Gaussian 09 GINC-KIMIK2099 CBGUSER 000146633 EM64L-G09RevD.01 20-Jul-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 256.16879999999986 0 1 AuxInfo=1/0/N:19,20,6,5,12,17,10,9,11,15,8,7,13,14,18,16,4,3,1,2/E:(1,2)(7,8)(13,14)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s7;s8;s8;s1s10;s2s9;s13s14;s3s11;s12;s4s16s17;s1;s2;s5;s5;s6;s6;s9;s10;s11;s12;s15;s17;s3;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24773.inp" -scrdir="/scratch/" chk=000146633.chk nprocshared=8 mem=21GB #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 000146633 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 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 15.9949146 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 19 19 19 20 20 20 13 19 14 20 16 31 18 38 6 7 21 22 8 23 24 9 10 11 12 14 25 13 26 16 27 17 28 15 15 29 18 18 30 32 33 34 35 36 37 1.361 1.4268 1.3611 1.4268 1.3621 0.973 1.3623 0.9727 1.5416 1.5094 1.0984 1.0986 1.4913 1.0987 1.0988 1.3858 1.3859 1.3948 1.3949 1.3949 1.0845 1.395 1.0845 1.395 1.0874 1.3947 1.0868 1.3949 1.395 1.0871 1.3949 1.3949 1.0866 1.0953 1.0953 1.095 1.095 1.0953 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 16 18 6 6 6 7 7 21 5 5 5 8 8 23 5 5 9 6 6 11 7 7 14 7 7 13 8 8 16 8 8 17 1 1 10 2 2 9 13 13 14 3 3 11 12 12 18 4 4 16 1 1 1 32 32 33 2 2 2 35 35 36 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 31 38 7 21 22 21 22 22 8 23 24 23 24 24 9 10 10 11 12 12 14 25 25 13 26 26 16 27 27 17 28 28 10 15 15 9 15 15 14 29 29 11 18 18 18 30 30 16 17 17 32 33 34 33 34 34 35 36 37 36 37 37 117.0725 117.066 108.3206 109.0008 113.1915 109.8109 109.8199 109.4163 109.3302 104.9436 114.0573 109.515 109.5281 109.3686 109.2595 104.6931 119.3593 119.3506 121.2901 119.9898 120.0057 120.0045 119.3587 117.3897 123.2513 119.3598 117.3985 123.2415 119.9957 120.3406 119.6636 120.0046 120.6846 119.3107 120.0073 119.9972 119.9955 120.0088 119.9856 120.0057 119.9902 120.0055 120.0043 119.4632 120.5455 119.9913 119.9943 119.2395 120.7662 120.5207 119.4697 120.0096 111.5784 111.5625 107.1549 112.3101 106.9333 106.9396 107.1537 111.5643 111.5684 106.9354 106.9441 112.3134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 13 13 13 20 20 14 14 14 31 31 38 38 7 7 7 21 21 21 22 22 22 6 6 21 21 22 22 5 5 23 23 24 24 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 7 7 25 25 7 7 26 26 8 8 27 27 8 8 28 28 1 1 10 10 2 2 9 9 3 3 11 11 12 12 30 30 1 1 1 1 1 2 2 2 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 13 13 19 19 19 14 14 20 20 20 16 16 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 10 15 32 33 34 9 15 35 36 37 11 18 16 17 8 23 24 8 23 24 8 23 24 9 10 9 10 9 10 11 12 11 12 11 12 14 25 14 25 13 26 13 26 16 27 16 27 17 28 17 28 2 15 2 15 1 15 1 15 3 18 3 18 18 30 18 30 14 29 14 29 13 29 13 29 4 17 4 17 4 16 4 16 0.0071 179.9742 63.2347 -63.2948 179.9705 0.0046 -179.9551 -179.9844 63.2857 -63.2417 179.9807 0.033 179.9748 0.0355 -179.0978 57.9769 -56.3048 58.3045 -64.6209 -178.9026 -56.6048 -179.5302 66.1881 -89.9863 89.9962 32.8305 -147.187 147.2488 -32.7687 -89.9975 90.0294 33.0075 -146.9656 147.0632 -32.9099 179.9902 0.1675 0.0081 -179.8147 -179.9965 -0.1685 -0.0143 179.8136 -179.9715 0.1512 0.0016 -179.8757 179.9785 -0.1613 0.0054 179.8656 -179.9592 0.0005 -0.1475 179.8123 179.9791 0.012 0.1618 -179.8054 -179.9558 -0.0078 -0.0777 179.8703 -0.0062 179.9532 -179.8683 0.0911 -179.9708 0.0114 -0.0037 179.9785 179.9571 -0.025 -0.0026 -179.9848 0.0155 179.9544 -179.9319 0.007 179.9396 0.0 -0.0192 -179.9588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 10179 LenP2D= 32291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.09D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00234 0.00391 0.01327 0.01337 0.01617 0.01640 0.02145 0.02153 0.02155 0.02156 0.02157 0.02157 0.02158 0.02158 0.02159 0.02163 0.02163 0.02166 0.02179 0.02183 0.02193 0.02197 0.02205 0.02207 0.02219 0.02256 0.04069 0.04144 0.05381 0.05464 0.09130 0.09303 0.10013 0.10064 0.10692 0.10694 0.12781 0.12806 0.15063 0.15421 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16031 0.16127 0.16235 0.18429 0.20671 0.21839 0.22091 0.23020 0.23481 0.23524 0.23542 0.23853 0.24767 0.24885 0.24995 0.25002 0.25176 0.25389 0.26086 0.28737 0.31381 0.31732 0.33664 0.33820 0.33832 0.33847 0.33919 0.34193 0.34209 0.34211 0.34215 0.34245 0.34631 0.35140 0.35160 0.35195 0.35236 0.35463 0.36008 0.40127 0.41482 0.42520 0.42648 0.42709 0.43367 0.45657 0.46141 0.46500 0.46550 0.46984 0.47208 0.47832 0.50506 0.52361 0.52543 0.52841 0.52968 0.54214 0.56885 RFO step: Lambda=-1.41702528D-08. 