0957 1.0963 1.0956 1.5256 1.5341 1.1142 1.1109 1.5102 1.1214 1.5255 1.1183 1.1089 1.0979 1.0978 1.0964 1.0968 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 18 11 12 14 8 8 8 15 15 16 7 7 9 8 8 11 8 8 12 2 2 2 9 9 26 3 3 10 9 9 14 4 4 12 7 7 7 29 29 30 7 7 7 32 32 33 18 18 18 19 19 35 1 1 1 17 17 21 17 17 17 22 22 38 3 3 3 4 4 40 2 2 5 19 19 19 42 42 43 1 2 3 4 7 7 7 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 21 20 20 15 16 24 16 24 24 9 10 10 11 13 13 12 25 25 9 26 27 26 27 27 10 14 14 14 28 28 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 19 35 36 35 36 36 17 21 37 21 37 37 22 38 39 38 39 39 4 40 41 40 41 41 5 18 18 42 43 44 43 44 44 100.3768 117.8982 106.0788 105.9275 110.3181 110.4889 109.4979 111.7194 107.0443 107.6559 121.8369 117.5798 120.5833 122.0523 121.8096 116.1368 117.1459 120.9601 121.8939 107.6935 101.9463 109.4713 113.4838 113.3935 110.147 128.1027 109.8851 122.012 116.7191 121.2075 122.0708 109.9582 128.316 121.7258 112.5729 110.8211 110.903 107.6068 107.7528 106.9431 111.4423 110.8517 112.1789 107.6061 107.3712 107.1557 114.4619 108.393 109.3787 109.3674 109.5759 105.2541 112.8184 101.4004 110.5929 112.1253 109.5003 110.1925 111.1387 110.4422 110.4038 109.4603 109.693 105.55 108.1501 107.7771 107.7779 107.9671 107.9512 116.9382 123.638 109.2144 127.1317 111.898 111.0033 111.8335 107.2181 107.493 107.1376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A80 A81 1 1 23 23 6 6 36 36 -1 -2 182.3667 estimate D2E/DX2|estimate D2E/DX2 181.8603 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 23 23 23 21 21 21 11 11 20 20 12 12 12 20 20 14 14 14 15 15 16 16 24 24 8 8 8 16 16 16 24 24 24 8 8 8 15 15 15 24 24 24 7 7 10 10 7 7 9 9 8 8 8 13 13 13 8 8 11 11 8 8 25 25 3 3 10 10 9 9 28 28 19 19 19 35 35 35 36 36 36 18 18 18 35 35 35 36 36 36 1 1 17 17 37 37 17 17 17 38 38 38 39 39 39 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 18 18 18 11 11 11 21 21 12 12 20 20 20 14 14 20 20 20 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 17 21 37 9 26 27 5 18 10 14 4 40 41 12 13 3 40 41 9 10 9 10 9 10 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 11 13 11 13 12 25 12 25 2 26 27 2 26 27 14 28 14 28 3 14 3 14 4 13 4 13 4 12 4 12 1 21 37 1 21 37 1 21 37 22 38 39 22 38 39 22 38 39 2 5 2 5 2 5 42 43 44 42 43 44 42 43 44 76.5717 -163.3174 -46.4503 -101.1154 139.2127 22.5835 -7.9959 173.3649 -179.9127 -0.0309 0.1379 -116.3499 116.6075 0.1756 -179.8087 -0.1929 116.1717 -116.55 -117.0478 62.91 118.9227 -61.1195 0.5121 -179.53 -61.4348 177.9977 59.3783 61.8819 -58.6856 -177.305 179.5013 58.9339 -59.6856 -53.9673 -173.7912 66.4638 -177.1872 62.989 -56.7561 65.5615 -54.2624 -174.0074 -0.4417 179.1304 179.6017 -0.8262 -179.4835 0.4011 0.4749 -179.6405 101.3727 -146.5722 -19.9079 -78.2223 33.8329 160.4972 0.623 -178.8018 -179.781 0.7942 179.9025 0.0335 0.019 -179.8499 -0.0941 179.8915 179.7963 -0.2182 179.8757 -0.1069 -0.7049 179.3125 57.274 -56.4639 -179.0976 179.6324 65.8944 -56.7393 -66.1078 -179.8458 57.5206 175.7855 54.0963 -62.2564 53.9586 -67.7307 175.9167 -60.9387 177.3721 61.0194 154.1917 -24.3872 -85.2079 96.2131 37.0326 -141.5463 -61.0464 179.2142 59.6202 61.2138 -58.5256 -178.1196 176.5831 56.8436 -62.7504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 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= 85623 LenC2= 14771 LenP2D= 45755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.36D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00160 0.00197 0.00260 0.00326 0.00345 0.00371 0.00449 0.00541 0.00808 0.01034 0.01583 0.01816 0.01834 0.01971 0.02048 0.02111 0.02180 0.02320 0.02439 0.03375 0.03609 0.03954 0.04049 0.04445 0.04714 0.04784 0.04853 0.04950 0.04968 0.05061 0.05376 0.05451 0.05508 0.05547 0.05556 0.05581 0.05619 0.06034 0.06832 0.07861 0.08086 0.08207 0.08639 0.08786 0.09971 0.11538 0.11796 0.11840 0.12106 0.12556 0.14157 0.15224 0.15757 0.15979 0.15989 0.16000 0.16005 0.16009 0.16012 0.16033 0.16069 0.16116 0.16234 0.18053 0.18249 0.18720 0.20158 0.21788 0.22197 0.23303 0.23352 0.24007 0.24536 0.24815 0.24960 0.25010 0.25455 0.25605 0.28291 0.28746 0.29187 0.29341 0.29831 0.29889 0.30507 0.30947 0.31248 0.31358 0.31880 0.32104 0.32194 0.32410 0.32558 0.32741 0.32813 0.33210 0.33424 0.33745 0.33945 0.34045 0.34074 0.34090 0.34094 0.34130 0.34166 0.34347 0.34568 0.35064 0.35133 0.35447 0.35779 0.36494 0.37890 0.39779 0.40608 0.42057 0.44796 0.44933 0.48752 0.49665 0.51728 0.55676 0.66318 0.98702 1.28376 RFO step: Lambda=-7.16450066D-10. 1 2 3 0.00122568 0.00000286 0.00000000 0.00000807 0.00000774 0.00000774 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.66480 3.29836 2.88665 2.61447 2.67458 2.81493 2.67952 2.81146 2.36751 2.26751 2.90279 2.93315 2.93655 2.08509 2.70357 2.70237 2.85374 2.70879 2.62973 2.06502 2.08044 2.07897 2.66593 2.62496 2.06707 2.08967 2.08836 2.08798 2.08884 2.08916 2.09036 2.92128 2.91774 2.09508 2.09258 2.88740 2.08357 2.91683 2.09440 2.09200 2.08158 2.08854 2.09047 2.08766 2.09006 1.68859 2.05544 1.83973 1.83687 1.95852 1.93065 1.90604 1.93138 1.84885 1.88507 2.15425 2.05036 2.07815 2.15097 2.11065 2.02153 2.07367 2.10846 2.10105 1.93237 1.77800 1.87913 1.94471 1.99354 1.92296 2.22876 1.92720 2.12694 2.06370 2.10599 2.11349 1.93015 2.23944 2.11313 1.95578 1.91679 1.94055 1.87858 1.88642 1.88316 1.94497 1.92528 1.93896 1.88934 1.87954 1.88363 2.01075 1.85949 1.88835 1.91343 1.92087 1.86467 1.96829 1.83195 1.84566 1.97038 1.92644 1.91495 1.94764 1.91335 1.91074 1.90984 1.91765 1.86266 1.87866 1.90093 1.90103 1.90290 1.90428 1.97374 2.18469 1.90685 2.19155 1.94054 1.93886 1.93811 1.88117 1.88167 1.88092 3.18153 3.16934 1.15867 -2.97262 -0.94819 -1.79842 2.41497 0.39207 -0.06377 3.06339 -3.07831 0.08886 -0.14160 -2.20237 1.92087 -0.08913 3.08575 0.14138 2.20088 -1.91900 -2.23249 0.94100 1.88448 -1.22521 -0.18792 2.98558 -1.11179 3.08444 1.00148 1.05401 -1.03294 -3.11591 3.09292 1.00597 -1.07700 -1.00175 -3.10090 1.09423 3.09975 1.00061 -1.08745 1.08333 -1.01582 -3.10387 0.01402 -3.11771 3.12323 -0.00850 3.12662 -0.01342 0.01548 -3.12455 1.79028 -2.52727 -0.33429 -1.36071 0.60493 2.79791 -0.00597 3.14056 -3.13840 0.00813 -3.12174 -0.00837 0.01831 3.13168 0.00015 3.11125 -3.11761 -0.00652 3.11871 0.01351 -0.02784 -3.13305 1.13102 -0.94188 -3.09212 -3.02611 1.18417 -0.96607 -1.02661 -3.09952 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0.00024 0.00024 0.00024 -0.00017 -0.00017 -0.00255 -0.00336 0.00543 0.00534 0.00543 0.00347 0.00251 -0.00545 -0.00539 -0.00548 -0.00029 -0.00027 -0.00030 -0.00028 -0.00029 -0.00026 -0.00011 -0.00011 -0.00010 -0.00011 -0.00010 -0.00010 -0.00011 -0.00010 -0.00010 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 0.00017 0.00007 0.00014 0.00004 -0.00015 -0.00020 -0.00012 -0.00017 -0.00001 -0.00003 0.00000 0.00009 0.00007 0.00010 0.00009 0.00018 0.00000 0.00009 -0.00082 0.00008 -0.00077 0.00013 -0.00007 0.00081 -0.00082 0.00005 0.00091 -0.00013 0.00082 -0.00022 0.00005 0.00005 0.00003 0.00004 0.00004 0.00002 0.00004 0.00004 0.00002 -0.00007 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 -0.00005 -0.00006 0.00003 0.00003 0.00003 0.00002 0.00006 0.00005 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 3.66485 3.29835 2.88665 2.61447 2.67452 2.81497 2.67946 2.81150 2.36750 2.26752 2.90279 2.93313 2.93656 2.08509 2.70355 2.70237 2.85374 2.70879 2.62974 2.06502 2.08044 2.07898 2.66590 2.62497 2.06706 2.08968 2.08836 2.08798 2.08885 2.08916 2.09037 2.92127 2.91774 2.09508 2.09258 2.88741 2.08357 2.91683 2.09441 2.09200 2.08172 2.08841 2.09047 2.08766 2.09007 1.68859 2.05543 1.84003 1.83716 1.95854 1.93064 1.90603 1.93139 1.84885 1.88507 2.15424 2.05038 2.07814 2.15097 2.11065 2.02153 2.07368 2.10846 2.10104 1.93233 1.77799 1.87914 1.94472 1.99355 1.92296 2.22869 1.92728 2.12694 2.06370 2.10599 2.11348 1.93023 2.23938 2.11312 1.95579 1.91678 1.94055 1.87858 1.88643 1.88317 1.94498 1.92528 1.93895 1.88934 1.87954 1.88363 2.01075 1.85949 1.88835 1.91343 1.92088 1.86467 1.96829 1.83195 1.84564 1.97038 1.92646 1.91496 1.94764 1.91335 1.91074 1.90983 1.91766 1.86267 1.87883 1.90090 1.90101 1.90290 1.90421 1.97369 2.18468 1.90684 2.19157 1.94054 1.93886 1.93811 1.88117 1.88167 1.88092 3.18154 3.16933 1.15866 -2.97263 -0.94821 -1.79818 2.41521 0.39231 -0.06394 3.06322 -3.08086 0.08550 -0.13618 -2.19704 1.92630 -0.08566 3.08826 0.13592 2.19549 -1.92449 -2.23279 0.94074 1.88418 -1.22548 -0.18821 2.98531 -1.11191 3.08433 1.00137 1.05390 -1.03304 -3.11601 3.09281 1.00587 -1.07709 -1.00176 -3.10090 1.09422 3.09973 1.00058 -1.08748 1.08330 -1.01584 -3.10390 0.01419 -3.11764 3.12337 -0.00846 3.12647 -0.01362 0.01536 -3.12473 1.79028 -2.52729 -0.33429 -1.36062 0.60500 2.79800 -0.00588 3.14074 -3.13841 0.00821 -3.12255 -0.00829 0.01754 3.13181 0.00008 3.11205 -3.11844 -0.00647 3.11962 0.01337 -0.02702 -3.13327 1.13107 -0.94183 -3.09209 -3.02607 1.18422 -0.96604 -1.02658 -3.09948 1.03345 -3.08782 1.07669 -0.96106 1.09867 -1.02000 -3.05775 -0.94746 -3.06613 1.17930 2.91383 -0.24226 -1.21880 1.90829 0.93783 -2.21826 -1.04120 -3.13620 1.05393 1.07951 -1.01548 -3.10855 3.11922 1.02422 -1.06884 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.010897 0.001226 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.556529e-11 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 9 9 10 10 11 11 12 13 13 15 15 15 16 16 16 17 17 17 17 18 18 19 19 19 20 20 22 22 22 18 23 11 21 12 20 14 20 21 23 8 15 16 24 9 10 11 13 12 25 26 27 14 14 28 29 30 31 32 33 34 18 19 35 36 21 37 22 38 39 40 41 42 43 44 1.9393 1.7454 1.5275 1.3835 1.4153 1.4896 1.4179 1.4878 1.2528 1.1999 1.5361 1.5522 1.554 1.1034 1.4307 1.43 1.5101 1.4334 1.3916 1.0928 1.1009 1.1001 1.4107 1.3891 1.0938 1.1058 1.1051 1.1049 1.1054 1.1055 1.1062 1.5459 1.544 1.1087 1.1073 1.5279 1.1026 1.5435 1.1083 1.107 1.1015 1.1052 1.1062 1.1047 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 18 11 12 14 8 8 8 15 15 16 7 7 9 8 8 11 8 8 12 2 2 2 9 9 26 3 3 10 9 9 14 4 4 12 7 7 7 29 29 30 7 7 7 32 32 33 18 18 18 19 19 35 1 1 1 17 17 21 17 17 17 22 22 38 3 3 3 4 4 40 2 2 5 19 19 19 42 42 43 1 2 3 4 7 7 7 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 21 20 20 15 16 24 16 24 24 9 10 10 11 13 13 12 25 25 9 26 27 26 27 27 10 14 14 14 28 28 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 19 35 36 35 36 36 17 21 37 21 37 37 22 38 39 38 39 39 4 40 41 40 41 41 5 18 18 42 43 44 43 44 44 96.7489 117.7679 105.409 105.245 112.2151 110.6181 109.2079 110.6602 105.9311 108.0068 123.4293 117.4769 119.0691 123.2415 120.9313 115.825 118.8127 120.8061 120.3811 110.7166 101.8717 107.666 111.4234 114.2213 110.1773 127.6985 110.4206 121.8646 118.241 120.6644 121.094 110.5893 128.3103 121.0732 112.0581 109.8238 111.1852 107.635 108.0841 107.8974 111.4387 110.3103 111.0942 108.2514 107.6899 107.9241 115.2075 106.5408 108.1944 109.6317 110.0578 106.8379 112.7748 104.9631 105.7484 112.8943 110.3767 109.7186 111.5917 109.6271 109.4775 109.4259 109.8735 106.7227 107.6394 108.915 108.9212 109.0279 109.1074 113.0868 125.1733 109.2545 125.5666 111.1846 111.0886 111.0456 107.7832 107.8115 107.7688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 1 23 6 36 -1 182.2882 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 23 23 23 21 21 21 11 11 20 20 12 12 12 20 20 14 14 14 15 15 16 16 24 24 8 8 8 16 16 16 24 24 24 8 8 8 15 15 15 24 24 24 7 7 10 10 7 7 9 9 8 8 8 13 13 13 8 8 11 11 8 8 25 25 3 3 10 10 9 9 28 28 19 19 19 35 35 35 36 36 36 18 18 18 35 35 35 36 36 36 1 1 17 17 37 37 17 17 17 38 38 38 39 39 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 18 18 18 11 11 11 21 21 12 12 20 20 20 14 14 20 20 20 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 17 21 37 9 26 27 5 18 10 14 4 40 41 12 13 3 40 41 9 10 9 10 9 10 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 11 13 11 13 12 25 12 25 2 26 27 2 26 27 14 28 14 28 3 14 3 14 4 13 4 13 4 12 4 12 1 21 37 1 21 37 1 21 37 22 38 39 22 38 39 22 38 39 2 5 2 5 2 5 42 43 44 42 43 44 42 43 66.3867 -170.3186 -54.3276 -103.0419 138.3676 22.4638 -3.654 175.5196 -176.3741 5.0913 -8.1133 -126.1867 110.0579 -5.1069 176.8005 8.1003 126.1009 -109.9508 -127.9123 53.9154 107.973 -70.1993 -10.7669 171.0609 -63.7009 176.7254 57.3803 60.3904 -59.1833 -178.5284 177.2115 57.6378 -61.7073 -57.3961 -177.6683 62.6948 177.6027 57.3305 -62.3064 62.0701 -58.202 -177.8389 0.8033 -178.6317 178.948 -0.487 179.142 -0.769 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.25119999999976 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0.95096 0.88343 1.03370 1.19043 1.21392 0.19584 0.34998 0.41717 1.13235 0.85930 0.95084 0.89797 1.17853 1.06841 1.18548 0.35324 0.26460 0.35674 1.13235 0.85930 0.95046 0.89867 1.13535 1.14443 1.15276 0.29953 0.35986 0.31516 1.13244 0.85919 0.97149 0.84756 1.24723 1.08748 1.07929 0.41121 0.23771 0.32646 1.16038 0.82963 0.95311 0.70651 0.96340 0.88842 0.88609 0.15376 0.19547 0.20835 1.17426 0.81405 0.71803 0.63265 0.88948 0.86690 0.88272 0.08814 0.06576 0.10530 1.17438 0.81381 0.75188 0.43933 0.83888 0.91949 0.83242 -0.00608 -0.26081 0.02067 1.17429 0.81389 