Gaussian 09 GINC-KIMIK2063 CBGUSER 000178701 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.20149999999984 0 1 AuxInfo=1/0/N:8,19,22,20,21,12,17,18,10,13,5,9,6,14,4,16,15,7,11,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,16.3,17.3,18.3,19.3,20.1/rA:44OOO1CCCC3CC3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s7;s7;s2s9;s10;s11s12;s2;s14;s1s3;s15;s15;s16;s17;s18;s20s21;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s12;s13;s14;s14;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2871.inp" -scrdir="/scratch/" chk=000178701.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178701 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 14 14 14 15 15 16 17 17 18 18 19 19 19 20 20 21 21 22 6 16 11 14 16 5 6 8 23 7 24 25 26 27 9 10 28 29 30 11 31 12 32 13 13 33 34 15 35 36 17 18 19 20 37 21 38 39 40 41 22 42 22 43 44 1.4208 1.368 1.361 1.4268 1.2236 1.5438 1.5363 1.5331 1.0979 1.5092 1.0985 1.0986 1.0951 1.0978 1.3859 1.3861 1.0954 1.0951 1.0952 1.395 1.0837 1.3948 1.0862 1.3949 1.3948 1.086 1.0865 1.5005 1.0984 1.0982 1.3904 1.3904 1.4987 1.3949 1.0865 1.3949 1.0866 1.0927 1.0929 1.0938 1.3946 1.0861 1.3949 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 5 5 5 6 6 8 4 4 4 7 7 24 1 1 1 4 4 26 5 5 9 4 4 4 28 28 29 7 7 11 7 7 12 2 2 9 10 10 13 11 11 12 2 2 2 15 15 35 14 14 17 1 1 3 15 15 20 15 15 21 16 16 16 39 39 40 17 17 22 18 18 22 20 20 21 1 2 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 16 14 6 8 23 8 23 23 7 24 25 24 25 25 4 26 27 26 27 27 9 10 10 28 29 30 29 30 30 11 31 31 12 32 32 9 13 13 13 33 33 12 34 34 15 35 36 35 36 36 17 18 18 3 19 19 20 37 37 21 38 38 39 40 41 40 41 41 22 42 42 22 43 43 21 44 44 115.8359 117.0782 112.919 109.1904 108.6452 110.2996 107.6154 108.0333 113.8104 110.2866 109.4013 109.2637 108.7323 104.9598 110.8917 110.3537 108.4785 111.3224 108.6101 107.0491 119.3575 119.3527 121.2898 110.6009 110.7777 111.7584 107.6246 107.8213 108.1032 119.3526 117.3739 123.2715 119.3568 121.1784 119.4646 120.0107 119.996 119.9933 119.9961 120.0021 120.0018 120.0115 120.3224 119.6662 109.0512 110.7707 110.9141 108.6756 108.2138 109.1498 119.6781 119.6833 120.6385 126.0256 109.9223 124.0521 119.6816 120.9515 119.3668 119.6762 120.974 119.3496 109.8237 109.7367 109.3797 110.6724 108.5863 108.6104 119.9979 120.0008 120.0013 119.9978 120.0042 119.998 120.0081 120.0017 119.9902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 16 16 16 6 6 14 14 11 11 11 6 6 6 8 8 8 23 23 23 5 5 5 8 8 8 23 23 23 5 5 5 6 6 6 23 23 23 4 4 24 24 25 25 5 5 10 10 5 5 9 9 7 7 31 31 7 7 32 32 2 2 9 9 10 10 33 33 2 2 35 35 36 36 14 14 18 18 14 14 17 17 1 1 1 3 3 3 15 15 37 37 15 15 38 38 17 17 42 42 18 18 43 43 1 1 1 1 1 2 2 2 2 2 4 4 4 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 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 6 6 6 16 16 11 11 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 26 27 3 19 9 13 15 35 36 7 24 25 7 24 25 7 24 25 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 9 10 9 10 9 10 11 31 11 31 12 32 12 32 2 13 2 13 13 33 13 33 12 34 12 34 11 34 11 34 17 18 17 18 17 18 20 37 20 37 21 38 21 38 39 40 41 39 40 41 22 42 22 42 22 43 22 43 21 44 21 44 20 44 20 44 179.9987 -56.1718 60.8087 0.0073 179.9767 -0.0382 179.9985 -178.7127 61.7304 -59.6372 59.6888 -63.5116 -178.4703 -177.2192 59.5804 -55.3783 -59.614 177.1856 62.227 62.4363 -60.8371 -178.4528 -60.0375 176.6891 59.0734 -177.6673 59.0592 -58.5564 60.1749 179.4225 -59.9619 -175.1868 -55.9393 64.6763 -57.8151 61.4324 -177.9519 -89.9986 89.9651 33.7579 -146.2784 147.7907 -32.2455 179.9692 -0.531 0.0061 179.506 -179.9707 -0.1235 -0.0077 179.8395 -179.972 -0.0087 0.5592 -179.4775 0.0119 179.9611 -179.838 0.1112 179.9763 -0.014 0.0131 -179.9772 -0.0146 179.9757 -179.9639 0.0265 -89.9741 89.9974 30.8733 -149.1552 149.2819 -30.7466 179.9839 0.1227 0.0127 -179.8485 -179.9819 -0.1341 -0.0107 179.8371 60.3071 -61.5645 179.3828 -119.7228 118.4056 -0.6471 -0.0028 -179.9689 179.8606 -0.1055 -0.0012 179.9616 -179.8515 0.1112 -0.009 -179.984 179.9571 -0.0179 0.011 179.986 -179.9518 0.0233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 264 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= 15576 NPrTT= 79134 LenC2= 13392 LenP2D= 41649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.91D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00031 0.00251 0.00293 0.00315 0.00426 0.00622 0.01123 0.01498 0.01707 0.01742 0.02001 0.02143 0.02156 0.02158 0.02159 0.02161 0.02169 0.02173 0.02182 0.02196 0.02211 0.02234 0.02274 0.02408 0.02471 0.02638 0.02986 0.03356 0.04233 0.04511 0.04812 0.05076 0.05234 0.05488 0.05520 0.05551 0.06586 0.06771 0.07180 0.07390 0.07742 0.09369 0.11270 0.11851 0.13135 0.13802 0.14530 0.15326 0.15726 0.15858 0.15955 0.15986 0.15999 0.16005 0.16015 0.16022 0.16034 0.16054 0.16086 0.16172 0.16216 0.16410 0.17640 0.19744 0.20920 0.21972 0.21997 0.22035 0.22844 0.23211 0.23422 0.23529 0.23627 0.23951 0.24279 0.24750 0.25284 0.26044 0.27774 0.29193 0.29281 0.31551 0.31782 0.32642 0.33584 0.33644 0.33820 0.33864 0.33931 0.33960 0.34214 0.34230 0.34249 0.34321 0.34386 0.34450 0.34507 0.34825 0.35180 0.35220 0.35250 0.35256 0.35263 0.35267 0.35275 0.35538 0.36579 0.37504 0.41424 0.42433 0.42875 0.43044 0.44191 0.45750 0.46395 0.46494 0.46636 0.47104 0.47379 0.47444 0.48798 0.53758 0.56664 0.65140 0.91910 RFO step: Lambda=-4.56891188D-09. 1 2 3 0.00233713 0.00000331 0.00000000 0.00000197 0.00000001 0.00000001 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 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 2.83657 2.63289 2.65251 2.78218 2.37141 2.95477 2.91074 2.92253 2.09935 2.88014 2.09271 2.09110 2.08478 2.08666 2.68071 2.67815 2.08833 2.09002 2.08660 2.67603 2.06640 2.67552 2.07242 2.67724 2.66153 2.07102 2.06786 2.86697 2.09367 2.10016 2.68025 2.67409 2.86089 2.66835 2.07424 2.67235 2.06633 2.08895 2.08091 2.07893 2.67383 2.07119 2.67116 2.07140 2.07101 2.08095 2.04457 1.96591 1.94257 1.87509 1.94562 1.83692 1.89177 1.98516 1.89398 1.87508 1.93456 1.90887 1.86125 1.91765 1.90064 1.82705 1.96028 1.93305 1.92027 2.10132 2.10236 2.07902 1.93046 1.94193 1.93498 1.88520 1.89067 1.87861 2.09966 2.07817 2.10524 2.09814 2.09045 2.09456 2.16138 2.01962 2.10217 2.10797 2.09282 2.08239 2.07933 2.07821 2.12564 1.90343 1.92299 1.90172 1.93531 1.92570 1.87437 2.07120 2.13029 2.08141 2.16610 1.92574 2.19119 2.10301 2.08842 2.09174 2.09803 2.07625 2.10886 1.90745 1.93606 1.91580 1.87987 1.89271 1.93098 2.09636 2.09113 2.09567 2.10155 2.08829 2.09335 2.08598 2.09774 2.09946 -2.15903 -0.00526 2.04785 0.05102 -3.07305 -0.00310 -3.13880 3.12707 0.99908 -1.05311 1.26238 -0.89944 -2.90561 -2.82097 1.30039 -0.70578 -0.75251 -2.91433 1.36269 1.25546 -0.86295 -3.01774 -0.94272 -3.06113 1.06726 -2.98999 1.17479 -0.98000 1.04665 -3.14114 -1.05104 -3.02554 -0.93015 1.15995 -1.01177 1.08362 -3.10946 -1.56007 1.54777 0.57960 -2.59575 2.62689 -0.54845 3.09628 -0.02882 -0.01201 -3.13710 -3.10468 0.04502 0.00359 -3.12990 -3.12233 0.01311 0.00251 3.13795 0.00388 -3.13479 3.13735 -0.00132 3.13036 -0.01096 -0.00556 3.13630 -0.00291 3.13841 3.13578 -0.00609 -2.90285 0.26422 -0.78234 2.38474 1.29211 -1.82400 -3.10857 0.03652 0.00827 -3.12982 3.11234 -0.03986 -0.00362 3.12736 1.44924 -0.62091 -2.76025 -1.67451 2.53852 0.39918 -0.00605 -3.14114 3.13204 -0.00306 -0.00325 3.13816 -3.13403 0.00737 -0.00087 -3.13813 3.13421 -0.00305 0.00551 -3.14042 -3.13590 0.00135 -0.00001 0.00002 0.00001 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00003 0.00004 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00006 -0.00006 0.00000 0.00000 0.00005 -0.00005 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00011 0.00005 -0.00002 0.00009 0.00005 -0.00005 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00004 -0.00003 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00008 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00044 -0.00051 -0.00048 0.00009 0.00019 -0.00033 -0.00030 0.00064 0.00059 0.00053 -0.00009 -0.00010 -0.00011 -0.00009 -0.00010 -0.00011 -0.00007 -0.00009 -0.00010 -0.00015 -0.00012 -0.00008 -0.00017 -0.00013 -0.00009 -0.00015 -0.00012 -0.00008 -0.00056 -0.00058 -0.00057 -0.00056 -0.00058 -0.00058 -0.00059 -0.00060 -0.00060 -0.00039 -0.00037 -0.00038 -0.00035 -0.00039 -0.00036 0.00010 0.00029 0.00008 0.00027 -0.00001 0.00001 0.00002 0.00004 -0.00009 -0.00012 -0.00028 -0.00032 -0.00008 -0.00006 -0.00009 -0.00008 0.00004 0.00007 0.00007 0.00010 0.00003 -0.00001 0.00002 -0.00002 0.00368 0.00400 0.00372 0.00404 0.00385 0.00417 0.00039 0.00042 0.00008 0.00010 -0.00035 -0.00038 -0.00002 -0.00006 0.00106 0.00106 0.00095 0.00115 0.00115 0.00105 -0.00006 0.00004 -0.00009 0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00004 -0.00010 -0.00006 0.00006 0.00001 0.00004 0.00000 2.83651 2.63296 2.65251 2.78227 2.37139 2.95473 2.91075 2.92252 2.09936 2.88015 2.09271 2.09110 2.08479 2.08667 2.68070 2.67816 2.08833 2.09003 2.08660 2.67604 2.06640 2.67551 2.07242 2.67724 2.66154 2.07102 2.06786 2.86695 2.09365 2.10016 2.68022 2.67413 2.86088 2.66837 2.07424 2.67234 2.06634 2.08897 2.08090 2.07893 2.67382 2.07119 2.67117 2.07140 2.07101 2.08091 2.04457 1.96589 1.94259 1.87511 1.94562 1.83691 1.89176 1.98520 1.89398 1.87508 1.93455 1.90884 1.86126 1.91766 1.90064 1.82711 1.96023 1.93305 1.92027 2.10136 2.10231 2.07903 1.93048 1.94191 1.93500 1.88518 1.89066 1.87861 2.09966 2.07815 2.10526 2.09814 2.09044 2.09457 2.16140 2.01960 2.10216 2.10796 2.09283 2.08239 2.07934 2.07820 2.12565 1.90341 1.92301 1.90161 1.93536 1.92568 1.87446 2.07125 2.13024 2.08141 2.16609 1.92572 2.19123 2.10301 2.08846 2.09171 2.09803 2.07622 2.10888 1.90745 1.93607 1.91580 1.87986 1.89263 1.93106 2.09637 2.09113 2.09567 2.10154 2.08829 2.09336 2.08598 2.09773 2.09947 -2.15947 -0.00576 2.04737 0.05111 -3.07286 -0.00343 -3.13910 3.12771 0.99966 -1.05258 1.26229 -0.89955 -2.90572 -2.82106 1.30029 -0.70589 -0.75258 -2.91442 1.36259 1.25531 -0.86307 -3.01782 -0.94289 -3.06126 1.06717 -2.99014 1.17467 -0.98008 1.04610 3.14147 -1.05161 -3.02610 -0.93073 1.15938 -1.01235 1.08302 -3.11006 -1.56046 1.54740 0.57922 -2.59610 2.62650 -0.54882 3.09638 -0.02853 -0.01193 -3.13684 -3.10468 0.04503 0.00361 -3.12986 -3.12242 0.01299 0.00223 3.13764 0.00380 -3.13485 3.13726 -0.00140 3.13040 -0.01089 -0.00549 3.13640 -0.00288 3.13840 3.13580 -0.00611 -2.89918 0.26822 -0.77862 2.38878 1.29596 -1.81983 -3.10818 0.03694 0.00835 -3.12972 3.11199 -0.04024 -0.00365 3.12731 1.45030 -0.61985 -2.75930 -1.67336 2.53967 0.40023 -0.00611 -3.14111 3.13195 -0.00305 -0.00329 3.13813 -3.13404 0.00738 -0.00088 -3.13809 3.13410 -0.00311 0.00557 -3.14041 -3.13586 0.00135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.015386 0.002337 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.531251e-08 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 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 14 14 14 15 15 16 17 17 18 18 19 19 19 20 20 21 21 22 6 16 11 14 16 5 6 8 23 7 24 25 26 27 9 10 28 29 30 11 31 12 32 13 13 33 34 15 35 36 17 18 19 20 37 21 38 39 40 41 22 42 22 43 44 1.501 1.3933 1.4036 1.4723 1.2549 1.5636 1.5403 1.5465 1.1109 1.5241 1.1074 1.1066 1.1032 1.1042 1.4186 1.4172 1.1051 1.106 1.1042 1.4161 1.0935 1.4158 1.0967 1.4167 1.4084 1.0959 1.0943 1.5171 1.1079 1.1114 1.4183 1.4151 1.5139 1.412 1.0976 1.4141 1.0935 1.1054 1.1012 1.1001 1.4149 1.096 1.4135 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 11 5 5 5 6 6 8 4 4 4 7 7 24 1 1 1 4 4 26 5 5 9 4 4 4 28 28 29 7 7 11 7 7 12 2 2 9 10 10 13 11 11 12 2 2 2 15 15 35 14 14 17 1 1 3 15 15 20 15 15 21 16 16 16 39 39 40 17 17 22 18 18 22 20 20 21 1 2 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 16 14 6 8 23 8 23 23 7 24 25 24 25 25 4 26 27 26 27 27 9 10 10 28 29 30 29 30 30 11 31 31 12 32 32 9 13 13 13 33 33 12 34 34 15 35 36 35 36 36 17 18 18 3 19 19 20 37 37 21 38 38 39 40 41 40 41 41 22 42 42 22 43 43 21 44 44 119.2294 117.1455 112.6381 111.3011 107.4347 111.4759 105.2479 108.3904 113.7411 108.5171 107.4343 110.8421 109.3703 106.6416 109.873 108.8986 104.6823 112.3159 110.7557 110.0233 120.3966 120.4564 119.1192 110.6074 111.2645 110.8661 108.0138 108.3273 107.6366 120.3018 119.0701 120.6213 120.2147 119.7742 120.0095 123.838 115.7158 120.4453 120.7778 119.9098 119.3123 119.1371 119.0728 121.7901 109.0587 110.1791 108.9607 110.8852 110.3345 107.3936 118.6713 122.0567 119.2561 124.1086 110.3368 125.5462 120.4937 119.6579 119.8481 120.2081 118.9602 120.8289 109.2887 110.928 109.7675 107.7085 108.4445 110.6371 120.1126 119.8131 120.0732 120.4099 119.6501 119.94 119.5176 120.1916 120.2903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 16 16 16 6 6 14 14 11 11 11 6 6 6 8 8 8 23 23 23 5 5 5 8 8 8 23 23 23 5 5 5 6 6 6 23 23 23 4 4 24 24 25 25 5 5 10 10 5 5 9 9 7 7 31 31 7 7 32 32 2 2 9 9 10 10 33 33 2 2 35 35 36 36 14 14 18 18 14 14 17 17 1 1 1 3 3 3 15 15 37 37 15 15 38 38 17 17 42 42 18 18 43 1 1 1 1 1 2 2 2 2 2 4 4 4 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 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 6 6 6 16 16 11 11 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 26 27 3 19 9 13 15 35 36 7 24 25 7 24 25 7 24 25 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 9 10 9 10 9 10 11 31 11 31 12 32 12 32 2 13 2 13 13 33 13 33 12 34 12 34 11 34 11 34 17 18 17 18 17 18 20 37 20 37 21 38 21 38 39 40 41 39 40 41 22 42 22 42 22 43 22 43 21 44 21 44 20 44 20 -123.7031 -0.3012 117.3333 2.9231 -176.0726 -0.1774 -179.8403 179.1677 57.243 -60.339 72.3293 -51.5343 -166.4789 -161.6298 74.5066 -40.438 -43.1155 -166.9791 78.0763 71.9327 -49.4432 -172.9039 -54.014 -175.3899 61.1494 -171.3135 67.3106 -56.1501 59.9688 180.0258 -60.2202 -173.3506 -53.2936 66.4604 -57.97 62.087 -178.159 -89.3854 88.6806 33.2088 -148.7253 150.51 -31.4241 177.4035 -1.6513 -0.688 -179.7429 -177.8848 2.5795 0.2056 -179.3301 -178.8963 0.7513 0.1437 179.7914 0.2224 -179.6101 179.757 -0.0755 179.3565 -0.628 -0.3187 179.6968 -0.1666 179.8175 179.6669 -0.349 -166.3213 15.1387 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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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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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 