1 2 3 0.00168949 0.00000198 0.00000000 0.00000136 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 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 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 2.65704 2.76469 2.65619 2.76560 2.64436 1.87758 2.67843 1.86418 2.95711 2.87614 2.09150 2.09122 2.87406 2.09111 2.09087 2.67629 2.67596 2.68212 2.67868 2.68088 2.06837 2.68165 2.06847 2.65691 2.06983 2.67573 2.07090 2.66514 2.66602 2.06450 2.68423 2.65631 2.07413 2.09340 2.09357 2.07885 2.07878 2.09334 2.09322 2.05163 2.05185 1.89657 1.95321 1.96100 1.89114 1.89176 1.92635 1.92683 1.86364 1.95988 1.89038 1.89205 1.92892 1.92652 1.86294 2.09254 2.09528 2.09487 2.09978 2.10872 2.07412 2.08696 2.08067 2.11553 2.08678 2.08028 2.11610 2.10550 2.11219 2.06547 2.11126 2.08790 2.08400 2.16804 2.00588 2.10926 2.16839 2.00564 2.10915 2.07935 2.10193 2.10189 2.09700 2.09611 2.09007 2.08295 2.10019 2.10004 1.98815 2.19255 2.10247 1.94496 1.94524 1.83498 1.91059 1.91351 1.91315 1.83479 1.94494 1.94502 1.91330 1.91346 1.91091 0.00538 -3.13199 1.06477 -1.07531 3.13646 0.00211 3.13994 3.14048 1.06916 -1.07116 -3.13507 0.00214 -3.13865 -0.00273 3.13864 1.00367 -1.01145 1.00567 -1.12930 3.13876 -1.01053 3.13769 1.12256 -1.51523 1.59246 0.59765 -2.57784 2.65393 -0.52156 -1.48433 1.62065 0.62864 -2.54957 2.68545 -0.49276 3.10506 -0.04414 -0.00265 3.13134 -3.10570 0.04291 0.00195 -3.13263 3.10339 -0.04574 -0.00230 3.13175 -3.10356 0.04490 0.00194 -3.13278 3.13886 0.00124 0.00503 -3.13259 -3.13695 0.00017 -0.00252 3.13461 3.13753 0.00031 0.00328 -3.13394 0.00042 -3.13609 3.13516 -0.00135 3.13595 0.00037 -0.00157 -3.13714 -3.13711 -0.00153 0.00086 3.13643 0.00113 -3.13511 3.13835 0.00211 -3.13804 -0.00247 -0.00152 3.13405 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 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 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 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 -0.00001 -0.00001 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00004 0.00005 -0.00002 -0.00001 -0.00009 -0.00035 -0.00032 0.00039 0.00043 0.00040 -0.00027 -0.00020 0.00024 0.00023 0.00028 -0.00005 -0.00004 -0.00027 -0.00029 -0.00005 -0.00004 -0.00007 0.00002 0.00003 0.00000 -0.00006 -0.00005 -0.00008 -0.00303 -0.00316 -0.00308 -0.00322 -0.00298 -0.00311 0.00247 0.00251 0.00238 0.00242 0.00243 0.00247 -0.00018 -0.00006 -0.00005 0.00007 0.00011 0.00026 -0.00001 0.00013 0.00004 0.00000 0.00000 -0.00005 -0.00003 -0.00009 0.00002 -0.00004 0.00013 0.00006 0.00002 -0.00006 0.00009 0.00006 -0.00005 -0.00008 -0.00001 -0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00005 0.00004 -0.00008 -0.00009 -0.00005 -0.00006 -0.00008 -0.00007 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00003 0.00000 2.65708 2.76457 2.65621 2.76547 2.64450 1.87761 2.67844 1.86419 2.95713 2.87614 2.09146 2.09121 2.87405 2.09110 2.09084 2.67621 2.67596 2.68208 2.67867 2.68088 2.06834 2.68159 2.06845 2.65690 2.06983 2.67569 2.07090 2.66515 2.66598 2.06448 2.68418 2.65630 2.07411 2.09342 2.09358 2.07883 2.07876 2.09336 2.09324 2.05172 2.05184 1.89647 1.95318 1.96088 1.89116 1.89175 1.92634 1.92689 1.86370 1.95990 1.89028 1.89210 1.92896 1.92647 1.86299 2.09262 2.09522 2.09485 2.09981 2.10870 2.07411 2.08696 2.08073 2.11546 2.08679 2.08032 2.11605 2.10545 2.11234 2.06537 2.11131 2.08783 2.08402 2.16803 2.00586 2.10929 2.16829 2.00570 2.10919 2.07928 2.10196 2.10193 2.09695 2.09608 2.09015 2.08292 2.10021 2.10005 1.98818 2.19255 2.10243 1.94501 1.94529 1.83503 1.91050 1.91347 1.91313 1.83482 1.94498 1.94507 1.91328 1.91344 1.91082 0.00503 -3.13230 1.06516 -1.07487 3.13686 0.00184 3.13974 3.14073 1.06939 -1.07088 -3.13512 0.00209 -3.13892 -0.00302 3.13859 1.00364 -1.01152 1.00569 -1.12927 3.13876 -1.01059 3.13764 1.12249 -1.51826 1.58930 0.59457 -2.58105 2.65095 -0.52467 -1.48186 1.62316 0.63102 -2.54714 2.68788 -0.49029 3.10488 -0.04421 -0.00269 3.13141 -3.10558 0.04316 0.00194 -3.13250 3.10343 -0.04574 -0.00231 3.13171 -3.10359 0.04481 0.00196 -3.13283 3.13899 0.00130 0.00505 -3.13265 -3.13686 0.00024 -0.00257 3.13453 3.13752 0.00030 0.00331 -3.13392 0.00042 -3.13611 3.13521 -0.00132 3.13587 0.00028 -0.00162 -3.13721 -3.13719 -0.00160 0.00085 3.13644 0.00113 -3.13509 3.13835 0.00213 -3.13803 -0.00248 -0.00150 3.13405 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.006920 0.001690 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.798856e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 19 19 19 20 20 20 13 19 14 20 16 31 18 38 6 7 21 22 8 23 24 9 10 11 12 14 25 13 26 16 27 17 28 15 15 29 18 18 30 32 33 34 35 36 37 1.406 1.463 1.4056 1.4635 1.3993 0.9936 1.4174 0.9865 1.5648 1.522 1.1068 1.1066 1.5209 1.1066 1.1064 1.4162 1.4161 1.4193 1.4175 1.4187 1.0945 1.4191 1.0946 1.406 1.0953 1.4159 1.0959 1.4103 1.4108 1.0925 1.4204 1.4057 1.0976 1.1078 1.1079 1.1001 1.1 1.1077 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 16 18 6 6 6 7 7 21 5 5 5 8 8 23 5 5 9 6 6 11 7 7 14 7 7 13 8 8 16 8 8 17 1 1 10 2 2 9 13 13 14 3 3 11 12 12 18 4 4 16 1 1 1 32 32 33 2 2 2 35 35 36 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 31 38 7 21 22 21 22 22 8 23 24 23 24 24 9 10 10 11 12 12 14 25 25 13 26 26 16 27 27 17 28 28 10 15 15 9 15 15 14 29 29 11 18 18 18 30 30 16 17 17 32 33 34 33 34 34 35 36 37 36 37 37 117.5497 117.5623 108.6653 111.9109 112.3571 108.3542 108.3898 