Gaussian 09 GINC-KIMIK2074 CBGUSER 000266618 EM64L-G09RevD.01 3-Mar-2018 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 329.6498999999998 0 1 AuxInfo=1/0/N:23,24,22,20,21,18,19,12,8,9,7,16,15,10,11,13,14,17,1,6,5,3,4,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:38ClOOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s3s9;s7;s4s11;s2s6;s1s12s13;s14;s2s5s10;s16;s16;s18;s19;s20s21;s3;s4;s8;s9;s12;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28361.inp" -scrdir="/scratch/" chk=000266618.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266618 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 10 11 12 12 13 14 16 16 18 18 19 19 20 20 21 21 22 23 23 23 24 24 24 15 14 17 11 23 13 24 17 10 14 8 9 12 10 25 11 26 17 13 15 27 15 16 18 19 20 28 21 29 22 30 22 31 32 33 34 35 36 37 38 1.714 1.4244 1.4369 1.3814 1.4526 1.3656 1.4535 1.1945 1.4414 1.3121 1.461 1.4076 1.4053 1.347 1.107 1.393 1.0923 1.498 1.4252 1.395 1.0916 1.4075 1.458 1.4062 1.4064 1.3965 1.0932 1.3954 1.0935 1.399 1.0896 1.3998 1.0896 1.0902 1.0962 1.0968 1.0938 1.0946 1.0955 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 14 11 13 10 8 8 9 7 7 10 7 7 11 6 6 8 3 3 9 7 7 15 4 4 11 2 2 6 1 1 12 14 14 18 2 2 5 16 16 20 16 16 21 18 18 22 19 19 22 20 20 21 3 3 3 33 33 34 4 4 4 36 36 37 2 3 4 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 17 23 24 14 9 12 12 10 25 25 11 26 26 8 17 17 9 13 13 15 27 27 11 15 15 6 16 16 12 13 13 18 19 19 5 10 10 20 28 28 21 29 29 22 30 30 22 31 31 21 32 32 33 34 35 34 35 35 36 37 38 37 38 38 106.6593 117.1134 118.0366 108.1118 122.6605 117.8753 119.4621 128.4576 114.742 116.7836 120.6564 119.654 119.6896 121.2829 107.0048 131.6942 124.4373 115.1769 120.3844 119.8313 120.8339 119.3317 128.2218 113.7395 118.036 113.3751 115.4094 131.2154 119.5485 118.8435 121.6077 119.6337 120.0628 120.3035 117.7397 104.8355 137.4161 119.5432 119.8991 120.5577 119.6312 119.6331 120.7358 120.1723 119.7927 120.035 120.1098 119.8632 120.0269 120.24 119.8952 119.8648 110.9553 101.5719 109.784 111.1934 111.6756 111.2351 110.073 110.0534 101.3663 111.2307 111.8756 111.8272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 23 23 11 11 11 24 24 13 13 13 14 14 10 10 9 9 12 12 8 8 12 12 8 8 9 9 7 7 25 25 7 7 26 26 6 6 8 8 3 3 9 9 7 7 27 27 4 4 11 11 2 2 6 6 14 14 19 19 14 14 18 18 16 16 28 28 16 16 29 29 18 18 30 30 19 19 31 31 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 14 14 17 17 11 11 23 23 23 13 13 24 24 24 10 10 14 14 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 17 17 17 17 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 16 5 10 9 13 33 34 35 11 15 36 37 38 8 17 2 16 10 25 10 25 11 26 11 26 15 27 15 27 6 17 6 17 3 13 3 13 2 5 2 5 4 15 4 15 1 13 1 13 1 12 1 12 18 19 18 19 20 28 20 28 21 29 21 29 22 30 22 30 22 31 22 31 21 32 21 32 20 32 20 32 -0.3292 179.5662 -178.1986 0.9109 -9.9395 170.4894 -52.8324 -171.0986 71.0905 -2.7189 177.902 -61.2528 61.6907 -179.8131 -177.6115 1.0081 -0.444 179.6817 27.176 -154.3753 -153.3512 25.0976 -178.6898 1.244 1.8454 -178.2208 179.2907 -0.0623 -1.219 179.428 178.054 -0.1781 -0.3678 -178.5999 179.069 -1.381 -0.8647 178.6853 -1.172 177.6632 177.2481 -3.9167 0.5216 179.8777 -179.0683 0.2878 -179.6422 0.1396 -0.2795 179.5023 -0.4384 179.7783 -179.8858 0.3309 -179.4053 0.6371 0.467 -179.4906 -179.975 0.0103 -0.0174 179.9679 179.9728 -0.0076 0.0154 -179.965 0.0097 179.9943 -179.9756 0.009 -0.0056 -179.9865 179.9746 -0.0063 0.0001 179.9881 -179.9845 0.0035 -0.0021 -179.9902 179.9787 -0.0093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 196 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79946 LenC2= 12121 LenP2D= 37867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.57D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00438 0.00858 0.00900 0.01295 0.01362 0.01443 0.01724 0.01786 0.01801 0.01840 0.01933 0.01996 0.02006 0.02020 0.02037 0.02066 0.02073 0.02076 0.02086 0.02096 0.02100 0.02104 0.02111 0.02120 0.02125 0.02171 0.02352 0.03112 0.03478 0.04880 0.09878 0.09967 0.10550 0.10646 0.14839 0.15475 0.15921 0.15990 0.15999 0.16000 0.16000 0.16000 0.16005 0.16016 0.16050 0.16152 0.16201 0.16520 0.20734 0.21998 0.22006 0.22399 0.23262 0.23482 0.23734 0.23931 0.24396 0.24654 0.24977 0.25000 0.25009 0.25060 0.25231 0.25918 0.27394 0.28744 0.32091 0.32911 0.33926 0.34046 0.34067 0.34098 0.34214 0.34354 0.34412 0.34453 0.34615 0.34735 0.34809 0.34862 0.34880 0.36158 0.36731 0.37086 0.37213 0.38067 0.38821 0.39005 0.40437 0.41116 0.41262 0.41696 0.42531 0.43621 0.44870 0.45045 0.45375 0.45844 0.46213 0.47516 0.48263 0.50392 0.52498 0.60063 0.63088 0.69751 0.98622 RFO step: Lambda=-1.64257408D-08. 1 2 3 0.00103651 0.00000132 0.00000000 0.00000077 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.42689 2.71169 2.74446 2.64947 2.78285 2.60704 2.79792 2.35922 2.69368 2.50036 2.73701 2.69934 2.70075 2.62783 2.07728 2.65241 2.06413 2.81393 2.72236 2.63987 2.06783 2.69025 2.75436 2.68969 2.68754 2.65982 2.06865 2.66416 2.06778 2.67800 2.06980 2.67409 2.06974 2.07043 2.08886 2.07776 2.08869 2.08465 2.07795 2.07926 1.84094 2.04633 2.13828 1.86775 2.17823 2.04046 2.06448 2.32408 2.00466 1.95445 2.11403 2.07072 2.09834 2.08425 1.89961 2.29932 2.14899 2.02449 2.10953 2.09663 2.09965 2.08687 2.21185 2.02847 2.04180 1.99147 2.04819 2.24353 2.07452 2.06916 2.13949 2.08176 2.10908 2.09235 2.10033 1.82500 2.35785 2.09231 2.07330 2.11758 2.09101 2.08255 2.10963 2.09815 2.09098 2.09405 2.09889 2.09003 2.09426 2.09366 2.09460 2.09493 1.94138 1.82841 1.93766 1.92300 1.90912 1.92324 1.93154 1.93422 1.80925 1.91572 1.92943 1.94179 -0.00086 3.14090 -3.13865 0.00206 0.00243 -3.11923 -1.07491 3.13101 1.05539 -0.45342 2.73970 -0.84274 1.28680 -2.91164 -3.13739 0.00215 -0.00082 3.14058 0.00527 -3.13898 3.14078 -0.00346 3.13763 0.01106 0.00219 -3.12438 3.13371 0.00141 -0.01356 3.13733 3.13524 -0.00376 -0.00376 3.14043 -3.09970 0.02102 0.02664 -3.13583 -0.00262 3.13789 3.13658 -0.00609 0.00064 3.09035 -3.12150 -0.03179 -3.13417 0.00176 -0.00180 3.13413 -0.03135 3.11589 -3.12660 0.02064 -3.14017 0.00191 0.00162 -3.13949 -3.14107 0.00053 0.00004 -3.14155 3.14104 -0.00024 -0.00007 -3.14134 -0.00002 -3.14147 3.14157 0.00011 0.00007 -3.14153 3.14134 -0.00026 0.00002 -3.14149 3.14147 -0.00003 -0.00004 3.14146 3.14155 -0.00013 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00001 -0.00008 0.00000 -0.00006 0.00002 0.00000 0.00008 -0.00002 0.00005 -0.00004 -0.00001 -0.00002 0.00002 0.00010 0.00002 0.00002 -0.00006 