Gaussian 09 GINC-KIMIK2023 CBGUSER 000193873 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.14339999999987 0 1 AuxInfo=1/0/N:18,8,9,15,16,13,14,6,7,17,10,12,11,5,4,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:35OOO1O1NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;;s1s3s10;s2s10;s10;s12;s13;s14s15;s2s4;s17;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20020.inp" -scrdir="/scratch/" chk=000193873.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000193873 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 13 13 14 14 15 15 16 17 18 18 18 7 11 12 17 11 17 6 8 9 7 19 20 21 22 23 24 25 26 27 28 11 12 13 14 15 29 16 30 16 31 32 18 33 34 35 1.4628 1.3764 1.3857 1.4184 1.2152 1.1983 1.4975 1.4934 1.4928 1.5342 1.1114 1.1125 1.1023 1.1052 1.1018 1.1 1.1019 1.1022 1.0997 1.1021 1.4748 1.4087 1.4091 1.4029 1.3928 1.0954 1.3929 1.0888 1.4035 1.089 1.0915 1.4804 1.102 1.0994 1.1102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 6 6 8 5 5 5 7 7 19 1 1 1 6 6 21 5 5 5 23 23 24 5 5 5 26 26 27 11 11 12 1 1 3 2 2 10 10 10 15 12 12 16 13 13 16 14 14 15 2 2 4 17 17 17 33 33 34 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 18 18 18 11 17 8 9 9 7 19 20 19 20 20 6 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 13 13 3 10 10 10 14 14 15 29 29 16 30 30 16 31 31 15 32 32 4 18 18 33 34 35 34 35 35 117.7613 121.163 110.8498 110.9488 110.3986 106.5983 110.9681 114.095 109.159 110.0111 105.9731 108.5849 109.2572 101.4463 113.0321 112.9255 110.8939 109.3299 114.9211 108.732 108.0525 107.1756 108.3586 108.8921 114.9908 108.9872 108.2174 106.9272 108.531 121.4457 120.802 117.748 120.8881 110.4182 128.692 121.3669 116.2406 122.1446 120.7119 118.8258 120.462 118.6569 119.5548 121.7883 120.3001 119.9348 119.765 120.4357 119.7769 119.7868 120.4524 107.1101 132.3569 112.7316 111.6499 108.8029 108.9374 106.4025 108.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 17 17 12 12 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 5 5 5 19 19 19 20 20 20 12 12 13 13 11 11 13 13 11 11 12 12 2 2 10 10 10 10 29 29 12 12 30 30 13 13 31 31 2 2 2 4 4 4 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 7 7 7 11 11 12 12 17 17 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 6 21 22 3 10 10 14 4 18 7 19 20 7 19 20 23 24 25 23 24 25 26 27 28 26 27 28 1 21 22 1 21 22 1 21 22 1 3 1 3 2 14 2 14 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 33 34 35 33 34 35 -78.9899 44.7005 161.8412 -1.3579 179.0707 66.1866 -119.4156 21.8709 -161.0056 -90.438 150.8125 31.1946 146.5251 27.7757 -91.8423 56.5892 -65.0859 173.2941 179.9434 58.2683 -63.3517 -177.941 60.4535 -61.6332 58.7623 -62.8432 175.0701 -169.7783 68.8195 -58.0914 -49.8533 -171.2555 61.8337 66.0322 -55.37 177.7191 178.0391 -1.4897 -1.188 179.2833 -4.6167 -178.681 174.6331 0.5688 178.7894 -1.0248 -0.4654 179.7203 -174.5675 5.4046 -0.2171 179.755 0.0221 179.9842 179.8333 -0.2046 -0.2483 -179.9563 179.7803 0.0723 0.3462 -179.9458 -179.6159 0.0921 -27.25 -150.2658 90.5297 149.3939 26.3781 -92.8264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 210 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= 10153 NPrTT= 51789 LenC2= 8955 LenP2D= 28634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.44D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00161 0.00325 0.00466 0.00477 0.00725 0.00874 0.01652 0.01698 0.01900 0.01918 0.02016 0.02064 0.02075 0.02097 0.02114 0.02125 0.02135 0.02145 0.03964 0.04786 0.05073 0.05430 0.05587 0.05723 0.06538 0.06818 0.07049 0.07217 0.07291 0.07421 0.07938 0.08789 0.11525 0.12212 0.13444 0.15439 0.15945 0.15998 0.16000 0.16000 0.16001 0.16003 0.16017 0.16028 0.16163 0.16191 0.16554 0.16833 0.18042 0.18802 0.19203 0.21997 0.22365 0.23137 0.23448 0.24157 0.24955 0.24996 0.25237 0.25438 0.27669 0.29185 0.29226 0.30887 0.32304 0.32507 0.32593 0.33141 0.33203 0.33335 0.33441 0.33448 0.33463 0.33513 0.33541 0.33640 0.33701 0.33819 0.34158 0.34244 0.34578 0.34659 0.34944 0.34973 0.35876 0.37979 0.38627 0.40893 0.41736 0.43465 0.45208 0.46007 0.46883 0.47755 0.51146 0.57635 0.88246 1.05260 RFO step: Lambda=-1.28751267D-07. 1 2 3 0.00235817 0.00000262 0.00000000 0.00000155 0.00000010 0.00000010 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 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 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 2.81862 2.64417 2.68010 2.70903 2.37737 2.34494 2.79768 2.79364 2.78947 2.91317 2.08755 2.10824 2.08419 2.07859 2.08481 2.11437 2.08785 2.08867 2.11509 2.08677 2.81965 2.69392 2.68816 2.66311 2.65974 2.06475 2.66424 2.06723 2.67417 2.06858 2.06969 2.84358 2.08193 2.07806 2.08793 2.02836 2.09123 1.97361 1.98427 1.95613 1.91328 1.90226 1.96667 1.89724 1.90937 1.87351 1.92160 1.90128 1.82920 1.94343 1.93693 1.92784 1.92725 1.96918 1.91313 1.87935 1.88353 1.88896 1.90992 1.98202 1.91814 1.88075 1.88281 1.88736 2.12968 2.09576 2.05707 2.13287 1.94422 2.20586 2.14342 2.02553 2.11260 2.11753 2.05928 2.10634 2.09529 2.06702 2.12087 2.09097 2.09317 2.09904 2.09274 2.08936 2.10105 2.14217 1.90281 2.23812 1.93845 1.92235 1.87652 1.93186 1.88320 1.91004 -1.51413 0.62164 2.68498 -0.05442 3.10889 1.09161 -2.11102 0.23566 -2.91902 -1.44504 2.76355 0.68577 2.58176 0.50716 -1.57062 0.90321 -1.20080 2.97606 -3.10927 1.06990 -1.03643 -3.02796 1.15310 -0.96345 0.99004 -1.11210 3.05455 3.10222 0.99152 -1.16376 -1.10328 3.06921 0.91393 0.93753 -1.17316 2.95474 -3.05678 0.10764 0.12530 -2.99347 -0.00648 -3.08407 3.09549 0.01790 3.08860 -0.04487 -0.01417 3.13555 -3.08876 0.05609 -0.00704 3.13781 -0.00042 -3.13840 3.13283 -0.00514 -0.00807 3.14085 3.13017 -0.00410 0.01176 -3.13720 -3.13346 0.00076 -0.69906 -2.84566 1.35756 2.42852 0.28192 -1.79804 0.00000 0.00007 0.00007 -0.00004 -0.00003 0.00014 -0.00004 0.00006 0.00005 0.00001 -0.00001 0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00008 0.00004 0.00002 0.00001 0.00002 0.00000 0.00003 0.00000 0.00003 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00007 0.00002 -0.00001 -0.00002 0.00003 0.00004 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00004 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 -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 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00006 0.00005 0.00018 0.00012 -0.00006 -0.00006 -0.00022 0.00002 0.00005 0.00002 0.00001 0.00018 0.00005 -0.00001 0.00003 0.00004 0.00001 0.00000 0.00004 0.00005 0.00010 0.00005 0.00009 0.00002 0.00005 -0.00002 0.00009 -0.00001 0.00005 0.00002 0.00002 -0.00002 0.00004 0.00002 -0.00003 -0.00007 -0.00006 -0.00005 -0.00036 -0.00005 0.00066 -0.00012 -0.00004 -0.00011 -0.00036 -0.00006 -0.00036 -0.00003 0.00005 0.00007 0.00025 0.00001 0.00012 -0.00008 0.00000 -0.00002 -0.00010 0.00007 0.00006 -0.00009 0.00005 0.00004 -0.00004 -0.00001 -0.00009 0.00016 -0.00007 0.00003 -0.00006 0.00003 -0.00019 0.00011 0.00008 0.00002 0.00001 -0.00003 -0.00003 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00004 -0.00006 0.00002 -0.00001 0.00011 0.00007 -0.00013 -0.00007 0.00002 -0.00117 -0.00133 -0.00131 0.00061 0.00046 0.00169 0.00161 0.00014 0.00016 0.00139 0.00121 0.00138 0.00184 0.00165 0.00182 0.00122 0.00121 0.00117 0.00062 0.00062 0.00058 -0.00079 -0.00082 -0.00077 -0.00035 -0.00038 -0.00034 0.00018 0.00041 0.00017 0.00035 0.00059 0.00035 0.00002 0.00026 0.00001 -0.00239 -0.00254 -0.00271 -0.00286 -0.00047 -0.00040 -0.00016 -0.00008 0.00038 0.00041 0.00007 0.00010 0.00009 0.00012 0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00003 0.00007 0.00007 0.00004 0.00004 -0.00007 -0.00007 -0.00006 -0.00006 -0.00115 -0.00106 -0.00119 -0.00114 -0.00104 -0.00118 0.00002 0.00013 0.00000 -0.00007 -0.00001 0.00009 0.00002 0.00012 0.00008 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00010 0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00004 0.00004 -0.00003 -0.00003 -0.00005 -0.00008 -0.00005 -0.00008 0.00001 -0.00005 0.00000 -0.00006 0.00008 0.00003 0.00001 0.00001 0.00000 0.00012 -0.00012 0.00009 -0.00009 -0.00010 -0.00003 -0.00001 0.00000 0.00006 0.00009 -0.00009 -0.00006 -0.00007 0.00007 0.00006 0.00009 -0.00001 0.00001 0.00000 -0.00008 0.00003 0.00005 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00009 -0.00010 0.00008 -0.00003 0.00000 0.00015 0.00058 0.00043 0.00040 -0.00004 -0.00013 0.00049 0.00059 -0.00091 -0.00083 -0.00011 -0.00018 -0.00015 0.00000 -0.00006 -0.00004 -0.00006 0.00003 -0.00005 -0.00021 -0.00012 -0.00020 -0.00028 -0.00027 -0.00030 -0.00015 -0.00013 -0.00016 -0.00025 -0.00018 -0.00005 -0.00023 -0.00016 -0.00003 -0.00016 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-0.00003 -0.00002 0.00004 -0.00002 0.00003 -0.00006 0.00003 -0.00010 0.00001 0.00015 -0.00016 -0.00007 0.00018 -0.00059 -0.00090 -0.00091 0.00057 0.00033 0.00217 0.00220 -0.00077 -0.00067 0.00129 0.00104 0.00123 0.00184 0.00159 0.00178 0.00116 0.00125 0.00112 0.00041 0.00050 0.00037 -0.00107 -0.00109 -0.00108 -0.00050 -0.00051 -0.00050 -0.00007 0.00023 0.00012 0.00012 0.00043 0.00032 -0.00014 0.00017 0.00006 -0.00251 -0.00276 -0.00284 -0.00310 -0.00043 -0.00046 -0.00010 -0.00013 0.00043 0.00048 0.00011 0.00016 0.00003 0.00006 0.00004 0.00007 -0.00001 -0.00001 -0.00006 -0.00005 0.00006 0.00009 0.00003 0.00006 -0.00007 -0.00011 -0.00008 -0.00011 -0.00361 -0.00335 -0.00366 -0.00351 -0.00325 -0.00356 2.81859 2.64434 2.68029 2.70907 2.37730 2.34497 2.79748 2.79378 2.78960 2.91318 2.08755 2.10843 2.08425 2.07858 2.08483 2.11440 2.08783 2.08864 2.11511 2.08680 2.81986 2.69398 2.68823 2.66311 2.65979 2.06473 2.66431 2.06723 2.67423 2.06860 2.06971 2.84361 2.08201 2.07805 2.08787 2.02825 2.09108 1.97351 1.98383 1.95609 1.91389 1.90214 1.96658 1.89721 1.90904 1.87347 1.92125 1.90125 1.82936 1.94337 1.93727 1.92776 1.92727 1.96907 1.91311 1.87933 1.88350 1.88913 1.90988 1.98187 1.91813 1.88087 1.88284 1.88744 2.12958 2.09593 2.05700 2.13282 1.94419 2.20595 2.14321 2.02564 2.11270 2.11753 2.05930 2.10633 2.09524 2.06705 2.12089 2.09101 2.09316 2.09901 2.09272 2.08940 2.10104 2.14220 1.90275 2.23816 1.93835 1.92236 1.87667 1.93171 1.88313 1.91021 -1.51472 0.62075 2.68407 -0.05385 3.10922 1.09379 -2.10882 0.23489 -2.91970 -1.44375 2.76459 0.68700 2.58360 0.50875 -1.56884 0.90437 -1.19955 2.97718 -3.10886 1.07040 -1.03606 -3.02903 1.15201 -0.96452 0.98954 -1.11261 3.05404 3.10214 0.99175 -1.16364 -1.10316 3.06964 0.91424 0.93739 -1.17299 2.95480 -3.05929 0.10488 0.12245 -2.99657 -0.00692 -3.08453 3.09539 0.01777 3.08904 -0.04439 -0.01405 3.13571 -3.08873 0.05615 -0.00700 3.13788 -0.00044 -3.13841 3.13277 -0.00520 -0.00801 3.14094 3.13020 -0.00404 0.01169 -3.13731 -3.13354 0.00065 -0.70267 -2.84901 1.35390 2.42501 0.27867 -1.80160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000022 0.008325 0.002359 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.520349e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 13 13 14 14 15 15 16 17 18 18 18 7 11 12 17 11 17 6 8 9 7 19 20 21 22 23 24 25 26 27 28 11 12 13 14 15 29 16 30 16 31 32 18 33 34 35 1.4916 1.3992 1.4183 1.4336 1.2581 1.2409 1.4805 1.4783 1.4761 1.5416 1.1047 1.1156 1.1029 1.0999 1.1032 1.1189 1.1048 1.1053 1.1193 1.1043 1.4921 1.4256 1.4225 1.4093 1.4075 1.0926 1.4099 1.0939 1.4151 1.0946 1.0952 1.5048 1.1017 1.0997 1.1049 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 12 6 6 8 5 5 5 7 7 19 1 1 1 6 6 21 5 5 5 23 23 24 5 5 5 26 26 27 11 11 12 1 1 3 2 2 10 10 10 15 12 12 16 13 13 16 14 14 15 2 2 4 17 17 17 33 33 34 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 18 18 18 11 17 8 9 9 7 19 20 19 20 20 6 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 13 13 3 10 10 10 14 14 15 29 29 16 30 30 16 31 31 15 32 32 4 18 18 33 34 35 34 35 35 116.2167 119.8187 113.0793 113.6901 112.0782 109.6231 108.9914 112.6822 108.704 109.399 107.3445 110.0996 108.9353 104.8053 111.3503 110.9778 110.4569 110.4232 112.8257 109.6141 107.6789 107.9186 108.2296 109.4302 113.5614 109.9016 107.7593 107.8773 108.1375 122.0214 120.0781 117.8615 122.2044 111.3957 126.3867 122.8087 116.0541 121.0432 121.3257 117.9883 120.6844 120.051 118.4318 121.517 119.8037 119.93 120.2659 119.9054 119.7118 120.3815 122.7371 109.0228 128.2351 111.0651 110.1425 107.5166 110.6874 107.8996 109.4372 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 17 17 12 12 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 5 5 5 19 19 19 20 20 20 12 12 13 13 11 11 13 13 11 11 12 12 2 2 10 10 10 10 29 29 12 12 30 30 13 13 31 31 2 2 2 4 4 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 7 7 7 11 11 12 12 17 17 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 6 21 22 3 10 10 14 4 18 7 19 20 7 19 20 23 24 25 23 24 25 26 27 28 26 27 28 1 21 22 1 21 22 1 21 22 1 3 1 3 2 14 2 14 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 33 34 35 33 34 -86.7535 35.6175 153.8378 -3.1178 178.1264 62.5448 -120.9524 13.5021 -167.2478 -82.7946 158.3398 39.2917 147.9238 29.0583 -89.9899 51.7504 -68.8007 170.5154 -178.1483 61.3006 -59.3833 -173.4891 66.0676 -55.2015 56.725 -63.7184 175.0126 177.7438 56.8098 -66.6787 -63.2133 175.8527 52.3641 53.7166 -67.2174 169.2941 -175.1405 6.1673 7.179 -171.5132 -0.3714 -176.7042 177.3582 1.0255 176.9639 -2.5708 -0.8117 179.6536 -176.9727 3.2138 -0.4034 179.7831 -0.0243 -179.817 179.4979 -0.2948 -0.4622 179.9575 179.3454 -0.2349 0.6741 -179.7486 -179.5339 0.0434 -40.0532 -163.044 77.7827 139.1438 16.153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.14339999999987 AuxInfo=1/0/N:18,8,9,15,16,13,14,6,7,17,10,12,11,5,4,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:35OOO1O1NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;;s1s3s10;s2s10;s10;s12;s13;s14s15;s2s4;s17;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.254094 0.000000 2.255845 2.773254 0.000000 4.507779 2.273946 3.001369 0.000000 3.714063 7.036905 4.350833 6.361820 0.000000 2.433943 5.695653 3.141051 5.051046 1.497459 0.000000 1.462834 5.254738 2.693589 5.257229 2.430758 1.534170 0.000000 4.509248 7.159423 4.455884 6.473539 1.493393 2.462617 3.198116 0.000000 4.774971 8.058471 5.520631 7.061023 1.492763 2.463565 3.690867 2.452059 0.000000 2.342243 2.436599 2.427500 3.279520 5.796059 4.357322 3.712237 6.385831 6.747317 0.000000 1.376439 2.902058 1.215249 3.324773 4.476163 3.105614 2.431091 4.951552 5.562491 1.474822 0.000000 3.666460 1.385748 2.980344 2.779007 6.904028 5.466749 4.931611 7.310041 7.853331 1.408718 2.515417 0.000000 2.677892 3.695343 3.660448 4.440635 6.248795 4.842974 4.135883 7.094013 7.067361 1.409100 2.507790 2.412144 0.000000 4.800000 2.368010 4.380635 3.688491 8.175415 6.710527 6.163953 8.667430 9.050770 2.460802 3.812518 1.402884 2.811837 0.000000 4.069933 4.158244 4.854205 5.052443 7.611026 6.192779 5.526360 8.469838 8.358587 2.435158 3.786942 2.776748 1.392767 2.427088 0.000000 4.947435 3.642145 5.142371 4.741419 8.473303 7.008569 6.399782 9.171166 9.264469 2.820547 4.295211 2.404680 2.425323 1.392905 1.403529 0.000000 4.477789 1.418416 2.628245 1.198332 6.570876 5.301965 5.221242 6.544757 7.479246 3.143356 3.142119 2.442635 4.472161 3.473383 5.102878 4.698453 0.000000 5.286665 2.332150 3.107249 2.453137 6.932452 5.870673 5.754202 6.588290 7.945308 4.290840 3.987212 3.631916 5.684225 4.647896 6.378154 5.943665 1.480363 0.000000 2.596444 5.958556 3.711987 5.164117 2.160721 1.111402 2.169810 3.382681 2.521870 4.354663 3.383247 5.520808 