110.3716 110.3992 106.779 112.2927 108.311 108.4062 110.5191 110.3817 106.7387 119.8935 120.051 120.0269 120.3084 120.8206 118.8385 119.574 119.2134 121.2111 119.5638 119.1915 121.2434 120.6362 121.0195 118.3429 120.9664 119.6281 119.4043 124.2195 114.9283 120.8518 124.2395 114.9148 120.8453 119.138 120.4319 120.4292 120.1495 120.098 119.752 119.3441 120.332 120.3232 113.9127 125.6241 120.4625 111.438 111.454 105.1367 109.4686 109.6359 109.6154 105.1256 111.4367 111.4412 109.6242 109.6329 109.487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 13 13 13 20 20 14 14 14 31 31 38 38 7 7 7 21 21 21 22 22 22 6 6 21 21 22 22 5 5 23 23 24 24 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 7 7 25 25 7 7 26 26 8 8 27 27 8 8 28 28 1 1 10 10 2 2 9 9 3 3 11 11 12 12 30 1 1 1 1 1 2 2 2 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 13 13 19 19 19 14 14 20 20 20 16 16 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 10 15 32 33 34 9 15 35 36 37 11 18 16 17 8 23 24 8 23 24 8 23 24 9 10 9 10 9 10 11 12 11 12 11 12 14 25 14 25 13 26 13 26 16 27 16 27 17 28 17 28 2 15 2 15 1 15 1 15 3 18 3 18 18 30 18 30 14 29 14 29 13 29 13 29 4 17 4 17 4 16 4 0.308 -179.4496 61.0069 -61.6106 179.7062 0.1211 179.9054 179.9364 61.2584 -61.3728 -179.6263 0.1224 -179.8311 -0.1563 179.8308 57.5062 -57.9519 57.6204 -64.7041 179.8378 -57.8992 179.7762 64.3181 -86.8165 91.2412 34.2429 -147.6993 152.0591 -29.8832 -85.0456 92.8563 36.0185 -146.0796 153.8652 -28.2329 177.9066 -2.5292 -0.1516 179.4126 -177.9434 2.4583 0.1118 -179.4865 177.8112 -2.6205 -0.1319 179.4363 -177.821 2.5726 0.1112 -179.4952 179.8433 0.0711 0.288 -179.4842 -179.734 0.0099 -0.1442 179.5998 179.7673 0.0178 0.1877 -179.5618 0.0243 -179.6847 179.6316 -0.0774 179.6766 0.0214 -0.0899 -179.7451 -179.7431 -0.0879 0.0492 179.7044 0.0647 -179.6286 179.8144 0.121 -179.7964 -0.1413 -0.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:19,20,6,5,12,17,10,9,11,15,8,7,13,14,18,16,4,3,1,2/E:(1,2)(7,8)(13,14)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s7;s8;s8;s1s10;s2s9;s13s14;s3s11;s12;s4s16s17;s1;s2;s5;s5;s6;s6;s9;s10;s11;s12;s15;s17;s3;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.773365 0.000000 10.406675 9.275104 0.000000 10.864621 10.905579 2.779020 0.000000 4.886823 4.886794 5.616416 6.427637 0.000000 5.606536 5.606296 4.880876 5.643110 1.541604 0.000000 3.645052 3.644915 6.971151 7.902963 1.509413 2.547072 0.000000 6.938615 6.953205 3.655309 4.151856 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5.863265 4.910274 3.436838 1.095876 6.235251 7.003706 7.171589 3.915542 2.174735 3.425914 6.485140 8.526458 4.187199 3.139209 3.722770 2.481722 6.067824 4.321478 4.356817 0.000000 2.577921 2.577822 10.718787 11.870072 5.455033 6.193223 3.933540 7.685316 3.451044 3.451133 8.461606 8.501021 2.177934 2.178328 1.092486 9.836372 9.881108 10.474945 4.037619 4.038080 5.942204 5.942882 6.024070 6.031464 4.362275 4.362623 8.143760 8.191867 0.000000 9.391306 10.392680 4.617140 2.792881 5.488122 4.740406 6.862541 3.459102 7.945555 7.271820 3.928366 2.186145 8.646701 9.215340 9.533867 3.449434 1.097582 2.176798 8.862539 10.447142 5.751850 5.041213 5.544763 4.797662 7.921817 6.681021 5.023314 2.508276 10.585366 0.000000 11.400234 10.393513 0.993571 2.146441 6.426892 5.772251 7.847649 4.412682 8.269165 8.928086 3.244415 4.631966 10.228009 9.662660 10.564434 1.958379 3.846701 2.446602 11.410110 9.811804 5.935764 6.576168 5.913547 6.550079 7.648212 8.860165 3.602785 5.708640 11.625427 4.557394 0.000000 2.133608 6.361591 10.432416 10.555827 5.012984 5.857790 4.218018 6.935976 5.175889 2.867840 8.143106 7.001450 2.777156 5.111112 4.083931 9.219818 8.234320 9.255155 1.107780 7.534094 5.861865 4.588553 6.472032 5.351182 6.197674 2.370674 8.398657 6.276124 4.532135 8.527484 11.098506 0.000000 2.133873 6.376002 10.213756 10.294108 5.003235 5.377967 4.226572 6.523323 5.188063 2.872363 7.828002 6.553958 2.781716 5.122994 4.092427 8.943810 7.858197 8.951887 1.107870 7.550498 6.026173 4.763424 5.896008 4.603650 6.213544 2.373945 8.116412 5.734798 4.541377 8.139249 10.889152 1.809041 0.000000 2.047214 6.790081 11.791206 11.933428 6.357113 6.972549 5.366474 8.166489 6.109252 3.956719 9.419058 8.241911 3.330474 5.707750 4.421217 10.557483 9.527433 10.601020 1.100079 8.123716 7.272688 6.100875 7.435944 6.300613 7.194054 3.671877 9.633967 7.440320 4.504115 9.792348 12.485412 1.804545 1.804391 0.000000 6.790352 2.047456 9.737372 11.765298 6.354360 6.893376 5.366757 8.092195 3.956813 6.109414 8.123163 9.385421 5.707503 3.330363 4.421321 9.411689 10.534274 10.539724 8.123272 1.100043 6.127580 7.296327 6.178777 7.343587 3.671621 7.194267 7.293190 9.604734 4.504040 11.520864 10.725283 8.375031 8.391988 8.832665 0.000000 6.371749 2.133992 8.139071 10.125058 4.997313 5.287295 4.223431 6.441426 2.870635 5.183636 6.456832 7.764013 5.118383 2.779255 4.088999 7.763860 8.894532 8.888110 7.546261 1.107748 4.803876 6.036716 4.473581 5.781080 2.374974 6.208533 