Gaussian 09 GINC-KIMIK2029 CBGUSER 000147725 EM64L-G09RevD.01 23-Jul-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 287.67769999999985 0 1 AuxInfo=1/0/N:20,21,18,17,19,16,15,12,13,11,10,22,9,8,5,14,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s6;s3;s3;s5s7;s4;s5;s8s11;s7;s9s12;s6;s8;s9;s14;s17s18;s16s19;s1s14;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12055.inp" -scrdir="/scratch/" chk=000147725.chk nprocshared=4 mem=7GB #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 000147725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 12 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 34.9688527 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 21 22 22 22 3 4 5 8 9 6 11 10 12 7 16 10 14 13 17 15 18 23 13 24 15 25 26 19 22 27 21 28 20 29 20 30 21 31 32 33 34 35 1.7754 1.4236 1.4205 1.4117 1.4116 1.4163 1.4384 1.4137 1.3975 1.4015 1.417 1.4183 1.3987 1.4059 1.3943 1.4029 1.3975 1.4027 1.0866 1.3973 1.0871 1.3934 1.0885 1.0882 1.3912 1.499 1.0879 1.3974 1.0869 1.3924 1.0879 1.3924 1.0881 1.3856 1.0866 1.0862 1.0861 1.0966 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 8 2 2 6 2 2 10 4 4 7 6 6 10 3 3 13 3 3 15 5 5 7 4 4 13 5 5 15 8 8 11 7 7 19 9 9 12 6 6 21 8 8 20 9 9 20 14 14 21 17 17 18 16 16 19 1 1 1 14 14 34 2 2 2 3 3 3 4 4 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 22 22 22 4 5 5 8 9 9 6 11 11 10 12 12 7 16 16 10 14 14 13 17 17 15 18 18 7 23 23 13 24 24 15 25 25 11 26 26 19 22 22 12 27 27 21 28 28 20 29 29 20 30 30 21 31 31 18 32 32 19 33 33 14 34 35 34 35 35 120.9969 118.8257 120.1774 120.2082 120.5066 119.2852 119.5059 116.7843 123.7098 119.6402 119.9416 120.4182 119.1248 124.2501 116.625 120.0094 120.5742 119.4164 118.9746 119.8372 121.1882 119.2856 119.7229 120.9915 121.5423 116.608 121.8405 122.371 121.1738 116.4552 120.9367 120.6338 118.4295 120.6649 120.6984 118.6367 121.1072 122.3907 116.5021 120.5038 120.7375 118.7587 122.2436 121.1517 116.6047 120.5627 120.6315 118.8059 120.5729 120.6358 118.7913 119.5157 121.3128 119.1713 120.0192 119.992 119.9887 119.9342 119.9187 120.1471 110.4642 106.6499 109.9426 110.1932 114.5229 104.6424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 D100 D101 D102 4 4 5 5 3 3 5 5 3 3 4 4 2 2 9 9 2 2 8 8 2 2 11 11 2 2 6 6 2 2 12 12 2 2 10 10 4 4 16 16 4 4 7 7 6 6 14 14 6 6 10 10 3 3 17 17 3 3 13 13 3 3 18 18 3 3 15 15 4 4 24 24 5 5 25 25 7 7 22 22 7 7 7 19 19 19 6 6 28 28 8 8 29 29 9 9 30 30 14 14 31 31 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 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 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 11 11 11 11 10 10 10 10 12 12 12 12 7 7 7 7 16 16 16 16 10 10 10 10 14 14 14 14 13 13 13 13 17 17 17 17 15 15 15 15 18 18 18 18 13 13 13 13 15 15 15 15 19 19 19 19 22 22 22 22 22 22 21 21 21 21 20 20 20 20 20 20 20 20 21 21 21 21 8 9 8 9 6 11 6 11 10 12 10 12 13 17 13 17 15 18 15 18 7 16 7 16 13 24 13 24 7 23 7 23 15 25 15 25 10 14 10 14 21 28 21 28 5 23 5 23 19 22 19 22 11 26 11 26 20 29 20 29 12 27 12 27 20 30 20 30 8 26 8 26 9 27 9 27 21 31 21 31 1 34 35 1 34 35 19 33 19 33 18 32 18 32 17 32 17 32 16 33 16 33 0.0145 -179.9952 -179.9746 0.0158 -179.9997 -0.0156 -0.0108 179.9733 179.9954 -0.0185 0.0063 179.9924 -0.0091 179.9947 -179.9996 0.0042 0.0032 -179.9923 179.9937 -0.0018 0.0143 -179.9889 -179.9686 0.0281 0.0123 179.9996 179.9956 -0.0171 -0.0054 178.9071 -179.9915 -1.0789 0.0022 -179.9963 179.9882 -0.0103 -0.0135 179.9965 179.9895 -0.0005 179.9971 0.0204 -0.0061 -179.9828 0.0092 -178.8463 179.9993 1.1438 -0.0021 179.9734 -179.9922 -0.0167 0.0057 179.9972 -179.9982 -0.0067 0.001 -179.9946 -179.9952 0.0093 -0.0199 179.9961 179.9756 -0.0084 -0.0058 179.9999 179.9988 0.0045 -0.0076 -179.9992 -179.9955 0.0129 0.0174 -179.9983 -179.9841 0.0002 0.0112 179.8387 -179.9657 -0.1382 -89.9694 152.4431 34.8082 90.0072 -27.5802 -145.2152 0.0153 -179.9415 179.993 0.0362 -0.0086 -179.9977 179.987 -0.0021 0.011 -179.9998 -179.9946 -0.0054 -0.0176 179.9391 -179.8487 0.108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67661 LenC2= 11588 LenP2D= 37898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.87D-05 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00740 0.01599 0.01746 0.01786 0.01822 0.01873 0.01906 0.01939 0.01966 0.01982 0.02003 0.02013 0.02027 0.02032 0.02052 0.02070 0.02079 0.02092 0.02111 0.02114 0.02118 0.02120 0.02126 0.02144 0.02152 0.02156 0.02190 0.02194 0.02206 0.02242 0.04896 0.07340 0.12851 0.14725 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16025 0.16125 0.16217 0.17505 0.22055 0.22135 0.22381 0.22460 0.22721 0.23484 0.23568 0.23766 0.24502 0.24631 0.24895 0.24969 0.25004 0.25149 0.26887 0.32615 0.33466 0.34105 0.34563 0.34991 0.35018 0.35042 0.35049 0.35083 0.35156 0.35199 0.35225 0.35263 0.35326 0.35417 0.36764 0.38845 0.39292 0.39871 0.40168 0.41154 0.41952 0.42347 0.43120 0.43601 0.43820 0.44483 0.44747 0.45121 0.45384 0.45440 0.45697 0.45842 0.46131 0.46314 0.46672 0.47356 0.55715 RFO step: Lambda=-1.21392733D-06. 