Gaussian 09 GINC-KIMIK2070 CBGUSER 000178898 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 331.64589999999976 0 1 AuxInfo=1/0/N:23,18,19,13,14,21,22,15,16,10,24,11,9,12,8,17,20,1,7,6,2,4,3,5/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,24.1/rA:35ClOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s8;s8;s6;s7s9;s10;s10;s11;s11;s2s4s9;s13;s14;s3s5s12;s15;s16;s18s19;s1s21s22;s13;s14;s15;s16;s18;s19;s21;s22;s23;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23975.inp" -scrdir="/scratch/" chk=000178898.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178898 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 18 18 19 19 21 21 22 22 23 24 17 34 20 35 17 20 7 8 11 12 9 10 12 17 13 14 15 16 20 18 25 19 26 21 27 22 28 23 29 23 30 24 31 24 32 33 1.7209 1.3692 0.981 1.3682 0.9811 1.2474 1.246 1.3439 1.3665 1.3961 1.3358 1.3764 1.4426 1.4078 1.4338 1.3949 1.395 1.388 1.3884 1.4362 1.3948 1.0875 1.3949 1.0875 1.3949 1.087 1.3949 1.0869 1.3947 1.0862 1.3949 1.086 1.3949 1.087 1.395 1.0871 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 20 7 7 8 6 6 6 9 8 8 12 8 8 13 6 6 15 7 7 9 10 10 18 10 10 19 11 11 21 11 11 22 2 2 4 13 13 23 14 14 23 3 3 5 15 15 24 16 16 24 18 18 19 1 1 21 2 3 6 6 6 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 34 35 8 11 11 12 9 10 10 12 17 17 13 14 14 15 16 16 9 20 20 18 25 25 19 26 26 21 27 27 22 28 28 4 9 9 23 29 29 23 30 30 5 12 12 24 31 31 24 32 32 19 33 33 21 22 22 111.6979 111.6966 113.9935 119.4303 126.5762 103.1155 105.5615 124.1711 130.2673 104.6214 126.1839 129.1947 119.9694 120.0375 119.993 119.5287 119.5087 120.9625 112.7081 119.5057 127.7862 120.0075 120.9083 119.0842 119.9995 120.9121 119.0884 119.5281 121.164 119.308 119.5135 121.1695 119.317 120.5303 113.2762 126.1935 119.9989 120.0059 119.9952 119.997 120.0043 119.9987 120.7227 113.1808 126.0965 119.9973 119.1935 120.8092 120.002 119.194 120.804 120.0041 120.0025 119.9934 120.0003 120.0031 119.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 34 34 35 35 8 11 7 7 11 11 7 7 8 8 6 6 6 6 10 10 6 6 9 9 8 8 17 17 8 8 12 12 8 8 14 14 8 8 13 13 6 6 16 16 6 6 15 15 7 7 9 9 10 10 25 25 10 10 26 26 11 11 27 27 11 11 28 28 13 13 29 29 14 14 30 30 15 15 31 31 16 16 32 32 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 17 17 20 20 7 7 8 8 8 8 11 11 11 11 12 12 9 9 9 9 10 10 10 10 12 12 12 12 17 17 17 17 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 4 9 5 12 12 12 9 10 9 10 15 16 15 16 9 20 12 17 12 17 13 14 13 14 7 20 7 20 2 4 2 4 18 25 18 25 19 26 19 26 21 27 21 27 22 28 22 28 3 5 3 5 23 29 23 29 23 30 23 30 24 31 24 31 24 32 24 32 19 33 19 33 18 33 18 33 1 22 1 22 1 21 1 21 0.0443 -179.8827 -0.0296 -179.9672 0.0126 179.9273 -0.0053 179.9429 -179.9127 0.0354 -89.9093 90.1641 89.9936 -89.933 -0.0153 -179.9787 -0.0042 179.9301 -179.948 -0.0137 -89.9405 90.0963 89.994 -89.9691 0.0126 179.9724 -179.919 0.0408 29.9273 -149.9948 -150.1547 29.9232 -179.9526 0.0299 0.0106 179.9931 179.9568 -0.0539 -0.0064 179.983 -179.9268 0.0509 -0.0013 179.9764 179.9315 -0.0553 0.006 -179.9808 -0.1051 179.9613 179.9376 0.004 -0.0085 179.9995 -179.9913 0.0167 0.0 179.987 -179.9895 -0.0025 -0.0085 -179.9961 -179.9866 0.0259 -0.0009 179.9907 179.9861 -0.0222 0.0021 -179.9904 179.9941 0.0016 0.0021 179.9946 -179.9849 0.0076 -179.9251 0.0135 0.0622 -179.9991 179.9299 -0.0088 -0.0617 179.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 210 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 35 35 35 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= 14535 NPrTT= 75227 LenC2= 12480 LenP2D= 39872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.02D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00453 0.00650 0.00861 0.01396 0.01955 0.01994 0.02087 0.02103 0.02113 0.02138 0.02151 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02163 0.02172 0.02177 0.02183 0.02207 0.02209 0.02241 0.02309 0.02430 0.03761 0.04510 0.05325 0.05970 0.14771 0.15897 0.15985 0.15999 0.16000 0.16001 0.16002 0.16005 0.16019 0.16025 0.16101 0.19660 0.20181 0.21994 0.22007 0.22030 0.23212 0.23432 0.23690 0.24742 0.24834 0.24909 0.25004 0.25066 0.25085 0.25118 0.25443 0.28304 0.29347 0.30787 0.34433 0.35127 0.35156 0.35160 0.35189 0.35233 0.35266 0.35280 0.35508 0.35786 0.39651 0.40170 0.40964 0.42236 0.42442 0.42560 0.42820 0.42978 0.45518 0.46436 0.46474 0.46505 0.46550 0.46648 0.46815 0.47527 0.47672 0.48546 0.50611 0.51035 0.51203 0.51435 0.53211 0.55396 0.58987 0.83787 0.85247 RFO step: Lambda=-3.37844254D-08. 