Gaussian 09 GINC-KIMIK2027 CBGUSER 000149293 EM64L-G09RevD.01 30-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 303.6770999999998 0 1 AuxInfo=1/0/N:13,23,20,22,15,17,12,19,11,16,18,14,5,10,21,7,8,9,4,6,3,1,2/CRV: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:40ClOC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s8;s4;s10s11;s5;s1s6;s7;s8;s9;s10;s16;s15;s2s18s19;s17s20;s2;s11;s12;s13;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7744.inp" -scrdir="/scratch/" chk=000149293.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 000149293 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 35 16 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 1 1 1 1 34.9688527 15.9949146 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R42 R43 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 23 23 23 14 21 23 4 5 8 6 11 7 13 9 14 9 15 10 16 17 12 18 12 24 25 26 27 28 29 30 20 31 19 32 22 33 21 34 21 35 22 36 37 38 39 40 1.7726 1.36 1.4272 1.4165 1.4184 1.441 1.4059 1.3975 1.408 1.5021 1.4013 1.5067 1.4065 1.4057 1.4194 1.4177 1.4055 1.3965 1.4054 1.3908 1.0838 1.0885 1.0958 1.0959 1.0835 1.0928 1.0926 1.3951 1.0792 1.3977 1.0694 1.3947 1.0841 1.3914 1.0891 1.386 1.0852 1.3909 1.0864 1.0861 1.0953 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 21 4 4 5 3 3 6 3 3 7 4 4 9 5 5 9 3 3 10 6 6 7 8 8 12 4 4 12 10 10 11 5 5 5 26 26 27 1 1 1 6 6 29 7 7 20 8 8 19 9 9 22 10 10 21 16 16 21 15 15 22 2 2 18 17 17 20 2 2 2 38 38 39 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 5 8 8 6 11 11 7 13 13 9 14 14 9 15 15 10 16 16 7 17 17 12 18 18 12 24 24 11 25 25 26 27 28 27 28 28 6 29 30 29 30 30 20 31 31 19 32 32 22 33 33 21 34 34 21 35 35 22 36 36 18 19 19 20 37 37 38 39 40 39 40 40 117.1062 116.637 119.1844 124.1787 120.662 119.9343 119.4037 122.933 123.364 113.703 121.6988 119.6366 118.6646 119.1579 121.6676 119.1746 119.217 124.2027 116.5804 118.9113 121.6362 119.4524 119.914 120.6456 119.4404 120.9387 124.3151 114.7234 120.8117 120.6591 118.5282 109.0609 109.0479 121.5118 115.4171 100.9618 100.9291 110.2332 108.5353 108.9467 113.519 113.9542 101.195 120.8108 127.1951 111.9941 122.2157 128.2336 109.5506 120.6985 123.8531 115.4301 121.0252 120.1961 118.7787 119.9845 116.3471 123.6684 119.9411 120.1549 119.9039 120.2036 120.2478 119.5486 119.9225 120.0653 120.0112 111.5462 111.5432 107.1728 112.2526 106.9897 106.9856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 21 21 21 5 5 8 8 4 4 8 8 4 4 5 5 3 3 11 11 3 3 6 6 3 3 13 13 3 3 3 7 7 7 4 4 14 14 4 4 4 9 9 9 5 5 15 15 5 5 9 9 3 3 16 16 3 3 10 10 6 6 7 7 8 8 18 18 8 8 12 12 4 4 24 24 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 16 16 35 35 15 15 36 36 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 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 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 23 23 23 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 7 7 7 7 13 13 13 13 13 13 9 9 9 9 14 14 14 14 14 14 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 