1 2 3 0.00138045 0.00000229 0.00000000 0.00000266 0.00000157 0.00000157 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 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.65064 2.72105 2.71044 2.74456 2.72248 2.72783 2.74971 2.72867 2.65315 2.74267 2.74458 2.70696 2.69584 2.74070 2.72233 2.69364 2.74245 2.67843 2.06803 2.61989 2.06603 2.60597 2.07130 2.07175 2.64818 2.82806 2.07161 2.63912 2.06647 2.65829 2.07140 2.67445 2.07163 2.69148 2.07165 2.06973 2.06910 2.07544 2.07733 2.10629 2.08326 2.09361 2.09661 2.10206 2.08451 2.08892 2.05704 2.13722 2.08986 2.07582 2.11751 2.08417 2.13179 2.06722 2.08200 2.08279 2.11839 2.06414 2.08593 2.13311 2.07388 2.08302 2.12628 2.12760 2.06805 2.08712 2.12542 2.08881 2.06895 2.11780 2.06050 2.10488 2.11685 2.06965 2.09668 2.08995 2.12361 2.06921 2.11352 2.06450 2.10516 2.11894 2.09391 2.07032 2.10361 2.07997 2.09960 2.10851 2.08044 2.09424 2.11056 2.08578 2.08684 2.10079 2.09312 2.08928 2.09653 2.09720 2.08946 1.96514 1.80457 1.80009 1.95801 1.99224 1.92891 0.00560 -3.13433 3.14046 0.00053 3.14042 -0.00439 0.00560 -3.13921 3.13664 -0.00603 -0.01164 3.12888 -0.00277 3.14001 3.13718 -0.00322 0.00405 -3.14036 -3.13589 0.00288 0.01127 -3.12532 -3.12695 0.01965 0.00045 -3.13862 3.13872 -0.00035 0.00040 3.11084 -3.14009 -0.02965 0.00715 -3.13344 -3.13554 0.00706 -0.02222 3.12272 3.11456 -0.02369 3.14025 0.00401 0.00362 -3.13262 0.01659 -3.09353 -3.12842 0.04465 0.03094 -3.07949 -3.10724 0.06551 -0.00116 3.14104 3.13921 -0.00178 0.00126 -3.14155 -3.13910 0.00128 -0.00309 3.13656 3.14140 -0.00214 -0.00058 -3.14114 3.13811 -0.00245 0.00234 -3.13986 3.14144 -0.00076 -0.00256 3.14102 3.13801 -0.00160 -0.01794 3.12741 3.09346 -0.04437 -1.32972 2.92633 0.71497 1.84267 -0.18447 -2.39583 0.00971 -3.13570 -3.13716 0.00061 0.00108 3.14136 -3.13928 0.00100 -0.00143 3.14147 3.13913 -0.00116 -0.00247 -3.14026 3.13536 -0.00242 0.00021 0.00005 0.00015 0.00002 0.00009 0.00010 0.00017 -0.00008 0.00014 -0.00018 0.00013 0.00001 -0.00002 -0.00010 -0.00011 0.00008 -0.00018 0.00013 0.00003 0.00009 -0.00002 0.00013 0.00001 0.00001 0.00016 -0.00009 0.00000 0.00011 -0.00003 0.00006 0.00001 0.00001 0.00002 -0.00005 0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00001 -0.00004 0.00003 -0.00005 -0.00003 0.00008 -0.00002 0.00002 0.00000 -0.00001 0.00006 -0.00005 0.00001 0.00005 -0.00005 -0.00001 -0.00003 0.00003 0.00001 -0.00004 0.00004 0.00004 -0.00007 0.00003 0.00004 0.00004 -0.00009 0.00000 0.00009 -0.00010 0.00001 0.00006 -0.00007 0.00000 -0.00003 0.00004 0.00002 0.00008 -0.00009 0.00002 0.00003 -0.00005 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00004 0.00002 -0.00002 0.00000 0.00000 -0.00005 0.00005 -0.00022 0.00012 -0.00001 0.00004 0.00013 -0.00007 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 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0.00027 -0.00235 -0.00220 -0.00228 -0.00264 -0.00248 -0.00256 -0.00015 0.00004 -0.00031 -0.00013 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00004 0.00001 0.00002 0.00027 0.00009 0.00028 0.00010 0.00133 0.00016 0.00033 0.00019 0.00027 0.00030 0.00045 -0.00005 0.00010 -0.00020 0.00036 0.00006 0.00000 -0.00005 -0.00009 0.00017 -0.00018 0.00024 0.00009 0.00004 -0.00007 0.00008 0.00004 0.00005 0.00027 -0.00047 0.00004 0.00017 -0.00008 0.00006 0.00004 0.00000 0.00005 -0.00006 0.00002 0.00007 0.00008 -0.00013 -0.00008 -0.00006 -0.00002 0.00008 0.00005 -0.00009 0.00005 -0.00012 -0.00010 0.00022 -0.00008 0.00002 0.00005 -0.00002 0.00018 -0.00016 -0.00006 0.00006 -0.00001 -0.00008 -0.00007 0.00015 -0.00001 -0.00012 0.00014 0.00019 -0.00033 0.00014 0.00014 0.00019 -0.00034 0.00001 0.00036 -0.00037 0.00006 0.00017 -0.00022 -0.00002 -0.00032 0.00037 0.00009 0.00026 -0.00035 0.00011 0.00009 -0.00020 0.00002 -0.00004 0.00001 0.00006 -0.00017 0.00011 0.00001 -0.00029 0.00029 0.00007 -0.00009 0.00002 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-0.00040 0.00041 -0.00070 0.00010 -0.00007 -0.00015 -0.00039 -0.00048 0.00012 -0.00070 0.00029 0.00001 0.00029 -0.00007 0.00039 -0.00002 -0.00003 0.00043 -0.00063 -0.00003 0.00029 -0.00008 0.00011 -0.00001 -0.00006 0.00001 -0.00026 -0.00006 0.00001 0.00004 -0.00008 -0.00009 -0.00010 -0.00009 0.00019 0.00002 -0.00016 0.00014 -0.00020 -0.00011 0.00031 -0.00012 0.00021 -0.00008 0.00001 0.00026 -0.00027 0.00008 0.00026 -0.00033 0.00004 -0.00009 0.00005 0.00011 -0.00017 0.00006 0.00005 -0.00048 0.00043 0.00017 0.00044 -0.00061 -0.00007 0.00082 -0.00075 -0.00002 0.00060 -0.00058 0.00000 0.00011 -0.00008 0.00000 0.00074 -0.00074 0.00013 0.00029 -0.00041 0.00002 0.00020 -0.00022 0.00006 0.00001 -0.00008 -0.00014 -0.00005 0.00019 0.00003 -0.00010 0.00007 0.00002 -0.00041 0.00038 -0.00121 0.00029 -0.00089 0.00069 0.00118 -0.00030 0.00004 -0.00002 -0.00025 -0.00032 0.00016 0.00003 0.00046 0.00033 0.00014 0.00034 -0.00015 0.00004 -0.00016 -0.00010 -0.00009 -0.00003 0.00007 0.00012 0.00000 0.00006 -0.00047 -0.00014 -0.00033 0.00000 0.00002 -0.00025 -0.00012 -0.00038 -0.00014 0.00008 -0.00034 -0.00012 -0.00010 -0.00055 0.00010 -0.00035 0.00018 0.00050 -0.00013 0.00019 -0.00067 -0.00126 -0.00034 -0.00093 0.00013 -0.00008 -0.00020 -0.00041 0.00013 -0.00118 0.00046 -0.00085 0.00021 0.00032 0.00014 0.00026 -0.00002 -0.00002 0.00005 0.00005 0.00017 0.00039 0.00011 0.00033 -0.00004 -0.00013 0.00002 -0.00007 -0.00014 -0.00025 0.00013 0.00001 -0.00015 -0.00037 0.00031 0.00009 -0.00031 -0.00029 0.00097 0.00098 -0.00245 -0.00247 -0.00365 -0.00375 -0.00377 -0.00495 0.00017 -0.00048 0.00075 0.00010 0.00003 0.00005 0.00003 0.00005 0.00000 -0.00002 0.00009 0.00007 0.00017 0.00082 0.00015 0.00080 3.65253 2.72115 2.71083 2.74440 2.72259 2.72796 2.75002 2.72827 2.65356 2.74197 2.74469 2.70690 2.69569 2.74032 2.72185 2.69376 2.74175 2.67872 2.06804 2.62018 2.06596 2.60636 2.07128 2.07172 2.64861 2.82743 2.07158 2.63941 2.06639 2.65840 2.07139 2.67439 2.07164 2.69121 2.07159 2.06975 2.06914 2.07536 2.07724 2.10620 2.08317 2.09379 2.09663 2.10190 2.08465 2.08871 2.05693 2.13754 2.08973 2.07603 2.11742 2.08418 2.13205 2.06695 2.08207 2.08305 2.11806 2.06418 2.08585 2.13316 2.07400 2.08285 2.12633 2.12766 2.06757 2.08755 2.12559 2.08925 2.06833 2.11773 2.06133 2.10413 2.11682 2.07025 2.09611 2.08995 2.12373 2.06913 2.11352 2.06525 2.10442 2.11907 2.09420 2.06990 