0.00018 0.00009 0.00011 0.00002 -0.00003 -0.00004 0.00004 0.00003 -0.00005 -0.00020 0.00004 -0.00012 0.00003 -0.00001 0.00000 -0.00005 -0.00011 -0.00006 0.00003 0.00008 0.00001 0.00001 0.00003 0.00004 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 -0.00006 -0.00006 0.00009 -0.00005 0.00000 0.00008 0.00008 -0.00002 0.00000 0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00005 0.00000 0.00005 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00003 0.00000 0.00001 0.00004 -0.00003 0.00001 -0.00002 0.00000 -0.00012 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 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0.00005 -0.00003 0.00001 0.00024 0.00023 0.00026 -0.00281 -0.00239 0.00050 0.00052 0.00064 -0.00002 -0.00002 0.00006 0.00003 -0.00014 -0.00021 -0.00017 -0.00024 0.00001 0.00010 0.00004 0.00013 -0.00008 0.00000 -0.00011 -0.00002 -0.00015 -0.00014 -0.00008 -0.00007 0.00019 0.00014 0.00010 0.00005 -0.00002 0.00014 -0.00003 0.00014 0.00013 -0.00030 0.00017 -0.00025 0.00003 -0.00001 -0.00005 -0.00009 -0.00024 -0.00020 0.00015 0.00019 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 3.42684 2.71163 2.74455 2.64941 2.78286 2.60713 2.79801 2.35920 2.69368 2.50039 2.73705 2.69935 2.70075 2.62784 2.07727 2.65243 2.06412 2.81398 2.72236 2.63993 2.06784 2.69022 2.75437 2.68970 2.68756 2.65984 2.06866 2.66418 2.06779 2.67802 2.06981 2.67411 2.06975 2.07044 2.08889 2.07776 2.08870 2.08471 2.07792 2.07927 1.84093 2.04632 2.13803 1.86772 2.17823 2.04046 2.06448 2.32409 2.00462 1.95447 2.11401 2.07073 2.09834 2.08426 1.89962 2.29930 2.14901 2.02449 2.10951 2.09665 2.09965 2.08685 2.21172 2.02852 2.04186 1.99152 2.04820 2.24346 2.07454 2.06920 2.13943 2.08175 2.10908 2.09235 2.10035 1.82498 2.35786 2.09231 2.07329 2.11758 2.09101 2.08255 2.10963 2.09815 2.09098 2.09405 2.09889 2.09003 2.09426 2.09366 2.09460 2.09492 1.94135 1.82841 1.93769 1.92303 1.90914 1.92321 1.93143 1.93424 1.80923 1.91579 1.92936 1.94189 -0.00094 3.14085 -3.13873 0.00211 0.00240 -3.11922 -1.07467 3.13125 1.05564 -0.45623 2.73732 -0.84224 1.28732 -2.91100 -3.13741 0.00213 -0.00076 3.14061 0.00513 -3.13918 3.14061 -0.00371 3.13764 0.01115 0.00224 -3.12425 3.13363 0.00141 -0.01366 3.13731 3.13508 -0.00391 -0.00384 3.14035 -3.09951 0.02116 0.02674 -3.13578 -0.00264 3.13804 3.13655 -0.00595 0.00077 3.09006 -3.12133 -0.03204 -3.13414 0.00175 -0.00186 3.13404 -0.03158 3.11569 -3.12645 0.02083 -3.14021 0.00187 0.00161 -3.13949 -3.14107 0.00053 0.00004 -3.14155 3.14103 -0.00024 -0.00007 -3.14134 -0.00001 -3.14147 3.14158 0.00012 0.00008 -3.14153 3.14134 -0.00027 0.00002 -3.14149 3.14148 -0.00003 -0.00005 3.14146 3.14155 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.007628 0.001037 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.036567e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 10 11 12 12 13 14 16 16 18 18 19 19 20 20 21 21 22 23 23 23 24 24 24 15 14 17 11 23 13 24 17 10 14 8 9 12 10 25 11 26 17 13 15 27 15 16 18 19 20 28 21 29 22 30 22 31 32 33 34 35 36 37 38 1.8134 1.435 1.4523 1.402 1.4726 1.3796 1.4806 1.2484 1.4254 1.3231 1.4484 1.4284 1.4292 1.3906 1.0992 1.4036 1.0923 1.4891 1.4406 1.397 1.0942 1.4236 1.4575 1.4233 1.4222 1.4075 1.0947 1.4098 1.0942 1.4171 1.0953 1.4151 1.0953 1.0956 1.1054 1.0995 1.1053 1.1032 1.0996 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 14 11 13 10 8 8 9 7 7 10 7 7 11 6 6 8 3 3 9 7 7 15 4 4 11 2 2 6 1 1 12 14 14 18 2 2 5 16 16 20 16 16 21 18 18 22 19 19 22 20 20 21 3 3 3 33 33 34 4 4 4 36 36 37 2 3 4 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 17 23 24 14 9 12 12 10 25 25 11 26 26 8 17 17 9 13 13 15 27 27 11 15 15 6 16 16 12 13 13 18 19 19 5 10 10 20 28 28 21 29 29 22 30 30 22 31 31 21 32 32 33 34 35 34 35 35 36 37 38 37 38 38 105.4782 117.2463 122.5146 107.0142 124.8034 116.91 118.2857 133.16 114.8583 111.9815 121.1248 118.6435 120.2261 119.4189 108.8396 131.7414 123.1278 115.9949 120.8673 120.1282 120.3008 119.5689 126.7295 116.2228 116.9863 114.103 117.3524 128.5446 118.8615 118.554 122.5838 119.2762 120.8411 119.8827 120.3402 104.5649 135.0949 119.8806 118.7911 121.3283 119.806 119.3214 120.8726 120.2151 119.8045 119.9804 120.2577 119.7499 119.9924 119.9579 120.0117 120.0304 111.2331 104.76 111.02 110.1798 109.3847 110.1934 110.6692 110.8228 103.6625 109.7626 110.548 111.2565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 14 14 23 23 11 11 11 24 24 13 13 13 14 14 10 10 9 9 12 12 8 8 12 12 8 8 9 9 7 7 25 25 7 7 26 26 6 6 8 8 3 3 9 9 7 7 27 27 4 4 11 11 2 2 6 6 14 14 19 19 14 14 18 18 16 16 28 28 16 16 29 29 18 18 30 30 19 19 31 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 14 14 17 17 11 11 23 23 23 13 13 24 24 24 10 10 14 14 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 17 17 17 17 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 16 5 10 9 13 33 34 35 11 15 36 37 38 8 17 2 16 10 25 10 25 11 26 11 26 15 27 15 27 6 17 6 17 3 13 3 13 2 5 2 5 4 15 4 15 1 13 1 13 1 12 1 12 18 19 18 19 20 28 20 28 21 29 21 29 22 30 22 30 22 31 22 31 21 32 21 32 20 32 20 -0.0494 179.9602 -179.8316 0.1179 0.1391 -178.7188 -61.588 179.3939 60.4693 -25.9793 156.9733 -48.2854 73.7279 -166.8249 -179.7594 0.1234 -0.0469 179.9422 0.3021 -179.85 179.9536 -0.1985 179.7728 0.6335 0.1257 -179.0136 179.5483 0.0807 -0.7766 179.7558 179.6357 -0.2157 -0.2154 179.9332 -177.5996 1.2044 1.5262 -179.6698 -0.1503 179.788 179.713 -0.3488 0.0366 177.0642 -178.849 -1.8214 -179.5749 0.1008 -0.1034 179.5722 -1.7961 178.5273 -179.1407 1.1827 -179.9186 0.1092 0.0926 -179.8796 -179.9702 0.0301 0.0022 -179.9974 179.9683 -0.0136 -0.0037 -179.9857 -0.0009 -179.993 179.9987 0.0066 0.0039 -179.9964 179.9855 -0.0148 0.001 -179.9939 179.9931 -0.0018 -0.0025 179.9924 179.9978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.6498999999998 AuxInfo=1/0/N:23,24,22,20,21,18,19,12,8,9,7,16,15,10,11,13,14,17,1,6,5,3,4,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:38ClOOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s3s9;s7;s4s11;s2s6;s1s12s13;s14;s2s5s10;s16;s16;s18;s19;s20s21;s3;s4;s8;s9;s12;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.456503 0.000000 5.058666 6.499869 0.000000 2.795461 8.266209 2.863330 0.000000 7.107429 2.255992 4.352063 6.364502 0.000000 7.492258 2.287696 6.874283 7.990898 3.551733 0.000000 3.998014 4.582982 3.726329 4.189622 3.439707 3.829898 0.000000 5.141136 3.655154 4.970211 5.646772 3.280037 2.430754 1.460982 0.000000 4.505639 4.640994 2.454565 3.744629 2.922525 4.529185 