1 2 0.00092714 0.00000062 0.00000042 0.00000016 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.44028 2.65498 1.88296 2.63894 1.88216 2.36246 2.36553 2.63242 2.65462 2.72028 2.57476 2.67020 2.80029 2.71474 2.79531 2.68835 2.68215 2.67414 2.67344 2.80028 2.66443 2.07035 2.66843 2.06557 2.66380 2.06515 2.66556 2.06474 2.67410 2.06959 2.67197 2.06986 2.66261 2.06612 2.66159 2.06611 2.07025 1.89069 1.89293 1.96809 2.04776 2.26618 1.82142 1.83697 2.14878 2.28803 1.84861 2.24147 2.18140 2.08800 2.11430 2.08085 2.06434 2.11339 2.10465 1.94953 2.11507 2.21352 2.10120 2.09019 2.09171 2.09744 2.08258 2.10315 2.09150 2.08398 2.10759 2.08908 2.10753 2.08654 2.12729 1.96299 2.19291 2.09686 2.08919 2.09713 2.10072 2.08657 2.09590 2.14449 1.95889 2.17975 2.07698 2.10233 2.10388 2.07896 2.10011 2.10404 2.08924 2.09620 2.09774 2.07958 2.07872 2.12487 0.02401 -3.11493 0.03048 -3.10037 -0.00132 -3.09643 -0.00915 3.00019 3.07865 -0.19519 -0.60018 2.49838 2.59724 -0.58739 0.01149 3.05206 0.01522 2.99738 -2.97930 0.00286 -0.89720 2.25322 2.07478 -1.05799 -0.01732 -3.05092 -3.00652 0.24306 0.87668 -2.26215 -2.45236 0.69200 -3.13833 -0.01069 -0.00539 3.12224 -3.13990 0.00939 0.01048 -3.12341 3.12052 -0.00457 0.02174 -3.10335 -3.12520 0.00721 -0.02763 3.10477 0.53699 -2.59360 -2.72192 0.43067 -0.00362 3.13409 -3.13124 0.00647 -0.00661 3.13726 3.12719 -0.01213 -0.00103 3.13965 3.12383 -0.01867 0.01271 -3.14121 -3.11981 0.00945 0.00757 -3.13843 -3.13013 0.00706 -0.00247 -3.13965 3.13684 -0.00034 3.13382 -0.01395 -0.00687 3.12855 -3.13968 0.00808 0.01427 -3.12115 -0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00002 0.00004 0.00002 0.00003 0.00001 -0.00003 0.00003 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00003 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 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00005 -0.00001 0.00002 0.00002 0.00005 -0.00007 -0.00003 -0.00006 0.00004 0.00000 0.00005 -0.00010 -0.00002 -0.00004 0.00002 -0.00001 -0.00008 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 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0.00023 0.00000 0.00003 -0.00011 -0.00007 -0.00002 -0.00002 -0.00005 -0.00005 0.00003 0.00000 0.00002 -0.00001 0.00005 0.00001 0.00004 -0.00001 0.00001 0.00007 -0.00003 0.00004 0.00000 -0.00006 0.00000 -0.00006 0.00004 0.00000 0.00007 0.00003 -0.00008 -0.00004 -0.00004 0.00000 3.44021 2.65494 1.88295 2.63883 1.88216 2.36251 2.36558 2.63247 2.65462 2.72027 2.57465 2.67028 2.80031 2.71484 2.79526 2.68835 2.68215 2.67415 2.67346 2.80028 2.66444 2.07035 2.66843 2.06557 2.66378 2.06516 2.66557 2.06473 2.67411 2.06959 2.67198 2.06986 2.66263 2.06612 2.66159 2.06612 2.07026 1.89072 1.89295 1.96807 2.04767 2.26631 1.82144 1.83699 2.14868 2.28817 1.84855 2.24133 2.18148 2.08796 2.11433 2.08087 2.06429 2.11348 2.10460 1.94956 2.11520 2.21334 2.10120 2.09017 2.09174 2.09743 2.08257 2.10315 2.09152 2.08397 2.10757 2.08909 2.10758 2.08648 2.12725 1.96306 2.19288 2.09685 2.08920 2.09712 2.10072 2.08658 2.09589 2.14449 1.95900 2.17964 2.07700 2.10230 2.10389 2.07899 2.10007 2.10406 2.08925 2.09620 2.09772 2.07960 2.07875 2.12482 0.02430 -3.11452 0.03025 -3.10035 -0.00115 -3.09661 -0.00934 3.00043 3.07886 -0.19456 -0.60008 2.49842 2.59694 -0.58775 0.01140 3.05179 0.01534 2.99673 -2.97962 0.00177 -0.89774 2.25243 2.07475 -1.05826 -0.01734 -3.05077 -3.00578 0.24398 0.87551 -2.26319 -2.45444 0.69004 -3.13859 -0.01085 -0.00540 3.12234 -3.13963 0.00970 0.01050 -3.12335 3.12046 -0.00463 0.02173 -3.10336 -3.12517 0.00726 -0.02767 3.10476 0.53717 -2.59317 -2.72195 0.43089 -0.00362 3.13413 -3.13135 0.00640 -0.00663 3.13724 3.12714 -0.01219 -0.00100 3.13965 3.12386 -0.01868 0.01276 -3.14120 -3.11978 0.00945 0.00758 -3.13836 -3.13015 0.00710 -0.00247 -3.13971 3.13684 -0.00040 3.13386 -0.01395 -0.00680 3.12858 -3.13976 0.00805 0.01423 -3.12115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000010 0.006642 0.000927 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.593291e-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 1 2 2 3 3 4 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 18 18 19 19 21 21 22 22 23 24 17 34 20 35 17 20 7 8 11 12 9 10 12 17 13 14 15 16 20 18 25 19 26 21 27 22 28 23 29 23 30 24 31 24 32 33 1.8205 1.405 0.9964 1.3965 0.996 1.2502 1.2518 1.393 1.4048 1.4395 1.3625 1.413 1.4819 1.4366 1.4792 1.4226 1.4193 1.4151 1.4147 1.4818 1.41 1.0956 1.4121 1.0931 1.4096 1.0928 1.4106 1.0926 1.4151 1.0952 1.4139 1.0953 1.409 1.0933 1.4085 1.0933 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 20 7 7 8 6 6 6 9 8 8 12 8 8 13 6 6 15 7 7 9 10 10 18 10 10 19 11 11 21 11 11 22 2 2 4 13 13 23 14 14 23 3 3 5 15 15 24 16 16 24 18 18 19 1 1 21 2 3 6 6 6 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 34 35 8 11 11 12 9 10 10 12 17 17 13 14 14 15 16 16 9 20 20 18 25 25 19 26 26 21 27 27 22 