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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13229 0.85937 0.94589 0.87515 1.14865 1.11557 1.19904 0.31050 0.27234 0.37646 1.13223 0.85941 0.94121 0.88365 1.10317 1.09428 1.27526 0.28493 0.22865 0.41925 1.13249 0.85919 0.97564 0.84232 1.12942 1.17486 1.09245 0.39155 0.40861 0.21974 1.17432 0.81408 0.72702 0.55528 0.86524 0.87396 0.88500 0.04938 0.05813 0.10190 1.17422 0.81409 0.72075 0.69991 0.90284 0.90204 0.88993 0.15078 0.16655 0.16208 1.17431 0.81415 0.74495 0.61061 0.91931 0.86547 0.84219 0.14554 0.11899 0.09285 1.17435 0.81381 0.75637 0.37318 0.91945 0.90186 0.78793 -0.20581 -0.14577 0.10867 1.17422 0.81429 0.72552 0.68769 0.89556 0.91149 0.91695 0.18705 0.20443 0.21029 1.17422 0.81391 0.74436 0.54391 0.92500 0.91951 0.83976 0.07219 0.24258 0.28503 1.17430 0.81402 0.74771 0.53817 0.93330 0.90247 0.81817 0.22481 0.09222 0.22173 1.17437 0.81393 0.77793 0.25120 0.79181 0.93746 0.84624 0.03087 -0.10033 0.13549 1.17439 0.81409 0.75683 0.50171 0.91867 0.91587 0.78738 -0.04497 0.16120 0.21754 1.17428 0.81410 0.74682 0.54339 0.93542 0.89593 0.82483 0.09798 0.13096 0.23135 1.17428 0.81404 0.74144 0.69717 0.93158 0.76635 0.94436 0.13309 0.08326 0.18895 1.17432 0.81383 0.75652 0.36739 0.90100 0.81267 0.90584 -0.19870 0.12579 -0.15123 1.17458 0.81404 0.81132 0.19068 0.77197 0.79687 0.90045 0.10891 0.09553 0.05634 1.17436 0.81399 0.75507 0.53342 0.93420 0.79369 0.90559 0.11467 0.21064 0.17211 1.17436 0.81399 0.75469 0.53097 0.92790 0.79440 0.91155 0.07164 0.23543 0.19802 1.17413 0.81429 0.72837 0.70226 0.93553 0.91904 0.90991 0.20538 0.19063 0.18621 1.17438 0.81410 0.75628 0.50442 0.92311 0.79265 0.90948 -0.00064 0.22556 0.13673 1.17438 0.81410 0.75615 0.50340 0.92875 0.78994 0.90678 0.05177 0.19797 0.11330 1.17439 0.81413 0.75688 0.51326 0.94314 0.78866 0.89165 0.14927 0.19178 0.01478 0.51893 0.25300 0.51580 0.26002 0.51731 0.27291 0.51724 0.21804 0.51845 0.24450 0.51542 0.26578 0.51569 0.26840 0.51306 0.25114 0.52221 0.19584 0.52110 0.23596 0.52073 0.24899 0.51560 0.22998 0.51887 0.26271 0.51968 0.27351 0.51950 0.23241 0.52032 0.23812 0.50791 0.24471 0.50854 0.25113 0.50821 0.24527 0.52045 0.24550 0.52066 0.24671 0.52033 0.24462 0.9949 -0.7180 -2.0627 2.4000 -112.9403 -130.9564 -130.9559 4.4573 1.4539 6.2071 12.0106 -6.0056 -6.0050 4.4573 1.4539 6.2071 -59.1213 26.9764 -0.6047 12.1869 -2.0212 5.4004 -30.1302 13.3218 -7.0093 20.0130 -7301.0600 -3002.9674 -634.7417 144.9967 85.1755 18.6164 150.3417 17.8453 -19.1193 -1884.5184 -1381.9136 -681.3241 -97.7697 -13.7640 5.6600 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:8,19,22,20,21,12,17,18,10,13,5,9,6,14,4,16,15,7,11,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,16.3,17.3,18.3,19.3,20.1/rA:44OOO1CCCC3CC3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s7;s7;s2s9;s10;s11s12;s2;s14;s1s3;s15;s15;s16;s17;s18;s20s21;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s12;s13;s14;s14;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.991077 0.000000 2.340264 4.393839 0.000000 2.489492 5.756687 3.972733 0.000000 3.137995 5.041080 3.970527 1.563596 0.000000 1.501049 5.418571 2.843498 1.540296 2.582900 0.000000 4.047693 3.768678 4.112061 2.585847 1.524103 3.230583 0.000000 2.919575 7.251558 4.961464 1.546538 2.567780 2.551183 3.916667 0.000000 4.089778 2.487819 3.344254 3.428261 2.554044 3.456188 1.418569 4.862141 0.000000 5.317397 4.224277 5.460864 3.421801 2.553644 4.301465 1.417214 4.623697 2.444888 0.000000 5.369059 1.403647 4.282528 4.660658 3.856015 4.625853 2.458616 6.147654 1.416097 2.822803 0.000000 6.352687 3.684623 6.076349 4.658227 3.854697 5.288497 2.456132 5.963303 2.820077 1.415824 2.435954 0.000000 6.385755 2.388115 5.596874 5.177115 4.373316 5.434072 2.849769 6.624247 2.458788 2.455400 1.416733 1.408423 0.000000 5.465877 1.472268 3.471969 5.856709 5.234962 5.223667 4.285402 7.267167 2.867049 5.116417 2.454288 4.889678 3.731850 0.000000 6.728555 2.434747 4.546929 7.316378 6.749458 6.560964 5.781520 8.721467 4.366589 6.521644 3.741692 6.113419 4.817176 1.517133 0.000000 1.393266 5.485043 1.254896 3.584450 3.794323 2.497356 4.391008 4.220974 3.995110 5.771719 5.156286 6.624887 6.378410 4.665440 5.784902 0.000000 6.874308 3.744846 4.557818 7.903967 7.476283 6.940535 6.720441 9.212088 5.314894 7.623403 4.945121 7.363013 6.124246 2.525496 1.418326 5.755331 0.000000 7.985955 2.776597 5.888570 8.300727 7.648678 7.675381 6.494058 9.762096 5.134577 6.985106 4.174103 6.305429 4.914080 2.565743 1.415070 7.123106 2.444545 0.000000 2.387311 6.724188 2.464884 4.744674 4.901448 3.804788 5.679725 5.002576 5.318973 7.080494 6.487540 7.990854 7.747373 5.740193 6.699488 1.513918 6.435631 8.083134 0.000000 8.217741 4.882205 5.894635 9.302325 8.883415 8.304403 8.088780 10.610504 6.675375 8.929006 6.181345 8.558528 7.253698 3.832106 2.457236 7.062974 1.412031 2.826490 7.630041 0.000000 9.167670 4.185295 6.974281 9.641758 9.029848 8.927039 7.902411 11.091688 6.533156 8.391353 5.583813 7.668148 6.265774 3.857963 2.452741 8.215649 2.819789 1.414149 9.063118 2.443532 0.000000 9.276245 5.063326 6.983685 10.095005 9.584244 9.211083 8.612448 11.481044 7.201742 9.272594 6.453151 8.696579 7.318831 4.357950 2.841634 8.196302 2.449610 2.453871 8.870805 1.414932 1.413515 0.000000 3.409009 5.800033 4.678763 1.110930 2.172534 2.122907 2.685397 2.170260 3.634539 3.099086 4.634871 4.233631 4.892533 6.124900 7.558202 4.469369 8.254938 8.420516 5.730494 9.627794 9.769831 10.318789 0.000000 2.746763 5.108459 3.431139 2.184271 1.107416 2.749073 2.179516 2.916595 2.719763 3.416994 4.113834 4.600790 4.889417 5.025454 6.505072 3.147176 7.094097 7.513433 4.064087 8.497458 8.851728 9.291857 3.073916 0.000000 3.991547 5.858102 5.023564 2.169353 1.106561 3.499179 2.160118 2.629013 3.408357 2.686090 4.588582 4.080494 4.863867 6.171786 7.687198 4.743413 8.471343 8.509628 5.696780 9.871244 9.905391 10.523715 2.596055 1.775593 0.000000 2.131424 4.412211 2.362548 2.209091 2.787092 1.103219 2.893808 3.524000 2.734026 3.984040 3.741804 4.733228 4.644482 4.230462 5.541902 2.544551 5.985210 6.623019 4.033287 7.343513 7.871069 8.191389 2.532821 2.961893 3.839590 0.000000 2.076689 6.191768 3.550197 2.190269 3.539002 1.104212 4.162244 2.818218 4.411883 5.064276 5.455455 5.998290 6.176546 6.000829 7.243686 3.141618 7.541170 8.351491 4.304939 8.851878 9.550467 9.780253 2.434594 3.799325 4.338100 1.808480 0.000000 3.968684 7.723123 5.889413 2.194556 2.819814 3.509535 4.117005 1.105095 5.280461 4.542013 6.504663 5.924203 6.784946 7.897757 9.389203 5.210640 9.989871 10.343377 5.970374 11.397968 11.709661 12.195511 2.500062 3.335883 2.435655 4.374696 3.795771 0.000000 3.183282 7.889005 5.368042 2.203559 3.537800 2.767445 4.755907 1.105991 5.615079 5.407462 6.843173 6.677629 7.314342 7.866028 9.267508 4.572757 9.679679 10.336150 5.305188 11.052146 11.631256 11.962511 2.537282 3.899549 3.683663 3.816467 2.582153 1.788963 0.000000 2.638021 7.499719 4.753648 2.197151 2.825409 2.864701 4.309277 1.104179 5.108784 5.211676 6.483389 6.565090 7.118370 7.337769 8.768292 3.831604 9.149664 