Gaussian 09 GINC-KIMIK2065 CBGUSER 000234427 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 312.1889999999998 0 1 AuxInfo=1/0/N:23,24,19,20,21,22,11,12,17,18,7,8,15,16,9,10,13,14,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s7;s8;s3s9;s4s10;s5s13;s6s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s11;s12;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11348.inp" -scrdir="/scratch/" chk=000234427.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234427 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 16 16 16 16 16 16 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 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 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 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 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 R46 R47 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 11 11 12 12 13 14 15 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 9 19 10 20 13 21 14 22 15 23 16 24 8 9 11 10 12 13 14 17 25 18 26 15 16 17 18 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.37 1.4485 1.3674 1.4523 1.3834 1.4534 1.3877 1.4541 1.3767 1.4492 1.3756 1.4502 1.4732 1.4112 1.4049 1.4251 1.3942 1.4197 1.4075 1.3933 1.0923 1.4004 1.0928 1.4118 1.4214 1.4027 1.3962 1.0838 1.0843 1.0974 1.0947 1.0934 1.096 1.0964 1.0928 1.0949 1.0959 1.0916 1.0947 1.0973 1.091 1.0939 1.0934 1.0975 1.0976 1.0941 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 9 10 13 14 15 16 8 8 9 7 7 10 1 1 7 2 2 8 7 7 17 8 8 18 3 3 9 4 4 10 5 5 13 6 6 14 11 11 15 12 12 16 1 1 1 29 29 30 2 2 2 32 32 33 3 3 3 35 35 36 4 4 4 38 38 39 5 5 5 41 41 42 6 6 6 44 44 45 1 2 3 4 5 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 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 20 21 22 23 24 9 11 11 10 12 12 7 13 13 8 14 14 17 25 25 18 26 26 9 15 15 10 16 16 13 17 17 14 18 18 15 27 27 16 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 119.0822 118.8418 114.1788 114.4691 117.5179 117.6247 124.3632 117.2039 118.413 121.1575 119.8103 118.9714 128.6026 111.1456 120.201 112.902 126.7818 120.3134 122.2657 118.6082 119.1258 121.6381 119.0871 119.2748 116.5535 123.6613 119.5537 118.8174 122.0436 118.8997 114.362 125.2623 120.3611 113.9189 125.1337 120.9349 119.1328 119.7288 121.1366 119.2308 119.3523 121.4112 101.2654 110.7979 109.8483 111.2712 111.142 112.0243 101.4566 110.4362 109.7758 111.9088 112.1131 110.7891 101.7254 109.8699 110.1796 111.4463 111.4776 111.7079 101.888 109.6973 110.5136 111.0614 111.8911 111.3995 110.3094 110.395 101.5901 111.9656 110.9058 111.2193 101.5903 110.3012 110.3643 110.8959 111.2548 111.9768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 9 9 9 20 20 10 10 10 21 21 13 13 13 22 22 14 14 14 23 23 15 15 15 24 24 16 16 16 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 1 1 7 7 2 2 8 8 7 7 25 25 8 8 26 26 3 3 9 9 4 4 10 10 5 5 13 13 6 6 14 14 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 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 15 15 15 15 16 16 16 16 9 9 19 19 19 10 10 20 20 20 13 13 21 21 21 14 14 22 22 22 15 15 23 23 23 16 16 24 24 24 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 13 29 30 31 8 14 32 33 34 9 15 35 36 37 10 16 38 39 40 13 17 41 42 43 14 18 44 45 46 10 12 10 12 1 13 1 13 17 25 17 25 2 14 2 14 18 26 18 26 3 15 3 15 4 16 4 16 15 27 15 27 16 28 16 28 5 17 5 17 6 18 6 18 11 27 11 27 12 28 12 28 20.6171 -162.0096 166.564 48.442 -75.8618 -175.2451 5.3739 172.6623 53.8591 -68.5852 122.4347 -63.1315 -177.9721 63.8591 -59.6337 124.2532 -61.4309 -176.356 65.9058 -57.3058 179.6251 1.0173 61.5328 -62.739 179.1984 -178.866 2.4149 178.4864 60.8356 -63.4234 -95.2011 87.662 86.454 -90.6828 1.9997 -175.1655 -179.674 3.1608 176.7309 -3.0607 -1.7157 178.4926 4.0845 -176.4898 -178.7551 0.6706 177.0264 -2.907 -0.173 179.8936 -5.3621 179.9631 172.2629 -2.4119 -6.3801 179.1227 174.2804 -0.2167 -0.5204 179.9528 179.2702 -0.2565 -0.777 -179.9279 179.1562 0.0054 7.1782 -174.1392 -178.5461 0.1365 6.1595 -175.0618 -179.5291 -0.7504 179.8459 -0.6342 1.3158 -179.1643 179.8776 -0.9896 1.2428 -179.6245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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= 17766 NPrTT= 90670 LenC2= 15016 LenP2D= 46638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.84D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00263 0.00446 0.00775 0.00933 0.01027 0.01039 0.01064 0.01322 0.01469 0.01760 0.01835 0.01863 0.01900 0.01934 0.01970 0.01977 0.02006 0.02016 0.02046 0.02086 0.02107 0.02113 0.02119 0.02124 0.02154 0.02420 0.02525 0.02624 0.02941 0.03566 0.09910 0.09922 0.09991 0.10059 0.10132 0.10281 0.10587 0.10598 0.10603 0.10641 0.10672 0.10975 0.15460 0.15812 0.15874 0.15923 0.15990 0.15993 0.15999 0.16000 0.16000 0.16001 0.16003 0.16005 0.16008 0.16016 0.16027 0.16038 0.16068 0.16095 0.16341 0.16573 0.16984 0.17124 0.22298 0.22480 0.22916 0.23898 0.24283 0.24508 0.24710 0.24895 0.24972 0.25011 0.25123 0.25247 0.25379 0.26021 0.26596 0.27636 0.31008 0.32117 0.33855 0.33945 0.33956 0.33991 0.34090 0.34168 0.34179 0.34242 0.34287 0.34293 0.34332 0.34352 0.34386 0.34402 0.34425 0.34452 0.34508 0.34583 0.34667 0.34789 0.35359 0.35511 0.35621 0.36473 0.37462 0.37858 0.38281 0.38354 0.38729 0.39107 0.39915 0.40442 0.40926 0.42453 0.43684 0.44498 0.45074 0.45325 0.45648 0.46069 0.46279 0.48265 0.49198 0.49510 0.49931 0.50938 0.53929 0.64954 0.75316 RFO step: Lambda=-3.54763038D-08. 1 2 3 0.00162223 0.00000157 0.00000000 0.00000104 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 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.65879 2.79235 2.65985 2.79330 2.65303 2.78968 2.66468 2.79568 2.65855 2.76658 2.65822 2.76938 2.82502 2.69976 2.67295 2.69615 2.67452 2.69126 2.68953 2.66158 2.06910 2.66395 2.06829 2.69446 2.69523 2.67291 2.67326 2.06625 2.06641 2.08378 2.08909 2.08616 2.08029 2.09389 2.08248 2.08033 2.08665 2.09313 2.08043 2.08419 2.09138 2.09225 2.09331 2.07890 2.07865 2.09157 2.09258 2.04971 2.05042 2.02451 2.02326 2.04610 2.04525 2.12714 2.09525 2.05654 2.13270 2.08964 2.06043 2.15221 2.01972 2.11109 2.05234 2.11651 2.10936 2.13236 2.06922 2.08102 2.12796 2.06768 2.08748 2.06986 2.12803 2.08366 2.06426 2.13091 2.08730 2.01788 2.17030 2.09499 2.02115 2.17123 2.09077 2.08615 2.08582 2.11081 2.08958 2.08437 2.10911 1.83896 1.94108 1.93230 1.92344 1.91944 1.90788 1.83117 1.92415 1.93391 1.91460 1.93761 1.92072 1.83371 1.93693 1.92698 1.92471 1.91577 1.92394 1.83484 1.92878 1.92516 1.92703 1.91881 1.92733 1.94047 1.94679 1.83399 1.91207 1.91470 1.91438 1.83372 1.93933 1.94522 1.91571 1.91543 1.91301 0.86155 -2.29938 2.49816 0.41426 -1.71053 -2.20134 1.04642 3.13469 1.07453 -1.05609 2.04499 -1.15832 -3.11840 1.08468 -1.05402 2.09577 -1.08648 -3.08544 1.11845 -1.01775 -3.08828 0.05875 1.03878 -1.10110 3.10897 -3.09467 0.05570 3.10358 1.03294 -1.10622 -2.20827 0.96448 1.03450 -2.07593 0.13628 -2.98500 -3.10434 0.05756 3.00747 -0.09695 -0.03697 -3.14140 0.14352 -3.10379 -3.02873 0.00714 3.08557 -0.04372 -0.02615 3.12774 -0.07295 3.12876 3.04980 -0.03168 -0.12029 3.06092 3.13094 0.02896 -0.00988 -3.12124 3.09431 -0.01705 0.00842 -3.11680 3.13758 0.01236 0.05086 -3.09592 3.13026 -0.01652 0.00266 3.13591 3.10307 -0.04687 -3.11017 0.00075 0.03708 -3.13519 -3.12211 0.00287 0.02859 -3.12962 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 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 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 -0.00001 -0.00001 -0.00001 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0.00021 0.00005 0.00038 0.00021 -0.00006 -0.00006 -0.00017 -0.00017 -0.00015 -0.00015 0.00004 0.00003 0.00011 0.00006 0.00011 0.00006 -0.00005 0.00002 -0.00002 0.00001 -0.00007 0.00000 -0.00011 0.00000 0.00001 -0.00004 0.00007 -0.00002 0.00005 0.00002 0.00004 0.00000 -0.00002 0.00009 0.00002 -0.00003 0.00001 0.00003 0.00000 -0.00009 0.00006 0.00005 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00020 0.00012 -0.00006 0.00027 0.00002 0.00002 0.00003 -0.00005 -0.00001 0.00000 -0.00004 0.00004 0.00027 -0.00022 -0.00004 -0.00013 0.00006 0.00005 0.00003 -0.00007 0.00004 -0.00007 0.00006 0.00001 0.00006 -0.00005 0.00001 -0.00012 0.00023 -0.00011 -0.00003 0.00000 0.00003 0.00002 -0.00008 0.00006 -0.00004 0.00007 -0.00003 0.00002 0.00002 -0.00004 -0.00009 0.00001 0.00002 0.00004 -0.00001 0.00003 0.00012 -0.00008 0.00000 -0.00004 -0.00004 0.00003 0.00002 -0.00008 0.00005 0.00004 0.00001 -0.00004 -0.00005 0.00003 -0.00005 0.00003 0.00002 0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00250 -0.00246 -0.00041 -0.00041 -0.00046 -0.00017 0.00007 0.00019 0.00021 0.00022 -0.00051 -0.00025 0.00120 0.00118 0.00125 0.00136 0.00131 -0.00072 -0.00075 -0.00075 -0.00019 -0.00005 -0.00007 -0.00008 -0.00007 -0.00015 -0.00021 0.00016 0.00019 0.00016 0.00079 0.00082 0.00113 0.00116 0.00090 0.00085 0.00056 0.00052 -0.00053 -0.00045 -0.00020 -0.00013 0.00039 0.00015 0.00036 0.00012 -0.00022 -0.00004 -0.00019 -0.00002 -0.00030 -0.00056 -0.00026 -0.00051 -0.00021 -0.00017 0.00005 0.00009 -0.00011 -0.00007 -0.00019 -0.00015 0.00005 0.00014 -0.00012 -0.00003 0.00004 -0.00008 0.00031 0.00018 -0.00024 -0.00019 -0.00029 -0.00023 -0.00001 -0.00005 0.00013 0.00009 0.00023 0.00014 0.00017 0.00008 2.65873 2.79236 2.65983 2.79332 2.65297 2.78967 2.66458 2.79568 2.65856 2.76655 2.65829 2.76936 2.82507 2.69978 2.67299 2.69614 2.67450 2.69135 2.68956 2.66155 2.06911 2.66398 2.06829 2.69437 2.69529 2.67296 2.67323 2.06625 2.06642 2.08379 2.08909 2.08614 2.08030 2.09388 2.08247 2.08033 2.08668 2.09313 2.08042 2.08417 2.09138 2.09225 2.09332 2.07890 2.07865 2.09158 2.09258 2.04991 2.05055 2.02446 2.02353 2.04611 2.04526 2.12717 2.09520 2.05652 2.13270 2.08960 2.06047 2.15247 2.01950 2.11105 2.05221 2.11656 2.10941 2.13239 2.06915 2.08106 2.12789 2.06774 2.08749 2.06992 2.12798 2.08367 2.06415 2.13114 2.08719 2.01785 2.17030 2.09503 2.02117 2.17116 2.09083 2.08611 2.08589 2.11078 2.08960 2.08439 2.10907 1.83887 1.94109 1.93232 1.92348 1.91943 1.90791 1.83130 1.92407 1.93391 1.91456 1.93757 1.92076 1.83373 1.93685 1.92703 1.92475 1.91578 1.92390 1.83479 1.92880 1.92512 1.92706 1.91883 1.92735 1.94047 1.94682 1.83401 1.91206 1.91469 1.91435 1.83372 1.93935 1.94524 1.91568 1.91542 1.91301 0.85905 -2.30184 2.49775 0.41384 -1.71099 -2.20151 1.04650 3.13488 1.07474 -1.05587 2.04448 -1.15857 -3.11720 1.08585 -1.05277 2.09713 -1.08517 -3.08617 1.11770 -1.01850 -3.08847 0.05869 1.03871 -1.10118 3.10890 -3.09481 0.05549 3.10375 1.03313 -1.10606 -2.20748 0.96529 1.03564 -2.07478 0.13718 -2.98415 -3.10378 0.05808 3.00695 -0.09741 -0.03717 -3.14152 0.14390 -3.10365 -3.02838 0.00726 3.08535 -0.04377 -0.02634 3.12773 -0.07325 3.12820 3.04954 -0.03219 -0.12049 3.06075 3.13099 0.02905 -0.00999 -3.12131 3.09411 -0.01720 0.00847 -3.11666 3.13745 0.01232 0.05090 -3.09600 3.13057 -0.01633 0.00241 3.13572 3.10278 -0.04710 -3.11018 0.00069 0.03721 -3.13510 -3.12188 0.00301 0.02875 -3.12954 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.005899 0.001622 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.079679e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 11 11 12 12 13 14 15 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 9 19 10 20 13 21 14 22 15 23 16 24 8 9 11 10 12 13 14 17 25 18 26 15 16 17 18 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.407 1.4776 1.4075 1.4782 1.4039 1.4762 1.4101 1.4794 1.4068 1.464 1.4067 1.4655 1.4949 1.4287 1.4145 1.4267 1.4153 1.4242 1.4232 1.4084 1.0949 1.4097 1.0945 1.4258 1.4263 1.4144 1.4146 1.0934 1.0935 1.1027 1.1055 1.1039 1.1008 1.108 1.102 1.1009 1.1042 1.1076 1.1009 1.1029 1.1067 1.1072 1.1077 1.1001 1.1 1.1068 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 9 10 13 14 15 16 8 8 9 7 7 10 1 1 7 2 2 8 7 7 17 8 8 18 3 3 9 4 4 10 5 5 13 6 6 14 11 11 15 12 12 16 1 1 1 29 29 30 2 2 2 32 32 33 3 3 3 35 35 36 4 4 4 38 38 39 5 5 5 41 41 42 6 6 6 44 44 45 1 2 3 4 5 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 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 20 21 22 23 24 9 11 11 10 12 12 7 13 13 8 14 14 17 25 25 18 26 26 9 15 15 10 16 16 13 17 17 14 18 18 15 27 27 16 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 117.4396 117.4807 115.9959 115.9243 117.2326 117.1841 121.8762 120.0491 117.8308 122.195 119.7277 118.0541 123.3123 115.7216 120.9566 117.5904 121.2669 120.8576 122.1751 118.5576 119.2336 121.9229 118.4696 119.6038 118.5943 121.9273 119.3851 118.2736 122.092 119.5937 115.6159 124.3492 120.0342 115.8034 124.4024 119.7923 119.5278 119.5089 120.9403 119.7241 119.4258 120.8433 105.3645 111.2159 110.7125 110.2049 109.9759 109.3136 104.9186 110.2456 110.8051 109.6985 111.0169 110.0493 105.0639 110.9777 110.4077 110.2777 109.7654 110.2339 105.1284 110.5108 110.3038 110.4108 109.9397 110.4281 111.1805 111.5431 105.0801 109.5534 109.7045 109.686 105.0642 111.1155 111.4531 109.762 109.7463 109.6074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 9 9 9 20 20 10 10 10 21 21 13 13 13 22 22 14 14 14 23 23 15 15 15 24 24 16 16 16 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 1 1 7 7 2 2 8 8 7 7 25 25 8 8 26 26 3 3 9 9 4 4 10 10 5 5 13 13 6 6 14 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 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 15 15 15 15 16 16 16 9 9 19 19 19 10 10 