1.407568 2.516995 0.000000 6.382277 2.326186 5.447890 6.615805 2.511186 1.441438 2.529176 1.346998 3.105856 0.000000 4.006067 5.914415 1.381356 2.510916 3.967688 5.906099 2.433350 3.787114 1.392994 4.477733 0.000000 2.691069 5.852787 4.188178 3.629311 4.749287 4.841394 1.405290 2.455434 2.429377 3.706008 2.809412 0.000000 2.691898 6.966109 2.369509 1.365621 5.164653 6.628661 2.831801 4.291914 2.445436 5.255285 1.425249 2.446467 0.000000 8.550363 1.424423 7.337214 8.785250 3.410306 1.312081 4.757984 3.499326 5.184331 2.230516 6.547592 5.893356 7.435431 0.000000 1.713951 6.906658 3.655842 2.322421 5.454433 6.147405 2.423054 3.741523 2.791695 4.910785 2.428628 1.394988 1.407516 7.122088 0.000000 9.936125 2.436596 8.743784 10.241510 4.663680 2.523543 6.199641 4.893826 6.634905 3.672600 7.995876 7.293349 8.892339 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-5.0015 -11.6512 15.9024 -3.0302 -2.2907 -296.6065 77.9269 -67.6872 -50.7348 120.3930 -56.9659 -49.6378 19.9005 -17.7644 19.0988 -13693.9588 -2052.9909 -513.9147 1119.8635 -472.7603 770.5935 296.5316 -359.5239 325.4159 -2966.2751 -2758.2074 -426.9956 -37.0308 -119.5325 230.1747 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.6498999999998 AuxInfo=1/0/N:23,24,22,20,21,18,19,12,8,9,7,16,15,10,11,13,14,17,1,6,5,3,4,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:38ClOOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s3s9;s7;s4s11;s2s6;s1s12s13;s14;s2s5s10;s16;s16;s18;s19;s20s21;s3;s4;s8;s9;s12;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.799654 0.000000 5.197633 6.736493 0.000000 2.922013 8.577936 2.884299 0.000000 7.526708 2.345111 4.502290 6.681749 0.000000 7.557744 2.315284 7.009005 8.094296 3.606103 0.000000 4.112721 4.704216 3.768329 4.256071 3.550798 3.844072 0.000000 5.215283 3.701122 5.014948 5.698965 3.302830 2.431638 1.448364 0.000000 4.621157 4.805408 2.467130 3.775266 3.007486 4.626294 1.428427 2.549478 0.000000 6.582271 2.326843 5.583951 6.789008 2.531668 1.425433 2.605169 1.390588 3.218782 0.000000 4.116107 6.152667 1.402039 2.521064 4.165858 6.014001 2.466413 3.821003 1.403595 4.616085 0.000000 2.772298 6.040359 4.231754 3.686306 4.975695 4.841220 1.429177 2.452347 2.453107 3.810400 2.831767 0.000000 2.789838 7.246405 2.410724 1.379587 5.454755 6.715656 2.881211 4.327273 2.473916 5.411551 1.440612 2.473900 0.000000 8.726192 1.434964 7.527103 8.979327 3.483399 1.323135 4.815096 3.515853 5.314777 2.210494 6.716601 5.968178 7.605823 0.000000 1.813432 7.144875 3.699556 2.380251 5.734796 6.168859 2.449138 3.742975 2.807737 5.032645 2.441996 1.396959 1.423619 7.232026 0.000000 10.060491 2.470932 8.963100 10.428397 4.771659 2.505701 6.237740 4.889010 6.772182 3.644098 8.173700 7.329059 9.052748 1.457543 8.628853 0.000000 7.485466 1.452306 5.331423 7.129470 1.248445 2.370659 3.373145 2.628356 3.355109 1.489069 4.701158 4.766502 5.805485 2.297965 5.778543 3.670154 0.000000 10.337646 3.773973 9.908489 11.074142 5.967089 2.985216 6.819106 5.385924 7.583950 4.365457 8.981198 7.714981 9.696607 2.485814 9.081722 1.423322 4.779521 0.000000 11.226802 2.846455 9.582936 11.333450 5.151004 3.762453 7.264301 6.012494 7.586922 4.670431 8.961250 8.463548 9.976609 2.504482 9.702172 1.422187 4.274231 2.462826 0.000000 11.704227 4.921040 11.274506 12.481615 7.208351 4.391084 8.226612 6.792646 8.975376 5.759800 10.375294 9.107863 11.103973 3.776149 10.480106 2.450116 6.067067 1.407518 2.833139 0.000000 12.495066 4.256270 10.992745 12.713268 6.553607 4.951522 8.599510 7.299054 8.979801 5.994933 10.360084 9.749204 11.350232 3.789765 11.021729 2.450193 5.681025 2.832113 1.409815 2.452237 0.000000 12.716567 5.117905 11.770705 13.243740 7.462925 5.207577 9.026231 7.637401 9.601965 6.454817 11.003413 10.039434 11.865824 4.287245 11.376317 2.829795 6.448003 2.448872 2.449589 1.417134 1.415065 0.000000 6.529411 6.071489 1.472621 4.356234 3.730563 6.821206 4.274155 5.229780 2.846452 5.428777 2.454548 5.116746 3.756564 7.083788 4.895586 8.454390 4.791821 9.550750 8.876539 10.857636 10.274158 11.187446 0.000000 4.307381 9.189988 2.768742 1.480598 7.095777 9.014851 5.270203 6.707141 4.471044 7.645602 3.085990 4.950547 2.508246 9.769782 3.740290 11.225370 7.745668 11.992875 12.008229 13.392872 13.408609 14.052470 4.125999 0.000000 5.137915 4.340836 5.909142 6.171370 4.338994 2.512062 2.155150 1.099247 3.484242 2.070365 4.621150 2.572257 4.851086 3.794956 3.967975 5.000234 3.513101 5.200932 6.272624 6.575875 7.450422 7.584274 6.257959 7.312851 0.000000 5.713335 4.049295 2.729576 4.680994 2.001384 4.367629 2.174707 2.788279 1.092291 2.953707 2.169511 3.439247 3.464659 4.799805 3.899943 6.233611 2.617560 7.203703 6.888851 8.557285 8.297044 9.043119 2.500056 5.165859 3.861648 0.000000 2.883390 6.359841 5.325424 4.538325 5.661328 4.792831 2.194996 2.659491 3.452151 4.039418 3.925924 1.094249 3.455059 6.036807 2.158132 7.293215 5.234775 7.476000 8.535526 8.831290 9.742503 9.877812 6.188958 5.874066 2.300589 4.352797 0.000000 9.579267 4.105948 9.656090 10.553940 6.063636 2.654288 6.316267 4.868277 7.247379 4.077680 8.616026 7.056248 9.189638 2.681522 8.446410 2.173703 4.822729 1.094684 3.446415 2.186705 3.926591 3.449578 9.460345 11.562183 4.490298 7.020716 6.697243 0.000000 11.214272 2.469689 9.068933 11.038424 4.569580 4.044414 7.147483 6.033380 7.263304 4.645137 8.589694 8.443503 9.713524 2.721558 9.595091 2.178096 3.909719 3.449886 1.094224 3.927283 2.183592 3.446389 8.232499 11.600351 6.476384 6.450532 8.654621 4.341330 0.000000 12.066546 5.896283 12.046341 13.066716 8.131532 5.058817 8.820000 7.371997 9.685010 6.473230 11.071465 9.575547 11.698497 4.654788 10.966836 3.442840 6.950270 2.171011 3.928425 1.095290 3.444443 2.181555 11.719783 14.047955 7.006726 9.356025 9.183628 2.521141 5.022572 0.000000 13.398645 4.892649 11.574337 13.456114 7.080124 5.905156 9.428985 8.184803 9.691420 6.840663 11.045287 10.635999 12.109548 4.673736 11.870449 3.442500 6.344447 3.927372 2.172466 3.444827 1.095261 2.179797 10.745454 14.073636 8.416613 8.929728 10.693069 5.021847 2.514809 4.349451 0.000000 13.763479 6.186403 12.860370 14.335280 8.529074 6.283950 10.112001 8.715475 10.697585 7.546869 12.099016 11.104786 12.956913 5.382858 12.449933 3.925418 7.533930 3.440169 3.441208 2.182167 2.180505 1.095623 12.257452 15.147323 8.626206 10.133939 10.911159 4.356293 4.352148 2.512460 2.510885 0.000000 6.822404 5.536106 2.137646 4.868139 3.235237 6.402497 4.199236 4.994182 2.835132 5.051537 2.778036 5.178568 4.128021 6.586533 