2.10363 2.08017 2.09938 2.10857 2.08045 2.09416 2.11042 2.08573 2.08703 2.10082 2.09302 2.08934 2.09655 2.09679 2.08984 1.96393 1.80485 1.79921 1.95869 1.99342 1.92861 0.00565 -3.13435 3.14021 0.00021 3.14058 -0.00437 0.00606 -3.13888 3.13678 -0.00570 -0.01179 3.12892 -0.00293 3.13992 3.13709 -0.00325 0.00412 -3.14023 -3.13589 0.00294 0.01079 -3.12547 -3.12728 0.01964 0.00046 -3.13887 3.13860 -0.00073 0.00025 3.11092 -3.14044 -0.02977 0.00705 -3.13399 -3.13544 0.00670 -0.02204 3.12322 3.11442 -0.02350 3.13958 0.00275 0.00327 -3.13356 0.01671 -3.09361 -3.12862 0.04424 0.03107 -3.08067 -3.10678 0.06466 -0.00096 3.14136 3.13935 -0.00152 0.00124 -3.14157 -3.13905 0.00133 -0.00291 3.13695 3.14151 -0.00181 -0.00062 -3.14127 3.13813 -0.00252 0.00221 -3.14012 3.14157 -0.00075 -0.00271 3.14065 3.13831 -0.00151 -0.01825 3.12712 3.09443 -0.04339 -1.33217 2.92385 0.71132 1.83892 -0.18824 -2.40077 0.00988 -3.13619 -3.13641 0.00071 0.00111 3.14142 -3.13925 0.00105 -0.00143 3.14145 3.13922 -0.00109 -0.00231 -3.13944 3.13551 -0.00163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000052 0.008934 0.001381 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.664147e-06 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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 21 22 22 22 3 4 5 8 9 6 11 10 12 7 16 10 14 13 17 15 18 23 13 24 15 25 26 19 22 27 21 28 20 29 20 30 21 31 32 33 34 35 1.9318 1.4399 1.4343 1.4524 1.4407 1.4435 1.4551 1.4439 1.404 1.4514 1.4524 1.4325 1.4266 1.4503 1.4406 1.4254 1.4512 1.4174 1.0944 1.3864 1.0933 1.379 1.0961 1.0963 1.4014 1.4965 1.0962 1.3966 1.0935 1.4067 1.0961 1.4153 1.0963 1.4243 1.0963 1.0953 1.0949 1.0983 1.0993 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 4 2 2 8 2 2 6 2 2 10 4 4 7 6 6 10 3 3 13 3 3 15 5 5 7 4 4 13 5 5 15 8 8 11 7 7 19 9 9 12 6 6 21 8 8 20 9 9 20 14 14 21 17 17 18 16 16 19 1 1 1 14 14 34 2 2 2 3 3 3 4 4 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 22 22 22 4 5 5 8 9 9 6 11 11 10 12 12 7 16 16 10 14 14 13 17 17 15 18 18 7 23 23 13 24 24 15 25 25 11 26 26 19 22 22 12 27 27 21 28 28 20 29 29 20 30 30 21 31 31 18 32 32 19 33 33 14 34 35 34 35 35 120.6818 119.3621 119.955 120.1272 120.4392 119.4336 119.6862 117.8596 122.454 119.74 118.9358 121.3241 119.414 122.1424 118.443 119.2896 119.3353 121.3748 118.2665 119.5151 122.2183 118.8247 119.3483 121.8268 121.9027 118.4903 119.5831 121.7779 119.68 118.542 121.341 118.0581 120.6009 121.2863 118.5825 120.1312 119.7455 121.6741 118.557 121.0957 118.2873 120.6169 121.4066 119.9722 118.6206 120.5279 119.1737 120.2984 120.8086 119.2004 119.991 120.926 119.5065 119.5672 120.3661 119.9269 119.7069 120.122 120.1606 119.717 112.5941 103.394 103.1377 112.1855 114.1472 110.5183 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 D94 D95 D96 D97 D98 D99 D100 D101 4 4 5 5 3 3 5 5 3 3 4 4 2 2 9 9 2 2 8 8 2 2 11 11 2 2 6 6 2 2 12 12 2 2 10 10 4 4 16 16 4 4 7 7 6 6 14 14 6 6 10 10 3 3 17 17 3 3 13 13 3 3 18 18 3 3 15 15 4 4 24 24 5 5 25 25 7 7 22 22 7 7 7 19 19 19 6 6 28 28 8 8 29 29 9 9 30 30 14 14 31 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 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 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 11 11 11 11 10 10 10 10 12 12 12 12 7 7 7 7 16 16 16 16 10 10 10 10 14 14 14 14 13 13 13 13 17 17 17 17 15 15 15 15 18 18 18 18 13 13 13 13 15 15 15 15 19 19 19 19 22 22 22 22 22 22 21 21 21 21 20 20 20 20 20 20 20 20 21 21 21 8 9 8 9 6 11 6 11 10 12 10 12 13 17 13 17 15 18 15 18 7 16 7 16 13 24 13 24 7 23 7 23 15 25 15 25 10 14 10 14 21 28 21 28 5 23 5 23 19 22 19 22 11 26 11 26 20 29 20 29 12 27 12 27 20 30 20 30 8 26 8 26 9 27 9 27 21 31 21 31 1 34 35 1 34 35 19 33 19 33 18 32 18 32 17 32 17 32 16 33 16 0.321 -179.5839 179.9351 0.0302 179.9329 -0.2517 0.3211 -179.8636 179.7162 -0.3456 -0.6668 179.2714 -0.1587 179.9096 179.7471 -0.1846 0.2321 -179.9292 -179.6734 0.1652 0.6455 -179.0678 -179.161 1.1257 0.0256 -179.8299 179.8355 -0.02 0.0227 178.2381 -179.914 -1.6986 0.4096 -179.5329 -179.6532 0.4043 -1.273 178.9185 178.4509 -1.3576 179.9232 0.2298 0.2072 -179.4861 0.9504 -177.2461 -179.2452 2.5583 1.7727 -176.442 -178.0316 3.7537 -0.0665 179.9682 179.8633 -0.102 0.072 -179.9976 -179.8569 0.0735 -0.1768 179.7118 179.9888 -0.1226 -0.033 -179.9741 179.8006 -0.1405 0.1343 -179.9009 179.9915 -0.0438 -0.1465 179.9675 179.7945 -0.0915 -1.0279 179.1873 177.2424 -2.5424 -76.1876 167.6662 40.9645 105.5771 -10.5691 -137.2708 0.5564 -179.6627 -179.7462 0.0348 0.0619 179.9868 -179.8677 0.0572 -0.0817 179.9931 179.8589 -0.0663 -0.1416 -179.9236 179.643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 0 287.67769999999985 AuxInfo=1/0/N:20,21,18,17,19,16,15,12,13,11,10,22,9,8,5,14,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s6;s3;s3;s5s7;s4;s5;s8s11;s7;s9s12;s6;s8;s9;s14;s17s18;s16s19;s1s14;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.876675 0.000000 7.181448 1.423614 0.000000 5.804579 1.420464 2.475322 0.000000 4.941826 1.411743 2.440842 2.454956 0.000000 4.739600 2.469646 3.781880 1.438363 2.838703 0.000000 3.525204 2.827623 4.250902 2.461846 2.440201 1.416978 0.000000 8.242607 2.457923 1.411573 2.865367 3.735882 4.303425 5.126726 0.000000 7.638256 2.465717 1.416327 3.768798 2.823311 4.935130 5.099452 2.440166 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8.605122 7.379907 4.776771 7.296109 2.495300 6.856128 0.000000 6.485726 4.191742 5.174188 2.767602 4.971654 2.193826 3.475518 5.106907 6.557522 4.671716 2.660484 6.402425 3.988689 3.938538 7.053858 1.093526 6.434251 7.611141 3.427543 7.558645 2.146914 5.432849 5.624424 1.970144 7.109434 4.428810 8.149025 0.000000 