9.887608 4.324380 10.540710 11.187894 11.488425 3.097683 2.745589 2.901331 3.848676 3.263253 1.791043 1.783936 0.000000 3.433389 2.763861 2.338145 3.480611 2.744796 3.154959 2.171508 4.818216 1.093492 3.432199 2.185987 3.913541 3.452128 2.539900 4.037698 3.062223 4.744930 5.052037 4.329684 6.147361 6.387778 6.857240 3.949087 2.511639 3.728693 2.433899 4.155185 5.411096 5.535709 4.869210 0.000000 5.695606 5.320605 6.216484 3.489005 2.758650 4.663322 2.180549 4.401099 3.440180 1.096676 3.919455 2.181835 3.445824 6.190417 7.610932 6.348346 8.690271 8.078883 7.592659 10.009030 9.483925 10.368702 3.056040 3.738139 2.482594 4.578064 5.332138 4.070043 5.176072 5.075104 4.338971 0.000000 7.338905 4.553868 7.157759 5.466481 4.732024 6.206796 3.447803 6.671785 3.915993 2.180151 3.428052 1.095938 2.167043 5.856318 6.984161 7.684612 8.282502 7.017743 9.054138 9.417610 8.327587 9.442200 4.907470 5.550106 4.784626 5.703723 6.836977 6.497085 7.348669 7.349593 5.009463 2.510794 0.000000 7.371261 2.576050 6.401657 6.231884 5.467287 6.411001 3.943829 7.692280 3.442083 3.456633 2.170525 2.192007 1.094266 4.044089 4.832896 7.282559 6.210945 4.616858 8.646964 7.186990 5.864360 7.044170 5.891010 5.960939 5.942115 5.555287 7.098444 7.847761 8.347832 8.203438 4.346127 4.362337 2.521564 0.000000 4.640530 2.126129 2.630688 5.240151 4.886949 4.393107 4.125057 6.631406 2.780602 5.093843 2.731353 5.061624 4.059505 1.107922 2.174312 3.860036 2.741232 3.377471 5.024847 4.114350 4.561456 4.861784 5.525650 4.691812 5.919034 3.377441 5.076716 7.364136 7.119735 6.718265 2.256476 6.120507 6.072629 4.516682 0.000000 5.286244 2.113283 3.327272 5.781068 4.958092 5.267633 4.164724 7.083681 2.811390 5.121502 2.735891 5.071299 4.056401 1.111356 2.169937 4.402494 2.932096 3.193156 5.311031 4.229340 4.415050 4.836672 6.210489 4.560669 5.829007 4.411550 6.168256 7.682345 7.785605 7.015531 2.305435 6.150059 6.075914 4.499197 1.788507 0.000000 6.102111 4.119622 3.772218 7.409746 7.087904 6.339320 6.538854 8.620544 5.190996 7.592528 5.113461 7.532619 6.413437 2.716002 2.181089 4.904225 1.097642 3.439119 5.466825 2.177483 3.917400 3.442997 7.861428 6.614651 8.114339 5.471175 6.911463 9.464978 9.044098 8.479439 4.440036 8.615468 8.521631 6.671488 2.576041 2.947098 0.000000 8.148275 2.385936 6.227634 8.132829 7.396632 7.686903 6.108384 9.624893 4.846574 6.400017 3.684412 5.564801 4.162689 2.769729 2.167139 7.428051 3.430938 1.093455 8.496886 3.919862 2.186402 3.448637 8.156453 7.380734 8.174918 6.638042 8.393619 10.106288 10.242450 9.830501 4.994234 7.475057 6.176927 3.714023 3.669123 3.384076 4.335871 0.000000 2.837234 7.407948 3.025989 5.320636 5.726962 4.202758 6.505342 5.490599 6.128913 7.881677 7.243100 8.772182 8.504371 6.372337 7.212073 2.149309 6.797246 8.618707 1.105423 7.905201 9.516535 9.208021 6.235355 4.993326 6.544034 4.468819 4.440776 6.522443 5.582089 4.861311 5.150115 8.383325 9.827294 9.375683 5.549245 6.073752 5.765402 9.106522 0.000000 2.509565 7.352207 3.283733 4.638167 4.769196 3.994596 5.785482 4.588160 5.666276 7.150606 6.947266 8.198390 8.122558 6.488337 7.553615 2.166902 7.390642 8.904829 1.101169 8.613185 9.943512 9.820263 5.701066 3.885106 5.389752 4.454663 4.509459 5.475088 4.936597 3.734253 4.767487 7.525644 9.227884 9.087039 5.837140 5.967532 6.459758 9.239277 1.781867 0.000000 3.302596 6.599456 2.647151 5.512894 5.415091 4.615500 6.024795 5.893321 5.476237 7.441929 6.534444 8.245479 7.864159 5.475664 6.288936 2.151459 5.914621 7.669798 1.100124 7.037007 8.565662 8.295466 6.494376 4.481066 6.213368 4.651886 5.220201 6.805005 6.298818 5.198148 4.417893 8.043111 9.329847 8.701051 4.899620 4.927252 4.936847 8.158671 1.789342 1.810185 0.000000 8.554716 5.861479 6.245065 9.877269 9.541540 8.778018 8.869721 11.111183 7.473730 9.795341 7.107931 9.511800 8.240667 4.700518 3.447749 7.332621 2.175769 3.922496 7.724524 1.096025 3.438696 2.181177 10.263026 9.084769 10.552398 7.876225 9.266751 11.957219 11.499882 10.975302 6.840078 10.859726 10.403151 8.226845 4.829258 5.014111 2.503246 5.015836 7.881794 8.741294 7.080782 0.000000 10.128609 4.809297 7.983410 10.441871 9.784445 9.806641 8.567151 11.919402 7.248147 8.911320 6.167293 8.049812 6.646108 4.739107 3.442846 9.225890 3.915911 2.176008 10.111501 3.438133 1.096137 2.178563 10.500840 9.669073 10.610586 8.737351 10.429595 12.483067 12.476221 12.062624 7.222608 9.987876 8.593349 6.082205 5.498737 5.292024 5.013510 2.516826 10.586787 10.970190 9.621814 4.346701 0.000000 10.300219 6.127929 7.995478 11.175154 10.678552 10.260679 9.705866 12.555215 8.296318 10.346490 7.524420 9.731127 8.341739 5.453802 3.937564 9.192542 3.443291 3.447440 9.800691 2.182369 2.182149 1.095930 11.394079 10.374720 11.618369 9.243825 10.799289 13.281897 13.018666 12.552067 7.948929 11.443094 10.441998 8.003640 5.936808 5.909000 4.348576 4.356653 10.087213 10.767994 9.188323 2.515294 2.513359 0.000000 0.3866580 0.1510797 0.1118727 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= 257 257 257 259 259 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 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=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= 15576 NPrTT= 79134 LenC2= 13196 LenP2D= 40900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.07D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 256 256 258 258 258 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -961.178892563076 -961.244028984585 -0.065136421509 -961.477545542735 -0.233516558149 -960.525479121186 0.952066421549 -961.515555694052 -0.990076572866 -961.611829495984 -0.096273801933 -961.613257952288 -0.001428456304 -961.613462644347 -0.000204692059 -961.613486262374 -0.000023618027 -961.613563305917 -0.000077043542 -961.613573053291 -0.000009747374 -961.613568840607 0.000004212684 -961.613573827066 -0.000004986460 -961.613574027905 -0.000000200838 -961.613574030128 -0.000000002224 -961.613574030198 -0.000000000070 -961.613574030238 -0.000000000040 -961.613574030243 -0.000000000005 -961.613574030 18 9.582569670587e+02 -5.697524723780e+03 2.049361086971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.91420216e-01 -2.82473640e-01 -8.11512143e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001480629 -0.002372581 -0.024645961 -0.026757241 0.020317810 0.013366899 -0.005174120 0.004017139 0.043478102 -0.003399579 -0.008518232 -0.010932732 -0.003074035 0.004134213 -0.003451849 0.023126277 0.024021847 0.025279859 0.022800333 -0.013078971 -0.011977674 0.004293069 -0.000427637 0.001055697 0.002867430 -0.005029186 -0.003222507 0.008679143 0.013539079 0.005775594 0.010697497 -0.007497816 -0.004625475 -0.000975280 0.006358617 0.003867162 -0.009583176 0.015000450 0.008439878 -0.013784016 -0.019351150 -0.006705278 0.021004261 0.005130352 -0.000253329 -0.008630753 -0.016664169 -0.033039737 -0.001854268 -0.005844591 0.011286324 -0.005343320 0.003814274 -0.010778248 -0.005139996 -0.005803085 0.000769097 -0.004198889 -0.005296913 0.010867278 -0.007325591 0.003813342 -0.009715582 -0.012750899 -0.002104990 0.000798894 -0.000447941 0.003412503 0.006840229 -0.001326937 -0.007213166 -0.001793852 