0.74732 0.41142 0.85790 0.91600 0.84764 0.05346 -0.21393 0.05940 1.17424 0.81400 0.74313 0.53690 0.86702 0.94017 0.86028 0.18647 0.22113 0.19338 1.17435 0.81404 0.73928 0.74512 0.74224 0.98665 0.88284 0.06193 0.28385 0.12785 1.17435 0.81384 0.77268 0.32424 0.80282 0.96690 0.80962 0.09351 -0.00759 0.10064 1.17427 0.81401 0.74510 0.55043 0.85635 0.94890 0.85227 0.17861 0.19980 0.17450 1.17433 0.81389 0.77182 0.30683 0.87792 0.83699 0.86934 0.06872 0.04531 0.07740 1.17423 0.81420 0.72612 0.70383 0.91430 0.90587 0.89782 0.18584 0.21173 0.17257 1.17423 0.81426 0.72674 0.69245 0.90071 0.90822 0.91113 0.17767 0.21181 0.20473 1.17429 0.81417 0.72461 0.61500 0.93090 0.89758 0.83451 0.22251 0.08382 0.04895 1.17431 0.81393 0.71329 0.82846 0.80081 0.93060 0.90596 0.08708 0.28081 0.12041 1.17425 0.81420 0.72194 0.61533 0.92501 0.86191 0.88246 0.15829 0.09593 0.06878 1.17458 0.81395 0.77942 0.60949 0.91973 0.65912 0.93380 0.13402 0.05278 0.14222 1.17451 0.81384 0.80354 0.19528 0.84515 0.82724 0.81588 0.03561 0.06250 0.10904 1.17421 0.81435 0.72519 0.68170 0.92177 0.92702 0.87398 0.21721 0.23256 0.13134 1.17449 0.81394 0.79036 0.43517 0.91391 0.85673 0.84497 0.17286 0.20013 0.21247 0.50831 0.25811 0.51439 0.21442 0.51377 0.24976 0.50685 0.25273 0.51388 0.21404 0.51694 0.27006 0.51399 0.25836 0.51922 0.25727 0.51461 0.25920 0.51448 0.25996 0.51636 0.27036 0.50685 0.25948 0.50912 0.24320 0.49787 0.16094 0.51671 0.28646 0.51051 0.26826 0.51674 0.24195 0.51685 0.24233 0.51407 0.27155 0.51377 0.26145 0.51385 0.26891 5.8487 -0.0881 0.7746 5.9005 -176.8346 -144.0037 -137.9138 7.9500 3.0514 -1.6009 -23.9172 8.9137 15.0036 7.9500 3.0514 -1.6009 489.2100 117.5509 26.0095 57.2270 8.9550 21.0792 68.2910 61.1506 0.1329 24.6177 -10809.1083 -1913.7377 -1849.7324 620.0267 62.9737 -62.3652 -197.3499 -257.5409 -150.4414 -1901.1521 -1729.0768 -633.8090 -26.4263 -103.9704 39.2674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.25119999999976 AuxInfo=1/0/N:22,15,16,19,17,13,10,11,23,20,7,9,8,14,12,18,21,6,5,2,4,3,1/E:(2,3)/CRV:6.3,7.3,9.2,12.3,13.3,14.3,15.3,17.3,18.1,19.1/rA:44SOOOO1N1CC3C3C3CC3C3C3CCCCCCC3CC2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s2s9;s3s10;s9;s4s12s13;s7;s7;;s1s17;s17;s3s4;s2s5s18;s19;s1s6;s7;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.019802 0.000000 9.487980 6.391588 0.000000 9.099592 5.552132 2.403210 0.000000 2.905996 2.341082 7.443787 7.267366 0.000000 2.944499 6.053712 11.352026 10.639915 5.711854 0.000000 6.068490 3.932916 5.054484 5.759007 3.387458 8.762167 0.000000 6.435723 3.500492 3.782916 4.229050 3.907788 8.851585 1.536093 0.000000 6.096347 2.499194 4.198168 3.784552 3.703069 8.313566 2.613001 1.430666 0.000000 7.568574 4.704695 2.519618 3.645041 5.223823 9.836606 2.536065 1.430035 2.465738 0.000000 5.243561 1.527549 5.700494 5.019122 2.836857 7.519775 3.104831 2.587655 1.510137 3.877646 0.000000 8.238092 5.047067 1.415327 2.325442 6.080100 10.236837 3.815762 2.428932 2.796059 1.391593 4.304293 0.000000 6.969937 3.176882 3.633431 2.526280 4.906278 8.833822 3.922932 2.491936 1.433430 2.862357 2.494234 2.437743 0.000000 7.975661 4.424245 2.320921 1.417940 5.952203 9.776594 4.361147 2.826102 2.422516 2.449395 3.771829 1.410749 1.389072 0.000000 5.978067 4.735774 5.396442 6.465314 3.776069 8.602026 1.552154 2.563526 3.751445 3.044768 4.311865 4.361093 4.926664 5.142852 0.000000 7.367975 5.162244 5.502845 6.417762 4.571273 10.157324 1.553957 2.540765 3.585799 3.162194 4.038484 4.423609 4.780104 5.094918 2.554599 0.000000 2.910634 3.022703 7.374804 6.769551 3.492298 3.981453 5.531214 5.222090 4.710352 6.025306 4.398948 6.295472 5.104550 5.881636 5.484624 7.052019 0.000000 1.939327 2.375489 7.986159 7.319364 2.476100 3.741168 5.276859 5.210854 4.592298 6.302839 3.814479 6.742983 5.242492 6.281863 5.472767 6.678419 1.545873 0.000000 3.427715 3.674419 6.794149 6.696590 3.578114 4.866869 4.917147 4.756659 4.674970 5.368220 4.719796 5.802182 5.215978 5.734035 4.488810 6.465120 1.544001 2.608976 0.000000 9.938244 6.641036 1.489596 1.487758 8.081237 11.528694 6.121847 4.687164 4.672736 3.676609 6.074787 2.311366 3.674619 2.309410 6.587357 6.668748 7.575821 8.264311 7.227944 0.000000 2.761482 1.383516 7.169464 6.654996 1.252833 5.164234 3.939914 3.980755 3.405640 5.231449 2.493340 5.825954 4.334803 5.454544 4.408461 5.252163 2.561669 1.527948 3.073675 7.594770 0.000000 4.780116 4.887860 6.697351 6.688334 5.087348 5.590657 5.893316 5.520475 5.515474 5.774762 5.856850 5.977172 5.761601 5.970204 5.301934 7.419521 2.553501 3.962326 1.543518 7.017298 4.528294 0.000000 1.745417 5.096204 10.510811 9.908692 4.538656 1.199916 7.631387 7.806588 7.327562 8.846697 6.507869 9.340549 7.970975 8.944881 7.497021 8.999706 3.252708 2.757364 4.073140 10.786631 4.083389 5.055404 0.000000 5.229781 3.304882 5.917562 6.282465 2.419604 8.009004 1.103384 2.166165 2.699689 3.443131 2.611668 4.589809 4.126545 4.864774 2.137009 2.166175 5.074438 4.550438 4.666659 6.843942 3.129705 5.866526 6.850251 0.000000 8.081387 5.587956 2.815381 4.484917 5.753906 10.424335 2.731602 2.199940 3.464041 1.092762 4.779865 2.160747 3.954857 3.437137 2.832637 3.085351 6.691409 6.999893 5.829362 4.204152 5.933445 6.157682 9.413913 3.791779 0.000000 5.886416 2.058486 6.113031 5.065527 3.695915 7.956260 4.068594 3.428908 2.169576 4.587297 1.100923 4.783204 2.640942 3.999116 5.366763 4.782959 5.033792 4.381870 5.580256 6.282669 3.222459 6.665460 7.015824 3.599769 5.553198 0.000000 5.116268 2.136281 6.302341 5.918570 2.396937 7.660264 2.723777 2.776565 2.203185 4.185534 1.100144 4.891727 3.434535 4.600251 3.990837 3.478158 4.856577 4.045993 5.050394 6.860825 2.550611 6.327442 6.568103 1.968118 4.918002 1.804961 0.000000 7.046549 3.137998 4.487165 2.838589 5.216418 8.677870 4.811779 3.483588 2.202396 3.956190 2.682007 3.434338 1.093844 2.166889 5.861486 5.664590 5.150297 5.214268 5.565606 4.219905 4.458869 6.125886 7.894430 4.832420 5.048642 2.435601 3.735112 0.000000 6.967720 5.580618 4.906174 6.352072 4.848824 9.484434 2.218368 2.876554 4.231797 2.812605 5.069935 4.105319 5.216551 5.137845 1.105807 2.832097 6.217319 6.391254 5.101234 6.225626 5.385118 5.645534 8.417634 3.082617 2.231484 6.078860 4.858240 6.239824 0.000000 5.991341 5.323001 6.452192 7.543963 3.896991 8.723601 2.189492 3.513358 4.626531 4.085014 4.939399 5.432148 5.896619 6.201960 1.105113 2.787979 6.010357 5.827553 5.013394 7.673888 4.774669 5.930087 7.588809 2.449010 3.783243 5.986000 4.405095 6.785098 1.784523 0.000000 5.227344 4.320889 5.496351 6.370333 3.411058 