10.425101 4.673586 3.466092 4.956390 5.946624 6.394229 7.363376 2.180958 3.948455 7.141544 4.120932 6.212366 2.740309 8.761122 5.399544 7.106322 1.096137 3.443051 9.237944 2.176274 8.500637 9.887807 8.081811 4.801948 7.291791 2.508835 6.007698 6.716456 0.000000 9.398595 4.672663 3.461347 5.940688 4.935858 7.170548 7.325270 3.942465 2.174119 6.320212 6.196952 4.104562 5.382702 8.719105 2.731497 8.453849 3.439717 1.096261 9.751339 2.180784 9.637683 9.268054 6.773616 7.267104 4.816893 6.001505 2.493776 8.633957 4.346317 0.000000 3.899102 6.235090 7.656961 5.409028 5.916293 3.954034 3.461026 8.303489 8.632029 4.666830 6.312239 7.155809 7.672644 2.163077 8.373514 3.432185 9.728374 9.997389 1.096272 10.484576 2.184322 2.681484 4.836381 6.096728 7.236996 8.421901 9.305497 4.322105 10.329732 10.783153 0.000000 10.885703 5.385187 3.945274 6.237958 6.229625 7.665934 8.263519 3.450620 3.450612 7.610754 5.898194 5.896460 4.677310 9.713684 4.681194 8.691835 2.171568 2.176893 10.486148 1.095256 10.031047 10.569349 8.327141 6.807653 6.827634 4.840149 4.832929 8.552972 2.506131 2.506010 11.574587 0.000000 5.834198 5.941560 7.184277 4.689773 6.221714 3.458149 3.948114 7.396747 8.440081 5.374310 5.034893 7.650632 6.405366 3.443381 8.608653 2.164666 8.778749 9.652233 2.184833 9.800500 1.094921 4.675746 5.997961 4.440261 8.074202 6.898697 9.663300 2.470520 9.145146 10.599306 2.507989 10.838739 0.000000 2.433341 6.282366 7.698463 5.958333 5.454700 4.660174 3.486274 8.679656 8.333811 4.054536 7.195532 6.349080 8.418843 2.164981 7.700876 4.834221 10.050047 9.749666 2.598190 10.521653 4.015538 1.098277 3.690687 7.313562 6.092219 9.344826 8.454679 5.897892 10.837719 10.346586 2.325660 11.609592 4.681405 0.000000 2.430174 5.180986 6.506851 5.222288 4.122682 4.217850 2.826997 7.646850 6.936841 2.802477 6.595149 4.804022 7.646230 2.189525 6.161648 4.893802 8.936113 8.338852 3.343540 9.234828 4.560856 1.099274 2.209871 6.964007 4.455286 8.659318 6.840029 5.970885 9.817285 8.842612 3.615005 10.299798 5.477704 1.805812 0.000000 0.5385389 0.1685262 0.1315251 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= 244 244 244 244 244 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 13203 NPrTT= 67661 LenC2= 11552 LenP2D= 37570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.05D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 244 244 244 244 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1266.69255002127 -1266.80001913075 -0.107469109473 -1266.93271432321 -0.132695192463 -1266.91661626891 0.016098054297 -1266.94445904512 -0.027842776211 -1266.95111243340 -0.006653388275 -1266.95124173980 -0.000129306405 -1266.95126959930 -0.000027859501 -1266.95127153018 -0.000001930878 -1266.95112055008 0.000150980098 -1266.95112103803 -0.000000487951 -1266.95112074354 0.000000294497 -1266.95112136164 -0.000000618106 -1266.95112138958 -0.000000027936 -1266.95112139260 -0.000000003021 -1266.95112139331 -0.000000000706 -1266.95112139332 -0.000000000011 -1266.95112139334 -0.000000000025 -1266.95112139 18 1.263024100767e+03 -6.410895586791e+03 2.159019842016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.10275955e-01 4.02709351e-01 -6.12503954e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 6 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 0.008733594 -0.023890772 0.042133270 -0.009746234 0.012609958 0.000812839 0.009883715 0.000480032 -0.000319251 0.000562669 -0.002105680 0.000030170 0.027997530 -0.001405314 -0.001035798 0.000108120 0.016057267 0.000940815 -0.000886440 -0.012664679 -0.000467860 -0.013956331 -0.002343723 0.000389939 -0.017982344 0.007099590 0.001245774 -0.013349878 -0.014168791 0.000207016 -0.015716237 0.019702563 0.001945955 -0.034447366 -0.027435358 -0.000495203 0.032127600 0.023456791 0.000310363 0.030315639 -0.004608061 -0.007936211 0.034839261 -0.030656183 -0.003630883 0.000959402 0.012931870 0.001023169 -0.015810931 0.004258759 0.000918472 -0.007414455 -0.007826388 -0.000223441 0.008264679 -0.013966800 -0.002053396 -0.009727463 0.005056749 0.000721920 -0.014571623 0.022071098 0.002714222 -0.000302636 0.014982732 -0.040172907 0.004302424 -0.002782137 0.000083398 0.005600589 0.003083277 0.000015848 0.005040862 -0.002889641 -0.000299401 -0.004080771 0.003425853 0.000439288 -0.004889615 -0.003186347 -0.000007959 -0.005482256 0.003791355 0.000474123 -0.000072543 0.006280169 0.000473556 -0.000063189 -0.006325084 -0.000432973 0.005864037 -0.003629147 -0.000487560 -0.006236751 0.000174016 0.000267701 0.002446406 0.005730421 0.000223401 0.003822749 0.003002529 0.000447348 -0.006132210 -0.004310924 0.001744257 0.042133270 0.012443183 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1266.97727772750 -1266.97730521569 -0.000027488187 -1266.97730100602 0.000004209668 -1266.97730653907 -0.000005533052 -1266.97730668697 -0.000000147897 -1266.97730672044 -0.000000033472 -1266.97730673129 -0.000000010853 -1266.97730673153 -0.000000000234 -1266.97730673160 -0.000000000071 -1266.97730673163 -0.000000000034 -1266.97730673 10 1.261476125132e+03 -6.353919091623e+03 2.131459285320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 -100.677108 -9.958748 -9.929214 -9.928366 -9.927396 -9.927274 -9.924139 -9.923848 -9.923201 -9.922948 -9.922497 -9.918602 -9.916925 -9.916172 -9.914372 -9.913905 -9.913589 -9.913502 -9.912498 -9.912450 -9.912372 -9.909893 -9.155572 -6.981266 -6.967793 -6.967734 -0.821519 -0.800263 -0.769512 -0.763376 -0.750563 -0.722265 -0.709994 -0.688980 -0.684030 -0.667541 -0.646854 -0.615069 -0.585800 -0.577443 -0.571516 -0.559100 -0.530070 -0.513747 -0.478083 -0.475951 -0.467384 -0.458213 -0.442984 -0.428928 -0.426472 -0.404851 -0.396672 -0.392919 -0.384757 -0.381684 -0.375095 -0.370749 -0.365122 -0.360334 -0.355276 -0.353967 -0.341577 -0.339179 -0.322066 -0.314932 -0.313876 -0.305005 -0.295229 -0.284294 -0.269288 -0.257667 -0.246306 -0.244891 -0.235722 -0.230621 -0.213752 -0.180550 -0.102563 -0.073331 -0.058533 -0.045651 -0.029325 -0.008706 0.003555 0.050669 0.058907 0.084234 0.088115 0.097509 0.103515 0.104770 0.116255 0.117272 0.124326 0.128599 0.133802 0.141453 0.147488 0.154829 0.161630 0.170678 0.171561 0.187030 0.192877 0.200830 0.208011 0.210231 0.220669 0.225192 0.226398 0.236139 0.240886 0.246571 0.252822 0.256307 0.261254 0.271642 0.274290 0.282846 0.285772 0.294755 0.298289 0.300069 0.304743 0.314259 0.318318 0.321852 0.328500 0.332532 0.339827 0.342932 0.344143 0.351992 0.356067 0.356249 0.361987 0.363789 0.373045 0.376165 0.378642 0.381099 0.387486 0.390573 0.395202 0.397457 0.399549 0.403883 0.408196 0.419610 0.430307 0.435297 0.437952 0.443798 0.457722 0.459594 0.476662 0.486592 0.488923 0.496631 0.503357 0.513151 0.532025 0.535425 0.542247 0.546973 0.566562 0.573144 0.597097 0.607076 0.609074 0.615309 0.621526 0.630688 0.633986 0.646660 0.655584 0.661078 0.670966 0.680207 0.688404 0.703871 0.708456 0.730044 0.745328 0.756313 0.771218 0.790071 0.822658 0.853828 0.860024 0.886985 0.905141 0.934888 0.940747 0.944684 0.956978 0.968983 0.979470 0.984412 0.994785 1.000768 1.013106 1.017759 1.034358 1.042341 1.090000 1.091004 1.111158 1.122615 1.140999 1.157503 1.172908 1.188861 1.198827 1.208373 1.231239 1.240412 1.256232 1.282186 1.291526 1.294576 1.365146 1.408261 1.419341 1.429375 1.462485 1.507925 5.916344 5.927293 5.940179 8.684368 22.234496 22.440501 22.493358 22.511250 22.536975 22.568878 22.595568 22.603773 22.610359 22.637972 22.651426 22.687939 22.691679 22.718997 22.755321 22.761313 22.766154 22.780116 22.793398 22.801598 22.829994 217.557437 137.017154 15.957031 15.953962 15.953250 15.952746 15.953001 15.951823 15.952346 15.953148 15.952559 15.952147 15.954357 15.953625 15.955254 15.953400 15.953947 15.955206 15.953664 15.954180 15.954522 15.953859 15.952019 21.398599 20.480187 20.497566 20.497654 1.469403 1.509109 1.669470 1.554153 1.987558 1.569364 1.873362 1.810523 1.659032 1.703965 1.705380 1.820005 1.539759 1.563617 1.439094 1.423653 1.533007 1.531791 1.187795 1.220325 1.386318 1.464553 1.184629 1.319733 1.290179 1.286708 1.324321 1.317245 1.368808 1.270266 1.193841 1.388239 1.451122 1.357469 1.397910 1.365730 1.249247 1.346280 1.481083 1.099757 1.390941 1.083724 1.623468 1.554112 1.149895 1.173844 2.182814 2.264354 1.179133 1.362694 1.252623 1.289449 1.470755 1.536538 1.635904 1.439731 1.667894 1.657619 1.684111 1.624632 1.601372 1.255597 1.272282 1.217990 1.158691 1.215535 1.205981 1.652747 1.227485 1.189565 1.172749 1.381533 1.247455 1.302327 1.175337 1.718742 1.557010 1.387682 1.289668 1.439055 1.246851 1.122165 1.355573 1.069978 1.379123 1.279017 1.333670 1.243681 1.316033 1.371579 1.553762 1.382451 1.375140 1.493260 1.700680 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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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74384 1.22403 0.97415 1.01227 1.07944 0.93465 1.80261 1.79629 1.78824 0.22801 0.22860 0.22915 0.91385 0.83235 0.73096 0.99218 0.87939 0.69959 1.17430 0.81364 0.74567 0.51296 0.92079 0.91813 0.77892 -0.07867 -0.00611 0.21750 1.17430 0.81364 0.74609 0.51322 0.91903 0.91941 0.78008 -0.04512 -0.03774 0.21795 1.17432 0.81373 0.74867 0.48185 0.91486 0.91891 0.77486 -0.14141 -0.17605 0.21732 1.17433 0.81374 0.75262 0.44523 0.93455 0.91312 0.76675 -0.18181 -0.37997 0.20424 1.17433 0.81373 0.74871 0.48117 0.91498 0.91499 0.77612 -0.11805 -0.15685 0.21993 1.17433 0.81370 0.74862 0.51033 0.91481 0.92054 0.77416 -0.10572 -0.25224 0.20675 1.17434 0.81379 0.75517 0.44064 0.92688 0.91716 0.76965 -0.14811 -0.34888 0.20336 1.17434 0.81380 0.75478 0.43944 0.92746 0.91390 0.76970 -0.16016 -0.31451 0.20653 1.17431 0.81381 0.74417 0.63259 0.92695 0.93787 0.76385 0.27277 0.27663 0.26082 1.17435 0.81396 0.74770 0.56453 0.93359 0.92673 0.76193 0.12612 0.12748 0.24668 1.17436 0.81395 0.74959 0.57755 0.93612 0.92357 0.75783 0.18464 0.15555 0.24843 1.17437 0.81394 0.74912 0.57544 0.93278 0.92577 0.75622 0.21568 0.12664 0.24924 1.17435 0.81385 0.75340 0.38441 0.90885 0.89946 0.78717 -0.25300 -0.09833 0.21749 1.17437 0.81395 0.75001 0.57249 0.93747 0.92100 0.75539 0.19198 0.11495 0.24940 1.17436 0.81397 0.75208 0.55746 0.92979 0.93376 0.75305 0.06813 0.15315 0.24106 1.17437 0.81399 0.75109 0.56488 0.91604 0.93872 0.75918 0.08888 0.20669 0.25250 1.17437 0.81399 0.75070 0.57081 0.91882 0.93567 0.75831 0.09008 0.20035 0.25283 1.17440 0.81400 0.75452 0.56912 0.94004 0.91756 0.75010 0.19106 0.09111 0.24478 1.17440 0.81412 0.75317 0.53701 0.94260 0.91474 0.75255 0.14999 -0.03800 0.24412 1.17439 0.81409 0.75226 0.53647 0.92639 0.92772 0.75826 0.03259 0.09898 0.24460 1.17443 0.81401 0.72324 0.90799 0.96572 0.87122 0.75658 0.28845 0.17377 0.15415 0.51617 0.21266 0.51930 0.25834 0.51600 0.23422 0.51563 0.24684 0.51537 0.24549 0.51936 0.25181 0.51591 0.23969 0.51577 0.24158 0.51589 0.24548 0.51607 0.25522 0.51568 0.25248 0.51254 0.20356 0.51075 0.21510 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl C 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 -0.089557 0.002868 -0.000860 0.272941 0.557197 0.230942 0.294737 0.496005 0.474726 -0.803778 -0.423062 -0.521583 -0.519197 0.412342 -0.481008 -0.376814 -0.466340 -0.465944 -0.446689 -0.244698 -0.265752 -0.829574 0.271164 0.222357 0.249780 0.237535 0.239134 0.228835 0.244408 0.242651 0.238630 0.228714 0.231844 0.283899 