0.006701965 0.001881941 0.000085910 -0.005257054 0.003636638 0.002461742 0.002784379 -0.003141345 0.006048336 0.004816647 0.003890344 -0.002800111 0.003892206 -0.005199531 0.003839225 -0.003243540 -0.003219343 -0.003730294 -0.003187551 -0.004435325 -0.001925353 0.006789205 0.000394180 -0.001736502 0.000127750 0.006111056 0.002494038 -0.006199914 0.001205334 0.001471631 0.007111508 -0.003939826 0.003096709 0.005918279 0.000618630 -0.006507735 0.005610357 -0.000972427 0.003777240 0.004322794 0.002939519 -0.004554827 0.003837634 -0.001172678 -0.007270906 -0.000302220 0.002112401 -0.008233911 -0.002746125 -0.002484081 0.001991098 -0.002502198 -0.002927596 0.005290354 -0.004151613 0.001626431 -0.004896022 -0.006543850 -0.001281462 0.000416589 0.043478102 0.009607963 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -961.637480614162 -961.637497323821 -0.000016709659 -961.637497348061 -0.000000024240 -961.637497381595 -0.000000033534 -961.637497403035 -0.000000021440 -961.637497404647 -0.000000001612 -961.637497404734 -0.000000000087 -961.637497404762 -0.000000000028 -961.637497405 8 9.567531682786e+02 -5.640800267773e+03 2.022256521619e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 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. Fock matrices will be formed incrementally for 20 cycles. (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 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 -18.811967 -18.783366 -18.770063 -10.041577 -9.956342 -9.955429 -9.946584 -9.917692 -9.915996 -9.910760 -9.909759 -9.901543 -9.900256 -9.899541 -9.898114 -9.897910 -9.897594 -9.895068 -9.893225 -9.893172 -9.892499 -9.887965 -1.013004 -0.960107 -0.937848 -0.775549 -0.767957 -0.743021 -0.703869 -0.695968 -0.678856 -0.666112 -0.659633 -0.632740 -0.620867 -0.605420 -0.547602 -0.544897 -0.536590 -0.519967 -0.512078 -0.489063 -0.466148 -0.455509 -0.451669 -0.443128 -0.430262 -0.423068 -0.416539 -0.412338 -0.404748 -0.396223 -0.393394 -0.389234 -0.380220 -0.376973 -0.366881 -0.363436 -0.360526 -0.354389 -0.343586 -0.338399 -0.333049 -0.329203 -0.318024 -0.310634 -0.307562 -0.302786 -0.296465 -0.294486 -0.292711 -0.289540 -0.268841 -0.267545 -0.259331 -0.239404 -0.217460 -0.215576 -0.210553 -0.185191 -0.055586 -0.033689 -0.029924 -0.026297 -0.020000 0.038790 0.062320 0.087047 0.092059 0.094571 0.099231 0.101826 0.105772 0.109639 0.114879 0.118602 0.122499 0.130735 0.138743 0.139477 0.140760 0.147293 0.149857 0.153100 0.155889 0.163012 0.165028 0.166936 0.173311 0.177448 0.178473 0.182658 0.187887 0.193368 0.200384 0.205330 0.208821 0.215021 0.224147 0.226992 0.240330 0.244274 0.248566 0.251560 0.258650 0.262556 0.267852 0.276890 0.279952 0.283049 0.287999 0.292795 0.302545 0.304702 0.311262 0.314320 0.327720 0.330999 0.335446 0.342497 0.342955 0.350028 0.352556 0.363417 0.365853 0.368940 0.376570 0.379279 0.381820 0.385228 0.390093 0.398789 0.403026 0.406192 0.408425 0.411094 0.416847 0.422559 0.423725 0.432698 0.438800 0.442704 0.448879 0.457507 0.459725 0.471317 0.481025 0.483323 0.492967 0.498742 0.505358 0.518706 0.532417 0.547757 0.560211 0.572319 0.598554 0.609583 0.619104 0.623388 0.629495 0.633356 0.648832 0.661864 0.667170 0.671237 0.684177 0.699381 0.729071 0.733781 0.768986 0.773506 0.793894 0.818650 0.838945 0.855437 0.863727 0.879874 0.885872 0.900047 0.914188 0.924166 0.934457 0.943500 0.962030 0.964384 0.976613 0.986643 0.997007 1.009741 1.019702 1.036781 1.048375 1.063665 1.066023 1.072085 1.097223 1.103439 1.117619 1.123030 1.127646 1.160174 1.170340 1.173960 1.182507 1.190026 1.215989 1.234650 1.259821 1.265425 1.279681 1.289312 1.321031 1.332217 1.354518 1.415346 1.431373 1.492412 1.530894 1.666224 1.717341 1.836676 22.320644 22.352239 22.353052 22.490944 22.534203 22.560793 22.563791 22.567584 22.598534 22.614666 22.619928 22.649557 22.669549 22.677897 22.687454 22.691341 22.725120 22.786655 22.809769 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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 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13241 0.85930 0.95099 0.89315 1.12226 1.11732 1.17486 0.29711 0.32488 0.38880 1.13231 0.85936 0.94176 0.91322 1.06227 1.06875 1.30180 0.28926 0.26027 0.46456 1.13251 0.85919 0.97107 0.86512 1.11264 1.17560 1.09591 0.29115 0.36846 0.40097 1.17437 0.81413 0.72864 0.54906 0.85306 0.87958 0.87175 0.01423 0.07181 0.08799 1.17426 0.81411 0.71959 0.72087 0.89879 0.90033 0.87551 0.15640 0.18954 0.14273 1.17445 0.81407 0.74662 0.65014 0.97794 0.74761 0.84941 0.16924 0.08035 0.12956 1.17442 0.81389 0.75458 0.40734 0.90281 0.90765 0.76241 -0.21948 -0.21412 0.18234 1.17425 0.81433 0.72475 0.69777 0.87013 0.91566 0.92052 0.15419 0.21016 0.23046 1.17428 0.81394 0.74291 0.58105 0.90516 0.93799 0.80723 0.06030 0.24524 0.28620 1.17436 0.81406 0.74653 0.56363 0.92387 0.90463 0.79398 0.21711 0.06252 0.25875 1.17446 0.81396 0.77510 0.30581 0.77307 0.94705 0.81121 0.00270 -0.14236 0.18817 1.17442 0.81414 0.75602 0.51374 0.90970 0.93229 0.76109 -0.03625 0.13795 0.23726 1.17434 0.81411 0.74741 0.56525 0.92853 0.90407 0.79752 0.09789 0.12661 0.24725 1.17436 0.81406 0.74114 0.69002 0.91654 0.72334 0.96639 0.09743 0.07738 0.19575 1.17439 0.81391 0.75433 0.42898 0.88918 0.92642 0.76937 -0.15500 -0.19400 0.20775 1.17470 0.81406 0.81589 0.21804 0.79913 0.86448 0.75652 0.06269 0.06993 0.12158 1.17438 0.81407 0.74970 0.55321 0.92284 0.92284 0.76985 0.10141 0.13859 0.24567 1.17438 0.81402 0.75092 0.56893 0.91195 0.94389 0.75648 0.03826 0.21345 0.23683 1.17417 0.81434 0.72788 0.71211 0.95702 0.87178 0.91652 0.22067 0.15596 0.19614 1.17442 0.81415 0.75509 0.51700 0.91216 0.93274 0.75788 -0.00298 0.12121 0.24587 1.17442 0.81413 0.75536 0.51801 0.91941 0.92714 0.75499 0.04786 0.06214 0.24576 1.17442 0.81418 0.75506 0.52695 0.93197 0.90931 0.76144 0.14528 -0.02344 0.24778 0.51292 0.26492 0.51258 0.27123 0.51301 0.28097 0.50928 0.22046 0.51520 0.25967 0.51125 0.27470 0.51098 0.27561 0.50935 0.25760 0.51307 0.18557 0.51645 0.25139 0.51634 0.26148 0.51220 0.23864 0.51022 0.23900 0.51073 0.26827 0.51539 0.24747 0.51294 0.21863 0.50191 0.24639 0.50462 0.24573 0.50490 0.25039 0.51654 0.26031 0.51636 0.26039 0.51623 0.25828 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.261074 -0.293563 -0.272620 -0.044625 -0.592121 -0.339400 0.528151 -0.712233 -0.554299 -0.459415 0.350841 -0.200371 -0.402987 -0.396413 0.384684 0.302977 -0.392552 -0.409121 -0.746570 -0.227531 -0.219235 -0.242946 0.222158 0.216184 0.206016 0.270260 0.225125 0.214045 0.213411 0.233052 0.301356 0.232164 0.222183 0.249157 0.250781 0.221007 0.237144 0.268436 0.251692 0.249653 0.244708 0.223152 0.223258 0.225482 0.00000 1.15246499e+00 -9.33626018e-01 -7.29478489e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9293 -2.3730 -0.1854 3.7744 -118.6195 -116.3466 -133.5661 -0.3567 0.2678 3.2588 4.2246 6.4975 -10.7221 -0.3567 0.2678 3.2588 -30.5383 -22.9357 39.4821 -2.6302 10.3973 26.5592 20.0982 -16.6414 8.4093 3.4566 -8310.2197 -3013.3964 -375.2768 295.8563 115.5004 185.2169 71.1920 235.6527 11.0240 -1943.6228 -1630.5804 -653.8590 -23.0480 39.3625 36.9203 0 -961.6374974 8.403E-9 6.101E-6 