20 20 20 13 13 21 21 21 14 14 22 22 22 15 15 23 23 23 16 16 24 24 24 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 13 29 30 31 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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3.284685 2.759114 3.052390 3.322031 4.675082 2.734250 4.357013 3.800129 5.490187 3.813937 5.616542 3.311601 1.103947 5.481614 5.651821 5.120737 7.938030 5.565169 5.226000 3.001059 6.658775 3.901507 1.807307 1.802251 0.000000 6.358386 2.057821 7.532095 3.797792 7.164195 6.345151 4.480638 4.354439 5.568549 3.340750 4.149281 5.660270 6.277663 4.070687 6.041083 5.462390 5.025031 6.129942 5.950709 1.100844 7.907394 4.780493 7.437118 7.743489 3.615939 6.505005 5.209987 7.216214 6.847533 5.045087 6.009107 0.000000 6.156743 2.132186 7.360512 3.520060 6.856007 5.588575 3.886255 3.618809 5.230615 2.776576 3.370111 4.768116 5.993883 3.474206 5.654761 4.662161 4.429812 5.208158 6.032530 1.108038 8.027782 4.875855 7.050257 6.862872 2.489579 5.583859 4.553528 6.235457 7.071558 5.367967 5.933184 1.806075 0.000000 6.638460 2.134594 8.296335 2.237614 8.236876 4.845695 4.793287 4.098132 6.036388 2.774840 4.730947 5.114777 7.026565 2.867170 6.968620 4.220386 5.911080 5.179019 6.110523 1.102001 8.908595 3.369488 8.601307 6.267984 4.042219 6.116485 6.197506 6.209490 7.064059 5.393155 5.835257 1.815606 1.810906 0.000000 4.254863 7.800705 2.058128 10.138095 3.825409 10.730496 5.648843 6.841274 4.310140 7.864939 6.087902 7.260491 3.325348 9.080005 4.096757 9.394736 5.459407 8.555478 5.161609 8.973549 1.100864 10.743689 5.147049 11.322352 7.174924 6.736684 6.215322 9.032618 4.946358 5.359093 6.162867 8.952564 9.065814 9.899200 0.000000 4.545747 7.127463 2.136746 9.721909 2.357080 10.654382 5.099712 6.491893 4.035437 7.408474 5.135335 7.179177 2.761217 8.753330 2.915568 9.265350 4.228552 8.552625 5.487810 8.092335 1.104209 10.500113 3.540493 11.396799 6.163425 6.784783 4.792273 9.175802 5.584896 5.394655 6.492223 7.961784 8.074995 9.109201 1.809350 0.000000 3.563902 6.349714 2.132243 8.792157 3.647871 9.738046 4.660722 5.828910 3.478766 6.624545 5.103168 6.520311 2.741371 7.877874 3.515696 8.404162 4.645290 7.789121 4.142674 7.496663 1.107639 9.365681 4.953363 10.516341 6.133940 6.255613 5.446794 8.440130 4.049990 4.018725 5.226410 7.372506 7.711439 8.416587 1.806506 1.814425 0.000000 7.798853 4.385133 10.102511 2.061747 10.810766 3.829377 6.827781 5.639144 7.793348 4.318329 7.353440 6.075164 9.068396 3.332979 9.455868 4.093695 8.669009 5.447125 6.778912 4.321196 10.745514 1.100916 11.463922 5.147461 6.900836 7.154076 9.201877 6.199686 7.466625 6.285676 6.129499 4.844046 5.115109 3.404989 11.567014 11.228749 10.107896 0.000000 7.161499 4.681687 9.680987 2.132713 10.701625 2.311380 6.495577 5.109170 7.360442 4.067340 7.259790 5.129616 8.740701 2.773469 9.305418 2.895996 8.638633 4.208630 6.181859 5.015557 10.495201 1.102906 11.486383 3.485382 6.921769 6.148679 9.299881 4.759849 6.842542 5.980152 5.314531 5.773633 5.651601 4.272619 11.220175 11.096420 9.952762 1.809785 0.000000 6.307962 3.712684 8.721002 2.133009 9.774534 3.564677 5.786027 4.631240 6.516285 3.507999 6.580547 5.031312 7.829378 2.729961 8.425883 3.442432 7.863536 4.554401 5.153217 4.257997 9.336084 1.106710 10.607632 4.846238 6.386407 6.040376 8.564178 5.335542 5.745938 4.726329 4.502963 4.773215 5.143385 3.712318 10.079192 9.927544 8.666703 1.807717 1.814735 0.000000 6.364484 7.174312 4.716685 9.623249 2.130832 10.544689 5.161538 6.519928 5.103144 7.381335 4.184785 7.216697 4.074789 8.693227 2.758537 9.197793 2.858828 8.535497 7.523217 7.524722 5.124136 10.862130 1.107169 11.260132 4.698713 6.875873 2.379407 9.157868 8.189647 7.351420 8.129370 7.559564 6.913939 8.564786 5.884377 4.424623 5.761083 11.484041 11.439312 10.721033 0.000000 6.430714 6.748008 4.795888 9.430583 2.135747 10.771948 5.234131 6.648845 5.166856 7.279741 4.228736 7.617293 4.127888 8.669795 2.789737 9.411782 2.869068 8.942769 7.354864 7.034724 4.767288 10.589408 1.107734 11.671160 4.745573 7.460458 2.344677 9.713176 7.965637 6.952929 8.088776 6.815909 6.586478 8.127288 5.657156 3.918415 5.142083 11.111945 11.305623 10.350017 1.809376 0.000000 6.837052 8.125465 4.648255 10.758443 2.047341 11.796712 6.136064 7.602750 5.737460 8.466966 5.353127 8.350833 4.443305 9.846806 3.328722 10.410161 3.952313 9.731536 7.972610 8.586345 4.555685 11.886953 1.100105 12.546772 6.030726 7.966094 3.661536 10.366761 8.443804 7.776667 8.758072 8.456838 8.135707 9.670866 5.168836 3.603270 5.251896 12.507339 12.519579 11.602358 1.804827 1.805085 0.000000 8.122365 6.913848 10.632386 4.661962 11.773793 2.048301 7.611887 6.136599 8.413297 5.739703 8.420679 5.355605 9.785617 4.447004 10.398868 3.328891 9.784591 3.952705 7.571092 7.318866 11.779207 4.519120 12.564184 1.099973 8.092353 6.037510 10.454495 3.660265 8.231831 7.830628 6.504928 8.327636 7.502092 6.731543 12.370710 12.437610 11.518135 5.176975 3.543882 5.154738 12.266373 12.644124 13.574472 0.000000 7.178854 6.416945 9.495500 4.742098 10.512226 2.131048 6.538945 5.158571 7.343895 5.096743 7.284251 4.183708 8.634871 4.075970 9.181205 2.755431 8.580850 2.852781 6.937393 6.896322 10.753114 5.096634 11.260506 1.106810 6.991294 4.709244 9.231232 2.370427 7.698177 7.292780 5.932403 7.968459 6.865045 6.531186 11.340858 11.359351 10.638654 5.904337 4.373205 5.668120 10.873181 11.435915 12.249075 1.805062 0.000000 6.717183 6.469279 9.262611 4.793193 10.694348 2.135635 6.640685 5.235002 7.203045 5.173495 7.653930 4.231111 8.570068 4.128006 9.354056 2.790725 8.950467 2.873631 6.213648 7.213820 10.426586 4.704489 11.626288 1.107345 7.551665 4.746577 9.747428 2.349705 6.782175 6.662680 5.123393 8.197556 7.431428 6.854485 10.922178 11.167042 10.202187 5.625415 3.861965 5.000030 11.392422 11.808879 12.578690 1.805327 1.809367 0.000000 0.4678273 0.1208359 0.1106397 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= 270 270 270 270 271 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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= 17766 NPrTT= 90670 LenC2= 14929 LenP2D= 46067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.92D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 270 270 270 270 270 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1148.55891141609 -1148.64307834884 -0.084166932741 -1148.81135128452 -0.168272935686 -1148.84141472214 -0.030063437619 -1148.86817333336 -0.026758611222 -1148.87200385974 -0.003830526376 -1148.87212174828 -0.000117888543 -1148.87215924319 -0.000037494910 -1148.87206244990 0.000096793294 -1148.87206689333 -0.000004443435 -1148.87206521417 0.000001679163 -1148.87206738815 -0.000002173983 -1148.87206743794 -0.000000049784 -1148.87206743935 -0.000000001417 -1148.87206743949 -0.000000000140 -1148.87206743962 -0.000000000124 -1148.87206744 16 1.144852046585e+03 -7.002478444348e+03 2.551179767842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264018 IEndB= 264018 NGot= 402653184 MDV= 402486747 LenX= 402486747 LenY= 402405650 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. 