5.635015 8.038450 4.538148 9.895999 9.131861 7.797473 7.601425 8.388549 1.804360 0.000000 6.367686 2.134000 8.422995 10.394652 5.013607 5.780589 4.222661 6.863998 2.870685 5.181651 6.844826 8.145823 5.116518 2.780103 4.088632 8.088220 9.228955 9.197180 7.538647 1.107687 4.607816 5.901441 5.220219 6.394400 2.369861 6.203968 6.049000 8.430926 4.536262 10.215817 9.390012 7.576747 7.805955 8.379550 1.804406 1.809071 0.000000 11.474712 11.736736 3.682920 0.986483 6.989152 6.268661 8.481382 4.761438 9.341819 9.171356 4.437505 4.012324 10.567786 10.714336 11.276665 3.236683 2.614141 2.006388 11.091001 11.506294 6.892477 6.707556 6.836787 6.643762 9.050733 8.736775 5.367783 4.749477 12.357665 2.482785 3.106738 10.710182 10.434629 12.073138 12.532201 10.889442 11.155215 0.000000 0.5709178 0.1246283 0.1037738 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= 226 226 226 226 226 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 10083 LenP2D= 31856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.48D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 225 225 225 226 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -919.821295769582 -919.927467600139 -0.106171830556 -920.127937496231 -0.200469896093 -920.151443494947 -0.023505998716 -920.169036875572 -0.017593380624 -920.170442172246 -0.001405296674 -920.170470766021 -0.000028593774 -920.170483222502 -0.000012456481 -920.170444335359 0.000038887143 -920.170444478648 -0.000000143290 -920.170444786031 -0.000000307383 -920.170444949088 -0.000000163057 -920.170444959706 -0.000000010617 -920.170444959911 -0.000000000205 -920.170444959969 -0.000000000059 -920.170444960002 -0.000000000033 -920.170444960 16 9.172014688712e+02 -5.033543112586e+03 1.753805099208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907487. IVT= 189018 IEndB= 189018 NGot= 2818572288 MDV= 2427320710 LenX= 2427320710 LenY= 2427264573 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33461972e+00 1.05007898e+00 2.46400454e-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 8 8 8 8 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 0.034743041 0.006350221 -0.006276570 0.033880150 -0.009038441 -0.006341390 -0.005058465 -0.026614797 0.000619019 -0.035480863 -0.019982717 0.005778918 0.000653391 0.000114479 0.005772103 0.008701563 -0.000988118 -0.008798061 -0.020992194 0.000858556 0.005247711 0.009604288 -0.001028696 -0.001756618 -0.012188163 -0.004471500 0.001498394 -0.011459100 0.005601689 0.001472143 -0.000919326 -0.004517820 0.000825133 -0.000941500 0.011252757 0.001037363 -0.014621091 -0.006224339 0.001845280 -0.013687910 0.007032190 0.001924402 0.022784270 -0.000956203 -0.004138422 0.009821842 0.001852792 -0.000985275 0.006600774 0.004375038 -0.000518939 0.024874698 0.021839191 -0.003978253 0.005688267 0.018856235 -0.000737881 0.003722560 -0.019362753 -0.000965543 -0.003590578 -0.005781427 0.000935858 -0.003101458 0.006063797 0.000836662 0.003480409 -0.005850699 -0.000785545 0.003895006 0.005509738 -0.000780518 -0.000780700 -0.005529566 0.000698122 -0.000201127 0.005640797 0.000731079 -0.000151080 -0.005360503 -0.000533473 0.004454544 0.004156174 -0.001315694 0.004581779 -0.000213163 -0.000687972 -0.005629498 0.006696755 0.000830971 -0.018806490 -0.001130666 0.003165517 -0.007601062 0.000021669 0.005383868 -0.009056674 0.000134539 -0.002317079 0.006454152 0.000869716 -0.001215492 0.006319180 -0.001451451 -0.001217561 -0.008946719 0.000675090 -0.002251881 -0.007525954 0.000560475 0.005337130 -0.009519962 0.010040960 0.001662493 0.035480863 0.009696654 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -920.194810186767 -920.194824565691 -0.000014378924 -920.194824539144 0.000000026547 -920.194824614665 -0.000000075521 -920.194824621552 -0.000000006887 -920.194824622414 -0.000000000862 -920.194824622433 -0.000000000019 -920.194824622465 -0.000000000032 -920.194824622 8 9.157240425979e+02 -4.979076449013e+03 1.727614236972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907487. IVT= 189018 IEndB= 189018 NGot= 2818572288 MDV= 2427320710 LenX= 2427320710 LenY= 2427264573 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808982 -18.786419 -18.785785 -18.785272 -9.970475 -9.965850 -9.958920 -9.958742 -9.946894 -9.945778 -9.915725 -9.913170 -9.912776 -9.904222 -9.902252 -9.899444 -9.898902 -9.894057 -9.893598 -9.889213 -0.988345 -0.961833 -0.960115 -0.959609 -0.781021 -0.772141 -0.721729 -0.690802 -0.678653 -0.678056 -0.650262 -0.633860 -0.619374 -0.590337 -0.564036 -0.546945 -0.526049 -0.518181 -0.503880 -0.473715 -0.472087 -0.447068 -0.432043 -0.431840 -0.431099 -0.413841 -0.408830 -0.405515 -0.396877 -0.385797 -0.380152 -0.375065 -0.369185 -0.356982 -0.353415 -0.344373 -0.338043 -0.329476 -0.325606 -0.322786 -0.311923 -0.309434 -0.298729 -0.294443 -0.290518 -0.280456 -0.277582 -0.268539 -0.247489 -0.213299 -0.189457 -0.185517 -0.184595 -0.037037 -0.030710 -0.018724 -0.012479 0.009221 0.044638 0.054357 0.066721 0.082005 0.087729 0.093668 