3.1408576,4.8307264,-7.9715839,-0.2651983,0.1990692,2.4228178 C01 [X(C19H22O3)] 1.152465 -0.933626 -0.0729478 @ 0.000018022 0.000007233 0.000011200 -0.000011645 -0.000011338 -0.000004616 0.000009027 -0.000006092 0.000004709 0.000001648 0.000001989 -0.000007418 0.000001937 -0.000004880 -0.000000327 -0.000005971 -0.000013068 -0.000005686 0.000000572 -0.000001251 -0.000003285 -0.000003358 -0.000002218 -0.000002047 -0.000006268 0.000000533 -0.000002384 -0.000000818 -0.000001089 -0.000003684 0.000020116 0.000003669 -0.000001793 0.000003089 -0.000002587 -0.000005308 0.000002502 -0.000000501 -0.000001166 0.000009260 0.000007291 0.000007703 -0.000006874 0.000015668 0.000014528 -0.000033731 -0.000002930 -0.000014324 0.000003642 0.000000540 0.000002911 -0.000004882 0.000004374 -0.000002696 -0.000001789 0.000006435 0.000000203 0.000000758 0.000006378 -0.000000751 0.000000553 -0.000004174 0.000003326 0.000001268 0.000008458 0.000004024 0.000001480 -0.000003269 -0.000002365 -0.000001140 -0.000002209 -0.000002105 -0.000001658 -0.000003849 -0.000003156 0.000002476 0.000000902 0.000000375 0.000001115 0.000000313 -0.000001680 -0.000000306 -0.000005996 -0.000005199 0.000000449 -0.000002163 -0.000003533 -0.000001745 -0.000004326 -0.000002280 0.000001944 0.000001872 0.000000426 0.000001517 -0.000003316 -0.000005166 0.000004422 -0.000001987 -0.000004580 0.000003698 -0.000000830 -0.000001565 -0.000002836 0.000001936 -0.000002432 -0.000001562 0.000000045 -0.000001916 -0.000001170 0.000002246 0.000007688 0.000004695 0.000000536 0.000004001 -0.000004749 -0.000002738 0.000002213 -0.000003243 -0.000004068 0.000004737 -0.000003058 -0.000002260 0.000005678 -0.000001469 0.000005454 0.000007525 0.000002752 0.000005797 0.000004041 0.000001327 0.000005469 0.000006175 276.20149999999984 AuxInfo=1/0/N:8,19,22,20,21,12,17,18,10,13,5,9,6,14,4,16,15,7,11,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,16.3,17.3,18.3,19.3,20.1/rA:44OOO1CCCC3CC3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s7;s7;s2s9;s10;s11s12;s2;s14;s1s3;s15;s15;s16;s17;s18;s20s21;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s12;s13;s14;s14;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000178701 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:8,19,22,20,21,12,17,18,10,13,5,9,6,14,4,16,15,7,11,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,16.3,17.3,18.3,19.3,20.1/rA:44OOO1CCCC3CC3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s7;s7;s2s9;s10;s11s12;s2;s14;s1s3;s15;s15;s16;s17;s18;s20s21;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s12;s13;s14;s14;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4509.inp" -scrdir="/scratch/" chk=000178701-Freq.chk nprocshared=4 mem=3GB #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 000178701 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000212 0.000061 0.101985 0.026085 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.752332e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1700.1531069111 264 616 264 80 80 IExCor= 1009 DFT=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 0 276.20149999999984 AuxInfo=1/0/N:8,19,22,20,21,12,17,18,10,13,5,9,6,14,4,16,15,7,11,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,16.3,17.3,18.3,19.3,20.1/rA:44OOO1CCCC3CC3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s7;s7;s2s9;s10;s11s12;s2;s14;s1s3;s15;s15;s16;s17;s18;s20s21;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s12;s13;s14;s14;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.991076 0.000000 2.340264 4.393839 0.000000 2.489492 5.756687 3.972733 0.000000 3.137995 5.041080 3.970527 1.563596 0.000000 1.501049 5.418571 2.843498 1.540296 2.582901 0.000000 4.047693 3.768679 4.112060 2.585847 1.524103 3.230583 0.000000 2.919575 7.251558 4.961463 1.546538 2.567780 2.551182 3.916667 0.000000 4.089778 2.487819 3.344254 3.428261 2.554044 3.456188 1.418569 4.862141 0.000000 5.317397 4.224277 5.460863 3.421801 2.553644 4.301465 1.417213 4.623697 2.444888 0.000000 5.369059 1.403648 4.282529 4.660658 3.856015 4.625854 2.458617 6.147654 1.416097 2.822802 0.000000 6.352687 3.684623 6.076350 4.658228 3.854697 5.288498 2.456133 5.963303 2.820077 1.415825 2.435954 0.000000 6.385754 2.388115 5.596873 5.177115 4.373315 5.434072 2.849769 6.624246 2.458787 2.455400 1.416732 1.408423 0.000000 5.465877 1.472268 3.471969 5.856709 5.234962 5.223668 4.285402 7.267167 2.867049 5.116416 2.454288 4.889678 3.731849 0.000000 6.728554 2.434746 4.546929 7.316378 6.749457 6.560964 5.781520 8.721467 4.366590 6.521644 3.741692 6.113419 4.817176 1.517134 0.000000 1.393265 5.485044 1.254896 3.584450 3.794323 2.497356 4.391008 4.220973 3.995111 5.771719 5.156287 6.624888 6.378410 4.665440 5.784902 0.000000 6.874307 3.744845 4.557818 7.903967 7.476283 6.940535 6.720441 9.212088 5.314893 7.623402 4.945121 7.363013 6.124246 2.525496 1.418325 5.755332 0.000000 7.985955 2.776597 5.888570 8.300727 7.648677 7.675382 6.494059 9.762096 5.134577 6.985106 4.174104 6.305430 4.914081 2.565743 1.415070 7.123107 2.444544 0.000000 2.387310 6.724188 2.464884 4.744675 4.901448 3.804789 5.679725 5.002575 5.318974 7.080494 6.487541 7.990854 7.747373 5.740193 6.699489 1.513918 6.435631 8.083135 0.000000 8.217741 4.882205 5.894635 9.302325 8.883414 8.304403 8.088781 10.610504 6.675375 8.929006 6.181346 8.558529 7.253699 3.832106 2.457236 7.062974 1.412031 2.826490 7.630041 0.000000 9.167670 4.185295 6.974282 9.641758 9.029847 8.927039 7.902411 11.091688 6.533156 8.391353 5.583813 7.668148 6.265775 3.857963 2.452741 8.215649 2.819789 1.414149 9.063119 2.443532 0.000000 9.276245 5.063325 6.983685 10.095004 9.584244 9.211084 8.612447 11.481044 7.201742 9.272594 6.453151 8.696579 7.318831 4.357950 2.841633 8.196302 2.449610 2.453870 8.870805 1.414932 1.413514 0.000000 3.409009 5.800033 4.678762 1.110929 2.172533 2.122907 2.685396 2.170260 3.634539 3.099086 4.634871 4.233632 4.892532 6.124899 7.558202 4.469369 8.254938 8.420516 5.730494 9.627794 9.769831 10.318788 0.000000 2.746764 5.108459 3.431139 2.184272 1.107416 2.749073 2.179516 2.916595 2.719763 3.416994 4.113834 4.600790 4.889417 5.025455 6.505073 3.147176 7.094097 7.513434 4.064088 8.497458 8.851729 9.291857 3.073916 0.000000 3.991547 5.858103 5.023564 2.169354 1.106561 3.499179 2.160118 2.629013 3.408356 2.686090 4.588582 4.080495 4.863867 6.171786 7.687198 4.743413 8.471343 8.509628 5.696780 9.871244 9.905391 10.523714 2.596055 1.775592 0.000000 2.131424 4.412211 2.362548 2.209091 2.787091 1.103219 2.893808 3.523999 2.734026 3.984040 3.741805 4.733229 4.644482 4.230462 5.541903 2.544551 5.985210 6.623020 4.033287 7.343513 7.871069 8.191389 2.532821 2.961893 3.839589 0.000000 2.076689 6.191768 3.550197 2.190269 3.539002 1.104212 4.162244 2.818217 4.411883 5.064276 5.455455 5.998291 6.176546 6.000829 7.243686 3.141618 7.541170 8.351492 4.304939 8.851879 9.550467 9.780253 2.434594 3.799325 4.338100 1.808480 0.000000 3.968684 7.723123 5.889413 2.194555 2.819814 3.509535 4.117004 1.105096 5.280460 4.542012 6.504663 5.924203 6.784945 7.897756 9.389203 5.210640 9.989870 10.343377 5.970374 11.397968 11.709661 12.195511 2.500061 