1.31672709e+00 -6.35748992e-01 4.77879701e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 8 8 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 0.003488152 0.008275210 -0.005457353 -0.006687382 -0.003634220 -0.004946512 -0.000877533 0.004036344 0.004573757 0.006528354 -0.003761960 0.004812183 -0.012968356 0.003620855 0.000104010 0.012051063 -0.004261538 0.000516907 -0.001180936 -0.003588707 -0.002507448 0.008906253 0.001468816 0.000351832 -0.016433724 -0.003623282 0.008743261 -0.004957745 0.013426343 0.017106650 0.003822030 -0.003819667 0.003600244 -0.003247123 0.004517605 0.006068817 0.011529800 -0.002685879 0.010593588 -0.010766008 0.002278996 0.008642697 0.008251068 0.004247647 -0.007815039 -0.008340713 -0.003282079 -0.007890372 -0.004564127 -0.004116279 0.002837651 0.003028916 0.005200859 0.004673902 -0.003330374 0.010492621 -0.006687413 -0.011410463 -0.009696837 -0.003152373 -0.007910165 0.011774828 -0.000250479 0.010634073 -0.011877971 0.000034092 -0.008100055 0.009080421 -0.006820403 0.008126067 -0.008511935 -0.006561476 0.002121988 -0.000484848 0.000784896 -0.001661316 0.000306165 0.000453350 -0.002915393 -0.004526512 0.004183740 0.003378367 0.003849717 0.003817929 0.007356040 0.000992298 -0.004301333 0.003763577 -0.004064113 -0.002673130 0.008139513 0.001149075 -0.000061365 0.001132099 -0.005409529 -0.006217925 0.001070192 -0.003720859 -0.002878759 0.003933636 -0.002350139 -0.007290298 -0.006128223 -0.001000105 -0.007471071 -0.004596829 -0.003195773 -0.002017031 0.002391685 -0.005579104 -0.008113314 0.006056253 0.001052858 -0.007594350 0.002814900 0.002173358 -0.002343139 -0.002567737 0.006647067 -0.008438984 0.000228130 -0.002043175 0.008583777 0.000221944 -0.009275112 0.001120436 -0.004282161 -0.005635660 0.004914457 0.004225238 0.005189610 0.005239732 -0.000431844 0.001458959 0.008164471 0.000158871 0.008905631 0.001567188 0.017106650 0.006120953 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1148.89392463441 -1148.89398296752 -0.000058333103 -1148.89398171531 0.000001252204 -1148.89398357215 -0.000001856838 -1148.89398362909 -0.000000056933 -1148.89398365784 -0.000000028753 -1148.89398365947 -0.000000001628 -1148.89398365959 -0.000000000127 -1148.89398365961 -0.000000000018 -1148.89398366 9 1.143473402579e+03 -6.926881676158e+03 2.514260919940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264018 IEndB= 264018 NGot= 402653184 MDV= 402486747 LenX= 402486747 LenY= 402405650 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797671 -18.788906 -18.777229 -18.771607 -18.765171 -18.758623 -9.965952 -9.957232 -9.956427 -9.956210 -9.955390 -9.949869 -9.948686 -9.944104 -9.934857 -9.929868 -9.928308 -9.922056 -9.908930 -9.904580 -9.903903 -9.901210 -9.897119 -9.896585 -0.975620 -0.966500 -0.955084 -0.945657 -0.936836 -0.926404 -0.778579 -0.760934 -0.704291 -0.680778 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0.266001 0.269486 0.277880 0.283672 0.289913 0.295974 0.300432 0.302954 0.308624 0.314496 0.315338 0.319465 0.324160 0.325876 0.331062 0.340601 0.346146 0.349298 0.358178 0.364440 0.372125 0.375456 0.384340 0.389246 0.398431 0.401736 0.417419 0.419667 0.426795 0.433887 0.437020 0.438531 0.442818 0.456984 0.460460 0.464946 0.482042 0.483458 0.496523 0.513516 0.516189 0.542315 0.544716 0.550741 0.555209 0.584319 0.596772 0.602303 0.608089 0.618495 0.621760 0.638367 0.648023 0.657864 0.669346 0.690661 0.733231 0.743639 0.760603 0.766466 0.775873 0.787521 0.795316 0.806540 0.813721 0.834899 0.849806 0.857180 0.865715 0.880097 0.883884 0.895786 0.901261 0.915348 0.921852 0.932227 0.934610 0.954974 0.958849 0.980882 0.983839 0.996769 1.010891 1.025183 1.042781 1.044824 1.045952 1.056785 1.065217 1.077279 1.080847 1.085670 1.091734 1.101799 1.119398 1.124815 1.131992 1.134153 1.140091 1.160620 1.160865 1.162291 1.172889 1.185893 1.192379 1.198673 1.206688 1.216650 1.243734 1.260179 1.272868 1.288016 1.317832 1.332801 1.454426 1.466116 1.747778 1.753827 1.760351 1.775851 1.816833 1.827779 22.265431 22.444121 22.509950 22.516930 22.529291 22.534089 22.540004 22.546902 22.583696 22.591125 22.603353 22.633398 22.677853 22.711822 22.723157 22.730460 22.805522 22.813536 41.551040 41.560074 41.565704 41.577719 41.582569 41.594819 29.116465 29.116472 29.117448 29.117198 29.116984 29.117310 15.955529 15.955194 15.955546 15.954820 15.958284 15.955235 15.958305 15.954720 15.958601 15.958334 15.958485 15.958624 15.953028 15.954100 15.953301 15.953994 15.954108 15.954037 2.482410 2.492859 2.496855 2.491604 2.629375 2.615895 1.600145 1.608387 1.715270 1.708054 1.698854 1.718871 1.612419 1.640732 1.660576 1.699283 1.648958 1.635179 1.696457 1.606652 1.621564 1.675259 1.544070 1.589061 1.568154 1.601524 1.441703 1.685739 1.571973 1.575474 1.250137 1.166697 1.386326 1.311703 1.248318 1.284551 1.335352 1.311323 1.251202 1.224270 1.285552 1.214736 1.288183 1.290963 1.330660 1.427417 1.250537 1.259113 1.527272 1.951268 1.751493 1.758721 2.044361 2.056117 1.713937 1.895048 1.852233 2.027902 2.113039 2.003573 2.307196 1.749433 1.926423 1.896211 1.805951 1.675780 1.651992 1.622265 1.776294 2.031565 2.012267 1.885652 1.890657 1.962662 1.953249 1.239030 1.582459 1.189464 1.560263 1.562705 1.450933 1.509708 1.406242 1.506628 1.449129 1.692643 1.347392 1.533811 1.449125 1.175922 1.127334 1.171663 1.636883 1.177476 1.440718 1.407247 1.424588 1.613554 1.523720 1.304854 1.302230 1.377924 1.583585 1.488415 1.208054 2.083299 1.370848 1.489832 1.389107 2.178828 1.877305 1.487302 1.341528 1.516251 1.417126 1.358430 1.611621 1.783138 1.547843 1.683292 1.741567 1.836083 1.836874 2.078607 1.798806 2.038009 2.116102 1.989846 2.113778 2.003446 1.624281 1.511811 1.544685 2.210019 1.632258 1.651929 2.059203 1.990356 2.181265 2.024842 1.954793 2.109806 2.030296 2.395944 1.920314 1.966840 1.947345 2.055946 1.728323 1.840258 1.979210 1.764449 1.668818 2.148741 2.098254 2.058178 2.144461 1.939852 2.093677 2.689969 2.079304 2.885219 1.958404 2.495280 2.603712 1.977542 2.676314 2.141776 2.056509 2.329219 2.571467 2.464961 2.564917 2.557351 2.562099 2.580230 2.661972 2.640499 2.666956 2.688593 2.762246 2.751069 2.687166 2.862695 2.730267 2.793283 2.803318 2.907418 2.916131 2.791156 2.804187 2.833982 2.779427 2.735390 2.833375 