7.695531 2.206706 2.813595 3.749827 3.324029 4.250696 4.454935 4.828976 5.091323 1.104911 3.524086 4.542645 4.706077 3.431838 6.552426 3.870378 4.227220 6.635088 2.496566 3.296049 5.343279 4.094811 5.689429 1.789461 1.786783 0.000000 7.686944 5.092290 5.690800 6.302488 4.793967 10.451369 2.211848 2.788540 3.469648 3.521280 3.764741 4.574978 4.580871 5.022416 3.525895 1.105368 7.374734 6.875695 6.997471 6.708505 5.380612 8.011089 9.300692 2.536537 3.678040 4.290672 3.191544 5.346459 3.860724 3.796502 4.385937 0.000000 7.403890 5.729476 6.532761 7.504899 4.697743 10.285302 2.197638 3.502029 4.506451 4.167917 4.724679 5.478712 5.785129 6.165520 2.781274 1.105535 7.487872 6.996514 6.854377 7.739264 5.588272 7.890855 9.101249 2.494469 3.962308 5.491241 3.971955 6.629570 3.146351 2.557345 3.797202 1.791505 0.000000 8.233419 5.940315 4.993958 6.263589 5.509262 10.961677 2.208101 2.825916 4.048606 2.911541 4.805580 4.138598 5.037096 5.050433 2.833683 1.106173 7.672820 7.476901 6.956501 6.279135 6.109225 7.726745 9.825034 3.096647 2.531059 5.521661 4.411401 6.012483 2.662956 3.178088 3.852397 1.785650 1.788448 0.000000 3.863446 2.747374 6.750653 5.882116 3.934941 4.776182 5.561095 4.954604 4.244009 5.666647 4.063522 5.714222 4.358877 5.118471 5.709985 7.053728 1.108671 2.143535 2.182503 6.779239 2.830948 2.821335 4.154318 5.204831 6.451255 4.559580 4.747110 4.285491 6.358486 6.391143 4.841078 7.275216 7.634453 7.613856 0.000000 3.055882 3.999752 8.279930 7.599556 4.395726 3.220622 6.611572 6.317476 5.788956 7.068015 5.439037 7.274582 6.086855 6.823713 6.473426 8.135762 1.107347 2.164472 2.186992 8.394280 3.496756 2.758208 2.775134 6.137949 7.711914 5.994732 5.894294 6.042642 7.183663 6.944319 5.483632 8.472025 8.535200 8.753796 1.779495 0.000000 2.477373 2.594403 8.538137 7.579059 3.209649 3.606852 6.060561 5.871843 5.028677 6.988940 4.081259 7.296133 5.508574 6.644122 6.431271 7.393403 2.189143 1.102579 3.549439 8.660231 2.164979 4.741505 2.820804 5.291607 7.778783 4.383082 4.405236 5.258996 7.351621 6.807663 5.721052 7.452690 7.749257 8.224334 2.447582 2.497980 0.000000 3.865045 3.204722 5.913766 5.982511 3.104285 5.756398 3.849999 3.676309 3.740949 4.305557 3.957419 4.851687 4.411013 4.899582 3.483739 5.400425 2.182175 2.879270 1.108310 6.478179 2.754575 2.179154 4.844512 3.703639 4.764519 4.909106 4.257813 4.917569 4.098282 4.125134 2.472470 5.947702 5.847820 5.862596 2.505490 3.099869 3.859607 0.000000 2.947542 4.265290 7.622981 7.697959 3.540247 4.532243 5.163196 5.316243 5.382988 5.998881 5.291301 6.611497 6.107429 6.661197 4.538464 6.658402 2.179296 2.825979 1.107037 8.179857 3.338248 2.183970 3.681794 4.820515 6.331581 6.205117 5.414651 6.495912 5.218743 4.827817 3.482224 7.270881 6.873904 7.201192 3.094465 2.569114 3.845254 1.777628 0.000000 10.942203 7.504231 2.120391 2.120231 8.976114 12.564355 6.854533 5.447849 5.433564 4.407660 6.809554 3.093069 4.406683 3.092231 7.406440 7.205574 8.623294 9.250779 8.309747 1.101527 8.518466 8.118749 11.816046 7.607739 4.850348 6.910524 7.567128 4.869672 6.992256 8.467515 7.477283 7.149364 8.285890 6.733767 7.803378 9.449657 9.605358 7.537002 9.255324 0.000000 10.020193 6.988980 2.123223 2.124003 8.428220 11.397040 6.685542 5.280411 5.269286 4.268284 6.641281 2.979874 4.270573 2.979275 6.955873 7.389603 7.483819 8.357330 7.088640 1.105210 7.868646 6.648757 10.734170 7.387587 4.728853 6.908603 7.470832 4.750052 6.569405 8.053504 6.772513 7.535371 8.426667 7.011118 6.682582 8.200361 8.766715 6.459630 8.063660 1.841089 0.000000 5.457236 4.801462 6.033888 5.827272 5.474852 6.191268 5.992707 5.338671 5.200180 5.455056 5.693512 5.409014 5.180871 5.273286 5.589925 7.494343 2.817106 4.287116 2.200061 6.173551 4.759467 1.106229 5.700746 6.056680 5.943566 6.399641 6.329803 5.486963 5.845948 6.370374 4.594896 7.999046 8.102611 7.734659 2.633141 3.096160 4.921377 2.546407 3.110570 7.268434 5.738933 0.000000 5.415021 5.577148 6.561897 6.937583 5.513098 6.406568 5.847314 5.587176 5.852506 5.662347 6.360658 5.961498 6.172508 6.205192 5.007448 7.306921 3.518409 4.794502 2.197727 7.047101 5.163922 1.104744 5.832514 5.968565 5.853317 7.254809 6.742145 6.692943 5.187011 5.600250 3.952798 8.018825 7.731291 7.498148 3.826284 3.785091 5.674065 2.520553 2.530029 8.136788 6.649347 1.786252 0.000000 4.851710 5.574267 7.721450 7.586907 5.736702 5.073901 6.912350 6.581021 6.490068 6.874494 6.697959 7.036268 6.693959 6.948893 6.300189 8.448345 2.820749 4.257347 2.198141 7.947686 5.125303 1.106014 4.753256 6.800231 7.262201 7.450133 7.166057 6.947854 6.677351 6.843751 5.206132 9.030436 8.872728 8.794519 3.208127 2.569530 4.918088 3.106049 2.546327 9.045167 7.505032 1.787600 1.785915 0.000000 0.3813856 0.1225817 0.1107609 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= 265 266 266 266 267 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 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= 85623 LenC2= 14600 LenP2D= 44937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.71D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 44 MxSgA2= 44. 1 Closed 1 0 1 -1412.16196756199 -1412.08719207310 0.074775488886 -1412.47350691837 -0.386314845274 -1412.50547333664 -0.031966418269 -1412.64448310830 -0.139009771660 -1412.65168052772 -0.007197419416 -1412.65294708743 -0.001266559709 -1412.65307304235 -0.000125954924 -1412.65308571130 -0.000012668946 -1412.65306671420 0.000018997100 -1412.65306560839 0.000001105810 -1412.65306745281 -0.000001844421 -1412.65306764435 -0.000000191540 -1412.65306772906 -0.000000084714 -1412.65306773563 -0.000000006571 -1412.65306773602 -0.000000000392 -1412.65306773606 -0.000000000035 -1412.65306773614 -0.000000000084 -1412.65306774 18 1.408068916248e+03 -7.548145656419e+03 2.609564589718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.30106923e+00 -3.46426932e-02 3.04747865e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016929541 -0.027466313 -0.022771771 -0.009535411 0.016857401 0.009534586 0.009461768 -0.010674513 0.008526591 0.001275186 0.015569989 0.001970496 -0.004113596 -0.059827343 -0.030553385 -0.078057624 0.049350085 0.039271095 -0.007611896 0.004858337 -0.010580617 -0.001421729 -0.010523380 -0.002977797 0.000645207 0.010535450 -0.008910876 -0.004533327 -0.004399564 -0.003286704 0.008281166 0.000534567 -0.013894893 -0.006932152 0.015965139 -0.006051819 -0.003313558 0.001075636 -0.003764146 0.002445651 -0.016504361 0.002532803 -0.008297780 -0.001223546 0.001018576 0.001059088 -0.003841695 -0.004442337 0.003969959 0.003185491 