3.335882 2.435654 4.374696 3.795771 0.000000 3.183282 7.889005 5.368042 2.203559 3.537801 2.767445 4.755907 1.105991 5.615079 5.407462 6.843173 6.677630 7.314342 7.866028 9.267508 4.572757 9.679679 10.336150 5.305188 11.052146 11.631256 11.962511 2.537281 3.899549 3.683663 3.816466 2.582153 1.788964 0.000000 2.638022 7.499719 4.753648 2.197150 2.825408 2.864701 4.309276 1.104179 5.108784 5.211675 6.483389 6.565090 7.118369 7.337768 8.768292 3.831604 9.149664 9.887607 4.324380 10.540710 11.187894 11.488424 3.097682 2.745588 2.901331 3.848676 3.263253 1.791043 1.783937 0.000000 3.433389 2.763861 2.338145 3.480612 2.744796 3.154960 2.171509 4.818216 1.093493 3.432199 2.185987 3.913542 3.452128 2.539899 4.037698 3.062224 4.744929 5.052036 4.329684 6.147361 6.387777 6.857240 3.949087 2.511640 3.728693 2.433900 4.155185 5.411096 5.535709 4.869210 0.000000 5.695606 5.320605 6.216483 3.489006 2.758651 4.663322 2.180549 4.401099 3.440179 1.096676 3.919455 2.181835 3.445824 6.190416 7.610932 6.348347 8.690270 8.078883 7.592659 10.009030 9.483925 10.368702 3.056040 3.738138 2.482595 4.578064 5.332137 4.070043 5.176072 5.075103 4.338971 0.000000 7.338906 4.553869 7.157760 5.466482 4.732024 6.206797 3.447803 6.671785 3.915993 2.180152 3.428052 1.095938 2.167044 5.856319 6.984161 7.684613 8.282502 7.017744 9.054138 9.417611 8.327588 9.442200 4.907470 5.550106 4.784626 5.703724 6.836978 6.497085 7.348669 7.349593 5.009464 2.510794 0.000000 7.371261 2.576050 6.401657 6.231884 5.467287 6.411001 3.943829 7.692280 3.442083 3.456633 2.170525 2.192007 1.094266 4.044089 4.832897 7.282559 6.210945 4.616858 8.646965 7.186991 5.864360 7.044170 5.891010 5.960939 5.942115 5.555288 7.098444 7.847761 8.347832 8.203438 4.346127 4.362337 2.521564 0.000000 4.640530 2.126128 2.630689 5.240152 4.886949 4.393107 4.125057 6.631406 2.780603 5.093843 2.731353 5.061625 4.059505 1.107922 2.174311 3.860037 2.741231 3.377471 5.024848 4.114350 4.561455 4.861784 5.525650 4.691813 5.919034 3.377441 5.076717 7.364136 7.119735 6.718265 2.256477 6.120507 6.072630 4.516682 0.000000 5.286244 2.113283 3.327272 5.781068 4.958091 5.267634 4.164724 7.083681 2.811391 5.121501 2.735892 5.071299 4.056401 1.111356 2.169938 4.402494 2.932096 3.193156 5.311032 4.229340 4.415050 4.836672 6.210489 4.560669 5.829006 4.411550 6.168256 7.682345 7.785605 7.015530 2.305434 6.150059 6.075914 4.499197 1.788507 0.000000 6.102111 4.119621 3.772218 7.409746 7.087903 6.339321 6.538854 8.620543 5.190996 7.592528 5.113461 7.532619 6.413437 2.716002 2.181089 4.904226 1.097641 3.439119 5.466826 2.177482 3.917400 3.442996 7.861428 6.614652 8.114339 5.471175 6.911463 9.464978 9.044098 8.479439 4.440036 8.615468 8.521632 6.671488 2.576041 2.947098 0.000000 8.148275 2.385936 6.227635 8.132830 7.396632 7.686903 6.108384 9.624893 4.846575 6.400017 3.684412 5.564801 4.162689 2.769729 2.167140 7.428052 3.430938 1.093456 8.496887 3.919863 2.186402 3.448637 8.156453 7.380734 8.174918 6.638042 8.393619 10.106288 10.242450 9.830501 4.994233 7.475057 6.176927 3.714023 3.669123 3.384076 4.335871 0.000000 2.837234 7.407948 3.025988 5.320636 5.726962 4.202758 6.505342 5.490598 6.128913 7.881677 7.243100 8.772183 8.504370 6.372337 7.212072 2.149308 6.797245 8.618706 1.105423 7.905201 9.516535 9.208021 6.235354 4.993326 6.544033 4.468818 4.440776 6.522443 5.582089 4.861312 5.150114 8.383325 9.827295 9.375683 5.549245 6.073751 5.765402 9.106522 0.000000 2.509564 7.352206 3.283732 4.638167 4.769196 3.994596 5.785482 4.588160 5.666276 7.150606 6.947266 8.198391 8.122557 6.488337 7.553615 2.166901 7.390642 8.904829 1.101168 8.613185 9.943512 9.820262 5.701066 3.885106 5.389752 4.454663 4.509458 5.475088 4.936598 3.734253 4.767488 7.525644 9.227885 9.087039 5.837140 5.967532 6.459758 9.239277 1.781867 0.000000 3.302595 6.599456 2.647150 5.512893 5.415090 4.615500 6.024794 5.893320 5.476236 7.441928 6.534444 8.245479 7.864158 5.475664 6.288936 2.151458 5.914621 7.669798 1.100123 7.037007 8.565662 8.295466 6.494375 4.481066 6.213367 4.651886 5.220201 6.805005 6.298818 5.198148 4.417893 8.043111 9.329847 8.701050 4.899619 4.927252 4.936847 8.158671 1.789342 1.810185 0.000000 8.554715 5.861479 6.245065 9.877269 9.541540 8.778018 8.869721 11.111183 7.473730 9.795341 7.107932 9.511800 8.240667 4.700518 3.447748 7.332621 2.175769 3.922496 7.724525 1.096025 3.438696 2.181177 10.263026 9.084770 10.552398 7.876225 9.266751 11.957219 11.499881 10.975302 6.840077 10.859726 10.403151 8.226845 4.829257 5.014111 2.503245 5.015836 7.881793 8.741293 7.080782 0.000000 10.128609 4.809296 7.983410 10.441871 9.784444 9.806641 8.567151 11.919401 7.248147 8.911320 6.167293 8.049812 6.646107 4.739107 3.442846 9.225890 3.915911 2.176007 10.111502 3.438133 1.096137 2.178563 10.500839 9.669073 10.610586 8.737351 10.429595 12.483067 12.476221 12.062623 7.222608 9.987875 8.593349 6.082205 5.498736 5.292024 5.013510 2.516825 10.586787 10.970190 9.621814 4.346702 0.000000 10.300219 6.127928 7.995478 11.175154 10.678551 10.260679 9.705866 12.555215 8.296319 10.346490 7.524421 9.731127 8.341739 5.453803 3.937564 9.192542 3.443291 3.447440 9.800692 2.182370 2.182149 1.095931 11.394079 10.374721 11.618370 9.243825 10.799290 13.281897 13.018666 12.552067 7.948929 11.443094 10.441998 8.003640 5.936808 5.909000 4.348576 4.356653 10.087213 10.767994 9.188323 2.515295 2.513359 0.000000 C19H22O3 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 0 276.20149999999984 AuxInfo=1/0/N:8,19,22,20,21,12,17,18,10,13,5,9,6,14,4,16,15,7,11,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,16.3,17.3,18.3,19.3,20.1/rA:44OOO1CCCC3CC3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s7;s7;s2s9;s10;s11s12;s2;s14;s1s3;s15;s15;s16;s17;s18;s20s21;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s12;s13;s14;s14;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3866580 0.1510797 0.1118727 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= 15576 NPrTT= 79134 LenC2= 13196 LenP2D= 40900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.07D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 256 256 258 258 258 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -961.236094076813 -961.273052771363 -0.036958694550 -961.477591572208 -0.204538800845 -960.718429237645 0.759162334562 -961.566127949180 -0.847698711535 -961.632889566159 -0.066761616979 -961.637216932943 -0.004327366784 -961.637402778399 -0.000185845455 -961.637429350897 -0.000026572498 -961.637435804415 -0.000006453518 -961.637461200470 -0.000025396055 -961.637467885373 -0.000006684903 -961.637466233779 0.000001651593 -961.637468044549 -0.000001810769 -961.637468116531 -0.000000071982 -961.637468117421 -0.000000000890 -961.637468117556 -0.000000000135 -961.637468117589 -0.000000000033 -961.637468118 18 9.567534238198e+02 -5.640800655867e+03 2.022256657019e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231334 IEndB= 231334 NGot= 402653184 MDV= 402508451 LenX= 402508451 LenY= 402438314 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652476 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 4.73D+02 8.66D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.76D+02 2.54D+00. 