0.094681 0.100347 0.110762 0.113307 0.120786 0.125287 0.135653 0.149901 0.154058 0.158249 0.164183 0.168608 0.170889 0.171830 0.172873 0.175701 0.178418 0.184132 0.191935 0.204402 0.218590 0.219032 0.226259 0.233849 0.236882 0.246454 0.249388 0.255176 0.259627 0.267934 0.281144 0.289272 0.298912 0.300813 0.306701 0.311617 0.315608 0.321916 0.327866 0.332880 0.336889 0.346936 0.347894 0.354748 0.361872 0.367095 0.379813 0.383604 0.392084 0.393811 0.400899 0.402181 0.406280 0.413989 0.416933 0.423996 0.439508 0.440490 0.445837 0.451095 0.456240 0.467007 0.470795 0.479185 0.490243 0.511400 0.514163 0.528754 0.551279 0.557209 0.571327 0.581574 0.600111 0.617556 0.619565 0.630134 0.652308 0.659872 0.663121 0.680791 0.697552 0.705384 0.733158 0.738371 0.759220 0.764200 0.780804 0.792148 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 O 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13233 0.85936 0.94518 0.90366 1.16658 0.95366 1.30857 0.38308 0.14128 0.47792 1.13233 0.85936 0.94515 0.90376 1.16889 0.95137 1.30856 0.38056 0.14344 0.47834 1.13230 0.85945 0.94775 0.90026 1.03883 1.12055 1.29739 0.24375 0.38486 0.51490 1.13225 0.85954 0.93956 0.90119 1.02258 1.12286 1.32004 0.29443 0.35931 0.53708 1.17428 0.81409 0.72211 0.71430 0.85911 0.93720 0.87095 0.08722 0.27336 0.13580 1.17428 0.81411 0.72221 0.70825 0.85810 0.93806 0.87119 0.08100 0.28736 0.13460 1.17442 0.81387 0.75547 0.41206 0.90014 0.91391 0.75643 -0.18936 -0.30532 0.17636 1.17440 0.81399 0.75478 0.39165 0.89911 0.90668 0.77265 -0.16860 -0.31067 0.18792 1.17426 0.81403 0.73819 0.57149 0.89562 0.92591 0.83302 0.15904 0.17172 0.30089 1.17426 0.81403 0.73842 0.56972 0.89339 0.92703 0.83333 0.14796 0.19022 0.30373 1.17432 0.81404 0.74554 0.55884 0.89635 0.93967 0.80121 0.13687 0.19370 0.25349 1.17436 0.81409 0.74753 0.55211 0.90036 0.92535 0.79324 0.12008 0.14397 0.25861 1.17448 0.81398 0.77647 0.30658 0.88947 0.82794 0.80770 -0.04558 -0.11628 0.19598 1.17448 0.81398 0.77644 0.30700 0.91331 0.80604 0.80584 -0.06184 -0.10015 0.19685 1.17425 0.81409 0.74101 0.58444 0.93790 0.89079 0.82789 0.18500 0.10946 0.24987 1.17440 0.81399 0.77088 0.31211 0.91531 0.80267 0.83163 0.00045 0.00047 0.19787 1.17433 0.81415 0.74448 0.52404 0.91609 0.90849 0.80940 0.08732 0.09087 0.26566 1.17437 0.81403 0.76457 0.33205 0.74097 0.95445 0.85714 0.00366 0.01727 0.21473 1.17435 0.81432 0.74810 0.68507 0.94072 0.73415 0.96016 0.20145 0.09043 0.18740 1.17435 0.81432 0.74814 0.68555 0.91312 0.75900 0.96287 0.18315 0.10665 0.18908 0.51343 0.26353 0.51370 0.26744 0.51316 0.26181 0.51354 0.26372 0.51554 0.23897 0.51571 0.24007 0.51158 0.23356 0.51600 0.25173 0.50716 0.21968 0.51305 0.26922 0.47286 0.14393 0.51202 0.26838 0.51220 0.27003 0.51317 0.24271 0.51315 0.24275 0.51208 0.26875 0.51200 0.26785 0.47939 0.14876 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 O O O O 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 -0.271613 -0.271755 -0.440041 -0.488849 -0.588417 -0.589177 0.592023 0.578081 -0.584180 -0.592100 -0.514037 -0.429691 0.369256 0.368046 -0.514701 0.180228 -0.334817 0.126783 -0.536151 -0.536223 0.223037 0.218860 0.225028 0.222740 0.245489 0.244216 0.254856 0.232273 0.273153 0.217728 0.383208 0.219599 0.217769 0.244122 0.244102 0.219168 0.220142 0.371843 0.00000 -1.37446423e+00 1.10689365e+00 1.90224342e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4935 2.8134 0.4835 4.5115 -117.0137 -94.9766 -123.7504 -13.6819 -1.3038 0.7681 -5.1002 16.9370 -11.8368 -13.6819 -1.3038 0.7681 -277.0529 15.4815 -2.3424 42.9580 97.9806 20.6185 1.7727 -2.6421 0.8237 -0.2845 -8949.7188 -1960.0199 -241.1532 -476.4108 -113.4589 -99.0054 9.9942 7.4654 3.9460 -1733.1219 -1791.0205 -434.8468 20.3790 8.0652 5.0562 0 -920.1948246 4.281E-9 9.654E-6 -3.7918394,12.5922301,-8.8003907,-10.1721208,-0.9693166,0.5710984 C01 [X(C16H18O4)] -1.3744642 1.1068937 0.1902243 @ 0.000011918 0.000016748 0.000003579 0.000000547 -0.000021223 -0.000006145 -0.000007689 -0.000009989 0.000007611 -0.000006296 0.000008260 0.000002072 0.000013777 0.000003191 0.000023247 -0.000013903 0.000012547 -0.000021842 -0.000000448 -0.000026122 -0.000003134 -0.000003341 0.000004281 0.000003668 0.000001478 0.000003424 0.000013208 0.000014579 0.000008640 -0.000021175 0.000004040 -0.000003275 0.000004969 0.000004859 -0.000006399 -0.000003061 -0.000036555 -0.000023903 -0.000003306 -0.000006611 0.000028568 0.000003782 0.000004796 -0.000012532 -0.000004066 0.000007605 0.000030480 0.000001969 -0.000015842 0.000008706 0.000003342 0.000014415 -0.000016430 0.000003333 -0.000002457 -0.000003986 -0.000011482 -0.000010087 0.000005473 0.000005081 0.000000105 0.000000984 -0.000012528 0.000001388 -0.000005056 0.000004247 0.000001642 0.000002015 0.000005647 -0.000002911 -0.000003027 0.000003784 0.000001489 0.000001325 0.000000264 0.000002321 -0.000004850 -0.000000963 -0.000004182 0.000003251 0.000004676 0.000001311 -0.000000272 0.000000729 -0.000004127 -0.000002373 -0.000003695 0.000007751 -0.000000024 