0.013450538 0.010300432 0.024482617 0.004690050 0.001332539 -0.005048753 -0.004987727 0.005182892 0.002216182 0.004947561 0.003824299 0.052358481 0.021654391 0.001684520 -0.004252900 0.003837683 0.059188522 -0.034715586 -0.026566163 0.010641094 -0.008642052 0.011622652 0.001683665 -0.002683548 0.001406430 0.004327124 -0.003706346 0.000572702 0.000839533 0.007986765 0.002579341 -0.000368117 0.003715761 -0.000941370 0.005835919 -0.002518037 0.004914170 -0.002658717 -0.004612285 -0.003188933 0.005861191 -0.004039432 -0.002923870 0.003111781 0.003888066 -0.004064066 -0.003393463 -0.004691401 -0.002809158 0.004309459 -0.002612371 0.004667397 -0.001716794 -0.001426929 -0.002930228 -0.000242783 -0.000508199 -0.002502415 0.000758727 -0.012441418 -0.001485714 -0.009229995 0.006258153 0.007391258 0.000605523 0.001797870 -0.000365582 0.004627034 0.002464695 0.005761755 0.005879554 0.002521942 0.004494405 0.005387875 0.003657838 0.000647256 0.000831227 -0.005459313 0.001199284 -0.004994451 0.002538821 0.003308551 0.078057624 0.015022497 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1412.68315983528 -1412.68319255712 -0.000032721833 -1412.68319270531 -0.000000148196 -1412.68319273865 -0.000000033340 -1412.68319294112 -0.000000202472 -1412.68319295600 -0.000000014881 -1412.68319295697 -0.000000000966 -1412.68319295726 -0.000000000284 -1412.68319295725 0.000000000004 -1412.68319296 9 1.406690494291e+03 -7.441882638285e+03 2.557361116344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 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 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 -88.140336 -18.827542 -18.823864 -18.822384 -18.786429 -14.023587 -10.055908 -10.029011 -9.983518 -9.981044 -9.978976 -9.974979 -9.962395 -9.933458 -9.932075 -9.927698 -9.922684 -9.922173 -9.913465 -9.903518 -9.889877 -9.889679 -9.887943 -7.740244 -5.764250 -5.758463 -5.748713 -1.040726 -1.029259 -0.957539 -0.953867 -0.841653 -0.806683 -0.781841 -0.741241 -0.729342 -0.720102 -0.686301 -0.684337 -0.659434 -0.624078 -0.618780 -0.603842 -0.582856 -0.567541 -0.545243 -0.526299 -0.519762 -0.486319 -0.475896 -0.472906 -0.468985 -0.454185 -0.452613 -0.442451 -0.427787 -0.423521 -0.415142 -0.409826 -0.398785 -0.391021 -0.383986 -0.378814 -0.377350 -0.372524 -0.360784 -0.360381 -0.355093 -0.342356 -0.340041 -0.333092 -0.332691 -0.330697 -0.323809 -0.323470 -0.315519 -0.309265 -0.307639 -0.305153 -0.298999 -0.296744 -0.291698 -0.288605 -0.282146 -0.274801 -0.252649 -0.232546 -0.231097 -0.196655 -0.074783 -0.068400 -0.054654 -0.045694 -0.012518 -0.004685 0.010662 0.014699 0.039044 0.043536 0.056553 0.065425 0.071625 0.080821 0.091361 0.091973 0.097996 0.102597 0.113066 0.116662 0.119694 0.124730 0.129252 0.134152 0.135579 0.138489 0.151059 0.154498 0.157775 0.164056 0.167841 0.168038 0.170356 0.177728 0.178211 0.185702 0.189945 0.193799 0.198630 0.203893 0.211875 0.214071 0.221209 0.223629 0.230533 0.234792 0.244630 0.248058 0.252629 0.254222 0.265685 0.266478 0.272164 0.276385 0.281515 0.288826 0.292897 0.296574 0.311011 0.313690 0.321044 0.326399 0.331715 0.334721 0.340549 0.345423 0.350310 0.358101 0.366040 0.370636 0.373660 0.381084 0.385039 0.389143 0.393984 0.394390 0.402067 0.404313 0.415783 0.419927 0.434557 0.437933 0.445226 0.454180 0.456425 0.461159 0.462533 0.474948 0.488455 0.502187 0.512628 0.520274 0.532216 0.541469 0.548534 0.560820 0.568891 0.569518 0.603469 0.606481 0.613391 0.615319 0.641712 0.650365 0.675429 0.694476 0.700565 0.715567 0.721945 0.737755 0.745376 0.771679 0.782112 0.795377 0.802586 0.815762 0.826845 0.838769 0.851592 0.867183 0.879122 0.891025 0.902786 0.914485 0.925776 0.942199 0.957821 0.963563 0.971127 0.985638 1.000377 1.015191 1.033529 1.050125 1.054602 1.064879 1.067943 1.084225 1.089559 1.106616 1.108777 1.126149 1.132560 1.136657 1.145159 1.156978 1.161483 1.190832 1.213766 1.226361 1.251260 1.264505 1.272436 1.300660 1.323603 1.330624 1.372794 1.384920 1.389915 1.449919 1.695911 1.731173 1.743157 1.759341 5.106621 5.118299 5.213516 7.378102 22.284544 22.372604 22.445049 22.451297 22.510917 22.540050 22.560564 22.568208 22.587214 22.597991 22.629616 22.634533 22.660788 22.682308 22.697817 22.708731 22.784040 31.473720 41.495561 41.518659 41.530684 41.536849 191.619121 121.096230 29.115499 29.116312 29.116379 29.116667 22.048082 15.956212 15.959624 15.953196 15.953302 15.956704 15.957567 15.950113 15.955354 15.955406 15.953827 15.953316 15.957450 15.958209 15.958334 15.956918 15.957639 15.956755 18.394174 17.453163 17.462502 17.475443 2.307418 2.490226 2.815802 2.809428 2.212502 1.543587 1.710246 1.548432 1.668789 1.701462 1.716891 1.629427 1.685672 1.754512 1.353232 1.585318 1.588190 1.739272 1.355473 1.490483 1.816716 1.325909 1.484814 1.268221 1.544920 1.607073 1.472467 1.465453 2.093178 1.267569 1.288043 1.433955 1.542107 1.239663 1.238126 1.276449 1.356103 1.338394 1.406147 1.192936 1.441757 1.066589 1.323062 2.287155 1.790635 1.384071 1.854834 2.234501 1.444404 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74113 1.22722 0.97927 1.00638 1.11157 0.82109 1.78788 1.79981 1.80522 0.21249 0.21061 0.20944 0.56479 0.71850 0.79166 0.31438 0.61814 0.74913 1.13245 0.85922 0.95451 0.89918 1.00623 1.18080 1.21588 0.20278 0.36041 0.43753 1.13242 0.85924 0.95445 0.90969 1.16974 1.07028 1.16458 0.36589 0.28691 0.34920 1.13242 0.85925 0.95404 0.91003 1.14056 1.12967 1.13484 0.32187 0.36445 0.31595 1.13254 0.85913 0.97569 0.86492 1.26210 1.05358 1.05835 0.43160 0.25970 0.33743 1.16050 0.82956 0.96115 0.74123 0.92732 0.86610 0.89706 0.17310 0.21402 0.22235 1.17429 0.81406 0.71782 0.64394 0.90194 0.85687 0.86895 0.12596 0.06994 0.08929 1.17443 0.81385 0.75212 0.46632 0.83237 0.90631 0.82433 -0.00780 -0.24525 0.02785 1.17434 0.81395 0.74654 0.43837 0.84990 0.90409 0.84416 0.04712 -0.20949 0.06234 1.17428 0.81401 0.74356 0.55516 0.86207 0.93459 0.85198 0.17958 0.21137 0.19544 1.17441 0.81402 0.74122 0.75346 0.72065 0.98775 0.87984 0.06245 0.25411 0.14059 1.17439 0.81386 0.77144 0.33908 0.78973 0.95989 0.81286 0.08943 -0.01590 0.10522 1.17431 0.81403 0.74564 0.56487 0.84864 0.94412 0.84492 0.17750 0.18959 0.17536 1.17436 0.81390 0.76970 0.32682 0.87375 0.83939 0.85749 0.06095 0.03490 0.08573 1.17427 0.81428 0.72535 0.70451 0.91447 0.88547 0.89956 0.20592 0.18737 0.18915 1.17428 0.81429 0.72619 0.69588 0.89291 0.91080 0.89346 0.17635 0.22610 0.18607 1.17431 0.81419 0.72581 0.62334 0.93154 0.90266 0.82060 0.19654 0.11848 0.03451 1.17444 0.81392 0.71529 0.83729 0.78375 0.89224 0.90213 0.11602 