28 28 4 9 9 23 29 29 23 30 30 5 12 12 24 31 31 24 32 32 19 33 33 21 22 22 108.3288 108.4571 112.7633 117.3279 129.8428 104.3594 105.2507 123.1163 131.0943 105.9176 128.4266 124.9849 119.6335 121.1406 119.224 118.278 121.0882 120.5873 111.6998 121.1843 126.8253 120.3898 119.7591 119.8462 120.1744 119.3228 120.5014 119.834 119.4033 120.7558 119.6952 120.7526 119.5501 121.8845 112.4708 125.6445 120.1415 119.7018 120.1564 120.3623 119.5516 120.086 122.87 112.2364 124.8905 119.002 120.4546 120.5434 119.1159 120.3274 120.5529 119.7049 120.1032 120.1914 119.1511 119.1017 121.7464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 34 34 35 35 8 11 7 7 11 11 7 7 8 8 6 6 6 6 10 10 6 6 9 9 8 8 17 17 8 8 12 12 8 8 14 14 8 8 13 13 6 6 16 16 6 6 15 15 7 7 9 9 10 10 25 25 10 10 26 26 11 11 27 27 11 11 28 28 13 13 29 29 14 14 30 30 15 15 31 31 16 16 32 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 17 17 20 20 7 7 8 8 8 8 11 11 11 11 12 12 9 9 9 9 10 10 10 10 12 12 12 12 17 17 17 17 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 4 9 5 12 12 12 9 10 9 10 15 16 15 16 9 20 12 17 12 17 13 14 13 14 7 20 7 20 2 4 2 4 18 25 18 25 19 26 19 26 21 27 21 27 22 28 22 28 3 5 3 5 23 29 23 29 23 30 23 30 24 31 24 31 24 32 24 32 19 33 19 33 18 33 18 33 1 22 1 22 1 21 1 1.3759 -178.4723 1.7465 -177.6381 -0.0755 -177.4124 -0.5244 171.8983 176.3939 -11.1833 -34.3878 143.1464 148.8109 -33.6549 0.658 174.8701 0.8719 171.7371 -170.7011 0.164 -51.4055 129.1001 118.876 -60.6185 -0.9922 -174.8048 -172.2608 13.9266 50.2298 -129.6116 -140.5096 39.6489 -179.8129 -0.6128 -0.3087 178.8914 -179.9033 0.5382 0.6002 -178.9583 178.7926 -0.262 1.2456 -177.809 -179.0607 0.4131 -1.5834 177.8905 30.7675 -148.6023 -155.9547 24.6754 -0.2076 179.5703 -179.407 0.3709 -0.3786 179.7516 179.1746 -0.6952 -0.0591 179.8888 178.9824 -1.0696 0.7281 -179.9782 -178.7521 0.5416 0.4338 -179.8188 -179.3431 0.4043 -0.1413 -179.8885 179.7278 -0.0194 179.5544 -0.7994 -0.3935 179.2527 -179.8904 0.4632 0.8175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 331.64589999999976 AuxInfo=1/0/N:23,18,19,13,14,21,22,15,16,10,24,11,9,12,8,17,20,1,7,6,2,4,3,5/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,24.1/rA:35ClOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s8;s8;s6;s7s9;s10;s10;s11;s11;s2s4s9;s13;s14;s3s5s12;s15;s16;s18s19;s1s21s22;s13;s14;s15;s16;s18;s19;s21;s22;s23;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.445555 0.000000 8.922558 5.739634 0.000000 10.353642 2.272936 4.570571 0.000000 10.218049 4.347153 2.272986 2.686865 0.000000 5.893387 4.140413 3.950600 4.546422 4.489775 0.000000 6.657958 4.563864 2.634407 4.372638 3.564327 1.343932 0.000000 6.796374 2.857261 4.492006 3.617006 4.320308 1.366488 2.273099 0.000000 8.015037 2.341382 3.697250 2.392526 3.034746 2.184210 2.284322 1.376358 0.000000 6.698633 2.901543 5.933492 4.325376 5.592454 2.482464 3.643997 1.442560 2.557731 0.000000 4.497286 5.286038 4.948400 5.906813 5.816836 1.396101 2.366244 2.467796 3.546964 3.009520 0.000000 7.876257 3.654960 2.341342 3.108729 2.392451 2.098829 1.335753 2.203318 1.407832 3.628203 3.431843 0.000000 6.867514 3.606584 6.738779 4.812377 6.349131 3.344445 4.488031 2.457014 3.425989 1.394858 3.665158 4.486098 0.000000 6.871643 3.158769 6.740822 5.059426 6.351012 3.346593 4.490557 2.457961 3.426895 1.394980 3.668568 4.487950 2.415986 0.000000 4.000038 6.133521 5.631063 6.596166 6.587969 2.405355 3.214772 3.322714 4.391409 3.654894 1.387994 4.273710 3.807841 4.512811 0.000000 4.000118 5.882249 5.633667 6.779851 6.590923 2.405443 3.216744 3.322298 4.392281 3.653581 1.388379 4.275585 4.508380 3.810163 2.415984 0.000000 9.300249 1.369229 4.529344 1.247441 3.098682 3.581062 3.673959 2.506032 1.433782 3.155744 4.898904 2.566898 3.832105 3.832767 5.687370 5.688746 0.000000 7.197535 4.376475 8.114531 5.873256 7.642248 4.609187 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5.955287 6.054576 7.154325 4.740591 2.181022 3.926298 7.121244 3.427217 4.081671 6.514094 0.000000 4.960189 5.312981 6.734703 6.490372 6.798055 2.732565 3.980033 2.916339 4.208533 2.662808 2.185413 4.669954 3.077619 3.092284 3.450602 1.092612 5.347107 3.775368 3.781947 6.065027 3.928784 2.168789 4.083284 3.420220 3.459582 3.477747 4.345700 0.000000 7.009162 6.270390 8.806894 6.985834 8.870020 5.195447 6.457816 4.681488 5.816481 3.447695 5.031874 6.744236 2.172005 3.924077 5.791257 4.703863 6.284297 1.095178 3.440628 8.154896 6.189854 5.178587 2.181497 5.892813 2.497852 5.016996 6.365529 4.517227 0.000000 8.995241 4.430229 9.138543 6.396456 8.173526 5.797741 6.956566 4.696986 5.441606 3.443496 6.151752 6.755235 3.919069 2.172405 7.498369 5.494865 5.394693 