17 17 17 17 12 12 12 12 18 18 18 18 12 12 12 12 20 20 20 20 19 19 19 19 22 22 22 22 21 21 21 21 21 21 21 21 22 22 22 22 18 19 38 39 40 6 11 6 11 7 13 7 13 10 16 10 16 9 14 9 14 12 24 12 24 9 15 9 15 26 27 28 26 27 28 7 17 7 17 1 29 30 1 29 30 6 17 6 17 20 31 20 31 12 18 12 18 19 32 19 32 22 33 22 33 11 25 11 25 21 34 21 34 10 25 10 25 22 36 22 36 21 35 21 35 20 37 20 37 2 19 2 19 2 18 2 18 17 37 17 37 179.9263 -0.0001 63.2217 -63.1909 -179.9813 -0.003 179.9901 -179.9942 -0.001 0.0105 -179.9849 -179.9989 0.0057 -0.0051 -179.9957 -179.9955 0.0139 -0.003 179.981 -179.9962 -0.0121 0.0076 -178.163 -179.9992 1.8302 -0.0117 179.9931 179.9841 -0.0111 -63.4664 63.382 179.9299 116.5379 -116.6138 -0.0658 0.002 -179.9917 -179.9822 0.0241 -89.9825 148.0188 32.8652 90.002 -31.9967 -147.1502 0.0051 179.999 -179.9996 -0.0057 179.9939 0.0038 -0.0012 -179.9914 0.0049 -179.9926 179.9962 -0.0013 -179.9991 0.0184 0.0101 -179.9724 -179.9964 -1.6213 0.0099 178.385 0.0016 179.6195 179.9991 -0.383 -0.0081 -179.983 179.9944 0.0195 -0.008 -179.6338 178.3286 -1.2973 0.0042 -179.912 179.9958 0.0795 -0.0095 179.9911 179.9759 -0.0235 -0.007 179.6426 -178.5128 1.1367 -179.9179 0.009 0.0574 179.9842 179.9265 -0.0003 -0.0741 179.9991 -0.0001 -179.6498 179.9164 0.2666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 240 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79139 LenC2= 13352 LenP2D= 42559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.17D-05 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00423 0.00669 0.01038 0.01226 0.01326 0.01589 0.01615 0.01700 0.01858 0.01926 0.01983 0.02026 0.02038 0.02056 0.02076 0.02083 0.02094 0.02105 0.02109 0.02142 0.02153 0.02163 0.02175 0.02175 0.02194 0.02202 0.02217 0.02225 0.02240 0.02348 0.04286 0.05693 0.07034 0.07060 0.07454 0.10139 0.10709 0.14069 0.14777 0.15631 0.15853 0.15926 0.15988 0.15998 0.16002 0.16007 0.16011 0.16057 0.16104 0.16149 0.16206 0.16250 0.16361 0.16753 0.17569 0.21569 0.21977 0.22313 0.22527 0.22654 0.23330 0.23776 0.24303 0.24419 0.24708 0.24806 0.24935 0.25148 0.27305 0.31018 0.31474 0.32331 0.32722 0.34122 0.34207 0.34214 0.34270 0.34426 0.34512 0.34580 0.34922 0.34991 0.35089 0.35233 0.35268 0.35539 0.35624 0.35777 0.35987 0.36799 0.37369 0.38587 0.39653 0.40175 0.40646 0.40957 0.41809 0.42430 0.43511 0.43899 0.44258 0.44745 0.45462 0.45686 0.45939 0.46006 0.46305 0.46564 0.46993 0.48437 0.52568 0.55009 0.56801 0.91164 RFO step: Lambda=-1.42724295D-07. 1 2 0.00060260 0.00000020 0.00000018 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 A67 A68 A69 A70 A71 A72 A73 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 3.67099 2.64910 2.76918 2.76170 2.69432 2.79586 2.69122 2.74889 2.72625 2.87989 2.71450 2.82174 2.74574 2.72195 2.72981 2.69494 2.71866 2.73737 2.68015 2.59876 2.06583 2.07120 2.09450 2.07884 2.08549 2.07205 2.07123 2.63397 2.06570 2.65751 2.06152 2.63335 2.06627 2.65742 2.06887 2.68718 2.06705 2.70142 2.07013 2.06999 2.09274 2.09250 2.07817 