Gaussian 09 GINC-KIMIK2154 CBGUSER 000151866 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 300.2261999999998 0 1 AuxInfo=1/0/N:24,15,16,17,18,10,11,12,13,22,20,21,23,6,7,8,9,14,19,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1/rA:38OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s3s6;s3s7;s6;s7;s8;s9;s4;s10;s11;s12s15;s13s16;s1s14;s14;s19;s20;s2s21s22;s1;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7161.inp" -scrdir="/scratch/" chk=000151866.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 14 14 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 21 21 22 22 24 24 24 19 24 23 8 9 5 14 6 7 8 10 9 11 12 13 15 25 16 26 17 27 18 28 19 20 17 29 18 30 31 32 21 22 33 23 34 23 35 36 37 38 1.3803 1.414 1.226 1.3469 1.3471 1.4081 1.2892 1.3985 1.3986 1.4052 1.4058 1.405 1.4058 1.3925 1.3924 1.3916 1.0868 1.3917 1.0871 1.397 1.0886 1.3971 1.0885 1.487 1.4827 1.389 1.0856 1.389 1.0856 1.0862 1.0861 1.3358 1.3342 1.0825 1.4769 1.0848 1.4758 1.0844 1.0957 1.0952 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 19 8 5 4 4 6 5 5 8 5 5 9 3 3 6 3 3 7 6 6 15 7 7 16 8 8 17 9 9 18 4 4 19 10 10 17 11 11 18 12 12 15 13 13 16 1 1 14 14 14 22 19 19 23 20 20 23 2 2 21 1 1 1 36 36 37 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 9 14 6 7 7 8 10 10 9 11 11 6 12 12 7 13 13 15 25 25 16 26 26 17 27 27 18 28 28 19 20 20 17 29 29 18 30 30 15 31 31 16 32 32 14 21 21 22 33 33 23 34 34 23 35 35 21 22 22 36 37 38 37 38 38 110.7624 120.0971 115.6203 119.7095 119.7206 120.5698 117.7739 121.7831 120.4431 117.7799 121.7717 120.4484 121.8915 120.0657 118.0428 121.8877 120.0624 118.0499 120.3829 121.9182 117.6979 120.38 121.8957 117.7233 121.6577 119.7683 118.574 121.6548 119.778 118.5672 121.0087 121.9439 117.0473 119.5044 120.2393 120.2563 119.5049 120.2478 120.2472 119.9691 119.9353 120.0955 119.962 119.9364 120.1017 116.8263 122.194 120.9797 121.5691 122.2764 116.1545 121.6815 121.1445 117.1739 121.2923 121.064 117.6437 121.2661 121.3039 117.43 111.278 111.6761 108.114 109.9843 107.8171 107.8126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 24 24 19 19 19 9 9 8 8 14 14 5 5 4 4 7 7 4 4 6 6 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 3 3 6 6 3 3 7 7 6 6 25 25 7 7 26 26 8 8 27 27 9 9 28 28 4 4 20 20 4 4 19 19 10 10 29 29 11 11 30 30 1 1 14 14 14 14 33 33 19 19 34 34 20 20 35 35 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 24 24 24 8 8 9 9 5 5 14 14 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 14 21 36 37 38 6 12 7 13 6 7 19 20 8 10 8 10 9 11 9 11 3 12 3 12 15 25 15 25 3 13 3 13 16 26 16 26 17 27 17 27 18 28 18 28 17 29 17 29 18 30 18 30 15 31 15 31 16 32 16 32 1 21 1 21 22 33 22 33 12 31 12 31 13 32 13 32 23 34 23 34 23 35 23 35 2 22 2 22 2 21 2 21 89.9979 -89.9991 62.5891 -60.7411 -179.1895 -0.0011 179.9952 0.0069 -179.9973 90.0012 -90.0589 -179.9831 -0.0016 179.9496 -0.0571 0.0103 -179.9964 -179.9442 0.0446 -0.0049 179.9839 -0.0075 179.9962 179.9991 0.0028 179.9969 0.3468 -0.01 -179.66 -0.0039 -179.9998 -179.9928 0.0113 179.992 -0.3797 -0.0195 179.6088 -179.9927 -0.0012 0.0037 179.9953 -179.9987 0.0029 -0.0028 179.9988 0.0106 -179.9183 179.6751 -0.2537 0.0187 179.9178 -179.6247 0.2743 -0.0031 179.9755 -179.9948 -0.0162 0.0022 -179.9773 -179.9993 0.0211 -0.0136 179.9835 -179.996 0.0011 179.9993 0.0198 -0.0186 -179.998 -0.0041 -179.9827 179.9247 -0.0539 -0.0101 179.9694 -179.9092 0.0703 -179.9995 -0.0667 0.0036 179.9363 0.0303 -179.991 -179.9891 -0.0103 -179.9681 0.0071 0.0966 -179.9282 179.9506 -0.0245 -0.0288 179.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 228 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= 14878 NPrTT= 77574 LenC2= 13126 LenP2D= 42161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.69D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00440 0.00849 0.01063 0.01333 0.01515 0.01781 0.01977 0.02038 0.02047 0.02062 0.02069 0.02083 0.02097 0.02110 0.02118 0.02135 0.02153 0.02154 0.02155 0.02164 0.02183 0.02184 0.02194 0.02196 0.02203 0.02214 0.02217 0.02259 0.02336 0.02373 0.02652 0.03901 0.05813 0.09979 0.10607 0.13196 0.15287 0.15872 0.15989 0.15995 0.15999 0.16000 0.16000 0.16000 0.16007 0.16043 0.16103 0.16296 0.16739 0.21995 0.22001 0.22072 0.22534 0.22568 0.22911 0.24130 0.24471 0.24538 0.24689 0.24901 0.24940 0.25010 0.25075 0.25478 0.26544 0.31174 0.31873 0.33595 0.34171 0.34342 0.34504 0.34717 0.34981 0.34991 0.35092 0.35150 0.35261 0.35273 0.35323 0.35326 0.35396 0.35424 0.35468 0.35986 0.38689 0.39147 0.40290 0.41791 0.42027 0.44086 0.44240 0.44674 0.44887 0.45473 0.45722 0.45765 0.46945 0.47008 0.47099 0.48066 0.49422 0.54036 0.54325 0.54881 0.59489 0.63594 0.75055 0.90157 RFO step: Lambda=-2.85067924D-07. 