4.585121 6.629369 5.850939 6.758871 5.606595 6.400828 0.000000 2.739934 5.063760 2.608041 4.167389 2.200052 1.112489 2.181608 2.592366 3.040201 4.152947 2.890090 5.040518 4.903231 6.333259 6.207098 6.822754 4.456684 4.964834 1.775764 0.000000 2.102008 5.139500 2.483472 5.355677 2.786364 2.211761 1.102257 3.035093 4.230085 4.012299 2.617848 5.060036 4.669593 6.365702 6.041505 6.769492 5.103052 5.363280 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2.472918 6.869005 6.054728 5.951876 6.309615 7.918053 4.435818 4.199117 3.723625 5.830371 4.715826 6.512241 6.042581 1.504758 0.000000 2.745219 6.320526 4.108208 5.242949 2.115788 1.104685 2.165413 3.381594 2.523800 4.698680 3.696095 5.882177 4.921247 6.993353 6.202715 7.134483 5.889793 6.774797 0.000000 2.684031 5.112577 2.873141 3.886256 2.170313 1.115634 2.182565 2.635025 3.025742 4.140481 2.946742 5.038092 4.865287 6.307926 6.168387 6.794867 4.446419 5.138519 1.788792 0.000000 2.123384 5.177485 2.400883 5.107446 2.717824 2.197926 1.102908 2.902030 4.162552 4.017209 2.573693 5.068424 4.703593 6.381458 6.094772 6.817359 5.068570 5.533589 3.093852 2.584263 0.000000 2.067138 6.252357 3.733271 6.074117 2.789760 2.190994 1.099941 3.724262 3.894773 4.431805 3.289172 5.756136 4.577652 6.889798 5.937759 6.968927 6.262897 7.008443 2.465675 3.098915 1.809493 0.000000 4.069703 6.248129 3.564549 5.641104 2.130921 2.674295 2.855304 1.103231 3.407989 5.732356 4.249243 6.530258 6.629573 7.927022 8.008181 8.580114 5.675861 5.713370 3.738968 2.778437 2.226324 3.490119 0.000000 4.873358 6.707773 4.349045 5.470443 2.172710 2.848922 3.810882 1.118876 2.768914 6.362106 4.995548 7.054760 7.276907 8.420067 8.605534 9.115625 5.801778 5.847925 3.694832 2.587502 3.583347 4.529834 1.794080 0.000000 5.417900 7.917864 5.267984 7.009717 2.121959 3.411313 4.038271 1.104845 2.698813 7.296541 5.831424 8.162711 8.071137 9.544069 9.464142 10.129890 7.216200 7.231225 4.216157 3.707556 3.703894 4.382247 1.785449 1.801662 0.000000 5.800985 9.006318 6.435906 7.753121 2.118029 3.417503 4.504038 2.674641 1.105274 7.895151 6.588414 8.949568 8.345066 10.217440 9.688801 10.552947 8.290315 8.658812 3.568639 3.986732 4.766895 4.548405 3.681275 3.082505 2.447816 0.000000 5.298794 8.042764 5.790955 6.463673 2.180026 2.846791 4.314093 2.798393 1.119256 7.065595 5.902991 7.998095 7.568838 9.209517 8.835619 9.588775 7.184397 7.667107 2.846076 3.004750 4.732906 4.671985 3.810129 2.651344 3.154286 1.796951 0.000000 4.888864 8.453463 6.045852 7.187812 2.123228 2.701204 3.854714 3.403798 1.104270 6.983353 5.867186 8.144354 7.193589 9.289936 8.464287 9.436025 7.860856 8.528310 2.308497 3.426798 4.509778 3.787214 4.237043 3.795524 3.682605 1.786167 1.800459 0.000000 2.309871 4.650131 3.956792 5.034247 5.901534 4.524665 3.704294 6.730652 6.797972 2.162445 2.703315 3.423292 1.092621 3.910138 2.178151 3.437831 5.243826 6.532021 4.337733 4.643098 4.362938 3.851828 6.378435 7.074255 7.688200 7.760889 7.121103 6.517562 0.000000 5.827608 2.572770 5.066890 4.079454 9.035769 7.689112 7.142365 9.182174 10.053228 3.445363 4.706924 2.156537 3.911230 1.093928 3.447239 2.190168 3.649346 4.654825 7.908334 7.074257 7.208834 7.864410 8.605722 9.039104 10.245954 11.033924 9.969521 10.182313 5.003616 0.000000 4.744127 5.330806 5.851619 6.075082 8.346593 6.920567 6.192114 9.136292 9.162048 3.454765 4.695915 3.915762 2.171786 3.438868 1.094646 2.182262 6.224065 7.600163 6.648388 6.870000 6.770642 6.350028 8.758001 9.364754 10.133423 10.169282 9.366848 8.826453 2.511233 4.358238 0.000000 6.078801 4.569538 6.270650 5.712312 9.662554 8.213616 7.561033 10.160807 10.570603 3.945637 5.436413 3.432297 3.437079 2.172069 2.183984 1.095233 5.627419 6.874379 8.144907 7.852625 7.903051 8.001796 9.674601 10.188120 11.221320 11.600486 10.604577 10.435150 4.348649 2.524620 2.520747 0.000000 6.245106 2.523512 4.093030 3.262648 7.886319 7.046039 6.805153 7.315170 8.980431 4.894590 4.880649 3.938806 6.244972 4.694722 6.751576 6.088096 2.160970 1.101712 7.758345 6.170489 6.345552 7.823962 6.646957 6.896476 8.212368 9.715165 8.758289 9.574487 7.049572 4.412276 7.844804 6.809096 0.000000 6.120522 3.332433 4.031735 2.666972 6.994628 6.290799 6.440566 6.348982 7.899404 5.234076 4.915640 4.581051 6.602334 5.534226 7.298718 6.839639 2.147833 1.099663 6.992689 5.283633 6.060246 7.530122 5.893868 5.711907 7.231778 8.608360 7.509517 8.574138 7.260609 5.434948 8.370679 7.648856 1.810804 0.000000 5.135270 2.766512 2.827701 3.051300 6.285424 5.608481 5.390603 5.607894 7.439777 4.451470 3.908104 4.002322 5.873637 5.161791 6.720638 6.420208 2.117989 1.104883 6.453278 4.797579 4.809882 6.423566 4.896241 5.254946 6.469151 8.099125 7.303446 8.105558 6.452935 5.249846 7.794410 7.329179 1.784036 1.799628 0.000000 0.6413006 0.2314796 0.1848403 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= 207 207 207 207 208 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 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= 10153 NPrTT= 51789 LenC2= 8937 LenP2D= 28487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.81D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -859.745553058658 -859.863761509207 -0.118208450549 -859.953675301425 -0.089913792219 -859.442274537514 0.511400763911 -860.073827386932 -0.631552849418 -860.116756907718 -0.042929520786 -860.118734464508 -0.001977556790 -860.118823286612 -0.000088822104 -860.118848903542 -0.000025616930 -860.118855653434 -0.000006749892 -860.118833284338 0.000022369096 -860.118833428531 -0.000000144193 -860.118833451483 -0.000000022952 -860.118833553524 -0.000000102041 -860.118833566304 -0.000000012780 -860.118833566611 -0.000000000307 -860.118833566642 -0.000000000031 -860.118833566689 -0.000000000047 -860.118833567 18 8.568606264954e+02 -4.672344927455e+03 1.624126407853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04764932e-01 2.15317383e-01 -2.43993932e-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 8 8 8 8 7 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 -0.005979434 0.019340631 -0.003414327 -0.009170812 -0.009199918 -0.015237959 0.004330522 -0.066010481 0.001113828 0.026652092 0.017290113 0.061163561 -0.001497654 -0.008220188 0.019585297 0.007068121 0.002949526 -0.006741365 0.000153076 0.007254192 -0.000678914 0.003036732 0.009450031 -0.012783052 0.003417961 0.006167327 -0.014062950 -0.000872010 0.000532802 0.002209079 -0.005430673 0.049346165 -0.002012707 -0.007551737 0.000953645 0.000253160 0.010710277 0.007038575 -0.002190641 0.000137223 -0.003092893 0.000347466 -0.001238985 0.010157868 -0.000112549 -0.010137130 0.008414542 0.002054109 -0.022860429 -0.015195181 -0.047187352 0.006191148 -0.022746489 -0.004246817 0.003472117 -0.000932520 -0.004966406 0.002489502 -0.001809547 -0.000888742 0.002399011 -0.001952219 0.000158970 0.006148089 -0.006448568 0.002853823 -0.001212303 -0.000830027 -0.000768703 -0.002604202 -0.003402294 0.009472822 0.002114648 -0.000611697 -0.000226510 0.001952871 -0.001220963 -0.000252347 -0.003482280 -0.005690267 0.007955050 -0.000902925 0.001490624 0.000896150 -0.001514686 -0.001817653 0.000292305 -0.001740655 -0.002631373 0.000264153 0.000119194 0.003964856 -0.000308443 -0.002473360 0.001343633 0.000481481 -0.000873836 0.003632230 0.001505523 0.001216013 -0.000154673 0.002406596 -0.002065487 0.002640192 0.003066412 0.066010481 0.013121892 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -860.133693577058 -860.133742582988 -0.000049005930 -860.133742243176 0.000000339812 -860.133742818393 -0.000000575217 -860.133742909287 -0.000000090894 -860.133742936340 -0.000000027053 -860.133742937468 -0.000000001128 -860.133742937561 -0.000000000093 -860.133742937581 -0.000000000020 -860.133742937560 0.000000000021 -860.133742938 10 8.560406191373e+02 -4.645067346921e+03 1.611029870774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13238 0.85930 0.94714 0.90693 0.98659 1.18389 1.24793 0.18957 0.36800 0.46517 1.13235 0.85931 0.94614 0.90527 1.22886 1.01023 1.19446 0.40778 0.21203 0.39526 1.13251 0.85916 0.97116 0.86948 1.29237 1.05265 1.03648 0.43828 0.22356 0.38797 1.13254 0.85913 0.97850 0.85497 1.05478 1.26405 1.05818 0.35155 0.37826 0.27354 1.15936 0.83101 0.82965 0.71834 0.92384 0.96435 1.12779 0.09995 0.11648 0.32688 1.17434 0.81422 0.73533 0.62110 0.82180 0.92663 0.88468 0.06963 0.19037 0.12035 1.17447 0.81406 0.75367 0.60830 0.68833 0.95518 0.92528 0.04100 0.20810 0.12126 1.17430 0.81434 0.73446 0.68990 0.94900 0.79251 0.93279 0.22465 0.09064 0.21221 1.17431 0.81436 0.73493 0.68438 0.86868 0.93791 0.86447 0.15857 0.22018 0.15850 1.17430 0.81386 0.74962 0.47173 0.88164 0.92038 0.82047 -0.03589 -0.13812 0.22437 1.17459 0.81380 0.80177 0.23639 0.86682 0.83960 0.74425 0.06860 0.07343 0.15947 1.17445 0.81384 0.77256 0.34195 0.95600 0.74953 0.81800 -0.04249 -0.04864 0.17014 1.17441 0.81397 0.75595 0.57354 0.94830 0.91339 0.74139 0.09816 0.07799 0.22180 1.17437 0.81407 0.75397 0.54183 0.91980 0.92853 0.77643 0.14010 0.07108 0.23815 1.17439 0.81415 0.75364 0.53268 0.90284 0.94287 0.76673 -0.03041 0.14601 0.23222 1.17444 0.81414 0.75987 0.52271 0.93450 0.91689 0.74430 0.10742 -0.00411 0.22966 1.17476 0.81391 0.81795 0.23473 0.72152 0.89384 0.78120 0.11950 0.08145 0.09182 1.17416 0.81433 0.72852 0.71185 0.94815 0.85461 0.94736 0.21447 0.13873 0.21892 0.51529 0.26412 0.51075 0.25590 0.51144 0.25644 0.51468 0.24779 0.51462 0.25620 0.50855 0.29461 0.51330 0.26304 0.51306 0.26401 0.50924 0.29700 0.51401 0.25888 0.51104 0.21128 0.51081 0.23342 0.51492 0.24997 0.51483 0.24914 0.50425 0.24989 0.50569 0.25445 0.49865 0.22376 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 O O O O N 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 -0.286902 -0.291697 -0.263616 -0.205489 -0.097655 -0.358464 -0.289649 -0.614805 -0.616284 0.117658 0.221268 0.294652 -0.318898 -0.358342 -0.235131 -0.199824 0.269318 -0.751100 0.220593 0.233353 0.232120 0.237532 0.229175 0.196848 0.223660 0.222929 0.193752 0.227103 0.277683 0.255769 0.235109 0.236033 0.245863 0.239859 0.277583 0.00000 -6.14779945e-02 2.87977576e-01 -1.26891664e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1563 0.7320 -0.3225 0.8150 -88.8115 -92.3804 -113.8972 -3.8964 1.6062 0.4078 9.5515 