5.130671 7.925895 4.315344 9.051322 8.303899 10.334622 9.691545 10.625370 1.105378 4.657341 6.046160 2.291406 6.209452 9.007640 7.644305 11.215346 10.145132 11.687159 0.000000 7.245007 6.995264 2.050009 4.776978 4.654472 7.883929 5.343813 6.328679 3.918151 6.504325 3.326973 6.100445 4.460406 8.081312 5.726260 9.419597 5.783769 10.560532 9.751927 11.843659 11.133823 12.107858 1.099502 4.225618 7.352673 3.593524 7.186239 10.511407 9.040297 12.731388 11.538566 13.164676 1.808117 0.000000 6.770661 5.545059 2.134934 4.843099 3.264505 6.376143 4.160084 4.954892 2.819017 5.027713 2.766829 5.125726 4.106576 6.576046 5.085248 7.917646 4.319067 9.030978 8.310630 10.317123 9.697548 10.619742 1.105289 4.842821 5.997089 2.294927 6.149330 8.976908 7.663507 11.191046 10.160077 11.682211 1.804037 1.808193 0.000000 4.689510 8.920639 2.731587 2.135918 6.829384 8.834706 5.226487 6.608656 4.374056 7.470821 3.093043 5.039858 2.764195 9.537503 3.967847 10.977513 7.504170 11.776036 11.720157 13.162076 13.114350 13.784616 3.943544 1.103151 7.255822 4.982950 5.978786 11.382477 11.290433 13.837866 13.756333 14.873777 4.233965 4.052767 4.829618 0.000000 5.051434 9.090050 2.400619 2.135134 6.893674 9.129407 5.499771 6.909179 4.508992 7.725851 3.120842 5.384317 2.927047 9.785508 4.283611 11.237261 7.662329 12.090132 11.932533 13.479546 13.341041 14.061604 3.597881 1.099606 7.615339 5.045871 6.375301 11.730683 11.452951 14.187041 13.951976 15.155673 4.322785 3.514150 4.251005 1.801773 0.000000 4.497919 10.251350 3.857622 2.042649 8.184991 9.976512 6.178698 7.622323 5.496433 8.632182 4.125241 5.677661 3.328532 10.783463 4.360514 12.238198 8.803911 12.957506 13.057779 14.361515 14.453718 15.062861 5.193447 1.100298 8.143270 6.240512 6.502856 12.480707 12.673575 14.981970 15.137496 16.156977 5.733946 5.202963 5.900627 1.810983 1.815783 0.000000 0.5499878 0.0783721 0.0687309 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 257 257 257 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79946 LenC2= 11979 LenP2D= 37298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.40D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 38 MxSgA2= 38. 1 Closed 1 0 1 -1508.17620933080 -1508.10887649847 0.067332832325 -1508.40184943349 -0.292972935016 -1508.43186745690 -0.030018023414 -1508.53484841959 -0.102980962682 -1508.54304852838 -0.008200108790 -1508.54443840874 -0.001389880359 -1508.54468494365 -0.000246534916 -1508.54470845563 -0.000023511973 -1508.54471208769 -0.000003632065 -1508.54472455807 -0.000012470377 -1508.54473145978 -0.000006901716 -1508.54472906111 0.000002398674 -1508.54473180158 -0.000002740472 -1508.54473188996 -0.000000088377 -1508.54473189080 -0.000000000838 -1508.54473189102 -0.000000000227 -1508.54473189106 -0.000000000033 -1508.54473189102 0.000000000034 -1508.54473189 19 1.503551413736e+03 -7.531189533056e+03 2.523797546499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250466 IEndB= 250466 NGot= 402653184 MDV= 402495811 LenX= 402495811 LenY= 402419194 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. -2.43643828e-01 8.99880034e-01 7.58589517e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026933229 -0.038595235 0.003812414 -0.011383876 0.002902703 -0.003776212 -0.001251855 0.005002038 -0.000562091 -0.000345209 0.000620869 -0.000000631 0.060575158 0.046528403 -0.032124318 0.005912307 -0.011721079 0.008699674 -0.017109701 -0.001535652 0.003654541 0.030657261 -0.019977139 0.012718332 -0.001967005 0.011598808 -0.002213620 -0.042417750 0.017801424 -0.007938889 0.004292766 -0.006805767 0.002521935 0.003077643 -0.007024889 0.004153298 -0.006050220 -0.009544179 0.002777253 0.001187627 0.005733195 -0.004141119 -0.027861866 0.021086635 -0.000903425 0.014539795 -0.004573470 0.003759531 -0.045097544 -0.039351223 0.027100777 0.001013710 -0.008844635 0.006844482 0.005415971 0.009061081 -0.006841298 -0.002853930 -0.008141025 0.006219074 -0.003557431 0.007109614 -0.005574329 -0.012517038 0.001809112 -0.001595923 0.009059020 0.004039216 -0.002792451 0.019841468 -0.002431994 -0.000671404 -0.002394858 0.003218722 -0.006649151 0.002586552 -0.002345583 -0.000914022 -0.001158432 -0.001396239 0.000549748 0.001999957 -0.000110460 0.000131039 0.000467451 -0.000273759 0.000194797 -0.002221109 -0.002501971 0.001897211 -0.001623115 0.002707760 -0.002143423 -0.003830050 0.000206269 -0.000222239 -0.005419142 0.000607936 -0.002766601 -0.004149870 0.007243962 -0.001273501 -0.005783485 0.005405806 0.003679369 0.002688703 0.003727470 -0.002753333 0.003449964 0.003702467 -0.000758234 0.005294905 0.005060807 -0.002097261 0.060575158 0.013687544 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1508.57013058517 -1508.57013814760 -0.000007562423 -1508.57013773178 0.000000415813 -1508.57013824815 -0.000000516363 -1508.57013826346 -0.000000015310 -1508.57013827426 -0.000000010804 -1508.57013827499 -0.000000000729 -1508.57013827507 -0.000000000081 -1508.57013827508 -0.000000000006 -1508.57013828 9 1.502343578446e+03 -7.460787924902e+03 2.489312273342e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250466 IEndB= 250466 NGot= 402653184 MDV= 402495811 LenX= 402495811 LenY= 402419194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.706849 -18.827766 -18.813371 -18.811225 -18.780167 -14.014253 -10.042854 -10.005297 -9.998757 -9.989562 -9.976700 -9.963387 -9.959189 -9.955888 -9.944967 -9.942779 -9.937171 -9.930952 -9.921349 -9.920094 -9.919506 -9.918774 -9.918727 -9.918232 -9.185687 -7.011880 -6.997692 -6.996951 -1.035840 -0.997095 -0.978714 -0.967496 -0.862563 -0.819758 -0.793966 -0.776143 -0.741903 -0.720090 -0.691847 -0.688153 -0.686246 -0.661049 -0.648244 -0.618437 -0.581083 -0.570909 -0.558170 -0.555808 -0.534451 -0.512164 -0.497329 -0.483126 -0.478257 -0.464794 -0.443703 -0.432852 -0.431078 -0.424411 -0.416191 -0.414502 -0.409248 -0.407165 -0.397686 -0.394447 -0.389470 -0.385477 -0.384410 -0.372461 -0.369532 -0.357774 -0.356338 -0.336740 -0.329463 -0.323508 -0.323146 -0.317074 -0.312592 -0.310159 -0.298234 -0.285527 -0.278747 -0.267392 -0.262979 -0.254650 -0.239365 -0.231501 -0.228333 -0.217424 -0.193074 -0.127324 -0.077319 -0.049090 -0.047999 -0.037727 -0.027607 0.002053 0.025347 0.040573 0.044847 0.065049 0.075695 0.082616 0.094186 0.097902 0.101615 0.103898 0.117288 0.123045 0.130119 0.132690 0.143372 0.150706 0.155494 0.158671 0.159777 0.163635 0.171293 0.173581 0.180338 0.196808 0.201017 0.203316 0.206049 0.210895 0.212804 0.227852 0.229406 0.234684 0.235539 0.239840 