1 2 3 0.00109354 0.00000198 0.00000000 0.00000195 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.61639 2.79488 2.42058 2.58996 2.59360 2.64210 2.49934 2.72248 2.71457 2.76309 2.71707 2.75071 2.71180 2.72181 2.71895 2.63241 2.06842 2.63449 2.06931 2.62777 2.06762 2.63106 2.06766 2.82403 2.79432 2.71451 2.06971 2.71457 2.06996 2.06981 2.07009 2.61462 2.58111 2.06909 2.76373 2.06666 2.81600 2.07014 2.08446 2.07892 2.08071 2.17851 2.05505 2.22371 2.14181 2.06018 2.07456 2.05255 2.16007 2.06975 2.06674 2.13666 2.07941 2.16252 2.04799 2.07267 2.15392 2.05713 2.07213 2.10999 2.09130 2.08188 2.10471 2.07283 2.10564 2.11202 2.03814 2.13297 2.10781 2.04318 2.13219 2.08215 2.15249 2.04647 2.10417 2.09197 2.08704 2.10170 2.09531 2.08617 2.09721 2.09937 2.08656 2.10054 2.09718 2.08546 2.16943 2.01929 2.09418 2.12805 2.03793 2.11646 2.13956 2.08667 2.05694 2.11439 2.13376 2.03499 2.13760 2.10214 2.04342 1.94293 1.93924 1.80574 1.90581 1.93014 1.93881 0.29871 -2.86840 0.84028 -1.28796 2.91355 -0.02895 3.11788 0.00824 -3.13683 1.09168 -2.17507 -3.03738 0.17549 3.04379 -0.05373 0.02834 -3.06918 -3.06844 0.10281 -0.04707 3.12418 0.01067 -3.13623 3.11054 -0.03636 3.12814 -0.00877 0.03103 -3.10589 0.02985 -3.10824 -3.14041 0.00469 3.11613 -0.02966 0.00440 -3.14139 -3.12869 0.00198 0.01787 -3.13466 3.13802 -0.00524 -0.00689 3.13305 -0.00641 3.14062 3.13052 -0.00563 -0.01140 3.13022 3.13447 -0.00710 0.00699 3.13771 -3.12307 0.00765 0.00007 -3.13985 -3.13977 0.00348 0.05308 -3.06198 3.12769 0.01264 3.04530 -0.05541 -0.02637 -3.12708 -0.01318 3.13921 3.12299 -0.00781 0.00923 -3.13401 -3.13238 0.00755 -3.11666 0.03047 0.00060 -3.13545 0.02613 -3.10574 3.12502 -0.00685 -3.13769 -0.00180 -0.00155 3.13435 3.12432 -0.01170 -0.02647 3.12070 -0.00005 0.00007 -0.00009 0.00001 0.00001 0.00008 -0.00005 -0.00008 -0.00004 0.00005 0.00000 0.00007 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 0.00006 0.00000 0.00003 -0.00003 0.00000 -0.00003 -0.00001 -0.00010 -0.00010 0.00005 0.00005 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00002 -0.00004 -0.00004 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00007 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00001 0.00000 -0.00002 -0.00002 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 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00010 -0.00037 0.00002 -0.00004 -0.00003 -0.00014 -0.00011 0.00006 0.00003 -0.00013 -0.00001 -0.00014 -0.00004 -0.00007 -0.00006 0.00003 -0.00003 0.00004 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00023 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00006 0.00000 -0.00003 0.00000 -0.00003 0.00007 0.00004 0.00005 0.00004 0.00000 0.00009 -0.00002 -0.00009 0.00005 -0.00007 0.00001 0.00004 -0.00005 0.00001 -0.00004 0.00000 0.00004 -0.00001 -0.00002 0.00003 -0.00002 0.00009 -0.00007 0.00000 0.00006 -0.00005 -0.00001 0.00006 -0.00004 0.00000 0.00004 -0.00004 0.00001 -0.00001 -0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00002 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-0.00018 -0.00033 -0.00024 -0.00018 0.00016 -0.00010 0.00006 0.00000 0.00030 -0.00007 -0.00014 -0.00011 0.00005 0.00005 0.00014 0.00006 -0.00002 -0.00001 0.00002 0.00003 0.00002 0.00000 0.00006 -0.00001 0.00006 -0.00001 0.00020 0.00006 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00006 -0.00001 0.00004 0.00004 0.00001 0.00019 0.00001 0.00007 -0.00003 -0.00002 -0.00017 0.00001 -0.00032 -0.00031 0.00013 0.00017 -0.00007 0.00000 0.00008 -0.00007 0.00004 0.00004 0.00000 0.00004 -0.00004 -0.00003 0.00006 -0.00004 -0.00007 0.00004 0.00003 -0.00005 0.00013 -0.00008 -0.00001 0.00016 -0.00015 -0.00002 0.00015 -0.00013 -0.00013 0.00013 0.00000 0.00001 -0.00004 0.00003 0.00002 -0.00008 0.00007 0.00004 -0.00010 0.00006 0.00005 -0.00011 0.00006 -0.00018 0.00023 -0.00008 0.00001 -0.00016 0.00013 0.00011 -0.00017 0.00006 0.00003 -0.00004 0.00001 0.00008 0.00001 -0.00008 0.00039 -0.00037 0.00012 -0.00007 -0.00030 0.00023 0.00168 0.00071 -0.00312 -0.00305 -0.00322 0.00014 0.00012 -0.00002 0.00006 0.00102 0.00087 -0.00088 -0.00081 -0.00028 -0.00063 -0.00011 -0.00046 0.00042 0.00013 0.00023 -0.00006 -0.00008 -0.00005 0.00025 0.00028 0.00015 0.00003 -0.00020 -0.00032 -0.00017 -0.00025 0.00010 0.00003 0.00020 0.00008 -0.00009 -0.00020 -0.00011 -0.00005 -0.00013 -0.00007 -0.00005 -0.00005 0.00002 0.00002 -0.00004 -0.00009 0.00008 0.00003 0.00010 0.00007 0.00021 0.00019 -0.00010 0.00001 -0.00017 -0.00007 -0.00001 0.00003 -0.00001 0.00003 -0.00006 0.00095 -0.00012 0.00088 -0.00094 -0.00058 -0.00087 -0.00051 0.00019 0.00009 0.00025 0.00014 -0.00005 -0.00010 -0.00002 -0.00007 0.00039 0.00060 -0.00053 -0.00033 0.00048 0.00038 0.00010 0.00000 -0.00052 0.00012 -0.00073 -0.00009 0.00055 -0.00008 0.00064 0.00001 -0.00029 -0.00021 -0.00008 0.00001 -0.00002 0.00016 -0.00018 -0.00007 -0.00008 -0.00008 0.00004 0.00000 0.00002 -0.00008 -0.00007 0.00005 0.00000 0.00006 0.00000 0.00008 -0.00001 0.00008 -0.00001 -0.00004 0.00007 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00009 -0.00001 0.00004 -0.00002 0.00002 0.00016 0.00001 0.00005 0.00004 0.00001 -0.00011 0.00005 -0.00032 -0.00022 0.00011 0.00008 -0.00002 -0.00007 0.00009 -0.00004 -0.00001 0.00005 -0.00003 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00009 0.00013 -0.00004 -0.00005 0.00019 -0.00013 -0.00003 0.00022 -0.00019 -0.00002 0.00019 -0.00017 -0.00012 0.00012 -0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00006 0.00007 0.00004 -0.00010 0.00007 0.00003 -0.00010 0.00007 -0.00033 0.00032 0.00001 0.00003 -0.00007 0.00004 0.00008 -0.00008 0.00000 0.00003 -0.00002 -0.00001 0.00007 0.00005 -0.00011 0.00046 -0.00013 0.00009 -0.00042 -0.00007 0.00011 0.00008 -0.00018 -0.00486 -0.00454 -0.00466 0.00003 -0.00001 0.00002 0.00007 0.00024 -0.00004 -0.00097 -0.00022 -0.00040 -0.00054 -0.00012 -0.00026 0.00045 0.00032 0.00016 0.00002 0.00002 0.00006 0.00015 0.00019 0.00005 -0.00003 -0.00009 -0.00017 -0.00012 -0.00017 0.00002 -0.00004 0.00013 0.00017 -0.00001 0.00003 -0.00009 -0.00007 -0.00013 -0.00010 -0.00001 -0.00001 0.00004 0.00005 -0.00007 -0.00011 0.00000 -0.00003 0.00005 0.00007 0.00001 0.00003 -0.00003 -0.00002 -0.00006 -0.00005 0.00001 0.00004 0.00000 0.00003 0.00010 0.00037 -0.00059 -0.00032 -0.00046 -0.00047 0.00027 0.00027 0.00014 0.00012 0.00017 0.00016 -0.00005 -0.00009 -0.00007 -0.00011 0.00034 0.00035 0.00008 0.00009 0.00002 -0.00001 0.00002 -0.00001 -0.00035 0.00021 -0.00036 0.00020 0.00028 -0.00026 0.00031 -0.00023 2.61610 2.79467 2.42050 2.58997 2.59358 2.64226 2.49916 2.72241 2.71449 2.76301 2.71711 2.75071 2.71182 2.72173 2.71889 2.63246 2.06842 2.63455 2.06930 2.62785 2.06762 2.63114 2.06765 2.82399 2.79439 2.71448 2.06972 2.71454 2.06997 2.06982 2.07010 2.61471 2.58110 2.06912 2.76371 2.06667 2.81616 2.07015 2.08451 2.07897 2.08073 2.17840 2.05509 2.22339 2.14159 2.06028 2.07464 2.05253 2.16000 2.06984 2.06670 2.13665 2.07946 2.16248 2.04803 2.07266 2.15388 2.05718 2.07212 2.10990 2.09143 2.08184 2.10466 2.07301 2.10550 2.11199 2.03836 2.13278 2.10779 2.04337 2.13202 2.08202 2.15260 2.04643 2.10417 2.09193 2.08708 2.10170 2.09525 2.08623 2.09724 2.09926 2.08663 2.10057 2.09708 2.08553 2.16910 2.01961 2.09419 2.12809 2.03786 2.11650 2.13964 2.08660 2.05694 2.11442 2.13374 2.03499 2.13767 2.10219 2.04331 1.94340 1.93910 1.80583 1.90539 1.93008 1.93891 0.29879 -2.86858 0.83543 -1.29250 2.90889 -0.02892 3.11788 0.00826 -3.13676 1.09192 -2.17511 -3.03835 0.17527 3.04340 -0.05427 0.02823 -3.06944 -3.06799 0.10312 -0.04691 3.12421 0.01069 -3.13617 3.11069 -0.03617 3.12819 -0.00880 0.03093 -3.10605 0.02973 -3.10841 -3.14039 0.00465 3.11626 -0.02949 0.00439 -3.14136 -3.12878 0.00191 0.01774 -3.13476 3.13800 -0.00524 -0.00685 3.13309 -0.00648 3.14052 3.13053 -0.00566 -0.01134 3.13029 3.13449 -0.00706 0.00696 3.13768 -3.12313 0.00760 0.00008 -3.13981 -3.13977 0.00352 0.05318 -3.06160 3.12710 0.01231 3.04484 -0.05587 -0.02610 -3.12681 -0.01304 3.13934 3.12316 -0.00764 0.00918 -3.13410 -3.13246 0.00745 -3.11632 0.03082 0.00069 -3.13536 0.02615 -3.10575 3.12503 -0.00686 -3.13804 -0.00159 -0.00190 3.13454 3.12460 -0.01195 -0.02616 3.12047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000024 0.007431 0.001094 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.608430e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 21 21 22 22 24 24 24 19 24 23 8 9 5 14 6 7 8 10 9 11 12 13 15 25 16 26 17 27 18 28 19 20 17 29 18 30 31 32 21 22 33 23 34 23 35 36 37 38 1.3845 1.479 1.2809 1.3705 1.3725 1.3981 1.3226 1.4407 1.4365 1.4622 1.4378 1.4556 1.435 1.4403 1.4388 1.393 1.0946 1.3941 1.095 1.3906 1.0941 1.3923 1.0942 1.4944 1.4787 1.4365 1.0952 1.4365 1.0954 1.0953 1.0954 1.3836 1.3659 1.0949 1.4625 1.0936 1.4902 1.0955 1.103 1.1001 1.1011 -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 = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 19 8 5 4 4 6 5 5 8 5 5 9 3 3 6 3 3 7 6 6 15 7 7 16 8 8 17 9 9 18 4 4 19 10 10 17 11 11 18 12 12 15 13 13 16 1 1 14 14 14 22 19 19 23 20 20 23 2 2 21 1 1 1 36 36 37 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 9 14 6 7 7 8 10 10 9 11 11 6 12 12 7 13 13 15 25 25 16 26 26 17 27 27 18 28 28 19 20 20 17 29 29 18 30 30 15 31 31 16 32 32 14 21 21 22 33 33 23 34 34 23 35 35 21 22 22 36 37 38 37 38 38 124.8196 117.7456 127.4091 122.7165 118.0394 118.8633 117.6024 123.763 118.5879 118.4154 122.4218 119.1414 123.9032 117.3412 118.755 123.4105 117.8651 118.7241 120.8935 119.8227 119.2832 120.5912 118.7642 120.6441 121.0098 116.7768 122.2103 120.7685 117.0657 122.1658 119.2981 123.3284 117.2542 120.5601 119.8608 119.5784 120.4188 120.0527 119.5285 120.161 120.2849 119.5512 120.3523 120.1597 119.488 124.2993 115.6967 119.9879 121.9284 116.7648 121.2643 122.5877 119.5577 117.854 121.1455 122.2557 116.5966 122.4757 120.444 117.0794 111.3218 111.11 103.4613 109.1948 110.589 111.0854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 24 24 19 19 19 9 9 8 8 14 14 5 5 4 4 7 7 4 4 6 6 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 3 3 6 6 3 3 7 7 6 6 25 25 7 7 26 26 8 8 27 27 9 9 28 28 4 4 20 20 4 4 19 19 10 10 29 29 11 11 30 30 1 1 14 14 14 14 33 33 19 19 34 34 20 20 35 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 19 19 24 24 24 8 8 9 9 5 5 14 14 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 14 21 36 37 38 6 12 7 13 6 7 19 20 8 10 8 10 9 11 9 11 3 12 3 12 15 25 15 25 3 13 3 13 16 26 16 26 17 27 17 27 18 28 18 28 17 29 17 29 18 30 18 30 15 31 15 31 16 32 16 32 1 21 1 21 22 33 22 33 12 31 12 31 13 32 13 32 23 34 23 34 23 35 23 35 2 22 2 22 2 21 2 17.1146 -164.347 48.1445 -73.7947 166.9342 -1.6586 178.6416 0.4723 -179.727 62.5487 -124.6223 -174.029 10.0546 174.3966 -3.0783 1.624 -175.8509 -175.8089 5.8903 -2.6967 179.0026 0.6115 -179.6927 178.2208 -2.0834 179.2292 -0.5026 1.7776 -177.9541 1.7102 -178.0889 -179.932 0.2689 178.5409 -1.6996 0.252 -179.9884 -179.2605 0.1132 1.0237 -179.6025 179.7951 -0.3 -0.3945 179.5103 -0.3674 179.9444 179.3658 -0.3224 -0.653 179.3484 179.592 -0.4066 0.4005 179.7773 -178.9387 0.4381 0.0041 -179.9004 -179.8958 0.1997 3.041 -175.4383 179.2033 0.724 174.483 -3.1745 -1.5111 -179.1687 -0.755 179.8636 178.9341 -0.4473 0.529 -179.5658 -179.4724 0.4328 -178.5713 1.746 0.0346 -179.6481 1.4971 -177.9455 179.0503 -0.3924 -179.7764 -0.1029 -0.0886 179.5849 179.0103 -0.6702 -1.5168 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2261999999998 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3.984234 