5.9826 -15.5341 -3.8964 1.6062 0.4078 -80.9911 -10.5691 -41.7608 -44.5759 2.9433 22.0179 -7.9452 -1.6687 -5.1919 3.1303 -5137.0051 -1683.1238 -488.7199 127.1502 63.9528 257.9251 96.5984 24.9878 132.5208 -1128.9905 -1041.0463 -412.2711 65.9204 -12.3743 106.0010 0 -860.1337429 3.073E-9 3.803E-5 7.1013289,4.4479152,-11.549244,-2.8968565,1.194173,0.3031814 C01 [X(C13H17N1O4)] -0.061478 0.2879776 -0.1268917 @ 0.000041170 0.000085328 0.000011245 0.000072602 -0.000087306 -0.000013056 0.000009201 0.000029383 0.000029667 0.000083995 0.000042917 0.000103146 -0.000048291 0.000035836 -0.000003435 0.000059929 0.000010714 -0.000027905 -0.000027387 0.000041010 0.000026362 0.000027156 -0.000078694 -0.000026874 0.000055558 0.000029488 0.000065122 -0.000013012 0.000041399 0.000002104 0.000023770 -0.000152430 -0.000049101 -0.000049211 0.000066942 0.000003023 0.000018948 0.000012382 0.000012297 -0.000007984 -0.000024891 0.000013324 0.000008948 0.000013763 0.000003084 -0.000028570 0.000005613 0.000001767 -0.000152356 -0.000009926 -0.000110579 0.000040745 -0.000017626 -0.000000171 0.000005576 -0.000014505 0.000007882 -0.000021826 -0.000023397 0.000007989 0.000018362 -0.000020928 -0.000007701 -0.000011744 -0.000014281 -0.000026723 -0.000013238 0.000003911 -0.000006582 -0.000017722 0.000010013 0.000016017 -0.000005426 0.000010875 -0.000007036 -0.000010283 -0.000000008 -0.000010832 -0.000022376 -0.000011921 -0.000001339 -0.000000029 0.000008942 -0.000010538 -0.000003885 -0.000002433 -0.000002149 -0.000001886 -0.000004898 0.000001962 -0.000001445 0.000009369 -0.000001665 -0.000003172 0.000006546 0.000005132 -0.000012531 -0.000003288 -0.000000508 -0.000000263 -0.000000045 -0.000000250 -0.000013321 0.000002142 -0.000003676 234.14339999999987 AuxInfo=1/0/N:18,8,9,15,16,13,14,6,7,17,10,12,11,5,4,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:35OOO1O1NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;;s1s3s10;s2s10;s10;s12;s13;s14s15;s2s4;s17;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000193873 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14339999999987 0 1 AuxInfo=1/0/N:18,8,9,15,16,13,14,6,7,17,10,12,11,5,4,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:35OOO1O1NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;;s1s3s10;s2s10;s10;s12;s13;s14s15;s2s4;s17;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20885.inp" -scrdir="/scratch/" chk=000193873-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000193873 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000172 0.000048 0.081098 0.029159 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.204025e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1317.8631458700 214 500 214 67 67 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 0 234.14339999999987 AuxInfo=1/0/N:18,8,9,15,16,13,14,6,7,17,10,12,11,5,4,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:35OOO1O1NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;;s1s3s10;s2s10;s10;s12;s13;s14s15;s2s4;s17;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.361869 0.000000 2.327408 2.816719 0.000000 4.330658 2.349229 3.027725 0.000000 3.784108 6.996241 4.358181 5.999991 0.000000 2.486274 5.823612 3.350461 4.867099 1.480470 0.000000 1.491550 5.346766 2.743071 5.047454 2.470058 1.541584 0.000000 4.460924 6.887911 4.263070 5.938739 1.478331 2.468432 3.179184 0.000000 4.906252 8.118495 5.642140 6.813079 1.476123 2.475244 3.738534 2.450480 0.000000 2.389036 2.496922 2.456867 3.228606 5.858531 4.480993 3.769551 6.250517 6.933526 0.000000 1.399234 2.986085 1.258051 3.246762 4.501493 3.229935 2.454901 4.804129 5.693229 1.492096 0.000000 3.728949 1.418250 3.003056 2.828619 6.917581 5.586672 4.994655 7.102995 7.992774 1.425559 2.552307 0.000000 2.721056 3.764346 3.703712 4.392240 6.402063 4.979794 4.210829 7.057221 7.357427 1.422513 2.525357 2.439500 0.000000 4.853377 2.398572 4.405457 3.801883 8.212136 6.828897 6.227382 8.477969 9.226321 2.467836 3.843448 1.409256 2.817616 0.000000 4.127490 4.236363 4.910940 5.074917 7.780000 6.339014 5.616022 8.437973 8.678015 2.467056 3.825580 2.821127 1.407472 2.445329 0.000000 5.014513 3.703478 5.193266 4.832499 8.592655 7.153249 6.489192 9.071937 9.534748 2.850421 4.341344 2.442050 2.442010 1.409857 1.415111 0.000000 4.508025 1.433556 2.730098 1.240888 6.416329 5.348588 5.234769 6.182768 7.417984 3.168403 3.201453 2.467491 4.501243 3.511760 5.150919 4.749967 0.000000 5.499554 2.392824 3.335124 2.472918 6.869005 6.054728 5.951875 6.309615 7.918053 4.435818 4.199117 3.723625 5.830371 4.715826 6.512241 6.042581 1.504758 0.000000 2.745219 6.320526 4.108209 5.242949 2.115787 1.104685 2.165414 3.381594 2.523799 4.698680 3.696096 5.882177 4.921248 6.993354 6.202715 7.134483 5.889793 6.774797 0.000000 2.684031 5.112576 2.873141 3.886256 2.170313 1.115635 2.182566 2.635025 3.025742 4.140482 2.946742 5.038091 4.865287 6.307926 6.168387 6.794867 4.446419 5.138519 1.788793 0.000000 2.123384 5.177486 2.400884 5.107447 2.717824 2.197926 1.102907 2.902030 4.162552 4.017209 2.573694 5.068424 4.703593 6.381459 6.094772 6.817359 5.068571 5.533589 