0.000000251 -0.000000017 0.000007072 0.000006325 0.000008469 -0.000000318 -0.000006924 0.000005662 -0.000003058 -0.000004140 0.000000076 0.000000062 -0.000007589 -0.000003527 -0.000003370 0.000001650 0.000001658 -0.000001861 0.000001520 0.000002101 -0.000000162 -0.000000558 0.000006009 0.000003198 0.000005653 256.16879999999986 AuxInfo=1/0/N:19,20,6,5,12,17,10,9,11,15,8,7,13,14,18,16,4,3,1,2/E:(1,2)(7,8)(13,14)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s7;s8;s8;s1s10;s2s9;s13s14;s3s11;s12;s4s16s17;s1;s2;s5;s5;s6;s6;s9;s10;s11;s12;s15;s17;s3;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000146633 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:19,20,6,5,12,17,10,9,11,15,8,7,13,14,18,16,4,3,1,2/E:(1,2)(7,8)(13,14)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s7;s8;s8;s1s10;s2s9;s13s14;s3s11;s12;s4s16s17;s1;s2;s5;s5;s6;s6;s9;s10;s11;s12;s15;s17;s3;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5039.inp" -scrdir="/scratch/" chk=000146633-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 000146633 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 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 15.9949146 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000011 0.022432 0.005534 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.781742e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1415.5433193393 236 552 236 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:19,20,6,5,12,17,10,9,11,15,8,7,13,14,18,16,4,3,1,2/E:(1,2)(7,8)(13,14)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s7;s8;s8;s1s10;s2s9;s13s14;s3s11;s12;s4s16s17;s1;s2;s5;s5;s6;s6;s9;s10;s11;s12;s15;s17;s3;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.745512 0.000000 10.610129 9.424904 0.000000 11.175761 11.080124 2.698037 0.000000 5.041973 5.039600 5.628867 6.489388 0.000000 5.761250 5.711413 4.981450 5.765761 1.564833 0.000000 3.767215 3.766864 6.999807 7.986134 1.521990 2.564569 0.000000 7.132076 7.087644 3.732494 4.246195 2.562692 1.520884 3.914744 0.000000 4.228070 2.496444 7.344633 8.736893 2.543760 3.372564 1.416231 4.717988 0.000000 2.496967 4.227715 8.136913 8.798999 2.545629 3.414940 1.416059 4.751536 2.453168 0.000000 8.230597 7.452739 2.431301 3.685437 3.362215 2.550740 4.715092 1.419319 5.214283 5.786731 0.000000 7.540785 8.228710 4.219008 3.775052 3.438557 2.555681 4.775200 1.417500 5.808182 5.302573 2.442254 0.000000 1.406043 3.676600 9.398936 10.180834 3.846331 4.640624 2.449878 6.063409 2.824921 1.419066 7.048354 6.663006 0.000000 3.677238 1.405596 8.727509 10.127175 3.844824 4.609237 2.449803 6.036846 1.418660 2.825027 6.589999 7.068152 2.432489 0.000000 2.374357 2.374201 9.668477 10.787327 4.362568 5.139725 2.841060 6.618375 2.460756 2.460780 7.401044 7.444124 1.410329 1.410800 0.000000 9.492369 8.821834 1.399335 2.378802 4.595883 3.845919 6.027181 2.454592 6.576719 7.042144 1.405977 2.819687 8.353131 7.967543 8.766927 0.000000 8.908885 9.499339 3.728746 2.511122 4.663237 3.860886 6.085415 2.465686 7.069291 6.659246 2.830797 1.415933 8.040053 8.379496 8.814204 2.453165 0.000000 9.789801 9.754896 2.443221 1.417365 5.129266 4.354504 6.609789 2.834155 7.390748 7.413860 2.444692 2.435463 8.786154 8.766329 9.395259 1.420435 1.405661 0.000000 1.463010 6.077919 10.706206 10.913744 5.257289 5.903161 4.298749 7.103804 5.128802 2.883408 8.337514 7.234682 2.453610 4.884683 3.715239 9.485728 8.538536 9.569853 0.000000 6.078706 1.463495 8.826799 10.761335 5.254595 5.826212 4.299220 7.033436 2.883683 5.129260 7.116506 8.311835 4.884898 2.453812 3.715818 8.425314 9.470289 9.513792 7.334257 0.000000 5.854900 5.101078 5.102933 6.287965 1.106775 2.182746 2.171215 2.775237 2.702987 3.402095 3.098936 3.823140 4.583649 4.095872 4.869471 4.274544 4.837514 5.014929 6.178980 5.043346 0.000000 5.085380 5.869613 5.893481 6.333161 1.106627 2.183106 2.171455 2.777932 3.415278 2.687271 3.736679 3.212066 4.086122 4.593473 4.870040 4.760195 4.369499 5.017894 5.016688 6.201893 1.776717 0.000000 6.020426 5.203466 5.034982 6.231800 2.182029 1.106569 2.775489 2.171959 3.115247 3.799416 2.722498 3.404845 4.810091 4.294231 5.023347 4.102314 4.596312 4.864995 6.388505 5.158762 2.525107 3.086681 0.000000 5.281818 5.964124 5.829088 6.270858 2.183187 1.106443 2.780443 2.170122 3.754614 3.181349 3.425860 2.694966 4.345281 4.776854 5.030455 4.600253 4.094670 4.861648 5.278614 6.300222 3.087254 2.524270 1.775938 0.000000 5.322467 2.785880 6.692837 8.358954 2.733796 3.417601 2.171823 4.566237 1.094532 3.439265 4.762757 5.812686 3.919377 2.195419 3.456987 6.095619 6.960206 7.073042 6.198751 2.577853 2.493398 3.730095 2.961744 4.061233 0.000000 2.786755 5.322184 8.151821 8.472679 2.736544 3.490320 2.171475 4.626535 3.439195 1.094585 5.813843 4.884320 2.196171 3.919540 3.457192 6.953065 6.204216 7.115030 2.578150 6.199208 3.708850 2.462764 4.137842 3.076251 4.333272 0.000000 8.249999 6.840158 2.640289 4.532472 3.430918 2.777099 4.592775 2.194636 4.791574 5.826554 1.095310 