0.22080 0.12002 1.17428 0.81427 0.72311 0.61937 0.91929 0.87132 0.86949 0.15999 0.12145 0.06208 1.17463 0.81398 0.77787 0.62041 0.93435 0.65298 0.90347 0.14897 0.05522 0.12062 1.17462 0.81388 0.80501 0.23537 0.83773 0.80922 0.79191 0.02671 0.06585 0.12622 1.17425 0.81437 0.72432 0.69170 0.91993 0.92141 0.86164 0.22390 0.22825 0.12629 1.17463 0.81396 0.79309 0.46228 0.87979 0.82835 0.82851 0.16668 0.20480 0.21044 0.51656 0.23012 0.51185 0.22662 0.51465 0.24912 0.50992 0.24250 0.51113 0.22448 0.51274 0.28200 0.51048 0.26613 0.51175 0.25980 0.51112 0.26855 0.51069 0.26806 0.51149 0.27257 0.50787 0.25527 0.50973 0.24287 0.50549 0.16832 0.51482 0.27485 0.51111 0.27252 0.51435 0.24264 0.51415 0.24859 0.51036 0.27922 0.51061 0.26744 0.51004 0.27459 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.331271 -0.248989 -0.262403 -0.263074 -0.235027 0.007603 -0.263054 0.455465 0.328684 -0.522044 -0.528502 0.160016 -0.478980 0.163010 -0.700366 -0.696331 -0.341963 -0.575896 -0.334647 -0.202498 0.313489 -0.686058 -0.362525 0.253321 0.261528 0.236227 0.247581 0.264387 0.205253 0.223395 0.228450 0.220333 0.221242 0.215939 0.236860 0.247406 0.326191 0.210329 0.216369 0.243013 0.237258 0.210417 0.221950 0.215369 0.00000 2.36405686e+00 1.35140933e-01 1.89365929e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0088 0.3435 0.4813 6.0379 -179.9683 -143.4026 -137.7421 4.3520 6.0424 -1.7680 -26.2640 10.3017 15.9623 4.3520 6.0424 -1.7680 516.1076 146.7077 23.9021 57.8019 32.1288 6.1462 85.8182 70.1403 -6.7610 27.4704 -11675.2096 -1880.6281 -2077.6350 551.6514 254.4225 -34.4633 -289.7293 -198.7457 -262.4902 -1963.4470 -1872.0390 -673.9104 -71.5053 -103.0782 53.5903 0 -1412.683193 9.71E-9 3.218E-6 -19.5266095,7.6590607,11.8675489,3.2355789,4.4923955,-1.3144788 C01 [X(C17H21N1O4S1)] 2.3640569 0.1351409 0.1893659 @ -0.000008407 -0.000001460 0.000004416 0.000001253 0.000000848 0.000001194 -0.000003599 -0.000001601 -0.000004982 -0.000002950 -0.000002555 -0.000003284 -0.000001002 0.000005551 0.000004071 -0.000004359 0.000003877 0.000010715 -0.000002485 -0.000001550 -0.000001413 -0.000002067 0.000001377 -0.000000792 -0.000002642 -0.000003011 -0.000002615 0.000000541 0.000000716 -0.000003579 -0.000004335 0.000000663 0.000002495 0.000005147 -0.000002511 -0.000002147 0.000001814 0.000000133 -0.000001515 0.000002823 0.000004067 -0.000003363 -0.000000843 0.000001907 -0.000001743 -0.000004675 0.000001313 -0.000001431 0.000000278 0.000002023 0.000001167 0.000005634 0.000006374 0.000012465 0.000001399 -0.000000960 0.000001898 0.000005407 0.000000563 -0.000005452 -0.000001103 -0.000008979 -0.000002511 0.000003934 -0.000000110 0.000002198 0.000006117 -0.000003879 0.000002851 -0.000002184 0.000000673 -0.000001312 -0.000000353 -0.000001161 -0.000003322 -0.000002356 -0.000000438 0.000000311 -0.000003228 -0.000000815 -0.000001429 -0.000000595 0.000000040 -0.000001885 0.000000583 -0.000000549 -0.000001455 -0.000002113 0.000000023 -0.000000468 -0.000000599 0.000000273 0.000000739 -0.000003518 0.000000159 -0.000003519 -0.000003746 -0.000000386 -0.000002813 -0.000002248 -0.000000521 -0.000003585 0.000001298 -0.000000080 0.000002822 0.000001633 0.000000531 0.000003877 -0.000001061 -0.000000685 0.000002382 0.000001947 0.000000502 0.000001211 0.000001194 0.000000517 0.000004064 0.000003704 -0.000000589 -0.000006560 0.000004320 -0.000000540 -0.000005536 0.000004237 0.000000199 0.000001829 0.000003686 -0.000000410 0.000002201 0.000003515 0.000000460 0.000003806 314.25119999999976 AuxInfo=1/0/N:22,15,16,19,17,13,10,11,23,20,7,9,8,14,12,18,21,6,5,2,4,3,1/E:(2,3)/CRV:6.3,7.3,9.2,12.3,13.3,14.3,15.3,17.3,18.1,19.1/rA:44SOOOO1N1CC3C3C3CC3C3C3CCCCCCC3CC2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s2s9;s3s10;s9;s4s12s13;s7;s7;;s1s17;s17;s3s4;s2s5s18;s19;s1s6;s7;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000250968 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H21NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.25119999999976 0 1 AuxInfo=1/0/N:22,15,16,19,17,13,10,11,23,20,7,9,8,14,12,18,21,6,5,2,4,3,1/E:(2,3)/CRV:6.3,7.3,9.2,12.3,13.3,14.3,15.3,17.3,18.1,19.1/rA:44SOOOO1N1CC3C3C3CC3C3C3CCCCCCC3CC2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s2s9;s3s10;s9;s4s12s13;s7;s7;;s1s17;s17;s3s4;s2s5s18;s19;s1s6;s7;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13083.inp" -scrdir="/scratch/" chk=000250968-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 000250968 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000302 0.000069 0.073846 0.026020 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.918770e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2065.1478001654 280 648 280 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.25119999999976 AuxInfo=1/0/N:22,15,16,19,17,13,10,11,23,20,7,9,8,14,12,18,21,6,5,2,4,3,1/E:(2,3)/CRV:6.3,7.3,9.2,12.3,13.3,14.3,15.3,17.3,18.1,19.1/rA:44SOOOO1N1CC3C3C3CC3C3C3CCCCCCC3CC2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s2s9;s3s10;s9;s4s12s13;s7;s7;;s1s17;s17;s3s4;s2s5s18;s19;s1s6;s7;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.019802 0.000000 9.487980 6.391588 0.000000 9.099592 5.552132 2.403211 0.000000 2.905995 2.341082 7.443788 7.267366 0.000000 2.944500 6.053712 11.352026 10.639915 5.711855 0.000000 6.068490 3.932916 5.054485 5.759007 3.387459 8.762168 0.000000 6.435723 3.500492 3.782917 4.229050 3.907789 8.851586 1.536093 0.000000 6.096347 2.499193 4.198169 3.784553 3.703069 8.313566 2.613001 1.430665 0.000000 7.568574 4.704695 2.519619 3.645041 5.223824 9.836606 2.536065 1.430035 2.465738 0.000000 5.243561 1.527550 5.700494 5.019122 2.836857 7.519776 3.104831 2.587655 1.510136 3.877645 0.000000 8.238093 5.047067 1.415327 2.325442 6.080101 10.236837 3.815762 2.428933 2.796059 1.391594 4.304293 0.000000 6.969936 3.176881 3.633431 2.526280 4.906278 8.833822 3.922933 2.491936 1.433431 2.862357 2.494233 2.437744 0.000000 7.975660 4.424245 2.320921 1.417940 5.952203 9.776594 4.361147 2.826101 2.422516 2.449395 3.771829 1.410749 1.389072 0.000000 5.978067 4.735773 5.396443 6.465315 3.776069 8.602026 1.552154 2.563526 3.751445 3.044769 4.311864 4.361094 4.926665 5.142851 0.000000 7.367975 5.162244 5.502846 6.417762 4.571274 10.157324 1.553956 2.540765 3.585798 3.162194 4.038484 4.423610 4.780104 5.094918 2.554599 0.000000 2.910633 3.022703 7.374804 6.769551 3.492298 3.981453 5.531214 5.222090 4.710352 6.025306 4.398948 6.295472 5.104550 5.881636 5.484623 7.052018 0.000000 1.939327 2.375489 7.986159 7.319364 2.476100 3.741168 5.276860 5.210854 