2.159344 3.494145 1.095473 2.209602 6.391123 4.454802 6.106151 7.792872 8.751591 5.855914 8.134627 7.395270 9.264530 2.518790 4.388682 0.000000 2.142540 6.311229 6.165693 2.666596 3.658416 4.248827 4.566061 5.511939 5.755495 4.141274 4.786713 6.430337 6.853776 3.055608 5.289725 6.038353 6.345165 6.973701 2.814495 4.443598 4.029967 5.289442 5.169193 1.103048 3.488168 4.237372 7.399688 7.767423 5.608392 6.496775 7.280683 7.972226 5.006491 4.412750 6.339340 0.000000 2.137677 6.602659 6.098909 2.553949 3.580239 4.670922 3.985440 5.811580 5.313052 5.056737 3.673266 7.001539 6.136280 3.168314 6.360918 4.778115 7.236274 5.920209 2.966550 4.630718 4.258008 5.532930 5.434523 1.100119 4.579018 2.917148 7.874776 7.153317 6.888437 5.020094 8.266815 6.828372 5.155159 4.637502 6.591385 1.795806 0.000000 2.039096 6.727428 7.630750 3.915092 5.065877 5.909331 5.702316 7.148017 6.994263 5.911684 5.487013 8.165684 7.888373 4.133494 7.091314 6.576397 8.147603 7.713202 3.345118 5.573112 4.336980 6.205934 5.726760 1.101066 5.205676 4.696843 9.104078 8.874526 7.375792 6.749407 9.091442 8.604840 6.294988 4.331597 7.300322 1.811980 1.814983 0.000000 0.3308516 0.1736991 0.1366663 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= 262 263 263 263 263 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 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= 14878 NPrTT= 77574 LenC2= 12955 LenP2D= 41401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.25D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 260 260 260 260 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1028.71766790536 -1028.71100365555 0.006664249814 -1027.72696192675 0.984041728799 -1028.89440156202 -1.167439635276 -1028.82245656534 0.071944996680 -1028.95927966305 -0.136823097707 -1029.04672522885 -0.087445565796 -1029.04762547298 -0.000900244138 -1029.04936005419 -0.001734581209 -1029.04953491082 -0.000174856630 -1029.04954413978 -0.000009228954 -1029.04983115811 -0.000287018334 -1029.04981777135 0.000013386757 -1029.04983247876 -0.000014707411 -1029.04983244408 0.000000034685 -1029.04983284226 -0.000000398177 -1029.04983291599 -0.000000073730 -1029.04983292024 -0.000000004254 -1029.04983292042 -0.000000000174 -1029.04983292048 -0.000000000065 -1029.04983292044 0.000000000036 -1029.04983292 21 1.025976647383e+03 -6.214242210156e+03 2.250227804932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659646423. IVT= 238922 IEndB= 238922 NGot= 2818572288 MDV= 2168658286 LenX= 2168658286 LenY= 2168586021 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.93722266e-02 -6.49356002e-01 3.95701225e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 7 6 6 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 0.000943827 0.026978848 0.001335082 0.052232825 0.005259293 -0.043923435 -0.033303468 -0.001064988 -0.015470107 -0.016844924 -0.002844073 0.020708081 0.008905980 -0.000214587 0.014190764 0.023243751 -0.000085574 0.012933927 0.023205677 0.001277801 0.013054609 -0.010975029 0.014807859 -0.001563769 -0.009492152 -0.015540120 -0.003612466 0.010602977 -0.024846142 0.001858336 0.009062560 0.025559115 0.005429384 -0.019388078 -0.037118890 -0.012040718 -0.023599561 0.035962456 -0.007399532 0.021706085 0.003159379 -0.026434332 0.027688243 0.002042945 0.011735260 0.027616107 -0.000428188 0.011498580 -0.029399820 0.005772970 -0.012423410 -0.028563521 -0.007741459 -0.013260804 -0.028374483 0.003348721 0.007512601 -0.008814858 -0.000804332 0.010084315 0.018347872 0.002986675 -0.017730601 0.018109896 0.001682516 -0.012434693 -0.035825540 -0.002591945 0.033163358 0.004307997 -0.027189106 0.022168358 0.004379842 0.004034516 0.003039225 0.004452494 -0.004044825 0.002629593 -0.003810695 0.004504897 -0.001202211 -0.003319689 -0.004721133 -0.001806844 0.003752754 -0.005289053 0.001390259 0.003238987 0.005263495 0.002106340 -0.003643987 -0.004750535 -0.001925006 -0.004240205 0.004579459 -0.001342818 -0.010599118 -0.000819216 0.006163885 0.006843972 0.000640101 0.001643590 0.002064549 0.000595379 -0.007945297 0.005916005 -0.004973919 -0.004726067 -0.006503701 -0.005386774 -0.002363140 0.000076429 0.001998434 0.004959702 0.052232825 0.015355956 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1029.09209492119 -1029.09217304612 -0.000078124928 -1029.09216213044 0.000010915676 -1029.09217420859 -0.000012078146 -1029.09233694347 -0.000162734877 -1029.09233586126 0.000001082201 -1029.09233694254 -0.000001081272 -1029.09233733606 -0.000000393522 -1029.09233753370 -0.000000197642 -1029.09233755122 -0.000000017522 -1029.09233755178 -0.000000000553 -1029.09233755199 -0.000000000218 -1029.09233755203 -0.000000000033 -1029.09233755201 0.000000000020 -1029.09233755 14 1.024054767620e+03 -6.113747337506e+03 2.201185292932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659646423. IVT= 238922 IEndB= 238922 NGot= 2818572288 MDV= 2168658286 LenX= 2168658286 LenY= 2168586021 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.818587 -18.758069 -14.046423 -14.002637 -10.005628 -10.004773 -9.994203 -9.978942 -9.961780 -9.956154 -9.954300 -9.946875 -9.943254 -9.941008 -9.937727 -9.926382 -9.924885 -9.923524 -9.923386 -9.922781 -9.922700 -9.920908 -9.917202 -9.916308 -0.993468 -0.944521 -0.904254 -0.873921 -0.792853 -0.791696 -0.772651 -0.739070 -0.722831 -0.700996 -0.692135 -0.673981 -0.660223 -0.649720 -0.607706 -0.587115 -0.585518 -0.560078 -0.548687 -0.537610 -0.515164 -0.502187 -0.490829 -0.473536 -0.468256 -0.441364 -0.434861 -0.431084 -0.430873 -0.423445 -0.420253 -0.409023 -0.400120 -0.396246 -0.394516 -0.389551 -0.388509 -0.381722 -0.363057 -0.351708 -0.349710 -0.348359 -0.340228 -0.332755 -0.327327 -0.324159 -0.319097 -0.309951 -0.298190 -0.292793 -0.262668 -0.246829 -0.243675 -0.239968 -0.221705 -0.214657 -0.208655 -0.194580 -0.156991 -0.110826 -0.063196 -0.057495 -0.046133 -0.036305 -0.016681 0.002204 0.020867 0.067905 0.073716 0.079924 0.088732 0.095169 0.098089 0.117648 0.119806 0.125287 0.126828 0.127598 0.132454 0.133730 0.138211 0.149282 0.153541 0.154148 0.157950 0.166336 0.168687 0.177897 0.190491 0.192628 0.197385 0.206069 0.207554 0.214815 0.222012 0.223554 0.232771 0.237488 0.245465 0.249877 0.258476 0.261397 0.265433 0.271908 0.275085 0.282277 0.287288 0.296699 0.302638 0.303335 0.308953 0.310720 0.317016 0.323911 0.326348 0.333125 0.335610 0.344845 0.345720 0.352273 0.354407 0.355065 0.362398 0.364289 0.368418 0.370526 0.373068 0.375322 0.378277 0.382244 0.390136 0.397210 0.399946 0.406161 0.411108 0.413682 0.419623 0.421451 0.428156 0.439868 0.447880 0.457594 0.467976 0.474813 0.486190 0.492659 0.495363 0.507383 0.510439 0.523441 0.536378 0.551833 0.556504 0.557439 0.576781 0.585719 0.595788 0.597571 0.604547 0.614666 0.616743 0.630409 0.639921 0.652163 0.669834 0.674757 0.693185 0.700431 0.708695 0.718815 0.732088 0.747964 0.755146 0.762972 0.783476 0.801772 0.805904 0.815585 0.845061 0.856062 0.870479 0.901126 0.906671 0.916134 0.923878 0.947881 0.948644 0.959200 0.973288 0.975413 0.988680 0.999747 1.010988 1.016144 1.020846 1.036881 1.059154 1.069550 1.083399 1.116857 1.126143 1.136658 1.153780 1.158765 1.187011 1.198484 1.199420 1.226810 1.242826 1.256856 1.306814 1.328041 1.347249 1.418917 1.471372 1.491524 1.505867 1.561176 1.686836 1.748506 22.238726 22.314794 22.435910 22.493155 22.496074 22.515404 22.532168 22.556900 22.557639 22.581366 22.597353 22.623741 22.663007 22.669469 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0.16701 1.17457 0.81396 0.79060 0.33442 0.87777 0.71465 0.90402 0.01249 0.18378 0.01227 1.17439 0.81425 0.75373 0.68178 0.86266 0.97534 0.78241 0.12851 0.20141 0.11906 0.51657 0.23448 0.51373 0.23530 0.51174 0.21941 0.51187 0.22041 0.51531 0.25049 0.51530 0.25221 0.51491 0.24880 0.51504 0.24999 0.51073 0.21100 0.50496 0.21119 0.50846 0.22620 0.51142 0.25844 0.51118 0.23917 0.51309 0.25233 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N C C 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 -0.252505 -0.224713 -0.030154 -0.055155 0.096536 0.234877 0.235355 -0.103255 -0.090218 -0.344402 -0.373227 -0.305950 -0.307191 0.017485 -0.261683 -0.251383 -0.236381 -0.229791 0.274779 -0.195996 -0.474956 -0.326291 0.181463 -0.493533 0.248957 0.250971 0.268852 0.267714 0.234201 0.232487 0.236291 0.234971 0.278279 0.283850 0.265333 0.230150 0.249656 0.234577 0.00000 -1.04062338e+00 -2.94364935e-02 1.01261991e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6450 -0.0748 2.5738 3.6914 -168.8960 -120.5418 -138.1271 -0.8155 16.1840 3.9309 -26.3744 21.9798 4.3945 -0.8155 16.1840 3.9309 -230.1174 39.6097 45.4878 -56.6795 36.6798 93.8145 -29.0698 17.5024 9.2294 -22.4786 -7501.1460 -2598.5806 -1386.7428 217.0562 812.9134 159.1852 -259.4798 426.6042 -436.8349 -1443.0670 -1596.5743 -769.0034 -147.9142 100.8224 86.4997 0 -1029.0923376 2.981E-9 4.622E-5 -19.608687,16.3414654,3.2672216,-0.6063177,12.0324173,2.9225453 C01 [X(C20H14N2O2)] -1.0406234 -0.0294365 1.0126199 @ 0.000022426 0.000112583 -0.000094323 -0.000077238 0.000034002 0.000043841 0.000000804 0.000004296 -0.000003774 0.000146777 -0.000012281 0.000068089 -0.000189532 0.000053150 -0.000079100 0.000128516 0.000011339 0.000031364 0.000086507 -0.000015400 0.000006867 -0.000054364 0.000003232 -0.000007305 -0.000080872 -0.000013146 -0.000008698 0.000015115 0.000015541 -0.000006502 0.000022202 -0.000008608 0.000001688 -0.000012936 0.000036033 0.000007640 -0.000009943 -0.000044347 -0.000010641 -0.000120309 -0.000072231 -0.000039827 -0.000012539 -0.000009522 -0.000007851 -0.000028217 0.000010000 0.000003319 0.000023179 -0.000025350 -0.000002951 0.000025491 0.000021263 0.000010362 0.000065694 -0.000047899 0.000125159 0.000005085 -0.000013953 -0.000005664 -0.000016240 0.000044770 -0.000052666 -0.000034488 0.000032804 -0.000000021 0.000155975 -0.000063910 -0.000038920 -0.000065505 0.000046921 0.000040735 0.000016664 0.000003830 -0.000004009 0.000000079 0.000007764 0.000005889 0.000001762 -0.000017093 -0.000006546 -0.000003757 0.000013737 0.000004952 0.000012107 0.000001051 -0.000002901 0.000008489 -0.000001707 0.000001374 -0.000008017 0.000001720 -0.000000695 -0.000014026 -0.000006945 0.000000579 -0.000019138 -0.000008657 0.000009189 -0.000000331 -0.000002061 0.000014680 -0.000002484 0.000002993 -0.000003338 -0.000028909 -0.000018721 0.000006507 0.000029670 -0.000016885 -0.000003224 0.000012305 -0.000058311 -0.000003277 300.2261999999998 AuxInfo=1/0/N:24,15,16,17,18,10,11,12,13,22,20,21,23,6,7,8,9,14,19,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1/rA:38OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s3s6;s3s7;s6;s7;s8;s9;s4;s10;s11;s12s15;s13s16;s1s14;s14;s19;s20;s2s21s22;s1;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000151866 