3.440487 1.095323 7.985896 8.178166 6.386355 2.179845 7.673588 5.014582 2.507132 8.144070 4.523665 4.348466 0.000000 2.924199 8.956139 6.827758 8.908086 8.383336 4.626646 4.889784 5.901540 6.795900 6.386896 3.438916 6.223449 6.034491 7.551699 2.178247 3.929663 8.226561 6.933476 8.282260 7.186003 1.093341 3.449269 8.011632 2.178625 5.323299 8.050762 2.522704 5.021998 6.995043 9.239439 0.000000 2.922717 7.804938 8.492963 8.867386 8.980766 4.658774 5.753503 5.234140 6.552660 4.908373 3.437213 6.763845 4.749480 5.351468 3.927033 2.177728 7.778756 5.050999 5.613481 8.106408 3.449374 1.093337 5.474342 2.178236 4.848331 5.852484 5.019502 2.501509 5.355244 6.267657 4.348524 0.000000 8.374658 6.025297 9.961579 7.432328 9.471664 6.289817 7.599072 5.417467 6.438872 3.935726 6.306908 7.649995 3.440741 3.444369 7.405323 5.630884 6.587892 2.181217 2.181146 9.024514 7.850161 6.196786 1.095529 7.290269 4.344001 4.350332 8.091766 4.967330 2.514732 2.513961 8.804323 6.044502 0.000000 10.961412 0.996418 6.257979 2.381575 4.532377 5.294023 5.545176 4.008257 3.250099 4.129808 6.565565 4.455414 5.219659 3.748038 7.721910 6.896320 1.961430 5.862533 4.607878 4.921716 8.979558 8.279027 5.605823 9.203314 5.814413 3.222630 7.759600 6.261412 6.816817 4.812515 9.889071 8.742863 6.425279 0.000000 10.083085 6.224059 0.995995 4.833847 2.393748 5.097525 3.757315 5.510502 4.514208 6.959784 6.130560 3.244697 7.703366 7.822698 6.134282 7.375776 5.027487 9.089654 9.192734 1.955202 7.390756 8.452956 9.762997 8.442125 7.339544 7.554196 5.351839 7.653307 9.753156 9.924926 7.688075 9.423753 10.849574 6.709559 0.000000 0.2947390 0.1468165 0.1034754 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= 253 254 255 255 255 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 14535 NPrTT= 75227 LenC2= 12325 LenP2D= 39269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.62D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 254 254 255 255 255 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1522.94382837550 -1522.23158384928 0.712244526221 -1523.01246233056 -0.780878481286 -1523.37790959969 -0.365447269122 -1523.38891472497 -0.011005125285 -1523.41425240178 -0.025337676810 -1523.41506206610 -0.000809664321 -1523.41539064469 -0.000328578585 -1523.41544311107 -0.000052466381 -1523.41545007229 -0.000006961227 -1523.41547052405 -0.000020451761 -1523.41547195730 -0.000001433249 -1523.41547158230 0.000000375008 -1523.41547536046 -0.000003778159 -1523.41547607035 -0.000000709890 -1523.41547609027 -0.000000019927 -1523.41547609090 -0.000000000623 -1523.41547609099 -0.000000000090 -1523.41547609102 -0.000000000035 -1523.41547609098 0.000000000045 -1523.41547609 20 1.518997887467e+03 -7.748730214295e+03 2.620384986838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240560 IEndB= 240560 NGot= 402653184 MDV= 402502435 LenX= 402502435 LenY= 402429094 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. 1.77196750e+00 1.15734624e+00 -2.79037677e-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 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.043519127 -0.005790628 0.000057858 0.021576305 0.015813134 -0.016992887 0.022882790 -0.019591675 0.000239042 -0.008735217 0.001546691 0.007320391 -0.013707790 0.003456952 -0.002760515 0.010967809 0.010454317 0.001207714 0.005477420 -0.027622846 -0.001581858 0.003195300 0.006775634 -0.003054505 -0.003222213 -0.000215846 -0.002396410 0.005430561 0.001349711 0.000033262 0.011926432 0.000660750 0.000182762 -0.021129277 -0.009719907 0.003699827 0.001253625 0.000779173 0.012563578 0.002890039 0.001531550 -0.012780077 0.003600845 -0.000491712 0.012382624 0.003455790 -0.000164893 -0.012057497 -0.030232888 0.001416456 0.010645205 0.002216636 0.004981209 0.009584153 0.002005609 0.003406464 -0.009474491 -0.027721125 -0.007221015 -0.000955721 0.003741610 -0.000647548 0.012974035 0.003814065 -0.000351844 -0.012962401 0.005516690 0.011545057 0.000544068 -0.027779930 0.003454620 -0.000037268 -0.002609245 -0.004145744 0.003852616 -0.003116910 -0.003610062 -0.003385640 -0.004141376 -0.000065653 0.003171080 -0.004180423 0.000038817 -0.003277413 0.001287453 0.002592131 0.005588329 0.001284013 0.002786744 -0.005615867 0.004072360 -0.000649939 0.003422582 0.004074627 -0.000563769 -0.003391494 0.003007746 0.005982197 0.000131604 -0.009836220 0.004157183 0.003010746 -0.010784238 -0.001875708 0.000112567 0.043519127 0.010056394 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1523.45092857039 -1523.45093560709 -0.000007036697 -1523.45093516267 0.000000444415 -1523.45093567706 -0.000000514384 -1523.45093569996 -0.000000022902 -1523.45093570452 -0.000000004557 -1523.45093570474 -0.000000000221 -1523.45093570477 -0.000000000037 -1523.45093570471 0.000000000066 -1523.45093570 9 1.517228934363e+03 -7.654062050228e+03 2.573943398661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240560 IEndB= 240560 NGot= 402653184 MDV= 402502435 LenX= 402502435 LenY= 402429094 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 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5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74384 1.22402 0.97464 1.01032 1.08926 0.92749 1.78246 1.80215 1.80286 0.22883 0.22756 0.22752 0.66578 0.91356 0.92233 0.57205 0.95659 0.97132 1.13238 0.85935 0.95414 0.89896 1.16667 1.10424 1.16991 0.39624 0.33457 0.40778 1.13238 0.85934 0.95686 0.89454 1.17255 1.05840 1.20878 0.38831 0.28329 0.44611 1.13256 0.85911 0.97920 0.86385 1.09035 1.17841 1.09846 0.26486 0.41725 0.32958 1.13256 0.85912 0.97846 0.86578 1.08367 1.22503 1.05860 0.24979 0.43010 0.34145 1.15930 0.83082 0.83415 0.76776 0.98019 0.94940 1.11272 0.15678 0.12599 0.41746 1.16009 0.82986 0.91126 0.85527 0.89482 1.01645 0.90105 0.02409 0.15747 0.27105 1.17434 0.81385 0.75829 0.37731 0.89044 0.85887 0.82600 -0.08881 -0.08314 0.21025 1.17422 0.81387 0.74388 0.50720 0.89495 0.89392 0.85760 -0.03727 -0.04844 0.22608 1.17431 0.81389 0.75005 0.43877 0.84558 0.87229 0.90097 0.10865 -0.06329 -0.14028 1.17434 0.81411 0.76460 0.30349 0.79646 0.90234 0.88872 -0.09092 0.02066 -0.01934 1.17429 0.81387 0.76454 0.41113 0.86856 0.90064 0.83853 -0.03001 0.06743 0.21922 1.17439 0.81394 0.75301 0.55385 0.80970 0.90531 0.89242 0.16295 0.10952 0.18123 1.17440 0.81398 0.75590 0.56333 0.82313 0.88851 0.89520 0.18077 0.06800 0.19947 1.17437 0.81405 0.75539 0.55543 0.93195 0.84685 0.83853 0.09726 0.16047 0.19483 1.17436 0.81405 0.75546 0.53048 0.91223 0.86193 0.84720 0.03641 0.18478 0.19985 1.17460 0.81380 0.79840 0.29173 0.87897 0.79314 0.77423 0.13691 0.15052 0.09167 1.17441 0.81414 0.75529 0.52763 0.81987 0.88833 0.89813 0.20791 0.03030 0.11172 1.17441 0.81414 0.75470 0.53099 0.81174 0.89755 0.89756 0.14075 0.09806 0.11704 1.17459 0.81385 0.80214 0.24363 0.88474 0.80438 0.76426 0.13575 0.12396 0.12378 1.17438 0.81409 0.75348 0.53375 0.90733 0.86123 0.84889 -0.02851 0.17321 0.15277 1.17437 0.81409 0.75340 0.53081 0.92552 0.84402 0.84908 0.06015 0.10834 0.13784 1.17443 0.81415 0.75707 0.54006 0.81209 0.90926 0.87637 0.17545 0.15586 0.01893 1.17451 0.81399 0.75153 0.65449 0.76034 0.88359 0.88778 -0.04118 0.11196 0.12631 0.51517 0.22919 0.51173 0.20994 0.50838 0.20274 0.51231 0.21158 0.51518 0.24930 0.51533 0.25006 0.51037 0.22749 0.51055 0.22852 0.51510 0.24899 0.47150 0.14405 0.47289 0.14123 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 Cl O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.042582 -0.424244 -0.400568 -0.213625 -0.224569 -0.334564 -0.021409 0.262590 -0.026020 0.299063 0.445553 -0.028205 -0.356326 -0.362704 -0.369136 -0.316746 0.096049 -0.227731 -0.236924 0.128918 -0.190608 -0.197632 -0.233661 -0.123311 0.255634 0.278328 0.288875 0.276113 0.235523 0.234609 0.262141 0.260925 0.235911 0.384452 0.385884 0.00000 1.12017448e+00 1.19491625e+00 -1.83228909e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8472 3.0372 -0.4657 4.1890 -161.7898 -125.2433 -139.2276 5.1397 2.9917 -9.8950 -19.7029 16.8436 2.8593 5.1397 2.9917 -9.8950 -138.0917 58.6051 -10.9261 -82.5308 35.4548 -14.7886 -33.3249 20.1258 -1.6850 21.8160 -8520.5202 -3646.2152 -605.7632 404.4904 -217.3519 545.1745 154.2434 -172.9430 281.8278 -1699.5897 -1387.2385 -727.1328 -63.6000 -17.1607 77.3180 0 -1523.4509357 4.109E-9 1.686E-5 -14.6486432,12.5228005,2.1258427,3.8212299,2.2242218,-7.3567027 C01[X(C17H11Cl1N2O4)] 1.1201745 1.1949163 -0.1832289 @ -0.000011652 0.000001693 0.000000817 -0.000002979 -0.000012613 0.000011284 0.000001292 0.000028004 -0.000032842 -0.000021721 -0.000009286 0.000010886 -0.000027509 0.000017317 -0.000029001 0.000027963 -0.000000023 -0.000022430 -0.000033777 0.000006700 0.000011052 -0.000009950 0.000027938 0.000034026 -0.000040398 -0.000011283 -0.000048371 -0.000000504 0.000001074 -0.000007218 -0.000011101 0.000000414 0.000007997 0.000064109 -0.000043603 0.000015544 0.000001968 0.000006536 0.000007522 0.000002447 0.000004012 -0.000011915 0.000008525 -0.000005440 0.000000250 0.000010571 0.000001787 -0.000004924 0.000024429 0.000031767 -0.000018654 0.000000218 -0.000003617 0.000005612 -0.000000675 -0.000001186 0.000000479 0.000016129 -0.000048390 0.000049548 -0.000018895 0.000001911 -0.000002972 -0.000008438 0.000002341 0.000004753 -0.000000417 0.000006330 0.000004507 0.000035620 -0.000001443 -0.000001135 -0.000000882 -0.000006873 0.000001988 0.000001315 0.000000556 0.000003152 -0.000003638 -0.000003516 