4.592299 6.302840 3.814480 6.742984 5.242492 6.281863 5.472767 6.678419 1.545873 0.000000 3.427715 3.674418 6.794149 6.696590 3.578114 4.866869 4.917148 4.756659 4.674970 5.368220 4.719795 5.802182 5.215978 5.734035 4.488809 6.465120 1.544001 2.608976 0.000000 9.938244 6.641037 1.489595 1.487759 8.081238 11.528695 6.121847 4.687164 4.672737 3.676609 6.074788 2.311365 3.674620 2.309410 6.587357 6.668749 7.575821 8.264312 7.227945 0.000000 2.761482 1.383515 7.169464 6.654996 1.252833 5.164234 3.939915 3.980755 3.405640 5.231449 2.493340 5.825955 4.334803 5.454544 4.408460 5.252163 2.561669 1.527948 3.073675 7.594770 0.000000 4.780116 4.887860 6.697351 6.688334 5.087349 5.590658 5.893317 5.520475 5.515474 5.774762 5.856850 5.977172 5.761601 5.970203 5.301934 7.419521 2.553502 3.962327 1.543518 7.017298 4.528295 0.000000 1.745418 5.096204 10.510811 9.908692 4.538656 1.199915 7.631388 7.806589 7.327562 8.846697 6.507869 9.340550 7.970974 8.944881 7.497021 8.999706 3.252708 2.757364 4.073140 10.786632 4.083389 5.055405 0.000000 5.229781 3.304882 5.917563 6.282465 2.419604 8.009004 1.103384 2.166165 2.699688 3.443131 2.611668 4.589810 4.126545 4.864774 2.137008 2.166175 5.074437 4.550438 4.666658 6.843942 3.129705 5.866526 6.850251 0.000000 8.081387 5.587956 2.815381 4.484917 5.753906 10.424336 2.731602 2.199941 3.464041 1.092762 4.779865 2.160748 3.954858 3.437137 2.832637 3.085351 6.691410 6.999894 5.829363 4.204152 5.933445 6.157683 9.413914 3.791779 0.000000 5.886415 2.058486 6.113032 5.065527 3.695915 7.956260 4.068594 3.428907 2.169575 4.587297 1.100923 4.783205 2.640941 3.999117 5.366762 4.782959 5.033791 4.381870 5.580255 6.282670 3.222459 6.665459 7.015824 3.599769 5.553198 0.000000 5.116267 2.136281 6.302341 5.918571 2.396937 7.660264 2.723777 2.776565 2.203185 4.185534 1.100144 4.891728 3.434535 4.600251 3.990837 3.478158 4.856576 4.045992 5.050393 6.860826 2.550610 6.327442 6.568103 1.968118 4.918003 1.804961 0.000000 7.046549 3.137998 4.487165 2.838589 5.216419 8.677871 4.811779 3.483588 2.202397 3.956190 2.682007 3.434338 1.093843 2.166890 5.861486 5.664591 5.150298 5.214268 5.565606 4.219906 4.458870 6.125887 7.894430 4.832420 5.048642 2.435601 3.735112 0.000000 6.967720 5.580618 4.906175 6.352073 4.848824 9.484434 2.218368 2.876554 4.231797 2.812606 5.069934 4.105320 5.216552 5.137845 1.105807 2.832096 6.217319 6.391254 5.101234 6.225626 5.385118 5.645534 8.417634 3.082616 2.231484 6.078860 4.858239 6.239824 0.000000 5.991341 5.323001 6.452192 7.543963 3.896991 8.723601 2.189492 3.513358 4.626531 4.085014 4.939399 5.432149 5.896619 6.201959 1.105112 2.787979 6.010357 5.827554 5.013394 7.673888 4.774669 5.930087 7.588810 2.449010 3.783242 5.985999 4.405095 6.785098 1.784522 0.000000 5.227344 4.320888 5.496351 6.370333 3.411059 7.695531 2.206706 2.813595 3.749827 3.324030 4.250695 4.454936 4.828976 5.091323 1.104910 3.524086 4.542645 4.706078 3.431838 6.552426 3.870378 4.227220 6.635088 2.496565 3.296050 5.343279 4.094811 5.689429 1.789461 1.786783 0.000000 7.686944 5.092290 5.690801 6.302488 4.793968 10.451369 2.211848 2.788540 3.469648 3.521280 3.764741 4.574978 4.580871 5.022416 3.525895 1.105368 7.374734 6.875696 6.997471 6.708506 5.380612 8.011089 9.300692 2.536537 3.678040 4.290672 3.191544 5.346459 3.860724 3.796502 4.385937 0.000000 7.403890 5.729476 6.532761 7.504899 4.697743 10.285303 2.197637 3.502030 4.506451 4.167918 4.724679 5.478713 5.785129 6.165520 2.781274 1.105535 7.487872 6.996515 6.854377 7.739264 5.588272 7.890856 9.101250 2.494469 3.962308 5.491241 3.971955 6.629570 3.146351 2.557345 3.797203 1.791505 0.000000 8.233419 5.940315 4.993958 6.263589 5.509262 10.961676 2.208100 2.825916 4.048605 2.911541 4.805580 4.138599 5.037096 5.050433 2.833683 1.106173 7.672820 7.476901 6.956500 6.279135 6.109225 7.726745 9.825034 3.096647 2.531059 5.521660 4.411401 6.012483 2.662956 3.178088 3.852397 1.785650 1.788448 0.000000 3.863446 2.747374 6.750653 5.882116 3.934942 4.776182 5.561096 4.954604 4.244009 5.666647 4.063522 5.714222 4.358876 5.118471 5.709984 7.053727 1.108671 2.143536 2.182502 6.779239 2.830948 2.821334 4.154318 5.204831 6.451255 4.559580 4.747110 4.285491 6.358486 6.391143 4.841078 7.275216 7.634453 7.613856 0.000000 3.055883 3.999752 8.279930 7.599556 4.395726 3.220621 6.611573 6.317477 5.788956 7.068015 5.439037 7.274583 6.086855 6.823713 6.473426 8.135762 1.107347 2.164473 2.186992 8.394281 3.496757 2.758209 2.775133 6.137950 7.711915 5.994732 5.894294 6.042642 7.183664 6.944319 5.483632 8.472026 8.535201 8.753796 1.779495 0.000000 2.477373 2.594403 8.538137 7.579058 3.209649 3.606852 6.060562 5.871843 5.028676 6.988940 4.081259 7.296133 5.508574 6.644122 6.431270 7.393403 2.189143 1.102578 3.549438 8.660231 2.164979 4.741505 2.820804 5.291606 7.778783 4.383081 4.405236 5.258996 7.351621 6.807662 5.721052 7.452690 7.749257 8.224333 2.447582 2.497980 0.000000 3.865045 3.204721 5.913767 5.982511 3.104285 5.756398 3.849999 3.676309 3.740949 4.305557 3.957419 4.851687 4.411013 4.899582 3.483739 5.400425 2.182175 2.879270 1.108310 6.478179 2.754575 2.179154 4.844512 3.703639 4.764520 4.909106 4.257813 4.917570 4.098282 4.125134 2.472470 5.947702 5.847820 5.862596 2.505489 3.099870 3.859607 0.000000 2.947542 4.265289 7.622981 7.697959 3.540247 4.532243 5.163197 5.316243 5.382987 5.998881 5.291300 6.611497 6.107428 6.661197 4.538464 6.658401 2.179296 2.825979 1.107037 8.179857 3.338248 2.183970 3.681795 4.820514 6.331581 6.205116 5.414650 6.495912 5.218742 4.827817 3.482223 7.270881 6.873904 7.201191 3.094464 2.569114 3.845253 1.777627 0.000000 10.942203 7.504231 2.120390 2.120231 8.976115 12.564355 6.854532 5.447849 5.433564 4.407660 6.809553 3.093068 4.406683 3.092231 7.406440 7.205574 8.623294 9.250779 8.309747 1.101526 8.518466 8.118749 11.816046 7.607739 4.850348 6.910525 7.567128 4.869672 6.992257 8.467515 7.477283 7.149364 8.285890 6.733767 7.803378 9.449657 9.605358 7.537002 9.255324 0.000000 10.020192 6.988980 2.123222 2.124003 8.428220 11.397040 6.685542 5.280411 5.269286 4.268284 6.641280 2.979873 4.270573 2.979274 6.955873 7.389603 7.483819 8.357330 7.088640 1.105209 7.868645 6.648757 10.734169 7.387586 4.728853 6.908603 7.470831 4.750052 6.569405 8.053503 6.772513 7.535371 8.426667 7.011118 6.682582 8.200361 8.766715 6.459629 8.063659 1.841089 0.000000 5.457236 4.801462 6.033888 5.827272 5.474853 6.191268 5.992707 5.338671 5.200180 5.455056 5.693511 5.409014 5.180871 5.273286 5.589925 7.494343 2.817106 4.287116 2.200061 6.173551 4.759467 1.106228 