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:24,15,16,17,18,10,11,12,13,22,20,21,23,6,7,8,9,14,19,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1/rA:38OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s3s6;s3s7;s6;s7;s8;s9;s4;s10;s11;s12s15;s13s16;s1s14;s14;s19;s20;s2s21s22;s1;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10132.inp" -scrdir="/scratch/" chk=000151866-Freq.chk nprocshared=12 mem=21GB #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 000151866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 14 14 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000298 0.000065 0.111923 0.027868 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.459466e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1859.4148717056 268 632 268 82 82 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 0 300.2261999999998 AuxInfo=1/0/N:24,15,16,17,18,10,11,12,13,22,20,21,23,6,7,8,9,14,19,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1/rA:38OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s3s6;s3s7;s6;s7;s8;s9;s4;s10;s11;s12s15;s13s16;s1s14;s14;s19;s20;s2s21s22;s1;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.749706 0.000000 7.170631 8.989175 0.000000 2.922490 5.519512 4.291912 0.000000 4.306284 6.489477 2.897528 1.398141 0.000000 5.197604 6.895881 2.500381 2.491525 1.440675 0.000000 5.147864 7.507397 2.490501 2.430335 1.436490 2.477307 0.000000 6.589285 8.197378 1.370545 3.788856 2.483042 1.462164 2.812055 0.000000 6.552811 8.679893 1.372475 3.751950 2.484419 2.825298 1.455614 2.348086 0.000000 5.125040 6.424372 3.775445 2.996160 2.538752 1.437811 3.822904 2.493425 4.258296 0.000000 5.000853 7.642142 3.771528 2.865957 2.516591 3.812237 1.435025 4.244379 2.492489 5.050578 0.000000 7.632679 8.897670 2.401294 4.984780 3.796768 2.497736 4.252213 1.440322 3.654308 2.843426 5.683964 0.000000 7.561718 9.773535 2.408278 4.920379 3.793073 4.264074 2.490390 3.656977 1.438808 5.696626 2.845923 4.808831 0.000000 2.545998 4.199622 5.253263 1.322597 2.439429 3.206387 3.535709 4.595592 4.814680 3.276388 3.866847 5.635596 5.987812 0.000000 6.397686 7.305753 4.223036 4.387125 3.801441 2.462625 4.936786 2.854332 5.053010 1.393012 6.263955 2.450354 6.449082 4.609224 0.000000 6.251876 8.849709 4.225567 4.259518 3.783555 4.933795 2.457455 5.046353 2.854233 6.268630 1.394114 6.443030 2.454236 5.234332 7.390140 0.000000 7.558176 8.513437 3.683357 5.223715 4.300940 2.861614 5.113551 2.464112 4.810762 2.457370 6.534630 1.390556 6.075165 5.645715 1.436455 7.467756 0.000000 7.438678 9.849565 3.688466 5.120524 4.287393 5.117107 2.851766 4.808735 2.461357 6.542208 2.456619 6.072741 1.392299 6.159577 7.470068 1.436487 7.269308 0.000000 1.384534 3.664689 6.654652 2.432479 3.773565 4.561177 4.771373 5.988703 6.138507 4.420010 4.816165 6.986015 7.237513 1.494412 5.689194 6.139474 6.867746 7.240222 0.000000 3.841343 3.642138 5.347847 2.466754 2.994076 3.387519 4.052268 4.625072 5.096774 3.335051 4.554027 5.498172 6.279871 1.478693 4.461737 5.825099 5.435482 6.583796 2.538441 0.000000 2.343616 2.406536 7.736405 3.680904 4.927413 5.583778 5.943842 7.006862 7.275559 5.263380 5.971026 7.902091 8.372225 2.492893 6.405211 7.252416 7.653380 8.364627 1.383595 2.865509 0.000000 4.272914 2.407418 6.645747 3.699564 4.357532 4.679491 5.376841 5.888534 6.416149 4.403997 5.749497 6.632028 7.551865 2.487649 5.360304 6.974416 6.412784 7.791656 2.890541 1.365867 2.518670 0.000000 3.718964 1.280916 7.806896 4.238802 5.232811 5.702500 6.267641 7.036487 7.467864 5.319076 6.435518 7.817467 8.582676 2.918878 6.320055 7.684765 7.516524 8.677686 2.496584 2.488294 1.462503 1.490161 0.000000 1.478984 6.126145 6.644891 2.815924 3.996176 4.872758 4.707150 6.143409 6.026057 4.939156 4.599811 7.198698 6.991199 3.092756 6.184047 5.791508 7.221612 6.896096 2.538264 4.555350 3.734563 5.303833 5.016738 0.000000 4.285982 5.583063 4.684034 2.701801 2.793877 2.197885 4.214418 3.489860 4.944403 1.094561 5.237586 3.937716 6.369473 2.661330 2.151773 6.560074 3.445571 7.047423 3.564579 2.868671 4.333752 3.795694 4.486753 4.268566 0.000000 4.114449 6.955733 4.664998 2.520808 2.743977 4.173088 2.184198 4.907881 3.480192 5.206935 1.095030 6.333872 3.940946 3.346270 6.526720 2.167688 7.014134 3.454881 4.031677 4.221531 5.165456 5.301011 5.768753 3.847022 5.162536 0.000000 8.639078 9.901581 2.573997 5.920545 4.646900 3.471806 4.840995 2.166014 3.942945 3.937047 6.232368 1.094140 4.845351 6.633205 3.458946 6.796930 2.180081 6.200281 8.012307 6.465455 8.943633 7.596722 8.831108 8.148807 5.031408 7.002343 0.000000 8.583743 10.664992 2.589207 5.872989 4.649267 4.861423 3.466377 3.955747 2.167944 6.251181 3.939666 4.854994 1.094157 6.926266 6.809842 3.461847 6.210360 2.181215 8.227294 7.117341 9.347542 8.380704 9.489489 7.981115 7.040483 5.034623 4.642970 0.000000 6.667482 7.257747 5.317675 5.054866 4.693088 3.454320 5.922800 3.949441 6.129247 2.158541 7.197368 3.435462 7.534408 5.075593 1.095242 8.379471 2.194568 8.527676 5.959911 4.881488 6.516979 5.566770 6.390208 6.546857 2.473717 7.358696 4.361040 7.904762 0.000000 6.490802 9.171452 5.320475 4.914703 4.674508 5.918514 3.451368 6.122505 3.949489 7.201650 2.161692 7.528453 3.438592 5.789323 8.379490 1.095377 8.525514 2.194166 6.498802 6.442430 7.553577 7.488817 8.057616 6.078856 7.392442 2.500831 7.892105 4.362552 9.338935 0.000000 8.535254 9.279136 4.561010 