0.274150 0.00000 -4.68864143e-01 7.02687298e-01 -6.79052041e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1917 1.7861 -1.7260 2.7549 -117.2179 -119.6511 -142.3415 8.6795 -9.2102 5.8128 9.1856 6.7524 -15.9380 8.6795 -9.2102 5.8128 -138.0969 88.4497 -19.8538 -65.1682 61.3557 -43.3478 -29.2313 17.6827 -14.6439 17.9230 -7070.4705 -2385.1960 -282.6561 484.7869 -283.2677 384.8888 97.3695 -64.3825 53.2989 -1672.8335 -1466.7368 -515.1095 114.5888 -63.9339 74.2171 0 -1266.9773067 7.403E-9 1.116E-4 6.8292987,5.0202359,-11.8495346,6.4530291,-6.8475277,4.3216676 C01 [X(C21H13Cl1)] -0.4688641 0.7026873 -0.679052 @ -0.000062499 -0.000081733 0.000205468 0.000007988 -0.000126300 -0.000041987 -0.000000989 0.000041134 0.000010058 -0.000115175 0.000260153 0.000060178 -0.000295328 -0.000209320 0.000021082 0.000044755 0.000087867 -0.000026023 0.000160448 -0.000084352 -0.000056436 0.000111871 0.000201262 0.000005743 0.000211715 -0.000297965 -0.000022924 0.000202189 0.000095052 0.000007393 0.000162060 -0.000115432 -0.000028654 0.000330465 0.000169422 0.000018857 -0.000198109 -0.000106090 -0.000002609 -0.000121376 -0.000248157 0.000016159 -0.000293159 0.000205152 0.000033959 -0.000118783 -0.000013240 0.000039022 -0.000035699 0.000035364 -0.000000140 -0.000126960 0.000059653 0.000019836 0.000053093 0.000217220 0.000057236 -0.000010697 -0.000054984 0.000001363 0.000166539 -0.000101146 0.000033210 -0.000005213 0.000236209 -0.000229150 -0.000033328 -0.000049824 -0.000008096 -0.000063923 0.000010432 0.000007261 -0.000079916 -0.000049523 -0.000010375 0.000054109 0.000038148 0.000009028 0.000064428 -0.000044616 -0.000012744 0.000049687 -0.000005496 -0.000036382 -0.000015093 0.000007362 0.000003201 -0.000002974 -0.000013713 0.000000229 -0.000002793 -0.000036563 -0.000006846 -0.000017893 0.000016174 0.000004444 -0.000026064 0.000048281 -0.000021341 -0.000031898 -0.000014327 -0.000099507 0.000038523 -0.000076101 0.000049486 287.67769999999985 AuxInfo=1/0/N:20,21,18,17,19,16,15,12,13,11,10,22,9,8,5,14,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s6;s3;s3;s5s7;s4;s5;s8s11;s7;s9s12;s6;s8;s9;s14;s17s18;s16s19;s1s14;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000147725 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C21H13Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.67769999999985 0 1 AuxInfo=1/0/N:20,21,18,17,19,16,15,12,13,11,10,22,9,8,5,14,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s6;s3;s3;s5s7;s4;s5;s8s11;s7;s9s12;s6;s8;s9;s14;s17s18;s16s19;s1s14;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12593.inp" -scrdir="/scratch/" chk=000147725-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000147725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 12 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 34.9688527 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000393 0.000123 0.027474 0.005713 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.837505e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1694.0063784243 254 592 254 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.67769999999985 AuxInfo=1/0/N:20,21,18,17,19,16,15,12,13,11,10,22,9,8,5,14,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s6;s3;s3;s5s7;s4;s5;s8s11;s7;s9s12;s6;s8;s9;s14;s17s18;s16s19;s1s14;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.846623 0.000000 7.143503 1.439918 0.000000 5.873959 1.434301 2.497654 0.000000 4.799653 1.452359 2.496704 2.499369 0.000000 4.861931 2.498337 3.822631 1.455084 2.880135 0.000000 3.557416 2.878801 4.318435 2.510463 2.474526 1.452372 0.000000 8.273984 2.496263 1.440674 2.894938 3.817836 4.349939 5.209691 0.000000 7.541286 2.502623 1.443503 3.816904 2.883440 5.000795 5.184240 2.490612 0.000000 3.549880 2.470541 3.777682 2.865135 1.403987 2.484307 1.426579 4.966561 4.287419 0.000000 7.213627 2.465329 2.844077 1.443950 3.802490 2.541105 3.851031 2.464096 4.287530 4.308115 0.000000 5.401903 2.501102 2.860651 3.815163 1.451359 4.331337 3.806464 4.301151 2.464752 2.489242 4.965874 0.000000 8.266271 2.845725 2.473175 2.472962 4.298069 3.810786 4.983116 1.440597 3.795039 5.144623 1.386387 5.155474 0.000000 2.862363 4.329024 5.768665 3.832737 3.801725 2.505341 1.450319 6.627488 6.600660 2.508572 5.045762 4.997446 6.283406 0.000000 6.735788 2.872850 2.491950 4.307017 2.467826 5.173812 4.942208 3.809266 1.451242 3.748632 5.153173 1.379018 4.964928 6.237791 0.000000 5.434166 3.823151 5.024177 2.527267 4.311671 1.432463 2.478533 5.262671 6.306179 3.780341 2.992146 5.762921 4.378429 2.845330 6.584681 0.000000 9.548655 3.793578 2.476031 4.320243 4.972654 5.775150 6.595658 1.425413 2.852319 6.230570 3.774250 5.141948 2.509323 8.026081 4.303424 6.662951 0.000000 8.923969 3.789274 2.469443 4.967091 4.300737 6.263860 6.567513 2.846212 1.417363 5.704702 5.126787 3.763271 4.286454 7.995953 2.506887 7.493369 2.448393 0.000000 3.786215 5.164278 6.577693 4.312783 4.941014 2.857828 2.466573 7.207224 7.589566 3.777355 5.242126 6.245002 6.592850 1.401356 7.408573 2.444449 8.632130 8.940346 0.000000 9.831672 4.289935 2.850025 5.168335 5.162570 6.586292 7.168328 2.459203 2.463056 6.533923 4.923253 4.927806 3.789960 8.618512 3.801225 7.644922 1.406707 1.415259 9.397629 0.000000 5.004064 4.965367 6.269032 3.806091 5.151097 2.467247 2.853237 6.624059 7.467454 4.279479 4.388626 6.571109 5.774852 2.458424 7.561541 1.396561 8.034636 8.723770 1.424268 8.970004 0.000000 1.931833 5.276101 6.676448 5.082741 4.383405 3.890114 2.573409 7.715126 7.265755 2.980498 6.396580 5.266400 7.554830 1.496545 6.618161 4.340217 9.064021 8.682883 2.491685 9.484784 3.813679 0.000000 2.919726 3.455990 4.647212 3.959008 2.152811 