0.244070 0.254832 0.261243 0.263305 0.267960 0.271846 0.277754 0.284487 0.288901 0.296881 0.303124 0.305943 0.313705 0.315863 0.323835 0.328078 0.332116 0.338518 0.349464 0.349851 0.354781 0.361729 0.367231 0.367722 0.372365 0.383216 0.384683 0.387380 0.389209 0.393059 0.399724 0.401438 0.405138 0.416759 0.419164 0.425513 0.431624 0.435018 0.444933 0.449265 0.465143 0.475160 0.477021 0.497872 0.508119 0.516640 0.522500 0.530957 0.550007 0.554392 0.559668 0.570639 0.578210 0.597239 0.607735 0.617425 0.625526 0.625934 0.653405 0.663506 0.669046 0.678704 0.681942 0.694825 0.704880 0.716842 0.730667 0.734984 0.750297 0.774714 0.787157 0.805230 0.817666 0.825792 0.831950 0.840760 0.855297 0.875899 0.889319 0.898304 0.903241 0.916484 0.937366 0.952674 0.955953 0.982571 0.992685 1.006380 1.014997 1.025500 1.042909 1.045610 1.056229 1.070973 1.074213 1.082811 1.091723 1.103482 1.119544 1.127608 1.136747 1.166180 1.177780 1.194125 1.212936 1.224915 1.264753 1.303139 1.325130 1.342642 1.392843 1.439063 1.477243 1.480814 1.736209 1.744067 1.782339 1.830533 5.875486 5.910774 5.913930 8.828465 22.241191 22.341489 22.438426 22.483087 22.508442 22.510796 22.520613 22.543852 22.559947 22.582097 22.590686 22.645438 22.669539 22.675857 22.717795 22.734903 22.764627 22.782147 31.547576 41.521063 41.532039 41.546849 41.551920 217.731755 137.016902 29.114878 29.116316 29.116501 29.116506 22.045375 15.955697 15.953750 15.955488 15.955432 15.954790 15.953804 15.958124 15.958347 15.953464 15.954168 15.953474 15.953312 15.956144 15.954414 15.954377 15.955848 15.955812 15.951458 21.398362 20.478783 20.497789 20.498381 2.360997 2.476715 2.625958 2.689375 2.233434 1.868852 1.517349 2.225997 1.815528 1.686792 1.816564 1.768675 1.779732 1.675302 1.734372 1.764494 1.686781 1.664486 1.652458 1.618792 1.691057 1.742109 1.519136 1.456277 1.424174 1.614301 1.493513 1.286324 1.311109 1.562526 1.738771 1.254848 1.469176 1.549530 1.678973 1.544254 1.870860 1.277475 1.401261 1.301168 1.478852 1.895606 1.300367 1.727046 1.352039 1.411667 1.463077 1.618661 1.449343 2.027293 1.976206 1.966350 2.160566 2.369830 2.316512 1.545791 1.144504 2.267607 1.756936 1.687382 1.818961 1.689973 1.793082 1.441428 1.627124 1.873657 2.650302 1.870244 2.130332 1.999734 2.062907 2.528863 1.637526 1.484599 1.757007 1.298328 1.767004 1.517044 1.561526 1.187501 1.572909 1.499383 1.629655 2.146454 1.483112 1.413834 1.168263 1.885761 1.258930 1.360959 1.862799 1.656725 1.581003 1.714588 1.815980 1.541831 1.311696 1.120791 1.555459 1.528859 1.288333 1.309359 1.706741 1.642617 1.333547 1.369082 1.625960 1.313358 1.328543 1.874533 1.657348 1.745354 1.800747 1.366973 1.757183 1.454549 1.325930 1.622168 1.937556 1.956395 1.646396 1.864665 1.922169 2.063177 1.709374 1.565909 1.658556 1.513359 2.138984 1.622325 2.299159 2.221848 2.364276 1.946797 1.620451 2.037561 2.262865 1.526988 2.554794 2.034845 1.872713 1.792676 1.890751 1.521397 2.395968 1.509813 2.698279 2.547277 2.489153 1.676240 2.640800 2.507429 2.374252 1.994839 2.686717 2.453615 2.529058 3.204922 2.120096 2.048947 2.307328 2.410164 2.565059 2.985314 2.370174 2.501113 2.672678 2.465991 2.672654 2.623935 2.728387 2.455454 2.566781 2.642423 2.671018 2.761825 2.657082 2.548274 2.760603 2.681758 2.759994 2.800055 2.779719 2.863932 2.887000 2.968959 2.851957 2.883596 2.838076 2.944757 2.723912 2.815688 2.926332 2.662665 2.739790 2.605084 2.882521 2.768511 2.998496 3.053722 2.794144 2.868652 2.968321 3.101966 2.891375 2.901579 3.132265 3.064187 2.759570 3.054323 3.062223 2.812769 2.948975 3.394779 3.922509 2.966595 5.371408 5.418803 5.437169 4.987313 16.517615 16.583001 16.510967 34.868804 57.411027 57.408919 57.410303 57.409189 57.392732 57.390353 57.393988 57.405530 57.406177 57.405988 57.401355 57.394719 57.396564 57.394585 57.401792 57.396810 57.381219 57.384249 80.068260 105.843266 105.843161 105.841013 105.839969 561.948912 1.502343578446D+03 PT15325.600S Sat Mar 3 19:39:55 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.030847 -0.280520 -0.299418 -0.225020 -0.171729 -0.088512 0.543133 -0.362730 -0.497410 0.043181 0.245385 -0.435833 0.295727 0.082263 -0.356931 0.306617 0.123745 -0.380171 -0.339116 -0.224447 -0.230290 -0.231445 -0.541304 -0.498948 0.255741 0.282744 0.265065 0.270245 0.276100 0.236416 0.236394 0.236395 0.259556 0.236876 0.229939 0.236407 0.242783 0.228266 0.00000 -14.01425 -10.04285 -10.00530 -9.99876 -9.98956 -9.97670 -9.96339 -9.95919 -9.95589 -9.94497 -9.94278 -9.93717 -9.93095 -9.92135 -9.92009 -9.91951 -9.91877 -9.91873 -9.91823 -9.18569 -7.01188 -6.99769 -6.99695 -1.03584 -0.99709 -0.97871 -0.96750 -0.86256 -0.81976 -0.79397 -0.77614 -0.74190 -0.72009 -0.69185 -0.68815 -0.68625 -0.66105 -0.64824 -0.61844 -0.58108 -0.57091 -0.55817 -0.55581 -0.53445 -0.51216 -0.49733 -0.48313 -0.47826 -0.46479 -0.44370 -0.43285 -0.43108 -0.42441 -0.41619 -0.41450 -0.40925 -0.40716 -0.39769 -0.39445 -0.38947 -0.38548 -0.38441 -0.37246 -0.36953 -0.35777 -0.35634 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0.69483 0.70488 0.71684 0.73067 0.73498 0.75030 0.77471 0.78716 0.80523 0.81767 0.82579 0.83195 0.84076 0.85530 0.87590 0.88932 0.89830 0.90324 0.91648 0.93737 0.95267 0.95595 0.98257 0.99268 1.00638 1.01500 1.02550 1.04291 1.04561 1.05623 1.07097 1.07421 1.08281 1.09172 1.10348 1.11954 1.12761 1.13675 1.16618 1.17778 1.19412 1.21294 1.22491 1.26475 1.30314 1.32513 1.34264 1.39284 1.43906 1.47724 1.48081 1.73621 1.74407 1.78234 1.83053 5.87549 5.91077 5.91393 8.82847 22.24119 22.34149 22.43843 22.48309 22.50844 22.51080 22.52061 22.54385 22.55995 22.58210 22.59069 22.64544 22.66954 22.67586 22.71779 22.73490 22.76463 22.78215 31.54758 41.52106 41.53204 41.54685 41.55192 217.73175 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74384 1.22401 0.97475 1.01002 1.09162 0.92452 1.79745 1.78936 1.80053 0.22755 0.22842 0.22792 0.85781 0.75256 0.89045 0.84321 0.70009 0.93505 1.13248 0.85913 0.96007 0.91130 1.02519 1.14912 1.22091 0.21042 0.34534 0.45689 1.13231 0.85939 0.94111 0.90977 1.16987 0.98276 1.28062 0.37550 0.18733 0.45574 1.13230 0.85940 0.94448 0.89321 0.99193 1.23723 1.20578 0.18707 0.38340 0.40647 1.13251 0.85914 0.97458 0.86733 1.17726 1.14926 1.05215 0.32650 0.31831 0.37327 1.15980 0.83021 0.88712 0.78033 0.90995 1.09157 0.91222 -0.03199 0.26721 0.29036 1.17432 0.81389 0.75259 0.42590 0.90554 0.90293 0.80958 -0.14372 -0.37081 0.13328 1.17442 0.81381 0.75759 0.61616 0.92507 0.92694 0.73688 -0.00366 0.20957 0.21250 1.17427 0.81382 