0.000001251 0.000005273 -0.000000745 -0.000001381 0.000000298 -0.000000728 0.000005193 0.000000153 0.000002708 0.000000955 0.000000150 -0.000003114 0.000002668 0.000002101 0.000004583 -0.000001160 0.000001480 0.000002855 0.000003292 -0.000004084 0.000007758 0.000003133 -0.000007422 -0.000004423 -0.000003906 331.64589999999976 AuxInfo=1/0/N:23,18,19,13,14,21,22,15,16,10,24,11,9,12,8,17,20,1,7,6,2,4,3,5/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,24.1/rA:35ClOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s8;s8;s6;s7s9;s10;s10;s11;s11;s2s4s9;s13;s14;s3s5s12;s15;s16;s18s19;s1s21s22;s13;s14;s15;s16;s18;s19;s21;s22;s23;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000178898 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H11ClN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.64589999999976 0 1 AuxInfo=1/0/N:23,18,19,13,14,21,22,15,16,10,24,11,9,12,8,17,20,1,7,6,2,4,3,5/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,24.1/rA:35ClOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s8;s8;s6;s7s9;s10;s10;s11;s11;s2s4s9;s13;s14;s3s5s12;s15;s16;s18s19;s1s21s22;s13;s14;s15;s16;s18;s19;s21;s22;s23;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25240.inp" -scrdir="/scratch/" chk=000178898-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 000178898 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000084 0.000026 0.022609 0.006220 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.523740e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2039.4387732022 270 632 270 88 88 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 35 35 35 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 0 331.64589999999976 AuxInfo=1/0/N:23,18,19,13,14,21,22,15,16,10,24,11,9,12,8,17,20,1,7,6,2,4,3,5/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,24.1/rA:35ClOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s8;s8;s6;s7s9;s10;s10;s11;s11;s2s4s9;s13;s14;s3s5s12;s15;s16;s18s19;s1s21s22;s13;s14;s15;s16;s18;s19;s21;s22;s23;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.003184 0.000000 9.185004 5.675395 0.000000 10.558638 2.322134 4.408737 0.000000 10.316584 4.127785 2.326919 3.093810 0.000000 6.056265 4.350046 4.133906 4.569027 4.558237 0.000000 6.784026 4.666318 2.795680 4.375084 3.589661 1.393014 0.000000 7.060217 3.074046 4.615073 3.635196 4.394277 1.404764 2.329841 0.000000 8.261932 2.398043 3.735337 2.430289 3.096421 2.239243 2.316808 1.413009 0.000000 7.047269 3.301133 6.066752 4.342327 5.717970 2.538468 3.732031 1.481851 2.635351 0.000000 4.617241 5.605152 5.161869 5.976559 5.883319 1.439510 2.419469 2.576179 3.656591 3.147856 0.000000 8.060338 3.673457 2.390015 3.124999 2.425883 2.176768 1.362503 2.274591 1.436578 3.732937 3.531408 0.000000 6.604832 4.503531 6.762442 5.188451 6.757014 3.133198 4.386271 2.510861 3.692156 1.422615 3.319959 4.607872 0.000000 7.852702 3.023425 7.003221 4.733049 6.237853 3.682824 4.797058 2.527001 3.350967 1.419335 4.257003 4.614547 2.451521 0.000000 4.104124 6.787627 5.188592 6.798472 6.426798 2.450464 2.845775 3.751766 4.624956 4.412256 1.415092 4.147965 4.326846 5.617363 0.000000 4.105007 5.930184 6.428936 6.768600 6.866814 2.485311 3.645843 3.143367 4.422244 3.168778 1.414726 4.600984 3.303069 3.939376 2.457915 0.000000 9.643794 1.404953 4.449245 1.250161 3.158456 3.686230 3.726596 2.604374 1.479215 3.306648 5.074059 2.586237 4.357375 3.616908 6.063319 5.719699 0.000000 7.033377 5.275811 8.158467 6.196947 8.033573 4.489616 5.780196 3.807904 4.945532 2.457892 4.495109 5.972544 1.409958 2.828937 5.466471 4.142276 5.391712 0.000000 8.209202 4.091330 8.360342 5.825554 7.605333 4.887158 6.097040 3.818219 4.698229 2.454224 5.221458 5.978793 2.823750 1.412072 6.531407 4.659973 4.817267 2.446351 0.000000 9.237408 4.336061 1.396466 3.285713 1.251782 3.600426 2.478535 3.717559 2.609885 5.145493 4.863112 1.481842 6.040196 5.908100 5.269280 5.975887 3.186277 7.391655 7.286130 0.000000 2.792584 8.031711 6.479076 8.174371 7.789317 3.746022 4.220644 4.973861 5.967723 5.393464 2.444228 5.539600 5.115186 6.506843 1.409623 2.836377 7.400591 6.026480 7.239673 6.636282 0.000000 2.791450 7.320293 7.512158 8.149014 8.158562 3.768682 4.798355 4.531049 5.811818 4.430255 2.442998 5.887831 4.278129 5.124684 2.833775 1.410553 7.121136 4.850009 5.604265 7.212487 2.461166 0.000000 7.831554 5.110645 8.873686 6.480355 8.409982 5.218504 6.514441 4.321946 5.360884 2.840198 5.324880 6.557343 2.448292 2.451857 6.471792 4.750707 5.590039 1.415074 1.413944 7.939052 7.032862 5.483551 0.000000 1.820516 8.241258 7.515609 8.748493 8.543566 4.235788 5.007951 5.265789 6.444315 5.378238 2.796755 6.258329 5.071826 6.279508 2.428626 