2.05416 2.06775 2.05119 2.16399 2.11313 2.06891 2.09887 2.08929 2.13815 2.05155 2.08997 2.09629 2.09656 2.10791 2.11395 2.06110 2.08867 2.16233 2.02951 2.07776 2.13274 2.07120 2.08074 2.11042 2.09048 2.12997 2.07436 2.07640 2.10826 2.06999 2.10378 1.97791 1.94366 1.91762 1.88326 1.86684 1.86983 1.96866 1.79612 1.80112 1.98117 1.98805 1.91116 2.12500 2.08501 2.07286 2.14078 2.09136 2.04948 2.12113 2.08992 2.07165 2.10808 2.09962 2.07500 2.08954 2.08014 2.11333 2.09382 2.09701 2.09235 2.02367 2.17655 2.08246 2.09366 2.09666 2.09285 1.94414 1.94306 1.83354 1.91368 1.91331 1.91454 -3.12811 -0.02091 1.09461 -1.04732 -3.11840 -0.22123 2.84807 2.94373 -0.27016 0.20099 -2.83984 -2.96558 0.27677 0.27689 -2.78324 -2.83994 0.38312 0.10240 -3.01034 -2.96566 0.20478 0.08174 -2.98365 -3.13154 0.08626 -0.06920 3.04919 2.97658 -0.18822 -1.79331 0.33390 2.40277 1.44698 -2.70900 -0.64012 0.03387 3.11596 -3.13657 -0.05449 -1.62861 2.62020 0.41699 1.54194 -0.49244 -2.69564 -0.05140 -3.13560 3.11271 0.02850 -3.12810 -0.01393 -0.00911 3.10507 -0.09296 3.10858 2.97322 -0.10843 -3.13443 0.06881 0.08610 -2.99384 -3.10665 0.00130 -0.02434 3.08360 -0.10447 3.08862 2.97788 -0.11221 0.05043 -3.12506 -3.03089 0.07680 0.11117 -3.08292 -3.10671 -0.01761 -0.01557 3.12896 -3.12993 0.01459 -0.00417 -3.12613 3.07716 -0.04479 -0.00023 3.13437 -3.10852 0.02608 -3.13825 0.03577 0.03677 -3.07239 3.11809 -0.05897 -0.04352 3.06260 0.02046 -3.11415 -3.12405 0.02452 0.00008 -0.00002 -0.00002 0.00006 0.00004 0.00001 0.00006 0.00000 -0.00005 -0.00002 0.00002 -0.00004 -0.00002 -0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00004 0.00001 0.00004 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00003 0.00000 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00008 -0.00009 -0.00001 0.00002 -0.00001 0.00004 -0.00007 0.00003 -0.00002 0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 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0.00032 0.00043 -0.00013 -0.00004 0.00006 0.00015 -0.00004 0.00001 -0.00023 -0.00018 0.00027 0.00030 0.00016 0.00019 0.00018 0.00003 0.00009 -0.00006 0.00001 -0.00008 0.00010 0.00001 -0.00006 0.00010 0.00001 0.00016 -0.00006 0.00005 -0.00017 -0.00006 0.00015 0.00010 0.00012 0.00006 0.00011 0.00006 0.00008 0.00003 -0.00006 -0.00009 0.00002 -0.00001 -0.00001 0.00002 0.00004 0.00007 -0.00016 -0.00011 -0.00027 -0.00022 0.00073 -0.00003 -0.00015 0.00018 0.00000 0.00000 0.00005 -0.00004 0.00000 -0.00002 0.00008 -0.00022 -0.00008 -0.00006 0.00004 -0.00002 -0.00005 -0.00004 0.00002 0.00004 -0.00004 -0.00002 -0.00008 0.00001 0.00008 -0.00002 -0.00006 0.00006 -0.00001 0.00002 -0.00003 0.00003 -0.00004 0.00000 -0.00002 -0.00001 0.00000 -0.00008 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00018 -0.00012 0.00003 0.00009 0.00003 0.00000 -0.00003 0.00004 0.00016 -0.00022 0.00000 0.00002 -0.00001 0.00009 -0.00016 0.00008 -0.00002 0.00011 -0.00007 -0.00007 0.00009 -0.00002 0.00007 0.00004 -0.00010 0.00000 0.00011 -0.00010 0.00002 0.00003 -0.00003 -0.00003 0.00008 -0.00005 0.00006 0.00006 -0.00012 -0.00021 -0.00027 -0.00024 0.00023 0.00031 0.00007 -0.00005 0.00012 -0.00006 0.00005 0.00017 -0.00022 -0.00001 0.00006 -0.00005 0.00005 -0.00010 0.00005 0.00005 -0.00010 0.00005 0.00000 -0.00002 0.00002 0.00004 0.00005 -0.00008 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00013 -0.00003 -0.00008 -0.00006 -0.00004 0.00005 -0.00021 -0.00020 -0.00022 -0.00011 -0.00005 0.00008 0.00014 -0.00001 0.00021 -0.00021 0.00000 -0.00042 -0.00066 -0.00022 -0.00046 -0.00001 -0.00027 -0.00007 -0.00034 0.00023 0.00010 0.00029 0.00016 0.00025 0.00041 0.00006 0.00022 -0.00087 -0.00076 -0.00089 -0.00067 -0.00056 -0.00069 0.00025 0.00028 0.00052 0.00054 -0.00033 0.00000 -0.00056 -0.00059 -0.00026 -0.00083 -0.00038 -0.00041 -0.00053 -0.00056 0.00028 0.00039 0.00043 0.00055 0.00033 0.00021 0.00056 0.00044 -0.00018 -0.00027 -0.00041 -0.00050 0.00027 0.00031 0.00030 0.00034 0.00004 -0.00022 0.00016 -0.00009 -0.00015 -0.00013 -0.00028 -0.00026 -0.00033 -0.00007 -0.00019 0.00007 -0.00002 0.00006 -0.00013 -0.00005 0.00009 0.00000 0.00019 0.00010 0.00013 0.00010 0.00008 0.00005 -0.00011 -0.00019 -0.00012 -0.00020 0.00013 0.00022 0.00022 0.00031 -0.00027 -0.00024 -0.00035 -0.00032 3.67173 2.64907 2.76903 2.76188 2.69431 2.79586 2.69127 2.74885 2.72625 2.87986 2.71458 2.82152 2.74566 2.72189 2.72984 2.69492 2.71861 2.73733 2.68017 2.59880 2.06579 2.07118 2.09443 2.07885 2.08557 2.07203 2.07117 2.63402 2.06568 2.65753 2.06150 2.63339 2.06623 2.65742 2.06886 2.68716 2.06705 2.70134 2.07013 2.06998 2.09274 2.09251 2.07819 2.05433 2.06764 2.05121 2.16408 2.11316 2.06891 2.09884 2.08933 2.13831 2.05133 2.08997 2.09631 2.09655 2.10800 2.11379 2.06117 2.08865 2.16244 2.02944 2.07769 2.13282 2.07118 2.08080 2.11046 2.09038 2.12996 2.07447 2.07630 2.10828 2.07002 2.10374 1.97789 1.94374 1.91758 1.88332 1.86689 1.86971 1.96845 1.79586 1.80088 1.98140 1.98836 1.91123 2.12495 2.08512 2.07280 2.14083 2.09153 2.04926 2.12113 2.08998 2.07160 2.10813 2.09951 2.07505 2.08959 2.08004 2.11338 2.09382 2.09700 2.09237 2.02371 2.17660 2.08238 2.09368 2.09665 2.09284 1.94416 1.94309 1.83367 1.91365 1.91323 1.91448 -3.12815 -0.02087 1.09440 -1.04752 -3.11862 -0.22133 2.84802 2.94381 -0.27002 0.20098 -2.83963 -2.96580 0.27677 0.27646 -2.78390 -2.84016 0.38266 0.10240 -3.01061 -2.96573 0.20444 0.08197 -2.98355 -3.13124 0.08642 -0.06895 3.04960 2.97664 -0.18799 -1.79418 0.33314 2.40188 1.44631 -2.70956 -0.64082 0.03412 3.11624 -3.13606 -0.05394 -1.62894 2.62020 0.41643 1.54135 -0.49270 -2.69647 -0.05178 -3.13601 3.11217 0.02794 -3.12783 -0.01354 -0.00867 3.10562 -0.09262 3.10879 2.97378 -0.10799 -3.13461 0.06854 0.08569 -2.99434 -3.10637 0.00161 -0.02405 3.08394 -0.10443 3.08841 2.97804 -0.11231 0.05028 -3.12520 -3.03117 0.07654 0.11084 -3.08299 -3.10690 -0.01754 -0.01558 3.12902 -3.13006 0.01454 -0.00408 -3.12613 3.07735 -0.04469 -0.00010 3.13447 -3.10843 0.02614 -3.13836 0.03558 0.03665 -3.07259 3.11822 -0.05876 -0.04330 3.06291 