0.74370 0.61410 0.91314 0.93758 0.79636 0.12461 0.17186 0.25136 1.17432 0.81397 0.75428 0.42277 0.87879 0.86489 0.85437 -0.09492 0.06401 0.22681 1.17440 0.81388 0.76544 0.33528 0.92560 0.78424 0.83684 -0.01600 -0.05532 0.19420 1.17435 0.81396 0.74949 0.55668 0.90597 0.92314 0.79195 0.11720 0.19648 0.22993 1.17438 0.81388 0.76881 0.32796 0.77562 0.92372 0.84382 -0.00057 -0.08040 0.15844 1.17451 0.81380 0.79083 0.35612 0.93563 0.76317 0.80609 -0.08990 0.15806 0.20142 1.17441 0.81387 0.73273 0.75631 0.90416 0.80480 0.84859 0.07075 -0.03707 0.22401 1.17432 0.81387 0.75407 0.46519 0.88600 0.92048 0.81535 -0.09025 -0.20559 0.16512 1.17460 0.81379 0.79759 0.26192 0.77740 0.89816 0.77348 0.06342 0.13704 0.16380 1.17439 0.81400 0.75485 0.56578 0.93037 0.91183 0.76392 0.07114 0.16662 0.21615 1.17439 0.81401 0.75382 0.56006 0.92882 0.91470 0.76400 0.04365 0.16706 0.21928 1.17441 0.81413 0.75509 0.52573 0.92021 0.91292 0.77318 0.00501 0.11635 0.22433 1.17441 0.81414 0.75493 0.52985 0.92085 0.91177 0.77385 0.01285 0.10483 0.22789 1.17444 0.81415 0.75879 0.52861 0.94279 0.89098 0.75974 0.15001 0.00279 0.20735 1.17436 0.81427 0.74988 0.69583 0.90208 0.77471 0.95392 0.16597 0.11530 0.18856 1.17439 0.81427 0.75391 0.68337 0.85366 0.88854 0.88027 0.14210 0.14759 0.15267 0.51087 0.23230 0.50192 0.17687 0.51068 0.22665 0.51151 0.21831 0.51196 0.21796 0.51530 0.25175 0.51536 0.25200 0.51531 0.25124 0.51052 0.24780 0.51300 0.24780 0.51040 0.24623 0.51197 0.25926 0.51071 0.23646 0.51319 0.25075 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.019156 -0.270841 -0.294416 -0.241282 -0.230297 -0.096784 0.596491 -0.369278 -0.540797 0.040716 0.241444 -0.459134 0.294346 0.090271 -0.292575 0.301448 0.138799 -0.369055 -0.339780 -0.221351 -0.225364 -0.229647 -0.534889 -0.490776 0.256836 0.321213 0.262663 0.270172 0.270083 0.232952 0.232635 0.233448 0.241680 0.239204 0.243362 0.228770 0.252831 0.236059 0.00000 -6.25837338e-02 5.42037717e-01 -4.87619489e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1591 1.3777 -1.2394 1.8600 -112.2510 -142.1477 -149.5326 15.7961 -9.6168 -1.5552 22.3928 -7.5039 -14.8888 15.7961 -9.6168 -1.5552 -244.3334 51.8746 -109.3158 -59.1612 102.7489 -104.5805 -42.1628 16.3399 -34.2624 18.3060 -13667.9497 -2162.5021 -560.9385 1045.3200 -821.2242 773.8164 374.5598 -555.3227 414.8318 -2989.4159 -2999.6850 -463.4146 66.0174 -202.8956 230.7017 0 -1508.5701383 5.081E-9 9.168E-6 16.648477,-5.578993,-11.069484,11.7440009,-7.1498614,-1.1562467 C01 [X(C18H14Cl1N1O4)] -0.0625837 0.5420377 -0.4876195 @ -0.000001992 -0.000001019 -0.000003494 -0.000034743 -0.000007009 -0.000001447 -0.000013812 -0.000000352 0.000003708 0.000006201 -0.000020819 0.000012318 0.000002345 -0.000001351 -0.000003104 0.000000263 -0.000019183 0.000002960 -0.000006234 -0.000004243 -0.000002338 -0.000001374 -0.000006096 0.000003702 -0.000003219 -0.000002991 -0.000003403 -0.000017722 -0.000000805 -0.000004041 0.000013341 0.000014643 0.000000107 -0.000005888 0.000003975 0.000000659 -0.000019175 0.000019001 -0.000019977 0.000014685 0.000027476 -0.000008595 0.000022698 -0.000015238 0.000005486 0.000003752 -0.000004077 0.000001893 0.000030548 0.000010823 0.000012178 0.000003595 -0.000005307 0.000000082 0.000005409 0.000007037 -0.000000426 -0.000001175 -0.000006750 0.000000997 -0.000004029 0.000006498 -0.000002090 -0.000006758 0.000000448 -0.000000856 0.000003121 0.000002452 0.000012715 0.000019510 0.000024881 0.000008621 0.000004063 0.000000262 -0.000003952 0.000001295 -0.000000884 0.000002412 0.000000068 -0.000003079 -0.000003201 0.000000990 -0.000001709 -0.000002160 0.000000010 0.000000826 0.000001601 -0.000001238 -0.000003112 -0.000001937 -0.000001271 0.000002954 0.000000962 -0.000002888 -0.000000182 -0.000000567 -0.000005198 -0.000004285 -0.000004813 -0.000000248 0.000001894 0.000005181 -0.000000378 0.000004494 0.000003304 -0.000001870 -0.000005071 -0.000008445 -0.000001591 -0.000007254 -0.000003251 -0.000001094 -0.000006846 -0.000000792 329.6498999999998 AuxInfo=1/0/N:23,24,22,20,21,18,19,12,8,9,7,16,15,10,11,13,14,17,1,6,5,3,4,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:38ClOOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s3s9;s7;s4s11;s2s6;s1s12s13;s14;s2s5s10;s16;s16;s18;s19;s20s21;s3;s4;s8;s9;s12;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000266618 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H14ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 329.6498999999998 0 1 AuxInfo=1/0/N:23,24,22,20,21,18,19,12,8,9,7,16,15,10,11,13,14,17,1,6,5,3,4,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:38ClOOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s3s9;s7;s4s11;s2s6;s1s12s13;s14;s2s5s10;s16;s16;s18;s19;s20s21;s3;s4;s8;s9;s12;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15715.inp" -scrdir="/scratch/" chk=000266618-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 000266618 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000201 0.000038 0.037497 0.010690 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.790706e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1960.5619688286 276 644 276 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.6498999999998 AuxInfo=1/0/N:23,24,22,20,21,18,19,12,8,9,7,16,15,10,11,13,14,17,1,6,5,3,4,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:38ClOOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s3s9;s7;s4s11;s2s6;s1s12s13;s14;s2s5s10;s16;s16;s18;s19;s20s21;s3;s4;s8;s9;s12;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.799654 0.000000 5.197633 6.736493 0.000000 2.922013 8.577936 2.884299 0.000000 7.526707 2.345112 4.502290 6.681748 0.000000 7.557744 2.315284 7.009005 8.094295 3.606104 0.000000 4.112721 4.704217 3.768328 4.256070 3.550797 3.844072 0.000000 5.215283 3.701122 5.014949 5.698965 3.302829 2.431637 1.448365 0.000000 4.621157 4.805408 2.467130 3.775265 3.007486 4.626294 1.428426 2.549479 0.000000 6.582271 2.326843 5.583951 6.789008 2.531668 1.425433 2.605169 1.390588 3.218783 0.000000 4.116108 6.152666 1.402039 2.521064 4.165857 6.014000 2.466413 3.821003 1.403594 4.616085 0.000000 2.772298 6.040360 4.231754 3.686305 4.975695 4.841220 1.429178 2.452347 2.453107 3.810401 2.831768 0.000000 2.789838 7.246406 2.410724 1.379587 5.454755 6.715656 2.881211 4.327273 2.473916 5.411551 1.440612 2.473900 0.000000 8.726192 1.434964 7.527102 8.979326 3.483399 1.323135 4.815096 3.515852 5.314777 2.210494 6.716600 5.968178 7.605823 0.000000 1.813432 7.144874 3.699557 2.380251 5.734795 