2.430386 7.836062 5.735967 6.820679 7.476215 1.408994 1.408454 6.580271 0.000000 6.233586 5.090180 6.375893 5.330997 6.723506 2.947852 4.075397 2.720088 3.826383 2.184343 3.013438 4.461028 1.095580 3.444835 3.715484 3.331218 4.647607 2.173894 3.919269 5.859276 4.514547 4.198285 3.439834 4.698066 0.000000 8.413729 2.475776 6.815219 4.513012 5.759842 3.909119 4.820220 2.739185 3.214842 2.174582 4.649504 4.466594 3.440035 1.093051 6.041261 4.384716 3.330572 3.921901 2.180713 5.609193 6.999670 5.629913 3.444408 6.806233 4.345401 0.000000 4.973482 6.871397 4.431189 6.520471 5.963086 2.652444 2.549824 3.969153 4.552869 4.858927 2.171460 3.819021 4.813730 6.143871 1.092830 3.441490 5.955287 6.054576 7.154324 4.740591 2.181022 3.926297 7.121244 3.427218 4.081671 6.514094 0.000000 4.960189 5.312982 6.734702 6.490373 6.798056 2.732564 3.980032 2.916339 4.208533 2.662808 2.185413 4.669955 3.077619 3.092284 3.450602 1.092611 5.347107 3.775368 3.781947 6.065027 3.928784 2.168788 4.083284 3.420219 3.459582 3.477747 4.345699 0.000000 7.009162 6.270390 8.806893 6.985834 8.870020 5.195446 6.457814 4.681487 5.816480 3.447695 5.031873 6.744236 2.172005 3.924076 5.791257 4.703862 6.284297 1.095177 3.440627 8.154895 6.189854 5.178587 2.181497 5.892812 2.497852 5.016995 6.365529 4.517226 0.000000 8.995241 4.430228 9.138542 6.396455 8.173526 5.797740 6.956565 4.696985 5.441606 3.443496 6.151751 6.755235 3.919068 2.172404 7.498369 5.494864 5.394693 3.440487 1.095323 7.985896 8.178166 6.386355 2.179844 7.673588 5.014581 2.507131 8.144069 4.523666 4.348465 0.000000 2.924198 8.956139 6.827758 8.908086 8.383337 4.626646 4.889784 5.901540 6.795900 6.386896 3.438916 6.223450 6.034491 7.551700 2.178247 3.929663 8.226562 6.933475 8.282259 7.186004 1.093341 3.449268 8.011631 2.178625 5.323299 8.050762 2.522704 5.021998 6.995042 9.239439 0.000000 2.922717 7.804938 8.492963 8.867386 8.980766 4.658774 5.753503 5.234140 6.552660 4.908373 3.437213 6.763845 4.749479 5.351468 3.927032 2.177728 7.778756 5.050999 5.613481 8.106409 3.449374 1.093338 5.474342 2.178236 4.848331 5.852485 5.019502 2.501509 5.355244 6.267657 4.348523 0.000000 8.374658 6.025297 9.961579 7.432328 9.471665 6.289817 7.599072 5.417467 6.438872 3.935727 6.306908 7.649995 3.440741 3.444369 7.405323 5.630884 6.587892 2.181217 2.181146 9.024514 7.850162 6.196786 1.095530 7.290269 4.344001 4.350332 8.091766 4.967331 2.514732 2.513961 8.804322 6.044503 0.000000 10.961413 0.996419 6.257979 2.381575 4.532378 5.294023 5.545176 4.008257 3.250099 4.129808 6.565566 4.455414 5.219660 3.748038 7.721910 6.896320 1.961430 5.862533 4.607878 4.921717 8.979559 8.279027 5.605822 9.203314 5.814413 3.222630 7.759600 6.261413 6.816816 4.812514 9.889072 8.742863 6.425279 0.000000 10.083085 6.224059 0.995995 4.833847 2.393748 5.097525 3.757315 5.510502 4.514208 6.959783 6.130560 3.244697 7.703366 7.822698 6.134282 7.375776 5.027487 9.089654 9.192734 1.955202 7.390756 8.452955 9.762997 8.442124 7.339544 7.554196 5.351839 7.653307 9.753155 9.924925 7.688075 9.423752 10.849574 6.709559 0.000000 C17H11ClN2O4 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 0 331.64589999999976 AuxInfo=1/0/N:23,18,19,13,14,21,22,15,16,10,24,11,9,12,8,17,20,1,7,6,2,4,3,5/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,24.1/rA:35ClOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s8;s8;s6;s7s9;s10;s10;s11;s11;s2s4s9;s13;s14;s3s5s12;s15;s16;s18s19;s1s21s22;s13;s14;s15;s16;s18;s19;s21;s22;s23;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2947391 0.1468165 0.1034754 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= 14535 NPrTT= 75227 LenC2= 12325 LenP2D= 39269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.62D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 253 254 254 254 254 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1523.00909306032 -1522.46485022479 0.544242835525 -1523.07959923613 -0.614749011343 -1523.31486114467 -0.235261908532 -1523.42053355317 -0.105672408506 -1523.44819032526 -0.027656772088 -1523.44990193971 -0.001711614445 -1523.45076770726 -0.000865767559 -1523.45084673704 -0.000079029774 -1523.45086291858 -0.000016181538 -1523.45093217085 -0.000069252269 -1523.45093440751 -0.000002236662 -1523.45093297308 0.000001434424 -1523.45093600914 -0.000003036053 -1523.45093629098 -0.000000281839 -1523.45093629726 -0.000000006281 -1523.45093629816 -0.000000000900 -1523.45093629824 -0.000000000084 -1523.45093629819 0.000000000050 -1523.45093630 19 1.517228891449e+03 -7.654061866684e+03 2.573943265735e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241000 IEndB= 241000 NGot= 402653184 MDV= 402501995 LenX= 402501995 LenY= 402428654 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652560 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= 750000000 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 6.95D+02 1.56D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 2.68D+02 3.28D+00. 