0.02019 -3.11439 -3.12440 0.02420 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000019 0.002745 0.000603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.970818e-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 R42 R43 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 23 23 23 14 21 23 4 5 8 6 11 7 13 9 14 9 15 10 16 17 12 18 12 24 25 26 27 28 29 30 20 31 19 32 22 33 21 34 21 35 22 36 37 38 39 40 1.9426 1.4018 1.4654 1.4614 1.4258 1.4795 1.4241 1.4546 1.4427 1.524 1.4365 1.4932 1.453 1.4404 1.4446 1.4261 1.4387 1.4486 1.4183 1.3752 1.0932 1.096 1.1084 1.1001 1.1036 1.0965 1.096 1.3938 1.0931 1.4063 1.0909 1.3935 1.0934 1.4062 1.0948 1.422 1.0938 1.4295 1.0955 1.0954 1.1074 1.1073 1.0997 -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 = 0.0001|-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 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 A67 A68 A69 A70 A71 A72 A73 21 4 4 5 3 3 6 3 3 7 4 4 9 5 5 9 3 3 10 6 6 7 8 8 12 4 4 12 10 10 11 5 5 5 26 26 27 1 1 1 6 6 29 7 7 20 8 8 19 9 9 22 10 10 21 16 16 21 15 15 22 2 2 18 17 17 20 2 2 2 38 38 39 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 5 8 8 6 11 11 7 13 13 9 14 14 9 15 15 10 16 16 7 17 17 12 18 18 12 24 24 11 25 25 26 27 28 27 28 28 6 29 30 29 30 30 20 31 31 19 32 32 22 33 33 21 34 34 21 35 35 22 36 36 18 19 19 20 37 37 38 39 40 39 40 40 117.6946 118.4735 117.5243 123.9875 121.0734 118.5397 120.2565 119.7075 122.5071 117.5451 119.7466 120.1087 120.124 120.7745 121.1205 118.0922 119.6721 123.8924 116.2825 119.0469 122.1967 118.6709 119.2174 120.918 119.7759 122.0381 118.852 118.9687 120.7942 118.6019 120.5374 113.3262 111.3638 109.8717 107.9028 106.9618 107.1332 112.7958 102.9103 103.1963 113.5129 113.9068 109.5014 121.7535 119.4621 118.7663 122.6576 119.8264 117.4265 121.532 119.7437 118.6969 120.7842 120.2991 118.8888 119.7217 119.1834 121.0851 119.9669 120.1499 119.883 115.9475 124.7074 119.3163 119.9579 120.1295 119.9114 111.3912 111.3292 105.0543 109.6459 109.6244 109.695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 D97 D98 D99 D100 23 23 21 21 21 5 5 8 8 4 4 8 8 4 4 5 5 3 3 11 11 3 3 6 6 3 3 13 13 3 3 3 7 7 7 4 4 14 14 4 4 4 9 9 9 5 5 15 15 5 5 9 9 3 3 16 16 3 3 10 10 6 6 7 7 8 8 18 18 8 8 12 12 4 4 24 24 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 16 16 35 35 15 15 36 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 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 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 21 21 23 23 23 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 7 7 7 7 13 13 13 13 13 13 9 9 9 9 14 14 14 14 14 14 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 17 17 17 17 12 12 12 12 18 18 18 18 12 12 12 12 20 20 20 20 19 19 19 19 22 22 22 22 21 21 21 21 21 21 21 21 22 22 22 18 19 38 39 40 6 11 6 11 7 13 7 13 10 16 10 16 9 14 9 14 12 24 12 24 9 15 9 15 26 27 28 26 27 28 7 17 7 17 1 29 30 1 29 30 6 17 6 17 20 31 20 31 12 18 12 18 19 32 19 32 22 33 22 33 11 25 11 25 21 34 21 34 10 25 