6.296438 5.396236 3.956763 6.180355 3.458697 5.777905 3.441125 7.607783 2.160900 6.968923 6.661731 2.194318 8.499605 1.095297 8.218416 7.839007 6.378685 8.555872 7.256670 8.355078 8.201729 4.337105 8.106902 2.526211 6.986557 2.517294 9.568161 0.000000 8.402195 10.807878 4.567987 6.188758 5.382775 6.185383 3.947091 5.778254 3.455853 7.616228 3.440645 6.969032 2.161260 7.208966 8.503126 2.193781 8.220107 1.095447 8.247534 7.613453 9.351865 8.784943 9.661330 7.843808 8.140475 4.350668 6.979324 2.525250 9.571443 2.515586 9.128306 0.000000 4.729868 4.550389 4.542620 2.702070 2.675937 2.841489 3.623027 3.858909 4.424716 3.004504 4.345645 4.699387 5.613323 2.200812 4.018532 5.525655 4.767116 6.072845 3.517504 1.094914 3.959337 2.148656 3.493652 5.224397 2.909851 4.278126 5.598272 6.355617 4.593759 6.263370 5.709134 7.093194 0.000000 2.540978 2.663672 8.737913 4.572115 5.886075 6.570462 6.866093 8.010704 8.236535 6.199322 6.782044 8.898965 9.299842 3.488828 7.310526 8.027703 8.604471 9.212494 2.145511 3.958656 1.093628 3.506179 2.197614 3.992586 5.214224 5.890530 9.951885 10.300344 7.340817 8.231373 9.484759 10.174118 5.052786 0.000000 5.364940 2.632750 7.028382 4.617455 5.066080 5.226196 6.016379 6.278969 6.902642 4.927742 6.452884 6.890964 8.001896 3.496249 5.694230 7.597362 6.640632 8.305224 3.984234 2.159344 3.494146 1.095473 2.209603 6.391123 4.454802 6.106152 7.792872 8.751591 5.855913 8.134627 7.395270 9.264531 2.518790 4.388683 0.000000 2.142540 6.311229 6.165693 2.666595 3.658415 4.248828 4.566061 5.511939 5.755496 4.141274 4.786713 6.430337 6.853776 3.055607 5.289725 6.038353 6.345164 6.973701 2.814495 4.443598 4.029967 5.289442 5.169193 1.103048 3.488168 4.237373 7.399688 7.767423 5.608393 6.496774 7.280683 7.972226 5.006491 4.412750 6.339341 0.000000 2.137677 6.602659 6.098908 2.553948 3.580238 4.670921 3.985439 5.811579 5.313052 5.056736 3.673266 7.001539 6.136280 3.168313 6.360918 4.778115 7.236272 5.920209 2.966550 4.630718 4.258008 5.532930 5.434523 1.100119 4.579017 2.917148 7.874775 7.153317 6.888436 5.020093 8.266814 6.828372 5.155158 4.637502 6.591385 1.795805 0.000000 2.039097 6.727428 7.630750 3.915093 5.065876 5.909332 5.702316 7.148017 6.994263 5.911684 5.487013 8.165684 7.888373 4.133494 7.091315 6.576398 8.147603 7.713203 3.345118 5.573113 4.336980 6.205935 5.726760 1.101067 5.205677 4.696844 9.104078 8.874527 7.375793 6.749407 9.091442 8.604841 6.294988 4.331597 7.300322 1.811980 1.814984 0.000000 C20H14N2O2 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 0 300.2261999999998 AuxInfo=1/0/N:24,15,16,17,18,10,11,12,13,22,20,21,23,6,7,8,9,14,19,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1/rA:38OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s3s6;s3s7;s6;s7;s8;s9;s4;s10;s11;s12s15;s13s16;s1s14;s14;s19;s20;s2s21s22;s1;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3308516 0.1736991 0.1366663 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= 14878 NPrTT= 77574 LenC2= 12955 LenP2D= 41401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.25D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 260 260 260 260 260 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1028.75494895500 -1028.72366698776 0.031281967249 -1028.48340161913 0.240265368626 -1028.67968895332 -0.196287334187 -1029.01906138649 -0.339372433172 -1029.05299551738 -0.033934130888 -1029.08522243958 -0.032226922204 -1029.08937048081 -0.004148041226 -1029.09187673976 -0.002506258951 -1029.09215952037 -0.000282780614 -1029.09220602554 -0.000046505166 -1029.09221155916 -0.000005533625 -1029.09230518590 -0.000093626733 -1029.09229088541 0.000014300484 -1029.09230570989 -0.000014824474 -1029.09230595250 -0.000000242616 -1029.09230627386 -0.000000321359 -1029.09230632570 -0.000000051837 -1029.09230633191 -0.000000006215 -1029.09230633216 -0.000000000247 -1029.09230633224 -0.000000000083 -1029.09230633226 -0.000000000015 -1029.09230633 22 1.024055018473e+03 -6.113747708067e+03 2.201185511555e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659646863. IVT= 239362 IEndB= 239362 NGot= 2818572288 MDV= 2168657846 LenX= 2168657846 LenY= 2168585581 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659418880. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 4.17D+03 5.03D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 1.21D+03 5.13D+00. 114 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 8.40D+00 2.86D-01. 114 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 7.91D-03 1.04D-02. 95 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 1.68D-06 9.03D-05. 18 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 2.81D-10 2.73D-06. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 6.02D-14 4.12D-08. 