3.445200 6.973432 6.142121 7.116727 2.153759 3.925779 3.427689 8.545422 6.334825 2.954672 4.061825 2.558985 3.779902 4.152611 6.053897 0.000000 6.949318 8.254399 5.314850 4.676372 3.541108 2.761670 4.678011 2.178567 5.863265 4.910274 3.436839 1.095876 6.235250 7.003706 7.171589 3.915542 2.174735 3.425915 6.485139 8.526458 4.187199 3.139209 3.722770 2.481721 6.067823 4.321478 4.356817 0.000000 2.577920 2.577822 10.718787 11.870073 5.455034 6.193224 3.933541 7.685316 3.451044 3.451134 8.461607 8.501021 2.177934 2.178329 1.092487 9.836373 9.881108 10.474946 4.037620 4.038080 5.942205 5.942882 6.024071 6.031465 4.362275 4.362623 8.143761 8.191867 0.000000 9.391307 10.392680 4.617141 2.792881 5.488122 4.740406 6.862541 3.459103 7.945555 7.271820 3.928367 2.186145 8.646701 9.215340 9.533867 3.449434 1.097583 2.176798 8.862539 10.447143 5.751850 5.041213 5.544764 4.797662 7.921817 6.681022 5.023315 2.508277 10.585367 0.000000 11.400234 10.393513 0.993572 2.146441 6.426892 5.772251 7.847649 4.412682 8.269166 8.928086 3.244415 4.631967 10.228010 9.662660 10.564434 1.958379 3.846701 2.446602 11.410111 9.811805 5.935765 6.576169 5.913547 6.550079 7.648212 8.860166 3.602786 5.708641 11.625427 4.557394 0.000000 2.133608 6.361591 10.432416 10.555827 5.012983 5.857790 4.218018 6.935976 5.175889 2.867840 8.143106 7.001449 2.777156 5.111112 4.083931 9.219817 8.234320 9.255155 1.107781 7.534094 5.861864 4.588553 6.472032 5.351182 6.197673 2.370673 8.398657 6.276124 4.532136 8.527484 11.098506 0.000000 2.133873 6.376001 10.213757 10.294108 5.003235 5.377967 4.226572 6.523323 5.188063 2.872363 7.828003 6.553959 2.781715 5.122994 4.092426 8.943810 7.858197 8.951887 1.107869 7.550498 6.026173 4.763424 5.896008 4.603650 6.213544 2.373945 8.116413 5.734798 4.541377 8.139250 10.889153 1.809041 0.000000 2.047214 6.790080 11.791206 11.933428 6.357113 6.972549 5.366474 8.166489 6.109252 3.956719 9.419059 8.241911 3.330474 5.707750 4.421216 10.557483 9.527433 10.601020 1.100079 8.123716 7.272687 6.100875 7.435944 6.300613 7.194054 3.671877 9.633967 7.440320 4.504115 9.792348 12.485412 1.804546 1.804391 0.000000 6.790351 2.047456 9.737372 11.765299 6.354361 6.893376 5.366758 8.092195 3.956813 6.109413 8.123163 9.385421 5.707503 3.330363 4.421321 9.411690 10.534274 10.539725 8.123273 1.100043 6.127581 7.296328 6.178777 7.343588 3.671622 7.194268 7.293190 9.604734 4.504040 11.520864 10.725283 8.375031 8.391987 8.832664 0.000000 6.371748 2.133992 8.139071 10.125058 4.997314 5.287295 4.223431 6.441426 2.870634 5.183636 6.456832 7.764013 5.118382 2.779254 4.088999 7.763861 8.894532 8.888110 7.546262 1.107749 4.803876 6.036717 4.473581 5.781080 2.374975 6.208534 5.635015 8.038449 4.538148 9.895999 9.131862 7.797473 7.601424 8.388548 1.804360 0.000000 6.367685 2.134000 8.422994 10.394652 5.013607 5.780588 4.222661 6.863997 2.870685 5.181651 6.844827 8.145824 5.116518 2.780103 4.088632 8.088220 9.228955 9.197180 7.538647 1.107686 4.607816 5.901441 5.220219 6.394400 2.369861 6.203968 6.049000 8.430926 4.536262 10.215818 9.390013 7.576747 7.805954 8.379549 1.804406 1.809071 0.000000 11.474712 11.736736 3.682921 0.986483 6.989152 6.268661 8.481381 4.761438 9.341819 9.171355 4.437504 4.012324 10.567786 10.714335 11.276664 3.236683 2.614141 2.006388 11.091000 11.506294 6.892477 6.707556 6.836787 6.643761 9.050733 8.736775 5.367783 4.749478 12.357665 2.482785 3.106738 10.710181 10.434629 12.073138 12.532201 10.889442 11.155214 0.000000 C16H18O4 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 0 256.16879999999986 AuxInfo=1/0/N:19,20,6,5,12,17,10,9,11,15,8,7,13,14,18,16,4,3,1,2/E:(1,2)(7,8)(13,14)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s7;s8;s8;s1s10;s2s9;s13s14;s3s11;s12;s4s16s17;s1;s2;s5;s5;s6;s6;s9;s10;s11;s12;s15;s17;s3;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5709178 0.1246283 0.1037738 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 10083 LenP2D= 31856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.48D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 225 225 225 226 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -919.876721312110 -919.966688291483 -0.089966979373 -920.154992110221 -0.188303818739 -920.177066931394 -0.022074821172 -920.192800781796 -0.015733850402 -920.194647444538 -0.001846662742 -920.194686715232 -0.000039270694 -920.194700030309 -0.000013315077 -920.194824736922 -0.000124706613 -920.194824786193 -0.000000049271 -920.194825111262 -0.000000325069 -920.194825223767 -0.000000112505 -920.194825232776 -0.000000009009 -920.194825232901 -0.000000000126 -920.194825232979 -0.000000000078 -920.194825232962 0.000000000018 -920.194825233 16 9.157240318429e+02 -4.979076404186e+03 1.727614227771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729749. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 4.52D+02 1.12D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.27D+02 2.09D+00. 114 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 5.89D-01 8.46D-02. 