3.093852 2.584263 0.000000 2.067138 6.252357 3.733270 6.074117 2.789760 2.190993 1.099940 3.724261 3.894772 4.431805 3.289172 5.756136 4.577652 6.889798 5.937759 6.968926 6.262897 7.008443 2.465676 3.098915 1.809492 0.000000 4.069702 6.248129 3.564550 5.641104 2.130921 2.674294 2.855304 1.103232 3.407989 5.732357 4.249243 6.530258 6.629573 7.927022 8.008181 8.580114 5.675861 5.713370 3.738968 2.778437 2.226324 3.490118 0.000000 4.873358 6.707773 4.349045 5.470444 2.172710 2.848922 3.810883 1.118876 2.768914 6.362106 4.995548 7.054759 7.276908 8.420067 8.605534 9.115624 5.801779 5.847925 3.694832 2.587502 3.583346 4.529833 1.794080 0.000000 5.417900 7.917864 5.267985 7.009718 2.121960 3.411313 4.038271 1.104846 2.698814 7.296541 5.831424 8.162711 8.071138 9.544070 9.464143 10.129889 7.216201 7.231225 4.216158 3.707556 3.703894 4.382247 1.785449 1.801662 0.000000 5.800985 9.006317 6.435906 7.753122 2.118029 3.417503 4.504038 2.674640 1.105275 7.895151 6.588414 8.949568 8.345066 10.217441 9.688801 10.552946 8.290315 8.658812 3.568639 3.986732 4.766895 4.548405 3.681275 3.082505 2.447816 0.000000 5.298794 8.042764 5.790955 6.463674 2.180026 2.846792 4.314093 2.798392 1.119256 7.065595 5.902992 7.998095 7.568839 9.209517 8.835620 9.588775 7.184398 7.667107 2.846076 3.004750 4.732906 4.671985 3.810128 2.651343 3.154286 1.796951 0.000000 4.888864 8.453462 6.045851 7.187812 2.123228 2.701204 3.854714 3.403797 1.104269 6.983353 5.867186 8.144354 7.193589 9.289936 8.464286 9.436024 7.860856 8.528309 2.308496 3.426798 4.509777 3.787214 4.237042 3.795524 3.682605 1.786168 1.800459 0.000000 2.309871 4.650132 3.956792 5.034248 5.901534 4.524666 3.704295 6.730652 6.797972 2.162446 2.703316 3.423292 1.092621 3.910138 2.178150 3.437831 5.243827 6.532022 4.337733 4.643099 4.362939 3.851828 6.378435 7.074255 7.688200 7.760889 7.121103 6.517562 0.000000 5.827608 2.572770 5.066890 4.079454 9.035768 7.689112 7.142364 9.182173 10.053227 3.445363 4.706923 2.156537 3.911230 1.093928 3.447239 2.190168 3.649345 4.654825 7.908334 7.074256 7.208834 7.864409 8.605721 9.039104 10.245954 11.033923 9.969521 10.182312 5.003616 0.000000 4.744127 5.330806 5.851619 6.075083 8.346593 6.920567 6.192115 9.136292 9.162048 3.454765 4.695915 3.915762 2.171786 3.438868 1.094646 2.182262 6.224065 7.600163 6.648389 6.870001 6.770642 6.350029 8.758002 9.364754 10.133424 10.169282 9.366848 8.826453 2.511233 4.358238 0.000000 6.078802 4.569539 6.270650 5.712313 9.662554 8.213616 7.561034 10.160807 10.570603 3.945638 5.436413 3.432298 3.437079 2.172069 2.183985 1.095234 5.627419 6.874379 8.144908 7.852626 7.903052 8.001796 9.674602 10.188121 11.221321 11.600486 10.604578 10.435150 4.348649 2.524621 2.520747 0.000000 6.245106 2.523512 4.093030 3.262647 7.886319 7.046039 6.805153 7.315170 8.980430 4.894590 4.880649 3.938806 6.244972 4.694723 6.751576 6.088095 2.160970 1.101712 7.758345 6.170488 6.345553 7.823961 6.646956 6.896476 8.212368 9.715165 8.758289 9.574486 7.049572 4.412276 7.844804 6.809096 0.000000 6.120522 3.332433 4.031736 2.666972 6.994628 6.290800 6.440567 6.348983 7.899405 5.234076 4.915640 4.581052 6.602334 5.534227 7.298719 6.839638 2.147834 1.099663 6.992690 5.283633 6.060247 7.530122 5.893868 5.711908 7.231779 8.608360 7.509517 8.574139 7.260610 5.434948 8.370679 7.648856 1.810803 0.000000 5.135269 2.766511 2.827701 3.051300 6.285423 5.608480 5.390602 5.607894 7.439777 4.451470 3.908104 4.002321 5.873637 5.161792 6.720638 6.420207 2.117988 1.104882 6.453278 4.797579 4.809882 6.423565 4.896241 5.254946 6.469151 8.099125 7.303446 8.105557 6.452936 5.249845 7.794410 7.329179 1.784036 1.799628 0.000000 C13H17NO4 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 0 234.14339999999987 AuxInfo=1/0/N:18,8,9,15,16,13,14,6,7,17,10,12,11,5,4,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:35OOO1O1NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;;s1s3s10;s2s10;s10;s12;s13;s14s15;s2s4;s17;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6413006 0.2314797 0.1848403 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= 10153 NPrTT= 51789 LenC2= 8937 LenP2D= 28487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.81D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -859.754715426269 -859.861120062509 -0.106404636240 -859.923529225897 -0.062409163388 -859.463575639024 0.459953586872 -860.102492818707 -0.638917179683 -860.129604695257 -0.027111876550 -860.133350189257 -0.003745494000 -860.133667663322 -0.000317474065 -860.133725175111 -0.000057511789 -860.133735149104 -0.000009973993 -860.133759206074 -0.000024056970 -860.133759084872 0.000000121202 -860.133759405151 -0.000000320279 -860.133759441014 -0.000000035863 -860.133759477533 -0.000000036519 -860.133759478034 -0.000000000501 -860.133759478119 -0.000000000085 -860.133759478113 0.000000000006 -860.133759478 18 8.560406095563e+02 -4.645067362637e+03 1.611029847732e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605958. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.85D-15 1.00D-09 XBig12= 3.37D+02 8.11D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.85D-15 1.00D-09 XBig12= 1.60D+02 2.92D+00. 