1 vectors produced by pass 7 Test12= 1.53D-14 1.00D-09 XBig12= 3.96D-16 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 573 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 424.397 -21.778 305.379 15.466 4.044 158.665 1210.283 -94.994 684.178 139.776 -22.478 354.710 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3902.300S Sat Sep 2 14:36:33 2017 -18.81858 -18.75807 -14.04642 -14.00264 -10.00563 -10.00477 -9.99420 -9.97894 -9.96178 -9.95616 -9.95428 -9.94687 -9.94325 -9.94100 -9.93771 -9.92638 -9.92489 -9.92353 -9.92338 -9.92277 -9.92269 -9.92091 -9.91721 -9.91630 -0.99346 -0.94452 -0.90425 -0.87392 -0.79285 -0.79170 -0.77265 -0.73907 -0.72283 -0.70099 -0.69213 -0.67398 -0.66022 -0.64972 -0.60771 -0.58711 -0.58552 -0.56008 -0.54869 -0.53761 -0.51516 -0.50219 -0.49083 -0.47353 -0.46825 -0.44136 -0.43486 -0.43108 -0.43087 -0.42344 -0.42025 -0.40902 -0.40012 -0.39624 -0.39451 -0.38955 -0.38851 -0.38172 -0.36306 -0.35171 -0.34971 -0.34836 -0.34022 -0.33276 -0.32733 -0.32416 -0.31909 -0.30995 -0.29819 -0.29279 -0.26267 -0.24683 -0.24367 -0.23997 -0.22170 -0.21465 -0.20866 -0.19458 -0.15699 -0.11082 -0.06319 -0.05749 -0.04614 -0.03631 -0.01667 0.00221 0.02087 0.06791 0.07373 0.07992 0.08873 0.09518 0.09811 0.11765 0.11983 0.12530 0.12683 0.12761 0.13247 0.13374 0.13821 0.14928 0.15357 0.15415 0.15796 0.16635 0.16869 0.17791 0.19048 0.19264 0.19743 0.20612 0.20755 0.21484 0.22201 0.22357 0.23285 0.23747 0.24550 0.24989 0.25852 0.26140 0.26542 0.27199 0.27513 0.28231 0.28732 0.29672 0.30264 0.30338 0.30897 0.31073 0.31706 0.32390 0.32636 0.33312 0.33561 0.34484 0.34574 0.35230 0.35444 0.35511 0.36242 0.36429 0.36843 0.37053 0.37308 0.37531 0.37829 0.38228 0.39016 0.39719 0.39995 0.40616 0.41112 0.41369 0.41962 0.42148 0.42816 0.43986 0.44783 0.45759 0.46800 0.47482 0.48619 0.49267 0.49537 0.50739 0.51039 0.52344 0.53636 0.55183 0.55650 0.55740 0.57680 0.58576 0.59578 0.59757 0.60455 0.61461 0.61674 0.63043 0.63992 0.65216 0.66985 0.67478 0.69317 0.70042 0.70869 0.71880 0.73209 0.74797 0.75515 0.76299 0.78347 0.80178 0.80588 0.81561 0.84505 0.85602 0.87046 0.90114 0.90669 0.91612 0.92388 0.94787 0.94865 0.95921 0.97336 0.97545 0.98865 0.99977 1.01106 1.01615 1.02084 1.03685 1.05916 1.06961 1.08342 1.11688 1.12624 1.13667 1.15379 1.15882 1.18703 1.19849 1.19944 1.22681 1.24285 1.25697 1.30682 1.32804 1.34725 1.41894 1.47138 1.49151 1.50589 1.56119 1.68684 1.74852 22.23873 22.31480 22.43591 22.49316 22.49608 22.51541 22.53217 22.55690 22.55764 22.58137 22.59736 22.62375 22.66301 22.66947 22.67620 22.68613 22.72043 22.74702 22.76034 22.78477 31.56774 31.57429 41.52193 41.55437 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N C C 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 -0.252519 -0.224707 -0.030307 -0.055050 0.096820 0.234854 0.235203 -0.103257 -0.089955 -0.344449 -0.373407 -0.305936 -0.307219 0.017724 -0.261717 -0.251346 -0.236360 -0.229848 0.274731 -0.196345 -0.474860 -0.326266 0.181416 -0.493518 0.248935 0.251064 0.268878 0.267726 0.234213 0.232467 0.236280 0.234989 0.278267 0.283819 0.265309 0.230135 0.249654 0.234582 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N C C C C C C C C C C C C C C C C C C C C -0.252519 -0.224707 -0.030307 -0.055050 0.096820 0.234854 0.235203 -0.103257 -0.089955 -0.095514 -0.122343 -0.037058 -0.039493 0.017724 -0.027504 -0.018879 -0.000080 0.005141 0.274731 0.081922 -0.191041 -0.060957 0.181416 0.220852 0.00000 1.14004715e+00 -1.98085740e-01 8.77558554e-01 4.24396938e+02 -2.17779435e+01 3.05379100e+02 1.54655761e+01 4.04434027e+00 1.58664840e+02 -7.6502 -2.6519 -0.0002 0.0003 0.0005 4.9945 21.2182 36.2817 44.3916 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 21.1910 36.2472 44.3758 49.3856 79.3541 90.0690 113.4419 142.5604 160.3993 166.7884 203.3226 238.5843 246.4931 265.5876 294.7508 303.3927 325.6571 370.4201 393.7222 402.1605 425.2116 440.2147 464.1733 469.7436 473.8075 502.8972 527.0841 569.7256 577.7306 602.1430 605.2878 628.7423 636.9016 651.2804 673.8086 685.9903 742.5305 746.2481 768.2941 772.8367 778.3028 800.4359 817.5618 847.6939 855.8662 864.4643 870.3463 880.9340 882.3321 925.0461 963.6791 965.6380 971.4106 985.9802 995.8879 997.6220 1015.5254 1020.4598 1063.4777 1089.0650 1101.3448 1108.2440 1137.8389 1149.4948 1159.5502 1177.0287 1198.0159 1210.9812 1221.8432 1247.2142 1283.0696 1286.6957 1293.4405 1302.4348 1360.8652 1361.7226 1372.0673 1390.3109 1420.7059 1438.0969 1441.5783 1450.5256 1452.3423 1452.9881 1473.2624 1507.5908 1513.8192 1528.1219 1540.0376 1565.1846 1570.3610 1606.4040 1628.2986 1630.5719 3002.4992 3113.5921 3130.9491 3132.1509 3133.1628 3143.2285 3143.9035 3145.0371 3159.2263 3160.3169 3168.8214 3172.2643 3173.4951 3179.9582 5.2111 4.8032 5.0408 4.2800 5.1337 5.3471 3.8763 4.5709 5.8411 3.3733 1.2851 4.7278 4.3863 5.1487 4.8173 5.7754 6.1616 5.8485 6.7680 3.8977 5.0426 5.8079 3.4529 5.9166 3.5714 3.3174 8.1900 5.2851 4.2092 5.1875 4.1744 4.9812 6.4628 6.0679 6.5617 4.7989 3.4563 3.5742 1.9051 2.0059 1.7851 2.9921 1.7061 5.2367 6.3310 5.9276 1.5761 1.6882 1.7187 6.8913 3.7361 1.3577 1.3575 1.2925 1.3295 1.3282 2.1805 2.1095 4.3397 2.2977 1.2412 1.9816 1.3163 1.3701 1.1646 1.1515 2.2310 1.5673 1.4580 2.9214 1.6668 4.9975 3.2119 3.9618 2.7512 2.3370 2.2513 2.9785 7.8824 2.8754 1.2400 2.1395 1.1885 1.0581 2.8453 9.1504 7.7267 6.2197 7.5681 9.2964 7.8627 5.8376 6.6038 6.8743 1.0289 1.1037 1.1052 1.0862 1.0851 1.0895 1.0876 1.0882 1.0958 1.0956 1.0998 1.0997 1.1000 1.0925 0.0014 0.0037 0.0058 0.0062 0.0190 0.0256 0.0294 0.0547 0.0885 0.0553 0.0313 0.1586 0.1570 0.2140 0.2466 0.3132 0.3850 0.4728 0.6181 0.3714 0.5372 0.6631 0.4383 0.7692 0.4724 0.4943 1.3406 1.0107 0.8278 1.1082 0.9011 1.1602 1.5446 1.5164 1.7553 1.3306 1.1228 1.1727 0.6626 0.7059 0.6371 1.1295 0.6719 2.2171 2.7323 2.6099 0.7034 0.7719 0.7883 3.4744 2.0443 0.7459 0.7548 0.7403 0.7769 0.7788 1.3249 1.2942 2.8918 1.6057 0.8871 1.4339 1.0041 1.0667 0.9225 0.9399 1.8866 1.3542 1.2825 2.6775 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