10 25 22 36 22 36 21 35 21 35 20 37 20 37 2 19 2 19 2 18 2 18 17 37 17 -179.2275 -1.1982 62.7165 -60.0069 -178.6712 -12.6753 163.1824 168.6632 -15.4792 11.5161 -162.7108 -169.9154 15.8576 15.8644 -159.4677 -162.7166 21.9512 5.8673 -172.4798 -169.9197 11.7332 4.6835 -170.9504 -179.4239 4.9422 -3.9647 174.706 170.5452 -10.7841 -102.749 19.1309 137.6688 82.9059 -155.2142 -36.6763 1.9407 178.5313 -179.7125 -3.1218 -93.3126 150.1261 23.892 88.3466 -28.2147 -154.4488 -2.9449 -179.6568 178.3451 1.6331 -179.2272 -0.798 -0.5218 177.9074 -5.326 178.1084 170.3532 -6.2124 -179.5898 3.9427 4.9333 -171.5342 -177.9977 0.0743 -1.3947 176.6773 -5.9856 176.9651 170.6199 -6.4294 2.8894 -179.053 -173.6572 4.4004 6.3696 -176.6382 -178.0014 -1.0093 -0.8918 179.276 -179.3316 0.8362 -0.2392 -179.114 176.3083 -2.5665 -0.0132 179.5861 -178.1049 1.4944 -179.8086 2.0494 2.1068 -176.0351 178.6534 -3.379 -2.4936 175.474 1.1725 -178.4277 -178.9949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 303.6770999999998 AuxInfo=1/0/N:13,23,20,22,15,17,12,19,11,16,18,14,5,10,21,7,8,9,4,6,3,1,2/CRV: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:40ClOC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s8;s4;s10s11;s5;s1s6;s7;s8;s9;s10;s16;s15;s2s18s19;s17s20;s2;s11;s12;s13;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.385439 0.000000 4.714086 5.646437 0.000000 3.490247 6.427090 1.416541 0.000000 5.164591 6.576391 1.418424 2.412501 0.000000 2.694320 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0.81405 0.75444 0.52802 0.94799 0.92624 0.75427 0.15844 -0.01202 0.24242 1.17427 0.81430 0.74877 0.67928 0.91791 0.77934 0.97097 0.20219 0.09394 0.18085 0.52244 0.22738 0.52019 0.23353 0.51342 0.24583 0.51327 0.24448 0.52369 0.20774 0.51670 0.19200 0.51683 0.19301 0.52510 0.24137 0.52750 0.22097 0.52272 0.22750 0.51516 0.21957 0.52105 0.22519 0.52137 0.24481 0.52115 0.24365 0.51691 0.25958 0.51685 0.25912 0.51631 0.23033 1.7066 3.3759 1.2931 3.9977 -122.5011 -126.7062 -147.3293 6.2324 -6.2834 -7.4750 9.6778 5.4727 -15.1504 6.2324 -6.2834 -7.4750 100.0685 81.7830 22.4918 43.4249 107.1230 16.7312 25.7255 17.9393 24.2273 14.4423 -7970.5189 -2811.9714 -311.0119 102.1006 -176.1622 -383.2478 -135.5957 -61.9274 -56.7980 -1850.5654 -1657.5952 -561.4844 -98.1958 -61.6186 -59.9800 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 0 0 303.6770999999998 AuxInfo=1/0/N:13,23,20,22,15,17,12,19,11,16,18,14,5,10,21,7,8,9,4,6,3,1,2/CRV: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:40ClOC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s8;s4;s10s11;s5;s1s6;s7;s8;s9;s10;s16;s15;s2s18s19;s17s20;s2;s11;s12;s13;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.791960 0.000000 5.014069 5.757604 0.000000 3.707175 6.518879 1.461427 0.000000 5.455355 6.697332 1.425772 2.481003 0.000000 2.872475 7.924766 2.512439 1.424132 2.889330 0.000000 4.905845 8.084491 2.480491 2.849032 1.442672 2.490235 0.000000 6.120962 4.280021 1.479504 2.514578 2.565182 3.826639 3.861301 0.000000 