2.829290 2.795707 2.615855 2.568540 2.684891 2.698324 2.819222 2.625833 2.679354 2.645892 2.660042 2.719966 2.700046 2.750855 2.736949 2.769846 2.683162 2.878325 2.811446 2.825565 2.798258 2.817232 2.714658 2.782116 2.832656 2.933424 2.922846 3.074475 3.070602 2.940496 3.038329 2.941178 2.844729 2.967150 2.910206 5.392454 5.416965 5.381936 5.448074 5.443996 5.445608 57.407701 57.405365 57.390912 57.390580 57.392163 57.391911 57.391057 57.392033 57.408483 57.408392 57.410526 57.407610 57.405213 57.396049 57.396921 57.398861 57.385555 57.384600 105.842072 105.842053 105.841481 105.841915 105.840298 105.839813 1.143473402579D+03 PT15962.200S 2017-12-15T11:21:20.000+01:00 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 45 46 O O O O O O 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 -0.222866 -0.250760 -0.254388 -0.297613 -0.276715 -0.284541 0.278915 0.144162 0.021892 0.108814 -0.363591 -0.368011 0.042002 0.037802 0.248574 0.266763 -0.401872 -0.390074 -0.551366 -0.512849 -0.531645 -0.536714 -0.537728 -0.535786 0.238175 0.256217 0.239808 0.245203 0.228650 0.247155 0.243714 0.223424 0.250626 0.217060 0.223791 0.252949 0.210409 0.226806 0.272235 0.205650 0.226601 0.221959 0.239876 0.241103 0.231262 0.224926 0.00000 -18.75862 -9.96595 -9.95723 -9.95643 -9.95621 -9.95539 -9.94987 -9.94869 -9.94410 -9.93486 -9.92987 -9.92831 -9.92206 -9.90893 -9.90458 -9.90390 -9.90121 -9.89712 -9.89659 -0.97562 -0.96650 -0.95508 -0.94566 -0.93684 -0.92640 -0.77858 -0.76093 -0.70429 -0.68078 -0.67454 -0.67301 -0.64930 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22.81354 41.55104 41.56007 41.56570 41.57772 41.58257 41.59482 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 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6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 45 H 1S 2S 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S|46 H 1S|2S 1.13231 0.85941 0.94101 0.90966 1.19365 1.10629 1.13067 0.33198 0.33535 0.32636 1.13231 0.85943 0.94065 0.90824 1.28675 0.95829 1.18597 0.43683 0.16337 0.40811 1.13233 0.85941 0.94319 0.90927 1.16071 1.12487 1.14217 0.29803 0.35719 0.33739 1.13231 0.85944 0.93863 0.91493 1.15691 1.13011 1.14395 0.31003 0.39107 0.32730 1.13232 0.85937 0.94353 0.90521 1.01806 1.14212 1.27020 0.23769 0.31824 0.44423 1.13232 0.85937 0.94309 0.90612 1.02169 1.19370 1.21513 0.24360 0.36555 0.39549 1.17427 0.81385 0.74427 0.43743 0.89185 0.90538 0.82637 -0.12669 -0.16437 0.17902 1.17430 0.81379 0.74462 0.47878 0.89758 0.88034 0.83983 -0.12150 0.03092 0.07437 1.17442 0.81377 0.76247 0.39233 0.91406 0.79229 0.82828 0.01628 0.07818 0.20405 1.17442 0.81379 0.76103 0.39893 0.90968 0.82903 0.79845 0.05622 0.10112 0.09441 1.17437 0.81394 0.75021 0.56221 0.91977 0.90447 0.78954 0.10583 0.13004 0.22013 1.17437 0.81394 0.74846 0.56905 0.92112 0.87154 0.82273 0.08534 0.16873 0.18718 1.17433 0.81388 0.75627 0.37682 0.88436 0.80909 0.86656 0.03836 0.02493 0.19636 1.17434 0.81388 0.75514 0.37043 0.87716 0.82384 0.85787 0.01844 0.07763 0.16511 1.17443 0.81387 0.77005 0.34394 0.75479 0.94377 0.84100 -0.02818 -0.02656 0.17514 1.17442 0.81387 0.76948 0.34430 0.75683 0.91315 0.87024 -0.03127 0.04391 0.10546 1.17428 0.81408 0.74164 0.53961 0.91521 0.90197 0.83135 0.05922 0.14394 0.27307 1.17429 0.81409 0.74237 0.54374 0.91559 0.87763 0.85259 0.04209 0.18381 0.22849 1.17438 0.81429 0.74804 0.69532 0.85471 0.97382 0.79684 0.13860 0.20121 0.12368 1.17438 0.81428 0.74833 0.69153 0.98431 0.68337 0.95801 0.20049 0.06508 0.19978 1.17438 0.81431 0.74773 0.68784 0.85292 0.97838 0.79394 0.14423 0.21412 0.11349 1.17438 0.81431 0.74793 0.69002 0.85645 0.94325 0.82447 0.14486 0.19709 0.12627 1.17435 0.81430 0.74831 0.68575 0.91388 0.79694 0.92325 0.20041 0.10915 0.16968 1.17435 0.81430 0.74845 0.68756 0.92056 0.84411 0.86897 0.20294 0.12992 0.14470 0.51690 0.26150 0.51381 0.22333 0.51577 0.24657 0.51509 0.24248 0.51418 0.25549 0.51119 0.25617 0.51316 0.24841 0.51444 0.25836 0.51386 0.28351 0.50732 0.22502 0.51461 0.25700 0.51006 0.24431 0.51321 0.27829 0.51454 0.25856 0.50929 0.23508 0.51259 0.27107 0.51149 0.26358 0.51204 0.26983 0.51327 0.24399 0.51311 0.24333 0.51133 0.26098 0.51186 0.26726 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 45 46 O O O O O O 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 -0.266699 -0.279951 -0.264575 -0.304674 -0.270963 -0.276061 0.318632 0.186965 0.023872 0.062921 -0.370516 -0.362467 0.059027 0.066159 0.237756 0.239599 -0.394376 -0.374696 -0.520885 -0.519560 -0.521336 -0.519028 -0.536031 -0.535876 0.221602 0.262860 0.237655 0.242436 0.230332 0.232642 0.238425 0.227203 0.202627 0.267653 0.228390 0.245629 0.208494 0.226901 0.255630 0.216340 0.224936 0.218134 0.242738 0.243567 0.227685 0.220883 0.00000 7.95157748e-01 -7.31801624e-01 -1.50235863e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0211 -1.8601 -0.3819 2.7732 -111.2813 -135.9489 -132.2510 23.6125 3.0890 -3.5948 15.2125 -9.4552 -5.7572 23.6125 3.0890 -3.5948 11.5811 -74.6445 -126.6640 18.9122 -16.1448 -20.7718 20.1113 0.3665 -44.4981 60.5570 -8269.5207 -2015.8291 -1154.6801 715.1945 107.1830 281.5659 -43.9079 81.5416 -26.8932 -1854.8994 -1584.2615 -482.1777 -29.4373 46.9753 112.1444 0 -1148.8939837 8.589E-9 1.016E-5 11.3100881,-7.0297142,-4.2803738,17.55533,2.2965725,-2.6726673 C01 [X(C18H22O6)] 0.7951577 -0.7318016 -0.1502359 @ -0.000023314 -0.000008859 -0.000005662 0.000004927 0.000013020 0.000030279 -0.000009103 -0.000025868 0.000026253 -0.000038641 0.000007598 -0.000010239 0.000009519 0.000001656 -0.000009963 0.000004958 0.000003853 0.000005032 0.000010221 -0.000011876 -0.000007789 -0.000002256 0.000005164 0.000015151 0.000016449 0.000009930 -0.000008438 0.000008477 -0.000018282 -0.000000983 -0.000014971 0.000002444 -0.000005033 -0.000012346 0.000003140 -0.000005454 -0.000013113 0.000028321 -0.000001237 0.000034003 -0.000015032 0.000001965 -0.000014270 0.000017095 -0.000001803 -0.000018247 0.000015309 0.000009609 0.000012913 -0.000009440 0.000005965 0.000012745 -0.000007139 -0.000005626 0.000021828 -0.000001168 -0.000014333 0.000010146 -0.000005463 -0.000018299 0.000008308 0.000008700 -0.000013930 0.000013135 0.000002241 0.000001428 0.000002659 0.000010126 -0.000004172 -0.000003901 -0.000002741 0.000001520 -0.000002692 0.000002764 0.000001578 0.000002466 0.000003141 -0.000001829 -0.000005463 0.000001970 -0.000000422 0.000000350 0.000002492 -0.000001004 -0.000003006 -0.000002680 -0.000005177 0.000003244 -0.000003478 0.000001991 -0.000005036 0.000004418 -0.000002586 0.000001139 -0.000012643 0.000005754 -0.000004532 0.000001699 0.000005218 -0.000010970 -0.000000523 0.000006892 0.000010372 0.000002050 -0.000008918 -0.000001331 -0.000006172 0.000001433 -0.000003785 -0.000010376 -0.000004569 0.000006142 -0.000003679 0.000011398 0.000001058 -0.000004515 0.000002587 -0.000003950 -0.000008988 0.000004558 0.000000180 0.000004237 -0.000000859 -0.000002943 0.000001801 -0.000000908 -0.000001317 0.000003311 -0.000002059 -0.000000246 -0.000000247 0.000002092 -0.000000157 0.000002140 0.000001578 0.000000353 0.000000549 -0.000000989 312.1889999999998 AuxInfo=1/0/N:23,24,19,20,21,22,11,12,17,18,7,8,15,16,9,10,13,14,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s7;s8;s3s9;s4s10;s5s13;s6s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s11;s12;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000234427 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H22O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.1889999999998 0 1 AuxInfo=1/0/N:23,24,19,20,21,22,11,12,17,18,7,8,15,16,9,10,13,14,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s7;s8;s3s9;s4s10;s5s13;s6s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s11;s12;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12666.inp" -scrdir="/scratch/" chk=000234427-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 000234427 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 16 16 16 16 16 16 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 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 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 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 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| 0.000098 0.000033 0.083711 0.019413 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.387214e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2120.2533067951 284 664 284 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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 0 0 312.1889999999998 AuxInfo=1/0/N:23,24,19,20,21,22,11,12,17,18,7,8,15,16,9,10,13,14,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s7;s8;s3s9;s4s10;s5s13;s6s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s11;s12;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.565995 0.000000 2.708459 6.219169 0.000000 6.273844 2.825808 8.489113 0.000000 4.792596 6.476189 2.778303 9.066128 0.000000 6.498816 4.866658 8.978523 2.788636 9.991170 0.000000 2.495693 2.880831 3.747345 4.989467 4.263120 5.757137 0.000000 2.996907 2.424232 4.977677 3.748760 5.749036 4.263667 1.494936 0.000000 1.406969 3.979053 2.431677 6.092057 3.710250 6.653380 1.428653 2.555699 0.000000 4.100491 1.407533 6.120504 2.432123 6.699364 3.712548 2.557973 1.426738 3.705480 0.000000 3.751803 3.139753 4.224724 5.474237 3.757699 6.546478 1.414466 2.520560 2.434875 3.198097 0.000000 3.188829 3.707221 5.374129 4.231972 6.477098 3.761057 2.517186 1.415294 3.161109 2.436796 3.592378 0.000000 2.397292 5.009219 1.403924 7.365937 2.397236 8.035360 2.482424 3.856491 1.424151 4.956330 2.822634 4.466619 0.000000 5.076629 2.467031 7.345794 1.410089 8.075346 2.399899 3.860541 2.478748 4.927442 1.423239 4.532845 2.822492 6.253582 0.000000 3.711684 5.157179 2.474125 7.684408 1.406845 8.593757 2.858986 4.346602 2.460490 5.302168 2.438860 5.133301 1.425848 6.671258 0.000000 5.197114 3.758849 7.610370 2.481838 8.588738 1.406669 4.353189 2.859636 5.262296 2.462667 5.190614 2.442539 6.636069 1.426255 7.191118 0.000000 4.237238 4.345813 3.755949 6.841398 2.495079 7.936527 2.471065 3.826113 2.832721 4.571576 1.408446 4.783231 2.460196 5.930923 1.414445 6.569847 0.000000 4.370935 4.236047 6.726939 3.761899 7.878258 2.495698 3.826269 2.469878 4.525201 2.832591 4.808739 1.409704 5.862978 2.457706 6.525376 1.414630 6.083043 0.000000 1.477648 4.112474 3.946014 5.527517 5.936474 5.912397 3.058944 3.050516 2.465577 3.713295 4.388442 3.346048 3.595666 4.495172 4.798338 4.723927 5.113244 4.205878 0.000000 5.963928 1.478152 7.382967 2.933866 7.178360 5.342937 3.981891 3.583117 5.214609 2.467026 3.773583 4.790380 6.087995 3.098641 5.942023 4.456821 4.877112 5.153781 5.588508 0.000000 3.719626 6.837955 1.476232 9.282750 3.001575 10.051293 4.755713 6.027038 3.508051 6.991255 5.094822 6.600162 2.442757 8.266192 3.131414 8.687618 4.450230 7.932240 4.632253 7.954333 0.000000 6.848225 3.861196 9.244531 1.479411 10.114330 2.970001 6.017409 4.750701 6.925980 3.531529 6.685463 5.073823 8.252323 2.449699 8.737152 3.107291 8.030722 4.419264 5.843117 4.119007 9.960346 0.000000 6.116437 7.087890 4.240020 9.695369 1.464013 10.767988 5.152524 6.600402 4.910019 7.424733 4.285279 7.400248 3.734110 8.799013 2.451030 9.389431 2.878894 8.763186 7.211603 7.523159 4.363063 10.852345 0.000000 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5.217518 3.925869 5.677482 2.167413 6.498914 3.455539 7.225173 2.187026 6.876552 1.093499 4.841764 6.226422 8.507470 5.169947 9.438702 2.566622 5.703816 2.487641 7.689182 0.000000 2.064658 5.094900 4.138436 6.412258 6.431795 6.697899 4.086324 4.146973 3.265229 4.765603 5.377751 4.320007 4.142837 5.452414 5.447623 5.610556 5.958009 5.077847 1.102691 6.566485 4.614454 6.545744 7.785175 7.316043 6.153238 4.309443 7.026615 5.587889 0.000000 2.141933 3.372710 4.195246 5.105451 5.797866 6.016068 2.902271 2.989800 2.578030 3.330908 4.057034 3.707796 3.639235 4.255927 4.636067 4.814140 4.797802 4.568770 1.105502 4.821413 4.672363 5.457615 6.973483 6.932480 4.702458 4.034199 5.795501 5.376715 1.811108 0.000000 2.134482 4.030852 4.816837 4.885045 6.719107 4.922674 3.284684 2.759114 3.052390 3.322030 4.675082 2.734250 4.357012 3.800129 5.490187 3.813937 5.616542 3.311601 1.103947 5.481614 5.651821 5.120737 7.938031 5.565168 5.226000 3.001058 6.658775 3.901507 1.807307 1.802252 0.000000 6.358386 2.057821 7.532095 3.797792 7.164195 6.345152 4.480638 4.354438 5.568549 3.340750 4.149281 5.660270 6.277663 4.070687 6.041083 5.462391 5.025031 6.129942 5.950709 1.100844 7.907393 4.780493 7.437118 7.743489 3.615939 6.505005 5.209986 7.216214 6.847533 5.045087 6.009107 0.000000 6.156742 2.132186 7.360512 3.520060 6.856007 5.588576 3.886255 3.618809 5.230615 2.776576 3.370111 4.768116 5.993883 3.474206 5.654761 4.662161 4.429813 5.208158 6.032530 1.108038 8.027782 4.875855 7.050257 6.862872 2.489579 5.583859 4.553528 6.235457 7.071558 5.367967 5.933183 1.806075 0.000000 6.638460 2.134595 8.296335 2.237614 8.236877 4.845695 4.793287 4.098131 6.036388 2.774840 4.730948 5.114776 7.026565 2.867170 6.968620 4.220386 5.911080 5.179018 6.110524 1.102001 8.908596 3.369487 8.601307 6.267983 4.042220 6.116485 6.197506 6.209489 7.064059 5.393155 5.835257 1.815607 1.810907 0.000000 4.254862 7.800705 2.058128 10.138095 3.825409 10.730496 5.648842 6.841274 4.310139 7.864938 6.087902 7.260491 