5.700745 6.056680 5.943566 6.399640 6.329802 5.486963 5.845948 6.370374 4.594896 7.999046 8.102611 7.734659 2.633140 3.096160 4.921377 2.546407 3.110569 7.268434 5.738933 0.000000 5.415020 5.577147 6.561897 6.937583 5.513098 6.406567 5.847315 5.587176 5.852506 5.662347 6.360657 5.961498 6.172508 6.205192 5.007448 7.306920 3.518408 4.794502 2.197726 7.047101 5.163922 1.104743 5.832513 5.968564 5.853318 7.254809 6.742144 6.692943 5.187011 5.600250 3.952798 8.018825 7.731291 7.498147 3.826283 3.785091 5.674064 2.520552 2.530028 8.136788 6.649347 1.786252 0.000000 4.851710 5.574267 7.721450 7.586907 5.736702 5.073902 6.912350 6.581021 6.490068 6.874495 6.697959 7.036269 6.693959 6.948893 6.300189 8.448345 2.820749 4.257348 2.198142 7.947686 5.125304 1.106014 4.753256 6.800231 7.262202 7.450133 7.166057 6.947855 6.677351 6.843751 5.206132 9.030436 8.872729 8.794519 3.208127 2.569530 4.918088 3.106049 2.546326 9.045168 7.505032 1.787601 1.785914 0.000000 C17H21NO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.25119999999976 AuxInfo=1/0/N:22,15,16,19,17,13,10,11,23,20,7,9,8,14,12,18,21,6,5,2,4,3,1/E:(2,3)/CRV:6.3,7.3,9.2,12.3,13.3,14.3,15.3,17.3,18.1,19.1/rA:44SOOOO1N1CC3C3C3CC3C3C3CCCCCCC3CC2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s2s9;s3s10;s9;s4s12s13;s7;s7;;s1s17;s17;s3s4;s2s5s18;s19;s1s6;s7;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3813856 0.1225817 0.1107609 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= 85623 LenC2= 14600 LenP2D= 44937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.71D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 268 269 269 269 269 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1412.20536096523 -1412.03780165745 0.167559307788 -1412.45966007978 -0.421858422330 -1412.55828077085 -0.098620691077 -1412.67125652229 -0.112975751433 -1412.68178018165 -0.010523659362 -1412.68276478330 -0.000984601651 -1412.68292068226 -0.000155898963 -1412.68297474889 -0.000054066625 -1412.68298050018 -0.000005751290 -1412.68308157449 -0.000101074314 -1412.68308226619 -0.000000691698 -1412.68308197165 0.000000294541 -1412.68308253626 -0.000000564617 -1412.68308265442 -0.000000118157 -1412.68308265680 -0.000000002381 -1412.68308265706 -0.000000000259 -1412.68308265718 -0.000000000115 -1412.68308265719 -0.000000000014 -1412.68308266 19 1.406691102181e+03 -7.441884146582e+03 2.557362161579e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 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= 39340 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944373. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 4.12D+02 7.79D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 2.61D+02 4.73D+00. 132 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 1.36D+00 1.59D-01. 132 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 1.08D-03 5.24D-03. 89 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 1.88D-07 3.84D-05. 11 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.25D-11 4.06D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 3.03D-15 9.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 631 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.245 17.539 215.360 -9.601 11.857 171.858 446.641 36.561 417.475 -32.972 55.942 324.139 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5166.800S 2018-02-10T00:11:31.000+01:00 -88.14033 -18.82754 -18.82384 -18.82236 -18.78641 -14.02359 -10.05590 -10.02900 -9.98350 -9.98102 -9.97897 -9.97498 -9.96239 -9.93343 -9.93206 -9.92767 -9.92267 -9.92218 -9.91346 -9.90353 -9.88988 -9.88969 -9.88793 -7.74024 -5.76424 -5.75846 -5.74871 -1.04071 -1.02925 -0.95752 -0.95386 -0.84165 -0.80666 -0.78184 -0.74123 -0.72934 -0.72011 -0.68630 -0.68433 -0.65943 -0.62407 -0.61878 -0.60384 -0.58285 -0.56753 -0.54525 -0.52629 -0.51976 -0.48631 -0.47589 -0.47289 -0.46898 -0.45418 -0.45260 -0.44245 -0.42778 -0.42352 -0.41514 -0.40982 -0.39878 -0.39102 -0.38398 -0.37882 -0.37734 -0.37252 -0.36078 -0.36037 -0.35509 -0.34235 -0.34004 -0.33307 -0.33268 -0.33070 -0.32381 -0.32345 -0.31553 -0.30926 -0.30764 -0.30516 -0.29899 -0.29675 -0.29169 -0.28861 -0.28213 -0.27478 -0.25263 -0.23254 -0.23109 -0.19665 -0.07477 -0.06839 -0.05465 -0.04567 -0.01251 -0.00469 0.01066 0.01471 0.03911 0.04354 0.05659 0.06545 0.07162 0.08083 0.09139 0.09199 0.09799 0.10260 0.11306 0.11666 0.11970 0.12473 0.12923 0.13415 0.13558 0.13849 0.15105 0.15449 0.15777 0.16404 0.16785 0.16805 0.17035 0.17772 0.17821 0.18570 0.18996 0.19379 0.19865 0.20388 0.21187 0.21408 0.22126 0.22392 0.23055 0.23484 0.24465 0.24815 0.25261 0.25423 0.26570 0.26650 0.27220 0.27638 0.28150 0.28885 0.29292 0.29659 0.31101 0.31378 0.32104 0.32639 0.33174 0.33472 0.34061 0.34542 0.35035 0.35826 0.36606 0.37065 0.37370 0.38111 0.38506 0.38915 0.39400 0.39440 0.40208 0.40430 0.41582 0.42008 0.43455 0.43802 0.44525 0.45418 0.45643 0.46118 0.46256 0.47495 0.48846 0.50220 0.51265 0.52028 0.53223 0.54146 0.54856 0.56084 0.56888 0.56953 0.60346 0.60650 0.61340 0.61534 0.64171 0.65038 0.67545 0.69453 0.70059 0.71558 0.72196 0.73779 0.74537 0.77170 0.78215 0.79540 0.80263 0.81579 0.82685 0.83877 0.85160 0.86719 0.87913 0.89102 0.90279 0.91449 0.92578 0.94220 0.95781 0.96358 0.97113 0.98566 1.00038 1.01521 1.03354 1.05013 1.05460 1.06494 1.06794 1.08427 1.08956 1.10663 1.10879 1.12614 1.13258 1.13667 1.14520 1.15699 1.16151 1.19085 1.21376 1.22640 1.25127 1.26450 1.27245 1.30067 1.32364 1.33061 1.37279 1.38492 1.38991 1.44994 1.69593 1.73117 1.74319 1.75935 5.10664 5.11829 5.21352 7.37812 22.28456 22.37261 22.44505 22.45130 22.51093 22.54005 22.56059 22.56821 22.58721 22.59800 22.62962 22.63454 22.66078 22.68232 22.69784 22.70875 22.78406 31.47371 41.49557 41.51868 41.53070 41.53687 191.61913 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.331384 -0.248942 -0.262567 -0.263226 -0.235032 0.007604 -0.262981 0.455628 0.328768 -0.521977 -0.528635 0.160118 -0.479026 0.162978 -0.700415 -0.696511 -0.342074 -0.576061 -0.334626 -0.202213 0.313494 -0.686142 -0.362564 0.253301 0.261535 0.236247 0.247641 0.264332 0.205266 0.223395 0.228447 0.220351 0.221276 0.215975 0.236897 0.247460 0.326202 0.210337 0.216383 0.242980 0.237183 0.210434 0.221977 0.215399 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 S O O O O N C C C C C C C C C C C C C C C C C 0.331384 -0.248942 -0.262567 -0.263226 -0.235032 0.007604 -0.009679 0.455628 0.328768 -0.260442 -0.044747 0.160118 -0.214694 0.162978 -0.043307 -0.038910 0.142283 -0.249859 0.092094 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