132 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 5.08D-01 5.48D-02. 132 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 1.35D-04 6.49D-04. 80 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 2.36D-08 1.44D-05. 6 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 1.98D-12 9.22D-08. 2 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 1.39D-15 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 616 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.417 11.432 237.740 -6.259 7.822 118.113 490.995 7.668 428.867 -19.541 20.866 192.431 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5757.900S 2017-09-13T08:52:31.000+02:00 -18.81197 -18.78337 -18.77007 -10.04159 -9.95634 -9.95543 -9.94658 -9.91769 -9.91600 -9.91075 -9.90976 -9.90154 -9.90025 -9.89954 -9.89811 -9.89790 -9.89759 -9.89506 -9.89322 -9.89317 -9.89249 -9.88796 -1.01301 -0.96011 -0.93785 -0.77554 -0.76795 -0.74302 -0.70387 -0.69597 -0.67886 -0.66611 -0.65963 -0.63274 -0.62087 -0.60542 -0.54760 -0.54490 -0.53659 -0.51997 -0.51208 -0.48906 -0.46614 -0.45550 -0.45167 -0.44313 -0.43026 -0.42307 -0.41654 -0.41234 -0.40475 -0.39622 -0.39340 -0.38923 -0.38022 -0.37697 -0.36688 -0.36343 -0.36053 -0.35439 -0.34359 -0.33840 -0.33305 -0.32920 -0.31803 -0.31063 -0.30756 -0.30278 -0.29646 -0.29449 -0.29271 -0.28954 -0.26884 -0.26754 -0.25933 -0.23941 -0.21746 -0.21558 -0.21056 -0.18519 -0.05559 -0.03369 -0.02992 -0.02630 -0.02000 0.03879 0.06231 0.08704 0.09207 0.09457 0.09923 0.10183 0.10578 0.10964 0.11488 0.11860 0.12251 0.13073 0.13874 0.13948 0.14076 0.14730 0.14986 0.15310 0.15589 0.16301 0.16503 0.16694 0.17332 0.17745 0.17848 0.18264 0.18788 0.19337 0.20038 0.20533 0.20881 0.21503 0.22415 0.22699 0.24032 0.24427 0.24856 0.25156 0.25863 0.26257 0.26785 0.27690 0.27996 0.28305 0.28802 0.29281 0.30254 0.30471 0.31127 0.31432 0.32773 0.33099 0.33544 0.34250 0.34296 0.35005 0.35255 0.36340 0.36586 0.36894 0.37657 0.37929 0.38182 0.38525 0.39008 0.39886 0.40303 0.40621 0.40842 0.41113 0.41688 0.42260 0.42373 0.43270 0.43883 0.44270 0.44887 0.45751 0.45974 0.47134 0.48103 0.48332 0.49296 0.49875 0.50536 0.51870 0.53242 0.54775 0.56022 0.57231 0.59856 0.60959 0.61911 0.62342 0.62948 0.63335 0.64886 0.66189 0.66715 0.67123 0.68415 0.69938 0.72909 0.73377 0.76895 0.77351 0.79388 0.81865 0.83895 0.85545 0.86371 0.87988 0.88587 0.90005 0.91419 0.92417 0.93447 0.94349 0.96203 0.96439 0.97661 0.98666 0.99700 1.00974 1.01971 1.03679 1.04839 1.06366 1.06600 1.07208 1.09723 1.10343 1.11762 1.12303 1.12764 1.16017 1.17034 1.17396 1.18251 1.19001 1.21598 1.23467 1.25982 1.26543 1.27968 1.28930 1.32102 1.33222 1.35452 1.41535 1.43137 1.49243 1.53089 1.66621 1.71729 1.83669 22.32065 22.35223 22.35306 22.49095 22.53421 22.56080 22.56380 22.56759 22.59853 22.61468 22.61993 22.64957 22.66955 22.67790 22.68746 22.69135 22.72512 22.78666 22.80978 41.49544 41.52173 41.58096 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.261038 -0.293527 -0.272550 -0.044213 -0.592307 -0.339434 0.528447 -0.712417 -0.554345 -0.459506 0.350781 -0.200417 -0.403002 -0.396509 0.384544 0.302773 -0.392525 -0.408890 -0.746541 -0.227512 -0.219261 -0.242939 0.222074 0.216234 0.206001 0.270239 0.225123 0.214056 0.213417 0.233085 0.301366 0.232172 0.222171 0.249138 0.250818 0.221026 0.237139 0.268388 0.251689 0.249653 0.244714 0.223136 0.223275 0.225475 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 O O O C C C C C C C C C C C C C C C C C C C -0.261038 -0.293527 -0.272550 0.177861 -0.170073 0.155928 0.528447 -0.051859 -0.252979 -0.227334 0.350781 0.021754 -0.153864 0.075335 0.384544 0.302773 -0.155386 -0.140502 -0.000485 -0.004375 0.004014 -0.017464 0.00000 1.23888792e+00 -8.18377969e-01 -2.62203153e-02 2.85416821e+02 1.14315308e+01 2.37739534e+02 -6.25913790e+00 7.82218633e+00 1.18112854e+02 -8.2744 -6.7851 -0.0009 -0.0007 -0.0005 4.5746 13.7588 20.3865 26.6539 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5051 20.2647 26.5987 38.2374 44.2886 51.2393 76.4112 82.0535 89.3766 105.1975 112.3982 156.4642 194.2523 206.3356 213.9651 238.7327 241.1960 274.0431 278.0435 308.7842 336.8290 376.9388 402.0295 402.3903 459.8080 463.4201 484.1177 524.9884 538.7153 557.2038 579.5660 601.8665 613.4353 620.7283 624.0252 701.0047 703.7103 739.6300 746.1356 776.6640 794.1989 818.0965 822.2757 857.5010 873.3565 890.3941 892.4904 911.1259 917.3147 930.3554 948.5627 958.4563 970.5564 980.3698 981.6683 989.5054 993.1517 997.7221 1002.5195 1013.7418 1027.8640 1042.6537 1049.8763 1081.8104 1083.8079 1128.5491 1137.6593 1170.5437 1170.7912 1171.4616 1178.7391 1184.8323 1205.8714 1218.9810 1223.6270 1245.2635 1253.8071 1281.6665 1311.6284 1317.7999 1325.3603 1333.1989 1354.5799 1362.6090 1383.8993 1387.8482 1390.1697 1396.9527 1433.5887 1442.7673 1453.1278 1455.3951 1462.9947 1465.2711 1471.5328 1473.2444 1484.8230 1486.1495 1490.9260 1595.1173 1599.5228 1608.9460 1619.5296 1635.1717 2944.2291 2971.2662 2981.3328 2988.5962 3006.9538 3016.7584 3020.7699 3043.5633 3073.2122 3087.4208 3093.1911 3100.3063 3113.1252 3119.9801 3124.7752 3138.7257 3141.4891 3142.4680 3156.8960 3163.5064 3168.0590 3173.9062 3.9014 4.2991 5.8989 3.7131 1.8622 1.6790 4.9511 6.1043 3.6103 3.6947 3.2683 4.3689 2.0717 1.5042 2.8211 4.6685 4.5760 4.0637 3.4154 3.6517 2.6039 2.1759 2.8381 2.6549 3.0248 2.9560 3.7961 6.1892 3.5955 3.5590 3.1676 4.7660 6.4754 6.0893 5.0787 2.3493 2.1604 1.4581 3.5462 3.2711 1.9147 3.6157 2.6094 1.2491 1.7750 1.5012 1.4249 1.5209 2.3912 2.5164 2.3441 2.1832 1.3248 1.4384 4.6283 6.2267 1.3767 2.9699 2.1296 1.7391 2.1362 1.6552 1.7154 1.5785 1.5663 2.1497 1.8804 1.0759 1.0964 1.3996 1.6022 1.1161 3.2644 1.8601 1.2798 1.1506 2.8321 1.4555 1.3853 1.3837 1.4439 1.5905 1.2854 2.0024 1.2350 7.8324 1.2194 2.8208 2.6238 2.2448 1.0621 1.0540 1.0956 1.1521 1.0946 1.0668 2.0883 1.1519 2.0797 6.1619 6.7413 5.6662 6.0321 8.6795 1.0611 1.0782 1.0383 1.0612 1.0382 1.0993 1.0585 1.1020 1.0993 1.0998 1.1076 1.0943 1.0869 1.0871 1.0872 1.0933 1.1024 1.0927 1.0985 1.0912 1.0971 1.0963 0.0004 0.0010 0.0025 0.0032 0.0022 0.0026 0.0170 0.0242 0.0170 0.0241 0.0243 0.0630 0.0461 0.0377 0.0761 0.1568 0.1568 0.1798 0.1556 0.2051 0.1741 0.1822 0.2703 0.2533 0.3768 0.3740 0.5242 1.0050 0.6148 0.6510 0.6269 1.0172 1.4357 1.3824 1.1652 0.6802 0.6303 0.4700 1.1632 1.1625 0.7115 1.4258 1.0395 0.5412 0.7977 0.7012 0.6687 0.7439 1.1855 1.2833 1.2427 1.1816 0.7353 0.8146 2.6278 3.5921 0.8000 1.7418 1.2611 1.0530 1.3297 1.0602 1.1140 1.0884 1.0840 1.6132 1.4339 0.8686 0.8855 1.1317 1.3116 0.9231 2.7967 1.6285 1.1290 1.0512 2.6231 1.4087 1.4042 1.4158 1.4944 1.6657 1.3897 2.1905 1.3935 8.8885 1.3885 3.2433 3.1771 2.7530 1.3213 1.3154 1.3816 1.4574 1.3965 1.3642 2.7127 1.4989 2.7237 9.2374 10.1619 8.6422 9.3217 13.6733 5.4192 5.6081 5.4373 5.5844 5.5308 5.8944 5.6908 6.0143 6.1172 6.1764 6.2438 6.1974 6.2063 6.2350 6.2544 6.3461 6.4101 6.3575 6.4499 6.4341 6.4875 6.5071 0.4717 0.2076 0.3015 0.6308 1.0240 0.6394 0.5758 0.5530 3.0045 1.7853 3.4447 0.4015 3.7196 3.7866 1.4709 3.7340 0.2595 2.1930 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