3.325347 9.080005 4.096756 9.394736 5.459406 8.555479 5.161609 8.973549 1.100863 10.743689 5.147049 11.322351 7.174924 6.736684 6.215321 9.032618 4.946357 5.359092 6.162866 8.952564 9.065814 9.899200 0.000000 4.545747 7.127463 2.136747 9.721910 2.357080 10.654382 5.099712 6.491893 4.035437 7.408474 5.135335 7.179178 2.761217 8.753331 2.915568 9.265351 4.228552 8.552626 5.487811 8.092335 1.104209 10.500113 3.540493 11.396799 6.163425 6.784784 4.792272 9.175802 5.584897 5.394655 6.492223 7.961784 8.074995 9.109202 1.809350 0.000000 3.563901 6.349714 2.132242 8.792157 3.647871 9.738046 4.660722 5.828910 3.478765 6.624544 5.103167 6.520311 2.741370 7.877874 3.515695 8.404162 4.645289 7.789121 4.142674 7.496663 1.107639 9.365681 4.953363 10.516341 6.133940 6.255613 5.446794 8.440130 4.049990 4.018725 5.226411 7.372505 7.711439 8.416588 1.806506 1.814425 0.000000 7.798852 4.385133 10.102511 2.061747 10.810765 3.829377 6.827781 5.639143 7.793348 4.318328 7.353440 6.075163 9.068396 3.332979 9.455867 4.093695 8.669009 5.447124 6.778911 4.321195 10.745514 1.100915 11.463922 5.147461 6.900836 7.154075 9.201877 6.199685 7.466625 6.285676 6.129498 4.844047 5.115109 3.404989 11.567013 11.228749 10.107895 0.000000 7.161499 4.681687 9.680987 2.132713 10.701625 2.311380 6.495577 5.109170 7.360442 4.067340 7.259790 5.129615 8.740701 2.773469 9.305418 2.895996 8.638633 4.208629 6.181859 5.015556 10.495200 1.102906 11.486383 3.485382 6.921769 6.148679 9.299880 4.759849 6.842542 5.980152 5.314531 5.773633 5.651601 4.272618 11.220174 11.096420 9.952762 1.809784 0.000000 6.307962 3.712684 8.721002 2.133009 9.774534 3.564677 5.786027 4.631239 6.516285 3.507999 6.580547 5.031312 7.829377 2.729961 8.425883 3.442433 7.863537 4.554400 5.153216 4.257997 9.336084 1.106710 10.607633 4.846237 6.386407 6.040375 8.564178 5.335541 5.745938 4.726328 4.502963 4.773216 5.143385 3.712318 10.079191 9.927544 8.666703 1.807717 1.814735 0.000000 6.364483 7.174312 4.716685 9.623249 2.130831 10.544690 5.161538 6.519928 5.103144 7.381335 4.184785 7.216697 4.074789 8.693227 2.758536 9.197793 2.858828 8.535497 7.523217 7.524723 5.124135 10.862130 1.107168 11.260132 4.698713 6.875873 2.379407 9.157868 8.189646 7.351420 8.129369 7.559564 6.913938 8.564786 5.884376 4.424622 5.761082 11.484041 11.439312 10.721033 0.000000 6.430714 6.748008 4.795888 9.430584 2.135746 10.771948 5.234132 6.648846 5.166856 7.279741 4.228736 7.617293 4.127889 8.669795 2.789737 9.411783 2.869068 8.942770 7.354864 7.034725 4.767289 10.589408 1.107734 11.671160 4.745573 7.460459 2.344677 9.713176 7.965637 6.952929 8.088776 6.815908 6.586478 8.127288 5.657156 3.918415 5.142083 11.111945 11.305623 10.350017 1.809376 0.000000 6.837052 8.125465 4.648255 10.758444 2.047341 11.796713 6.136065 7.602751 5.737460 8.466966 5.353127 8.350834 4.443306 9.846807 3.328722 10.410162 3.952313 9.731537 7.972611 8.586346 4.555685 11.886953 1.100105 12.546772 6.030725 7.966094 3.661536 10.366761 8.443804 7.776668 8.758072 8.456838 8.135707 9.670866 5.168836 3.603270 5.251897 12.507339 12.519578 11.602358 1.804826 1.805085 0.000000 8.122365 6.913848 10.632386 4.661961 11.773793 2.048300 7.611887 6.136598 8.413297 5.739703 8.420678 5.355605 9.785617 4.447003 10.398868 3.328890 9.784590 3.952705 7.571092 7.318866 11.779206 4.519120 12.564184 1.099973 8.092353 6.037509 10.454495 3.660265 8.231831 7.830628 6.504928 8.327636 7.502091 6.731542 12.370710 12.437610 11.518134 5.176975 3.543881 5.154738 12.266372 12.644124 13.574472 0.000000 7.178854 6.416945 9.495500 4.742098 10.512226 2.131048 6.538944 5.158571 7.343895 5.096743 7.284251 4.183708 8.634871 4.075969 9.181206 2.755430 8.580850 2.852781 6.937392 6.896322 10.753113 5.096634 11.260507 1.106810 6.991295 4.709244 9.231232 2.370427 7.698176 7.292780 5.932402 7.968459 6.865045 6.531186 11.340857 11.359351 10.638654 5.904336 4.373205 5.668119 10.873181 11.435915 12.249075 1.805062 0.000000 6.717183 6.469279 9.262611 4.793193 10.694348 2.135634 6.640684 5.235001 7.203045 5.173494 7.653930 4.231110 8.570068 4.128005 9.354056 2.790725 8.950467 2.873631 6.213647 7.213820 10.426586 4.704489 11.626288 1.107344 7.551665 4.746577 9.747427 2.349705 6.782174 6.662680 5.123392 8.197556 7.431428 6.854485 10.922177 11.167042 10.202187 5.625414 3.861964 5.000030 11.392421 11.808879 12.578690 1.805327 1.809367 0.000000 C18H22O6 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 0 0 312.1889999999998 AuxInfo=1/0/N:23,24,19,20,21,22,11,12,17,18,7,8,15,16,9,10,13,14,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s7;s8;s3s9;s4s10;s5s13;s6s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s11;s12;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4678272 0.1208359 0.1106397 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= 17766 NPrTT= 90670 LenC2= 14929 LenP2D= 46067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.92D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 270 270 270 270 270 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1148.60190640361 -1148.67242903535 -0.070522631739 -1148.84160089146 -0.169171856116 -1148.86950935573 -0.027908464267 -1148.89000806646 -0.020498710731 -1148.89390820678 -0.003900140314 -1148.89402430254 -0.000116095763 -1148.89404510060 -0.000020798060 -1148.89396343285 0.000081667743 -1148.89396933733 -0.000005904475 -1148.89396731414 0.000002023187 -1148.89396991262 -0.000002598477 -1148.89396995419 -0.000000041570 -1148.89396995550 -0.000000001306 -1148.89396995580 -0.000000000301 -1148.89396995588 -0.000000000081 -1148.89396995584 0.000000000041 -1148.89396996 17 1.143473536225e+03 -6.926881799854e+03 2.514260986878e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264490 IEndB= 264490 NGot= 402653184 MDV= 402486275 LenX= 402486275 LenY= 402405178 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652436 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= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 6.27D+02 1.39D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 1.76D+02 2.98D+00. 138 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 7.50D-01 7.23D-02. 138 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 2.80D-04 1.21D-03. 94 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 2.34D-08 8.90D-06. 8 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 1.98D-12 1.27D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 2.35D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 657 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.965 -15.962 210.448 2.317 0.500 159.898 545.740 -14.112 410.825 4.542 9.058 268.