3.476613 2.184993 5.928109 4.905177 1.094352 5.401697 2.695105 6.207334 2.737403 4.069255 4.659434 7.122980 6.303685 4.129564 7.278757 4.920532 2.612779 0.000000 7.550162 3.459935 3.937240 2.200830 4.693032 2.780062 4.221175 3.444109 5.380626 4.966030 1.093296 5.949373 2.136774 5.192421 6.223281 2.664848 4.644205 6.188393 5.091128 5.885360 4.002004 6.638395 6.048366 0.000000 4.992377 3.483791 3.956559 4.686638 2.191888 4.951306 4.130694 5.397131 3.463601 2.706802 5.935785 1.096085 6.220765 5.089603 2.154527 6.353914 6.213984 4.658263 6.435911 5.909550 6.979918 5.039173 2.448908 6.870172 0.000000 9.264659 3.942043 3.462450 3.465281 5.394382 4.695606 5.961656 2.188252 4.673846 6.216198 2.156372 6.222756 1.096322 7.198280 5.939246 5.026866 2.735892 4.921397 7.367993 4.136075 6.406999 8.525430 7.287150 2.459130 7.296909 0.000000 7.363773 3.968940 3.476224 5.403156 3.466068 6.245497 5.919695 4.680929 2.194474 4.641406 6.218025 2.154833 5.933743 7.149881 1.096249 7.663774 4.927781 2.728678 8.376675 4.138751 8.605122 7.379907 4.776771 7.296109 2.495300 6.856129 0.000000 6.485726 4.191742 5.174188 2.767602 4.971653 2.193825 3.475519 5.106907 6.557522 4.671717 2.660484 6.402425 3.988689 3.938538 7.053858 1.093527 6.434250 7.611141 3.427542 7.558645 2.146914 5.432849 5.624424 1.970145 7.109434 4.428810 8.149026 0.000000 10.425102 4.673587 3.466093 4.956390 5.946625 6.394229 7.363376 2.180958 3.948455 7.141544 4.120932 6.212366 2.740309 8.761122 5.399544 7.106322 1.096137 3.443051 9.237943 2.176274 8.500637 9.887808 8.081811 4.801947 7.291791 2.508836 6.007698 6.716456 0.000000 9.398595 4.672663 3.461347 5.940687 4.935859 7.170548 7.325270 3.942465 2.174119 6.320211 6.196952 4.104562 5.382701 8.719105 2.731497 8.453849 3.439716 1.096261 9.751339 2.180783 9.637683 9.268055 6.773616 7.267103 4.816893 6.001506 2.493776 8.633957 4.346317 0.000000 3.899102 6.235090 7.656960 5.409028 5.916293 3.954034 3.461026 8.303489 8.632029 4.666830 6.312239 7.155809 7.672644 2.163077 8.373514 3.432185 9.728374 9.997389 1.096273 10.484577 2.184323 2.681484 4.836382 6.096729 7.236996 8.421902 9.305498 4.322105 10.329733 10.783153 0.000000 10.885703 5.385187 3.945274 6.237958 6.229625 7.665934 8.263519 3.450620 3.450612 7.610754 5.898193 5.896460 4.677309 9.713684 4.681194 8.691835 2.171568 2.176892 10.486147 1.095256 10.031047 10.569349 8.327140 6.807653 6.827634 4.840150 4.832928 8.552972 2.506131 2.506009 11.574587 0.000000 5.834198 5.941560 7.184277 4.689773 6.221713 3.458149 3.948115 7.396747 8.440080 5.374310 5.034893 7.650632 6.405366 3.443380 8.608653 2.164666 8.778749 9.652233 2.184832 9.800500 1.094922 4.675745 5.997961 4.440261 8.074202 6.898697 9.663300 2.470520 9.145146 10.599306 2.507990 10.838738 0.000000 2.433341 6.282366 7.698463 5.958333 5.454700 4.660174 3.486275 8.679656 8.333811 4.054536 7.195532 6.349080 8.418842 2.164981 7.700876 4.834221 10.050046 9.749666 2.598191 10.521653 4.015538 1.098277 3.690687 7.313562 6.092219 9.344826 8.454680 5.897892 10.837719 10.346586 2.325660 11.609592 4.681405 0.000000 2.430175 5.180985 6.506851 5.222288 4.122682 4.217850 2.826997 7.646850 6.936841 2.802477 6.595149 4.804022 7.646230 2.189525 6.161648 4.893802 8.936113 8.338853 3.343540 9.234828 4.560856 1.099275 2.209872 6.964007 4.455286 8.659319 6.840030 5.970885 9.817285 8.842613 3.615005 10.299798 5.477704 1.805811 0.000000 C21H13Cl 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 0 287.67769999999985 AuxInfo=1/0/N:20,21,18,17,19,16,15,12,13,11,10,22,9,8,5,14,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s6;s3;s3;s5s7;s4;s5;s8s11;s7;s9s12;s6;s8;s9;s14;s17s18;s16s19;s1s14;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5385389 0.1685262 0.1315251 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= 13203 NPrTT= 67661 LenC2= 11552 LenP2D= 37570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.05D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 244 244 244 244 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1266.74620439324 -1266.83563269862 -0.089428305384 -1266.95213880270 -0.116506104082 -1266.95200763993 0.000131162774 -1266.97416499119 -0.022157351264 -1266.97676813130 -0.002603140113 -1266.97697341469 -0.000205283388 -1266.97700666283 -0.000033248133 -1266.97700935301 -0.000002690182 -1266.97735808561 -0.000348732598 -1266.97735836711 -0.000000281508 -1266.97735839839 -0.000000031275 -1266.97735889010 -0.000000491707 -1266.97735890594 -0.000000015844 -1266.97735890806 -0.000000002119 -1266.97735890842 -0.000000000356 -1266.97735890849 -0.000000000076 -1266.97735890848 0.000000000008 -1266.97735891 18 1.261475939902e+03 -6.353919090729e+03 2.131459413494e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916497. IVT= 215632 IEndB= 215632 NGot= 939524096 MDV= 414898160 LenX= 414898160 LenY= 414833203 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532711392. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 2.46D+03 4.03D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 5.06D+02 3.75D+00. 105 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 4.22D+00 1.58D-01. 105 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 2.69D-03 6.76D-03. 91 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 8.07D-07 6.17D-05. 17 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 6.64D-11 5.30D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.59D-14 9.