6.168859 2.449137 3.742975 2.807736 5.032645 2.441997 1.396958 1.423620 7.232025 0.000000 10.060491 2.470932 8.963100 10.428397 4.771660 2.505702 6.237741 4.889010 6.772183 3.644099 8.173700 7.329059 9.052748 1.457544 8.628853 0.000000 7.485466 1.452306 5.331423 7.129470 1.248445 2.370659 3.373145 2.628356 3.355109 1.489069 4.701157 4.766502 5.805486 2.297964 5.778543 3.670154 0.000000 10.337647 3.773973 9.908489 11.074142 5.967089 2.985216 6.819107 5.385924 7.583951 4.365458 8.981198 7.714982 9.696608 2.485814 9.081722 1.423322 4.779521 0.000000 11.226802 2.846455 9.582936 11.333450 5.151005 3.762454 7.264301 6.012493 7.586922 4.670431 8.961250 8.463548 9.976609 2.504482 9.702171 1.422187 4.274231 2.462825 0.000000 11.704227 4.921040 11.274506 12.481614 7.208351 4.391083 8.226613 6.792645 8.975376 5.759800 10.375294 9.107863 11.103974 3.776149 10.480105 2.450116 6.067067 1.407518 2.833139 0.000000 12.495066 4.256270 10.992745 12.713268 6.553607 4.951522 8.599511 7.299053 8.979802 5.994933 10.360084 9.749204 11.350232 3.789766 11.021729 2.450193 5.681025 2.832113 1.409815 2.452237 0.000000 12.716567 5.117905 11.770705 13.243740 7.462925 5.207577 9.026232 7.637400 9.601965 6.454817 11.003412 10.039434 11.865825 4.287245 11.376316 2.829794 6.448003 2.448872 2.449589 1.417135 1.415065 0.000000 6.529410 6.071490 1.472621 4.356234 3.730563 6.821206 4.274154 5.229780 2.846452 5.428776 2.454547 5.116746 3.756564 7.083788 4.895586 8.454391 4.791821 9.550750 8.876540 10.857636 10.274158 11.187446 0.000000 4.307380 9.189988 2.768742 1.480598 7.095777 9.014850 5.270202 6.707142 4.471043 7.645602 3.085990 4.950547 2.508246 9.769782 3.740290 11.225371 7.745668 11.992875 12.008229 13.392871 13.408609 14.052470 4.125999 0.000000 5.137916 4.340836 5.909143 6.171370 4.338994 2.512062 2.155151 1.099247 3.484243 2.070365 4.621151 2.572258 4.851087 3.794956 3.967975 5.000234 3.513101 5.200932 6.272624 6.575874 7.450422 7.584274 6.257960 7.312852 0.000000 5.713335 4.049295 2.729576 4.680994 2.001384 4.367629 2.174707 2.788279 1.092292 2.953706 2.169511 3.439247 3.464659 4.799805 3.899943 6.233611 2.617560 7.203704 6.888851 8.557285 8.297044 9.043119 2.500056 5.165858 3.861649 0.000000 2.883390 6.359841 5.325424 4.538324 5.661327 4.792830 2.194995 2.659491 3.452150 4.039418 3.925924 1.094249 3.455059 6.036806 2.158131 7.293215 5.234775 7.476000 8.535526 8.831289 9.742503 9.877812 6.188958 5.874065 2.300589 4.352797 0.000000 9.579266 4.105948 9.656090 10.553939 6.063636 2.654288 6.316267 4.868276 7.247379 4.077679 8.616025 7.056248 9.189638 2.681522 8.446409 2.173703 4.822729 1.094685 3.446415 2.186705 3.926592 3.449579 9.460344 11.562182 4.490297 7.020716 6.697242 0.000000 11.214272 2.469689 9.068933 11.038424 4.569581 4.044414 7.147483 6.033379 7.263305 4.645137 8.589694 8.443503 9.713525 2.721558 9.595091 2.178096 3.909719 3.449886 1.094224 3.927283 2.183592 3.446389 8.232499 11.600351 6.476384 6.450532 8.654621 4.341330 0.000000 12.066546 5.896284 12.046341 13.066716 8.131533 5.058818 8.820001 7.371997 9.685011 6.473231 11.071466 9.575547 11.698498 4.654789 10.966836 3.442840 6.950271 2.171011 3.928425 1.095290 3.444443 2.181555 11.719784 14.047955 7.006726 9.356025 9.183628 2.521142 5.022573 0.000000 13.398644 4.892649 11.574336 13.456113 7.080124 5.905156 9.428985 8.184802 9.691420 6.840662 11.045286 10.635999 12.109547 4.673736 11.870449 3.442499 6.344446 3.927371 2.172465 3.444828 1.095261 2.179797 10.745453 14.073635 8.416613 8.929727 10.693068 5.021847 2.514808 4.349452 0.000000 13.763479 6.186403 12.860370 14.335279 8.529074 6.283950 10.112002 8.715474 10.697586 7.546869 12.099015 11.104786 12.956913 5.382858 12.449932 3.925418 7.533930 3.440168 3.441207 2.182168 2.180505 1.095623 12.257452 15.147323 8.626205 10.133939 10.911159 4.356293 4.352148 2.512460 2.510885 0.000000 6.822404 5.536106 2.137646 4.868139 3.235236 6.402497 4.199235 4.994182 2.835132 5.051536 2.778036 5.178568 4.128021 6.586532 5.130671 7.925895 4.315344 9.051322 8.303899 10.334622 9.691545 10.625369 1.105377 4.657342 6.046160 2.291406 6.209451 9.007640 7.644305 11.215346 10.145131 11.687158 0.000000 7.245007 6.995264 2.050010 4.776978 4.654472 7.883929 5.343812 6.328679 3.918151 6.504324 3.326973 6.100446 4.460406 8.081312 5.726260 9.419597 5.783769 10.560532 9.751927 11.843658 11.133823 12.107858 1.099502 4.225618 7.352674 3.593524 7.186239 10.511407 9.040296 12.731389 11.538565 13.164675 1.808117 0.000000 6.770661 5.545059 2.134934 4.843099 3.264505 6.376142 4.160083 4.954892 2.819017 5.027712 2.766828 5.125726 4.106575 6.576046 5.085248 7.917646 4.319067 9.030978 8.310630 10.317123 9.697548 10.619742 1.105288 4.842821 5.997089 2.294926 6.149329 8.976907 7.663507 11.191046 10.160077 11.682210 1.804036 1.808193 0.000000 4.689510 8.920639 2.731587 2.135918 6.829384 8.834706 5.226487 6.608656 4.374056 7.470821 3.093043 5.039858 2.764195 9.537502 3.967848 10.977514 7.504170 11.776036 11.720158 13.162076 13.114351 13.784616 3.943543 1.103151 7.255823 4.982950 5.978786 11.382477 11.290433 13.837866 13.756333 14.873777 4.233965 4.052767 4.829618 0.000000 5.051433 9.090050 2.400619 2.135134 6.893673 9.129407 5.499771 6.909179 4.508991 7.725851 3.120842 5.384316 2.927046 9.785507 4.283611 11.237261 7.662328 12.090132 11.932532 13.479546 13.341041 14.061604 3.597881 1.099606 7.615339 5.045871 6.375300 11.730682 11.452950 14.187041 13.951975 15.155672 4.322785 3.514150 4.251004 1.801772 0.000000 4.497919 10.251350 3.857622 2.042650 8.184990 9.976512 6.178697 7.622324 5.496432 8.632181 4.125241 5.677661 3.328531 10.783463 4.360514 12.238198 8.803911 12.957507 13.057779 14.361515 14.453718 15.062861 5.193446 1.100298 8.143270 6.240512 6.502856 12.480706 12.673575 14.981970 15.137496 16.156976 5.733946 5.202963 5.900627 1.810983 1.815783 0.000000 C18H14ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.6498999999998 AuxInfo=1/0/N:23,24,22,20,21,18,19,12,8,9,7,16,15,10,11,13,14,17,1,6,5,3,4,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:38ClOOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s3s9;s7;s4s11;s2s6;s1s12s13;s14;s2s5s10;s16;s16;s18;s19;s20s21;s3;s4;s8;s9;s12;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5499878 0.0783721 0.0687309 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79946 LenC2= 11979 LenP2D= 37298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.40D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 253 253 255 255 255 