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7521.100S 2017-12-15T11:52:56.000+01:00 -18.79767 -18.78890 -18.77723 -18.77160 -18.76516 -18.75863 -9.96595 -9.95723 -9.95642 -9.95621 -9.95539 -9.94987 -9.94868 -9.94411 -9.93486 -9.92987 -9.92831 -9.92205 -9.90893 -9.90457 -9.90390 -9.90121 -9.89711 -9.89658 -0.97562 -0.96650 -0.95508 -0.94566 -0.93683 -0.92641 -0.77858 -0.76093 -0.70429 -0.68078 -0.67454 -0.67301 -0.64930 -0.63535 -0.62346 -0.60996 -0.60586 -0.59907 -0.54634 -0.53854 -0.52704 -0.51387 -0.47961 -0.47274 -0.45520 -0.45303 -0.44044 -0.43634 -0.42568 -0.42003 -0.41854 -0.41105 -0.40432 -0.40190 -0.39300 -0.39158 -0.38660 -0.38471 -0.38022 -0.37749 -0.37228 -0.36999 -0.36746 -0.35842 -0.34581 -0.33975 -0.33594 -0.32666 -0.31834 -0.29971 -0.29706 -0.29020 -0.28335 -0.27937 -0.27142 -0.26549 -0.25592 -0.23299 -0.22958 -0.22844 -0.20762 -0.19884 -0.18754 -0.17671 -0.17132 -0.03855 -0.03108 -0.02105 -0.00249 0.01992 0.03217 0.05170 0.06238 0.06620 0.07299 0.08527 0.08958 0.09193 0.10273 0.10688 0.11789 0.12428 0.12560 0.13074 0.13917 0.15021 0.15256 0.15646 0.15970 0.16297 0.16811 0.16919 0.16978 0.17364 0.17846 0.17977 0.18241 0.18371 0.18870 0.19098 0.19662 0.19786 0.20408 0.20689 0.21079 0.22010 0.22392 0.22646 0.23088 0.23619 0.24304 0.25143 0.25384 0.25870 0.26601 0.26947 0.27788 0.28368 0.28991 0.29598 0.30043 0.30296 0.30863 0.31450 0.31534 0.31947 0.32416 0.32588 0.33107 0.34061 0.34616 0.34929 0.35819 0.36443 0.37212 0.37545 0.38433 0.38924 0.39845 0.40172 0.41743 0.41967 0.42680 0.43391 0.43706 0.43853 0.44283 0.45700 0.46046 0.46495 0.48206 0.48346 0.49649 0.51352 0.51621 0.54232 0.54471 0.55075 0.55522 0.58433 0.59677 0.60231 0.60809 0.61849 0.62176 0.63836 0.64802 0.65787 0.66934 0.69065 0.73323 0.74364 0.76060 0.76645 0.77586 0.78753 0.79532 0.80654 0.81372 0.83489 0.84980 0.85717 0.86572 0.88011 0.88389 0.89579 0.90125 0.91535 0.92186 0.93222 0.93461 0.95498 0.95885 0.98090 0.98386 0.99678 1.01090 1.02518 1.04279 1.04483 1.04595 1.05680 1.06521 1.07728 1.08084 1.08567 1.09174 1.10180 1.11939 1.12482 1.13199 1.13415 1.14010 1.16061 1.16088 1.16230 1.17289 1.18590 1.19237 1.19867 1.20668 1.21665 1.24369 1.26017 1.27287 1.28800 1.31783 1.33280 1.45443 1.46612 1.74778 1.75383 1.76035 1.77585 1.81684 1.82776 22.26543 22.44412 22.50995 22.51693 22.52929 22.53409 22.54001 22.54691 22.58370 22.59113 22.60335 22.63340 22.67785 22.71182 22.72316 22.73046 22.80552 22.81354 41.55104 41.56008 41.56570 41.57771 41.58257 41.59482 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 45 46 O O O O O O 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 -0.266672 -0.279951 -0.264541 -0.304659 -0.270984 -0.276080 0.318634 0.187112 0.023907 0.063033 -0.370571 -0.362667 0.058898 0.066187 0.237880 0.239827 -0.394419 -0.374969 -0.520958 -0.519555 -0.521301 -0.519008 -0.536005 -0.535931 0.221602 0.262857 0.237648 0.242458 0.230342 0.232669 0.238429 0.227201 0.202622 0.267650 0.228383 0.245624 0.208508 0.226913 0.255612 0.216325 0.224923 0.218125 0.242734 0.243578 0.227702 0.220892 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O C C C C C C C C C C C C C C C C C C -0.266672 -0.279951 -0.264541 -0.304659 -0.270984 -0.276080 0.318634 0.187112 0.023907 0.063033 -0.148969 -0.099810 0.058898 0.066187 0.237880 0.239827 -0.156772 -0.132511 0.180482 0.177917 0.161213 0.179843 0.149778 0.156240 0.00000 8.41065429e-01 6.87281138e-01 1.02457530e-01 3.35965296e+02 -1.59623767e+01 2.10447841e+02 2.31726112e+00 4.99524375e-01 1.59898206e+02 -10.6177 -3.7008 -0.0008 -0.0006 -0.0005 2.9973 15.5889 32.1510 42.5038 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1093 32.1171 42.5021 61.3192 63.6838 66.7665 70.2795 76.5198 89.0079 99.5857 103.8698 124.4292 137.4574 142.9239 151.6126 156.3813 161.5667 173.7836 195.1131 200.7380 212.2228 223.9360 240.0532 252.1688 279.2846 290.4201 294.4618 316.1164 327.2879 355.4419 373.8934 384.6440 402.4984 416.6639 462.8903 487.1851 512.9316 561.0124 569.2368 583.7102 606.0241 631.1669 646.7302 659.3763 664.4488 688.4148 772.4729 777.6634 789.7977 790.3321 804.5876 827.6206 856.2540 892.1004 919.3631 928.0882 952.9138 967.2427 969.8970 1015.7588 1057.2965 1069.4501 1105.3205 1106.0755 1107.7852 1108.0278 1111.3535 1111.6046 1117.9133 1139.2002 1146.5128 1148.9982 1152.6398 1154.2500 1157.6243 1185.4574 1190.3818 1199.2277 1212.5272 1253.0163 1254.6013 1311.7525 1348.3653 1358.2901 1382.0606 1398.2736 1420.7870 1425.8122 1434.6719 1435.3450 1436.7554 1448.7563 1453.2071 1455.0739 1455.6156 1457.4367 1461.8196 1465.3130 1466.9406 1473.8786 1474.4857 1477.5670 1478.4810 1481.6136 1484.6140 1491.5901 1556.0498 1566.8051 1597.5638 1603.5061 2959.1774 2962.7670 2966.4103 2966.7363 2974.3810 2976.0419 3047.3928 3052.0288 3066.1132 3076.5045 3077.7483 3079.8473 3096.1352 3116.9440 3120.7487 3122.0547 3124.4367 3124.6590 3141.2620 3146.6272 3168.4862 3169.6882 4.2039 4.4562 4.5039 2.6576 2.5665 2.7353 1.9657 2.1245 2.2055 3.2015 3.3750 1.8696 2.2671 1.3619 1.7877 1.5955 1.8559 2.6994 3.2095 3.6395 3.2221 4.4428 1.2693 1.3320 4.1778 4.1255 6.3288 4.9805 4.9375 4.7216 5.1494 4.8810 4.8099 4.7391 6.2186 5.9059 6.9667 4.6545 5.7443 5.1034 5.3279 5.3757 4.5862 4.5917 4.4136 5.9674 4.9071 3.7292 1.8843 3.2348 2.3449 7.1402 6.9365 7.4408 1.3499 1.3675 9.5917 9.1400 9.2053 7.3991 6.1125 4.2340 1.2414 1.2266 1.2361 1.2377 1.2586 1.2663 2.2227 1.4364 1.4635 1.4875 1.3790 1.4037 1.4718 2.5145 1.8339 2.7341 1.7428 3.0179 2.4240 3.2743 7.6188 10.3802 2.9526 1.8615 1.2603 1.2021 1.4600 1.2439 1.1824 1.4628 1.2085 1.0966 1.0645 1.1942 1.5624 1.0508 1.0505 1.1129 1.0790 1.1374 1.0545 1.0545 1.0725 2.7749 7.1548 7.4298 7.2657 7.7151 1.0328 1.0326 1.0357 1.0326 1.0289 1.0316 1.1038 1.1039 1.1012 1.0955 1.1044 1.1016 1.1043 1.1025 1.1037 1.0995 1.0999 1.1048 1.0878 1.0877 1.0961 1.0947 0.0006 0.0027 0.0048 0.0059 0.0061 0.0072 0.0057 0.0073 0.0103 0.0187 0.0215 0.0171 0.0252 0.0164 0.0242 0.0230 0.0285 0.0480 0.0720 0.0864 0.0855 0.1313 0.0431 0.0499 0.1920 0.2050 0.3233 0.2932 0.3116 0.3515 0.4241 0.4255 0.4591 0.4847 0.7851 0.8259 1.0799 0.8631 1.0967 1.0245 1.1529 1.2618 1.1302 1.1762 1.1481 1.6662 1.7252 1.3288 0.6925 1.1905 0.8944 2.8815 2.9964 3.4890 0.6722 0.6940 5.1316 5.0381 5.1020 4.4979 4.0259 2.8531 0.8936 0.8841 0.8938 0.8953 0.9159 0.9219 1.6367 1.0983 1.1334 1.1570 1.0794 1.1018 1.1621 2.0820 1.5310 2.3166 1.5097 2.7917 2.2480 3.3195 8.1612 11.2835 3.3228 2.1444 1.4989 1.4399 1.7705 1.5099 1.4381 1.8090 1.5036 1.3679 1.3289 1.4946 1.9671 1.3293 1.3319 1.4243 1.3821 1.4631 1.3581 1.3638 1.3927 3.6374 10.2070 10.7462 10.9256 11.6878 5.3284 5.3407 5.3695 5.3548 5.3630 5.3831 6.0395 6.0585 6.0995 6.1091 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