114 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 4.33D-04 1.86D-03. 75 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 5.80D-08 2.08D-05. 11 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 7.03D-12 2.36D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 1.43D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 544 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.239 -2.194 224.078 16.183 -1.424 98.483 434.124 -12.347 438.239 47.071 -6.287 157.602 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2780.400S 2017-07-20T17:31:16.000+02:00 -18.80898 -18.78642 -18.78579 -18.78527 -9.97048 -9.96585 -9.95892 -9.95874 -9.94689 -9.94578 -9.91573 -9.91317 -9.91278 -9.90422 -9.90225 -9.89944 -9.89890 -9.89406 -9.89360 -9.88921 -0.98835 -0.96183 -0.96012 -0.95961 -0.78102 -0.77214 -0.72173 -0.69080 -0.67865 -0.67806 -0.65026 -0.63386 -0.61937 -0.59034 -0.56404 -0.54694 -0.52605 -0.51818 -0.50388 -0.47372 -0.47209 -0.44707 -0.43204 -0.43184 -0.43110 -0.41384 -0.40883 -0.40552 -0.39688 -0.38580 -0.38015 -0.37506 -0.36918 -0.35698 -0.35341 -0.34437 -0.33804 -0.32948 -0.32561 -0.32279 -0.31192 -0.30943 -0.29873 -0.29444 -0.29052 -0.28046 -0.27758 -0.26854 -0.24749 -0.21330 -0.18946 -0.18552 -0.18459 -0.03704 -0.03071 -0.01872 -0.01248 0.00922 0.04464 0.05436 0.06672 0.08201 0.08773 0.09367 0.09468 0.10035 0.11076 0.11331 0.12079 0.12529 0.13565 0.14990 0.15406 0.15825 0.16418 0.16861 0.17089 0.17183 0.17287 0.17570 0.17842 0.18413 0.19194 0.20440 0.21859 0.21903 0.22626 0.23385 0.23688 0.24645 0.24939 0.25518 0.25963 0.26793 0.28115 0.28927 0.29891 0.30081 0.30670 0.31162 0.31561 0.32192 0.32787 0.33288 0.33688 0.34694 0.34789 0.35474 0.36188 0.36709 0.37981 0.38360 0.39208 0.39381 0.40089 0.40218 0.40627 0.41399 0.41693 0.42399 0.43951 0.44049 0.44583 0.45109 0.45624 0.46701 0.47080 0.47918 0.49024 0.51140 0.51416 0.52875 0.55128 0.55721 0.57133 0.58157 0.60011 0.61756 0.61957 0.63013 0.65231 0.65987 0.66312 0.68079 0.69755 0.70538 0.73316 0.73837 0.75922 0.76420 0.78080 0.79215 0.80367 0.80724 0.81651 0.82159 0.85997 0.86209 0.87550 0.88766 0.92114 0.93133 0.93598 0.93821 0.96758 0.97732 0.99683 1.01805 1.02241 1.04650 1.05284 1.05965 1.06117 1.08242 1.09122 1.09362 1.10264 1.10495 1.12573 1.14149 1.14316 1.17142 1.21162 1.21893 1.27132 1.27352 1.31028 1.32706 1.36454 1.39139 1.44075 1.50475 1.69885 1.74751 1.76286 1.83099 22.26311 22.34299 22.51473 22.51895 22.52875 22.55113 22.56399 22.57740 22.62504 22.68198 22.68247 22.69765 22.71217 22.71451 22.77994 22.80422 41.50041 41.52913 41.55244 41.58041 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 O O O O 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 -0.271614 -0.271754 -0.440040 -0.488847 -0.588418 -0.589177 0.592048 0.578078 -0.584184 -0.592121 -0.514030 -0.429686 0.369255 0.368053 -0.514701 0.180224 -0.334823 0.126795 -0.536141 -0.536230 0.223034 0.218858 0.225028 0.222737 0.245489 0.244216 0.254851 0.232270 0.273155 0.217726 0.383208 0.219596 0.217767 0.244121 0.244103 0.219171 0.220143 0.371843 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 O O O O C C C C C C C C C C C C C C C C -0.271614 -0.271754 -0.056832 -0.117004 -0.146526 -0.141412 0.592048 0.578078 -0.338696 -0.347906 -0.259179 -0.197416 0.369255 0.368053 -0.241546 0.180224 -0.117097 0.126795 0.145343 0.147187 0.00000 -1.36553922e+00 -1.11924866e+00 -1.82021440e-01 2.59239122e+02 -2.19422810e+00 2.24078246e+02 1.61831375e+01 -1.42447795e+00 9.84825535e+01 -1.5602 -0.0008 -0.0004 0.0008 5.9834 9.9085 15.1669 23.3721 41.3140 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5798 23.2757 41.1632 43.5812 71.1409 87.8425 106.2880 153.6500 188.1265 190.5923 208.9576 209.5325 230.1434 254.5213 259.4714 272.5685 275.7042 277.0831 292.3271 351.1566 364.6832 371.5368 434.5689 444.1806 472.6012 489.1672 499.9355 536.6680 559.9192 568.1962 574.4683 606.8596 615.7215 642.6634 691.6576 712.8246 745.5818 764.4074 786.1988 793.6006 837.5201 840.8422 863.7274 867.6619 879.2171 909.3387 934.5404 951.2747 976.1592 997.5080 1000.6737 1016.5592 1044.6066 1071.7516 1111.7743 1112.7043 1128.7498 1133.6536 1146.7301 1152.1776 1158.8902 1161.3749 1169.7884 1180.5118 1239.6801 1262.3807 1263.2314 1275.2524 1277.9438 1305.5584 1316.7820 1323.9213 1396.8492 1405.4095 1424.1153 1442.7140 1457.6655 1461.2019 1464.8409 1466.3007 1467.2052 1473.1300 1473.4834 1482.0856 1487.9589 1503.2523 1595.0488 1609.8701 1619.2277 1631.2686 2955.9514 2957.7110 2986.3845 2995.1535 3033.8338 3042.3829 3044.2285 3061.1412 3115.0498 3121.2050 3122.4758 3142.0757 3148.0191 3149.9628 3152.0602 3184.7017 3526.5457 3623.9829 5.0451 4.8962 3.9503 4.8664 3.0078 5.7110 3.5823 5.0072 3.2907 1.7188 2.2212 2.1469 3.2521 2.1292 1.2202 2.6306 1.9471 4.0133 3.0348 4.4159 3.0553 5.2776 3.5308 3.6191 6.1581 1.1083 5.2417 4.7908 4.9757 5.4143 3.5010 4.7241 4.0932 4.8755 2.0805 3.7637 3.7554 3.4935 1.3068 1.4681 1.6171 1.4827 1.7724 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