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 530 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 454.236 25.355 273.612 -12.283 5.962 101.735 1106.244 58.060 644.769 -47.876 21.238 171.366 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3660.100S 2017-07-23T18:36:09.000+02:00 -100.67710 -9.95875 -9.92922 -9.92836 -9.92739 -9.92727 -9.92414 -9.92385 -9.92320 -9.92295 -9.92250 -9.91860 -9.91692 -9.91617 -9.91437 -9.91391 -9.91359 -9.91350 -9.91250 -9.91245 -9.91237 -9.90990 -9.15557 -6.98126 -6.96779 -6.96773 -0.82152 -0.80027 -0.76951 -0.76338 -0.75056 -0.72227 -0.70999 -0.68898 -0.68403 -0.66754 -0.64685 -0.61507 -0.58580 -0.57744 -0.57152 -0.55910 -0.53007 -0.51375 -0.47809 -0.47596 -0.46739 -0.45821 -0.44299 -0.42893 -0.42647 -0.40485 -0.39667 -0.39292 -0.38475 -0.38168 -0.37509 -0.37075 -0.36512 -0.36033 -0.35527 -0.35397 -0.34157 -0.33918 -0.32206 -0.31493 -0.31387 -0.30500 -0.29523 -0.28430 -0.26929 -0.25767 -0.24630 -0.24489 -0.23572 -0.23062 -0.21375 -0.18055 -0.10256 -0.07333 -0.05853 -0.04565 -0.02932 -0.00870 0.00356 0.05067 0.05891 0.08423 0.08811 0.09751 0.10352 0.10477 0.11626 0.11727 0.12433 0.12860 0.13380 0.14146 0.14749 0.15483 0.16163 0.17068 0.17157 0.18703 0.19289 0.20084 0.20803 0.21024 0.22067 0.22520 0.22642 0.23614 0.24089 0.24659 0.25284 0.25632 0.26127 0.27166 0.27430 0.28287 0.28578 0.29477 0.29831 0.30007 0.30474 0.31427 0.31834 0.32187 0.32852 0.33254 0.33983 0.34294 0.34415 0.35200 0.35607 0.35626 0.36199 0.36380 0.37305 0.37617 0.37865 0.38110 0.38750 0.39059 0.39521 0.39746 0.39957 0.40390 0.40821 0.41962 0.43030 0.43530 0.43797 0.44380 0.45772 0.45958 0.47665 0.48659 0.48891 0.49663 0.50336 0.51316 0.53203 0.53543 0.54226 0.54696 0.56656 0.57315 0.59710 0.60709 0.60907 0.61530 0.62153 0.63069 0.63398 0.64666 0.65558 0.66108 0.67096 0.68020 0.68840 0.70385 0.70845 0.73006 0.74532 0.75634 0.77120 0.79008 0.82266 0.85382 0.86000 0.88699 0.90512 0.93489 0.94076 0.94468 0.95698 0.96900 0.97948 0.98443 0.99482 1.00078 1.01310 1.01775 1.03437 1.04235 1.08999 1.09100 1.11111 1.12262 1.14101 1.15751 1.17291 1.18884 1.19884 1.20838 1.23127 1.24042 1.25625 1.28219 1.29155 1.29460 1.36517 1.40828 1.41936 1.42940 1.46250 1.50794 5.91638 5.92738 5.94015 8.68438 22.23449 22.44050 22.49336 22.51125 22.53697 22.56887 22.59557 22.60377 22.61036 22.63797 22.65142 22.68793 22.69168 22.71900 22.75532 22.76131 22.76615 22.78011 22.79340 22.80159 22.82999 217.55745 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl C 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 -0.089544 0.003255 -0.000608 0.272739 0.556852 0.231178 0.294781 0.495886 0.474375 -0.803691 -0.423119 -0.521546 -0.519237 0.412402 -0.480963 -0.376934 -0.466293 -0.465874 -0.446740 -0.244685 -0.265777 -0.829573 0.271174 0.222336 0.249790 0.237552 0.239121 0.228833 0.244414 0.242635 0.238640 0.228707 0.231854 0.283900 0.274159 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 Cl C C C C C C C C C C C C C C C C C C C C C -0.089544 0.003255 -0.000608 0.272739 0.556852 0.231178 0.294781 0.495886 0.474375 -0.532517 -0.200783 -0.271756 -0.281684 0.412402 -0.241842 -0.148102 -0.221879 -0.223239 -0.208100 -0.015978 -0.033923 -0.271514 0.00000 -5.59799061e-01 6.77959434e-01 -6.33952753e-01 4.54235784e+02 2.53551970e+01 2.73612070e+02 -1.22831589e+01 5.96199898e+00 1.01734692e+02 -9.8909 -5.8416 -0.0021 -0.0016 -0.0012 10.9528 39.0723 49.6428 66.6628 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.0173 49.6185 66.6619 108.4201 157.4269 179.3894 190.9562 211.3349 233.2019 289.3001 305.5842 315.5445 355.5882 400.5083 413.7982 449.4454 479.7803 491.0344 506.3928 510.2531 524.4559 526.6635 547.9757 558.9825 564.7317 571.6805 605.3398 644.9775 687.9040 695.3138 722.8788 750.4489 756.7373 770.0602 801.8847 812.2163 827.9000 833.8964 853.0675 864.9581 872.8169 902.1127 915.5929 922.7022 932.9255 936.4171 973.9619 980.8670 985.6661 986.7769 992.5987 1062.5416 1080.0654 1102.9860 1123.1541 1130.7028 1158.1179 1178.2855 1192.1966 1200.6814 1228.9114 1241.5201 1247.7611 1256.0728 1267.2719 1279.5797 1321.7792 1333.2458 1393.4825 1401.8274 1408.4466 1416.9327 1427.9371 1432.5759 1446.6479 1465.3284 1470.6652 1480.1552 1498.1462 1521.7671 1572.9551 1587.9795 1598.5287 1608.5735 1617.6047 1636.5413 3067.1934 3121.7898 3124.1813 3126.8529 3128.1042 3133.0863 3144.2720 3145.6454 3146.4032 3149.3353 3158.2417 3161.0645 3170.7400 7.2689 8.2575 6.1567 6.4059 4.6020 4.2703 4.3865 4.0519 4.1181 4.5554 3.9297 5.9158 5.2582 3.8572 3.6797 4.5659 6.6615 4.7548 3.5858 5.5693 4.4935 4.4933 3.5101 3.2876 5.3540 5.2767 6.8626 5.0808 6.1018 3.5553 2.8493 5.5575 1.4819 1.2652 5.4010 1.8007 2.0393 3.9129 3.3972 1.9053 2.8232 1.8890 1.5552 1.6278 2.8870 2.4973 1.4368 1.3711 1.6533 3.1513 1.4427 2.6506 1.9715 2.1744 2.3561 1.1811 1.4154 1.1987 1.2852 1.3265 1.8114 1.5695 1.2966 1.8557 1.8629 1.9636 3.3595 3.0042 2.9705 2.8478 2.9593 4.4699 3.7367 3.2067 2.9144 3.5337 1.2722 3.7902 4.4241 4.5583 5.5886 7.0927 5.9573 6.6750 6.3051 7.4297 1.0577 1.0861 1.0862 1.0876 1.0885 1.0917 1.0979 1.0968 1.1010 1.0945 1.0990 1.0971 1.0948 0.0065 0.0120 0.0161 0.0444 0.0672 0.0810 0.0942 0.1066 0.1320 0.2246 0.2162 0.3470 0.3917 0.3645 0.3712 0.5434 0.9035 0.6755 0.5418 0.8543 0.7282 0.7343 0.6210 0.6052 1.0060 1.0161 1.4816 1.2453 1.7012 1.0127 0.8772 1.8441 0.5000 0.4420 2.0462 0.6999 0.8235 1.6031 1.4566 0.8399 1.2672 0.9057 0.7681 0.8165 1.4804 1.2902 0.8031 0.7772 0.9464 1.8079 0.8375 1.7631 1.3550 1.5586 1.7512 0.8897 1.1185 0.9806 1.0763 1.1267 1.6118 1.4253 1.1894 1.7250 1.7627 1.8943 3.4581 3.1463 3.3984 3.2973 3.4587 5.2874 4.4890 3.8775 3.5935 4.4704 1.6212 4.8925 5.8503 6.2194 8.1468 10.5378 8.9690 10.1762 9.7204 11.7239 5.8624 6.2362 6.2463 6.2650 6.2756 6.3139 6.3950 6.3943 6.4220 6.3962 6.4584 6.4588 6.4850 0.4415 1.5634 0.8244 1.6556 0.9890 0.7871 0.5942 8.4801 2.2735 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