105 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.30D+00 1.37D-01. 105 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 2.34D-03 4.37D-03. 96 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 5.53D-07 5.28D-05. 26 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 8.20D-11 7.95D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 1.87D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 545 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.981 12.091 249.028 13.835 -23.446 130.699 570.328 26.367 466.388 43.440 -84.023 272.004 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5381.300S 2017-09-12T21:02:00.000+02:00 -100.71571 -18.81753 -18.81361 -18.77193 -18.77107 -14.11444 -14.05522 -10.05068 -10.04811 -9.98509 -9.98501 -9.98131 -9.96675 -9.94847 -9.94640 -9.94115 -9.94024 -9.93940 -9.93735 -9.92984 -9.92784 -9.92662 -9.92591 -9.92559 -9.19471 -7.02051 -7.00676 -7.00632 -1.02373 -1.02117 -0.99934 -0.94288 -0.94019 -0.83761 -0.81433 -0.80330 -0.77183 -0.76110 -0.71217 -0.70067 -0.69574 -0.69272 -0.64637 -0.62653 -0.58768 -0.58636 -0.56764 -0.56523 -0.54075 -0.53227 -0.50888 -0.48570 -0.47132 -0.46025 -0.45395 -0.44817 -0.43050 -0.42749 -0.42023 -0.41695 -0.41612 -0.41176 -0.40754 -0.40147 -0.39392 -0.38919 -0.38275 -0.36814 -0.36071 -0.35301 -0.34556 -0.34259 -0.33737 -0.33015 -0.32175 -0.31287 -0.28389 -0.28125 -0.28072 -0.27752 -0.26874 -0.26218 -0.25900 -0.24707 -0.24429 -0.23815 -0.23119 -0.22509 -0.09761 -0.09257 -0.07015 -0.06308 -0.05505 -0.04866 -0.02636 -0.02121 0.02727 0.03796 0.04581 0.06616 0.06828 0.08062 0.08209 0.10874 0.11270 0.11630 0.12261 0.12476 0.12600 0.13282 0.13746 0.14338 0.15040 0.15526 0.15877 0.16421 0.18230 0.18467 0.19723 0.20135 0.20619 0.22457 0.23297 0.23664 0.24243 0.24729 0.25516 0.26737 0.27006 0.27304 0.28078 0.28588 0.29166 0.29496 0.30103 0.30470 0.31472 0.31812 0.32168 0.32828 0.33279 0.33635 0.34161 0.34671 0.35109 0.35426 0.35707 0.36042 0.36540 0.37163 0.37730 0.38449 0.39241 0.39731 0.39874 0.40099 0.41132 0.41832 0.42196 0.42797 0.43743 0.44212 0.44702 0.45570 0.46326 0.46774 0.47949 0.48483 0.49343 0.49786 0.51493 0.53026 0.54365 0.54868 0.56615 0.57034 0.59106 0.59774 0.60007 0.60253 0.60673 0.61354 0.61772 0.62313 0.62571 0.63818 0.65510 0.66223 0.66956 0.67445 0.68122 0.69796 0.70553 0.72621 0.73776 0.74995 0.76474 0.77259 0.77545 0.79894 0.80774 0.82202 0.83446 0.86296 0.86855 0.87416 0.88905 0.89997 0.90338 0.91896 0.93902 0.94391 0.96070 0.96303 0.96733 0.97756 1.00180 1.01223 1.02172 1.03966 1.06863 1.07471 1.08918 1.10005 1.12021 1.13881 1.15431 1.17224 1.18871 1.20598 1.24283 1.26154 1.34022 1.35677 1.43096 1.48301 1.49076 1.50842 1.56881 1.59989 1.68536 1.75159 5.86269 5.89427 5.89761 8.79437 22.22826 22.28584 22.42028 22.48893 22.49543 22.52636 22.53676 22.54682 22.57130 22.59603 22.60712 22.65371 22.66218 22.67333 22.74369 22.74748 22.75869 31.47722 31.52169 41.44163 41.45157 41.52836 41.54879 217.69610 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 Cl O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.042583 -0.424267 -0.400584 -0.213639 -0.224580 -0.334584 -0.021373 0.262724 -0.026152 0.299124 0.445587 -0.028277 -0.356256 -0.362736 -0.369236 -0.316708 0.096175 -0.227788 -0.236973 0.128983 -0.190630 -0.197692 -0.233662 -0.123313 0.255591 0.278297 0.288965 0.276099 0.235535 0.234615 0.262155 0.260948 0.235908 0.384440 0.385889 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 Cl O O O O N N C C C C C C C C C C C C C C C C C -0.042583 -0.039827 -0.014696 -0.213639 -0.224580 -0.334584 -0.021373 0.262724 -0.026152 0.299124 0.445587 -0.028277 -0.100665 -0.084440 -0.080271 -0.040610 0.096175 0.007747 -0.002358 0.128983 0.071525 0.063256 0.002247 -0.123313 0.00000 9.24216854e-01 1.36430817e+00 -2.48112376e-02 3.10980721e+02 1.20906387e+01 2.49028437e+02 1.38352423e+01 -2.34462566e+01 1.30699040e+02 -5.9841 -0.6892 0.0017 0.0018 0.0020 3.1839 22.0377 32.5056 36.8215 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0067 32.5048 36.8098 45.3145 51.3584 65.7998 69.2684 98.1564 127.1462 134.2854 162.2903 171.5235 210.3365 224.6338 243.0740 266.5776 290.2165 321.8505 355.1727 376.4503 404.6419 411.1595 418.6443 435.2072 484.9190 487.3711 521.2783 545.9498 572.2175 589.7519 613.6599 618.5077 636.1737 644.4996 654.0306 674.7332 686.5061 701.8900 706.2157 710.6695 738.6940 760.4811 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