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1508.22017716109 -1508.09052302706 0.129654134034 -1508.40739128549 -0.316868258439 -1508.42789445146 -0.020503165967 -1508.55307262275 -0.125178171288 -1508.56591399162 -0.012841368873 -1508.56924424833 -0.003330256703 -1508.56989896966 -0.000654721334 -1508.57000658812 -0.000107618460 -1508.57001263434 -0.000006046225 -1508.57013566309 -0.000123028750 -1508.57013899342 -0.000003330324 -1508.57013379955 0.000005193868 -1508.57014085423 -0.000007054675 -1508.57014106027 -0.000000206040 -1508.57014106415 -0.000000003887 -1508.57014106510 -0.000000000948 -1508.57014106517 -0.000000000065 -1508.57014106514 0.000000000026 -1508.57014107 19 1.502343381041e+03 -7.460787363729e+03 2.489311872794e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250918 IEndB= 250918 NGot= 402653184 MDV= 402495359 LenX= 402495359 LenY= 402418742 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652524 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= 650000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 3.61D+03 5.50D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.04D+03 6.21D+00. 114 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 3.38D+00 2.12D-01. 114 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 2.36D-03 6.29D-03. 97 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 6.79D-07 9.82D-05. 24 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 7.49D-11 6.42D-07. 2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 8.09D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 579 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 319.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 622.793 11.087 241.857 -0.776 0.255 94.112 1302.799 114.252 538.029 5.283 1.272 143.751 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4414S Sat Mar 3 19:58:49 2018 -100.70685 -18.82776 -18.81338 -18.81123 -18.78017 -14.01426 -10.04286 -10.00530 -9.99876 -9.98957 -9.97671 -9.96340 -9.95919 -9.95589 -9.94498 -9.94279 -9.93717 -9.93096 -9.92135 -9.92009 -9.91950 -9.91877 -9.91872 -9.91824 -9.18569 -7.01188 -6.99770 -6.99696 -1.03584 -0.99710 -0.97872 -0.96750 -0.86256 -0.81976 -0.79396 -0.77615 -0.74191 -0.72009 -0.69185 -0.68815 -0.68625 -0.66105 -0.64825 -0.61844 -0.58108 -0.57091 -0.55817 -0.55581 -0.53445 -0.51217 -0.49733 -0.48313 -0.47826 -0.46480 -0.44371 -0.43285 -0.43108 -0.42441 -0.41619 -0.41450 -0.40925 -0.40717 -0.39769 -0.39445 -0.38947 -0.38548 -0.38441 -0.37247 -0.36954 -0.35778 -0.35634 -0.33674 -0.32947 -0.32351 -0.32314 -0.31708 -0.31259 -0.31016 -0.29824 -0.28553 -0.27875 -0.26739 -0.26298 -0.25465 -0.23936 -0.23150 -0.22834 -0.21743 -0.19308 -0.12733 -0.07732 -0.04909 -0.04801 -0.03773 -0.02761 0.00205 0.02534 0.04057 0.04484 0.06506 0.07567 0.08260 0.09418 0.09791 0.10162 0.10390 0.11728 0.12304 0.13012 0.13268 0.14337 0.15070 0.15549 0.15867 0.15977 0.16362 0.17128 0.17357 0.18033 0.19682 0.20102 0.20331 0.20605 0.21089 0.21279 0.22777 0.22938 0.23469 0.23553 0.23983 0.24408 0.25483 0.26122 0.26330 0.26797 0.27182 0.27771 0.28448 0.28890 0.29689 0.30312 0.30592 0.31370 0.31583 0.32384 0.32807 0.33214 0.33852 0.34947 0.34986 0.35479 0.36173 0.36723 0.36772 0.37238 0.38323 0.38470 0.38740 0.38921 0.39307 0.39974 0.40145 0.40511 0.41679 0.41918 0.42553 0.43163 0.43502 0.44496 0.44926 0.46516 0.47516 0.47702 0.49787 0.50810 0.51663 0.52251 0.53094 0.55001 0.55441 0.55968 0.57064 0.57821 0.59724 0.60774 0.61744 0.62554 0.62593 0.65344 0.66353 0.66904 0.67870 0.68196 0.69483 0.70489 0.71686 0.73067 0.73499 0.75029 0.77473 0.78717 0.80522 0.81766 0.82578 0.83195 0.84073 0.85529 0.87589 0.88928 0.89828 0.90323 0.91646 0.93733 0.95265 0.95594 0.98257 0.99265 1.00635 1.01498 1.02548 1.04290 1.04561 1.05623 1.07096 1.07421 1.08281 1.09175 1.10344 1.11953 1.12761 1.13676 1.16615 1.17778 1.19412 1.21289 1.22491 1.26475 1.30312 1.32506 1.34265 1.39283 1.43907 1.47723 1.48082 1.73623 1.74407 1.78235 1.83054 5.87550 5.91077 5.91404 8.82848 22.24119 22.34149 22.43842 22.48309 22.50844 22.51079 22.52061 22.54386 22.55994 22.58209 22.59069 22.64543 22.66954 22.67586 22.71779 22.73489 22.76463 22.78214 31.54757 41.52106 41.53204 41.54684 41.55192 217.73175 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.019209 -0.270895 -0.294392 -0.241284 -0.230247 -0.096751 0.596436 -0.369318 -0.540744 0.040722 0.241377 -0.459181 0.294356 0.090402 -0.292455 0.301521 0.138721 -0.369149 -0.339785 -0.221329 -0.225418 -0.229671 -0.534930 -0.490807 0.256833 0.321257 0.262681 0.270176 0.270079 0.232935 0.232646 0.233458 0.241677 0.239226 0.243370 0.228787 0.252842 0.236064 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 C C C C C C C C C C C C C C C C C C -0.019209 -0.270895 -0.294392 -0.241284 -0.230247 -0.096751 0.596436 -0.112485 -0.219487 0.040722 0.241377 -0.196500 0.294356 0.090402 -0.292455 0.301521 0.138721 -0.098972 -0.069706 0.011606 0.007228 0.003787 0.189343 0.226887 0.00000 1.44325104e-01 6.64323534e-01 2.70701780e-01 6.22792513e+02 1.10867944e+01 2.41856705e+02 -7.75629512e-01 2.54513591e-01 9.41121285e+01 -3.7635 -0.0020 -0.0017 -0.0010 2.2349 6.2329 23.9351 30.8376 38.9955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9127 30.8108 38.9896 50.4936 62.9797 77.8838 86.5208 100.9796 119.4926 161.1057 162.2354 167.7579 197.4120 200.4851 209.2020 210.4177 216.2532 272.9043 295.7225 317.6133 329.4439 340.0254 383.2363 392.7616 402.6765 406.3359 425.8067 491.0459 509.5018 534.3482 535.5395 570.9556 612.4883 625.0317 640.8037 655.2126 673.0827 697.5530 708.8937 741.9206 746.5925 755.7992 771.2469 784.2729 811.7571 821.6432 858.4872 860.6936 926.0019 926.5675 946.0178 960.3217 962.0344 965.7157 987.9325 992.3736 1006.0790 1015.9185 1029.6453 1043.0538 1084.9126 1107.0183 1110.1969 1125.4280 1129.7846 1158.5883 1163.8678 1174.4782 1186.5432 1235.3475 1249.4210 1280.9355 1299.2752 1320.4173 1357.0803 1387.2900 1391.8605 1423.6033 1436.3514 1438.5935 1447.4259 1456.1274 1461.0540 1468.6906 1469.3117 1469.9129 1483.1527 1534.5216 1539.7851 1583.2334 1595.0522 1609.7462 1635.0955 1670.8587 2982.4073 3006.4641 3078.4085 3111.7549 3119.4880 3131.7243 3135.4040 3141.6010 3143.3484 3155.6406 3156.2616 3161.4764 3166.4777 3174.8228 5.2344 4.7736 3.5142 5.9339 5.5047 4.1157 6.0018 5.4038 3.4604 6.3097 6.6959 1.6525 4.9455 2.0733 6.6601 4.7031 3.8787 2.0662 3.3014 5.3324 5.3632 6.4384 7.8631 7.0047 2.9071 5.5493 4.2394 4.1296 7.0529 7.5220 5.3503 7.1698 6.4413 4.2321 6.1423 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