105 vectors produced by pass 2 Test12= 9.85D-15 1.00D-09 XBig12= 5.43D-01 6.51D-02. 105 vectors produced by pass 3 Test12= 9.85D-15 1.00D-09 XBig12= 1.87D-04 1.02D-03. 65 vectors produced by pass 4 Test12= 9.85D-15 1.00D-09 XBig12= 1.83D-08 1.55D-05. 6 vectors produced by pass 5 Test12= 9.85D-15 1.00D-09 XBig12= 1.74D-12 1.21D-07. 3 vectors produced by pass 6 Test12= 9.85D-15 1.00D-09 XBig12= 5.63D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 494 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.046 -13.693 176.757 6.418 -8.225 105.243 335.999 -15.305 334.344 13.991 -29.877 187.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2331.300S 2017-10-21T22:36:20.000+02:00 -18.80959 -18.80550 -18.76455 -18.76130 -13.99208 -10.03642 -10.03399 -9.98461 -9.94948 -9.93897 -9.92699 -9.92297 -9.92161 -9.92160 -9.91972 -9.91112 -9.90849 -9.90375 -1.01451 -1.00578 -0.94361 -0.92933 -0.83624 -0.79568 -0.71744 -0.70808 -0.68342 -0.67211 -0.63563 -0.61568 -0.58471 -0.57230 -0.53878 -0.52210 -0.49962 -0.47807 -0.44191 -0.44063 -0.43115 -0.42952 -0.42046 -0.41770 -0.40965 -0.40281 -0.39931 -0.39117 -0.38439 -0.37873 -0.36245 -0.35775 -0.34567 -0.34199 -0.34005 -0.33853 -0.32772 -0.32350 -0.32300 -0.31548 -0.31233 -0.29144 -0.27521 -0.25617 -0.24413 -0.23701 -0.22994 -0.22362 -0.16180 -0.09205 -0.05532 -0.03862 -0.00275 0.04146 0.06574 0.08376 0.09498 0.09672 0.10678 0.10830 0.11390 0.12300 0.12703 0.12940 0.12989 0.13637 0.14210 0.15291 0.15505 0.16121 0.16473 0.16848 0.17533 0.17967 0.19034 0.19133 0.19301 0.20249 0.20466 0.21405 0.22124 0.22452 0.24160 0.24685 0.24962 0.25638 0.26176 0.26592 0.27025 0.27609 0.28103 0.29031 0.29928 0.30475 0.32032 0.32120 0.33415 0.33840 0.34325 0.35076 0.35612 0.36281 0.36579 0.37181 0.38057 0.38171 0.38881 0.39269 0.39371 0.41172 0.41404 0.42315 0.42806 0.43447 0.44498 0.45643 0.48255 0.49232 0.50139 0.51596 0.52298 0.52754 0.55912 0.59541 0.60378 0.62150 0.63422 0.64371 0.66219 0.68452 0.68894 0.70339 0.72222 0.73529 0.76513 0.78125 0.79194 0.83798 0.84047 0.85807 0.87030 0.89344 0.89799 0.90186 0.91635 0.92194 0.93847 0.95174 0.96891 0.98137 0.99396 1.00191 1.02183 1.02850 1.04730 1.06447 1.08697 1.08984 1.10514 1.11155 1.12322 1.12689 1.12893 1.14269 1.19444 1.21354 1.22568 1.24480 1.26949 1.29924 1.32487 1.36385 1.45952 1.46484 1.67076 1.70584 1.77177 1.79958 22.27281 22.38337 22.49039 22.49570 22.54527 22.56045 22.57119 22.59259 22.61651 22.62867 22.65868 22.66921 22.76158 31.51657 41.51527 41.53048 41.54821 41.58233 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 O O O O N 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 -0.286867 -0.291624 -0.263571 -0.205429 -0.097560 -0.358563 -0.289598 -0.614904 -0.616349 0.117588 0.221198 0.294692 -0.318795 -0.358368 -0.235147 -0.199769 0.269183 -0.751158 0.220612 0.233372 0.232126 0.237506 0.229204 0.196849 0.223669 0.222947 0.193766 0.227113 0.277662 0.255761 0.235106 0.236005 0.245879 0.239868 0.277594 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 O O O O N C C C C C C C C C C C C C -0.286867 -0.291624 -0.263571 -0.205429 -0.097560 0.095421 0.180034 0.034819 0.027477 0.117588 0.221198 0.294692 -0.041133 -0.102607 -0.000041 0.036236 0.269183 0.012183 0.00000 9.78236045e-02 -2.95331038e-01 -7.74764026e-02 2.10045937e+02 -1.36931924e+01 1.76756717e+02 6.41789845e+00 -8.22468753e+00 1.05242783e+02 -3.4454 -0.0001 0.0007 0.0010 2.2057 6.5059 16.2508 30.0719 32.8197 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 16.1844 30.0431 32.7599 52.5356 77.7084 85.3616 99.9840 108.1260 115.9152 146.1545 152.3718 200.6483 217.1671 238.4806 249.5843 269.8355 299.2768 315.2759 352.1838 376.0322 405.1668 414.9635 437.6469 453.4855 495.8320 519.0541 532.8937 547.7616 634.9853 653.7062 677.9107 721.2170 753.6894 776.4799 785.9528 805.4514 824.5249 863.3602 888.7045 915.8914 970.9524 987.2916 997.9278 1023.9448 1033.7553 1037.1587 1039.4518 1040.1429 1066.2478 1071.8289 1091.8480 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1.0690 1.0560 1.0857 1.0539 6.9117 8.1404 8.1880 10.6628 1.0562 1.0566 1.0689 1.0366 1.0736 1.0744 1.0714 1.0776 1.1006 1.1000 1.0960 1.1080 1.0866 1.1022 1.0918 1.0965 1.0968 0.0007 0.0015 0.0030 0.0068 0.0116 0.0198 0.0192 0.0190 0.0101 0.0875 0.0512 0.0438 0.0335 0.0746 0.0852 0.1818 0.1986 0.2283 0.2127 0.2709 0.6449 0.2627 0.3874 0.4285 0.6230 0.5809 0.8214 0.7908 1.3261 1.4600 1.2348 1.1956 0.9336 1.1678 0.5934 0.8303 1.0818 2.3164 0.7281 3.8061 0.7651 1.2325 0.7866 2.2950 1.6452 1.0741 1.3254 1.0925 1.4079 1.5103 0.9268 1.4460 1.1311 2.2982 0.8793 1.3904 2.5270 3.1461 1.5265 1.5349 1.9203 1.2121 1.4106 1.3929 1.5919 7.8824 1.3626 2.6631 1.3906 1.3134 1.3965 1.3122 1.3259 3.2287 1.3634 1.3547 1.4045 1.3748 10.1003 12.3520 12.6673 18.0268 5.0917 5.1344 5.3239 5.5340 5.7669 5.8068 5.8480 5.9035 6.1443 6.1843 6.2240 6.3984 6.3120 6.4183 6.4159 6.5088 6.5633 0.9852 0.3169 1.1291 0.4101 6.8939 3.7339 0.4565 0.7993 0.0755 0.2767 2.9078 0.2186 0.9661 0.2550 3.0537 3.2305 2.1942 7.9038 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