3.663914 8.630513 2.893974 2.474178 2.517442 1.436452 1.452982 4.363458 0.000000 6.115830 3.699063 2.528173 2.891766 3.841408 4.313953 5.005198 1.444552 5.205953 0.000000 3.763417 6.096892 2.506613 1.454650 3.783347 2.496360 4.289930 2.861663 3.802071 2.455442 0.000000 5.027666 4.857178 2.886543 2.475801 4.288081 3.763018 5.142351 2.495567 4.945065 1.448556 1.375205 0.000000 6.832631 6.593349 2.586637 3.886818 1.523971 4.398115 2.537174 3.091843 3.881908 4.466177 5.035406 5.251268 0.000000 1.942605 8.849801 3.874465 2.528103 4.382300 1.493202 3.862934 5.023317 2.538897 5.195297 2.918001 4.288120 5.890373 0.000000 5.927982 9.143732 3.803765 4.288979 2.510783 3.792523 1.440393 5.063888 2.481313 6.314385 5.727752 6.555941 2.904440 5.019988 0.000000 7.481313 3.760974 2.564338 3.828530 3.104626 5.022509 4.499921 1.426100 5.303586 2.438214 4.267197 3.763834 3.002970 6.298309 5.439219 0.000000 3.785835 10.063629 4.331526 3.806104 3.815910 2.517012 2.487301 5.799662 1.438651 6.616940 5.006601 6.246593 5.017486 2.954124 2.821727 6.700566 0.000000 7.427988 2.380715 3.834386 4.305622 5.036741 5.724907 6.301942 2.490701 6.599920 1.418275 3.733972 2.479986 5.382051 6.552238 7.543426 2.808688 8.018218 0.000000 8.583891 2.501454 3.857213 4.979269 4.499004 6.269162 5.903845 2.485123 6.669917 2.828802 5.109176 4.271354 4.252049 7.448546 6.822895 1.406292 8.078565 2.440859 0.000000 5.991640 10.464791 4.954759 5.141436 3.792246 4.295684 2.476015 6.307639 2.859772 7.480719 6.553485 7.546828 4.294683 5.219821 1.393836 6.773606 2.444373 8.769470 8.167848 0.000000 8.562093 1.401844 4.360004 5.177886 5.309530 6.572621 6.687115 2.881055 7.235623 2.455721 4.899189 3.771501 5.301183 7.566740 7.769626 2.445937 8.669206 1.406246 1.421993 9.078821 0.000000 5.031264 10.885047 5.169880 4.945025 4.308652 3.791505 2.866011 6.621495 2.471535 7.612153 6.246526 7.412179 5.188321 4.347537 2.444763 7.325431 1.393511 8.980676 8.730445 1.429530 9.483404 0.000000 11.014472 1.465388 6.640109 7.585947 7.374005 8.955046 8.789336 5.181123 9.502852 4.908610 7.346110 6.182225 7.013751 9.987143 9.696640 4.300540 10.924859 3.720726 2.895526 11.053030 2.453973 11.620462 0.000000 3.093920 6.976401 3.489622 2.201312 4.647442 2.715093 4.907602 3.954743 4.130790 3.441591 1.093190 2.131315 5.974963 2.548207 6.316253 5.358988 5.115292 4.604247 6.167578 6.965830 5.857149 6.446220 8.284200 0.000000 5.438837 4.932479 3.979504 3.470759 5.372964 4.645452 6.201246 3.480261 5.912420 2.195382 2.150389 1.096034 6.296183 4.919569 7.620103 4.628961 7.151315 2.693797 4.889664 8.576444 4.095555 8.368578 6.354015 2.461656 0.000000 7.647054 6.754596 3.235657 4.566024 2.211021 5.031822 3.044242 3.575972 4.421672 5.009997 5.741823 5.917130 1.108363 6.511298 3.138886 3.124627 5.465355 5.805120 4.285781 4.479703 5.518258 5.497786 6.990682 6.709496 6.971236 0.000000 7.195019 5.756473 2.721914 4.103279 2.180390 4.895252 3.432647 2.735599 4.642884 3.986647 5.000868 4.942437 1.100075 6.358506 3.957879 2.475232 5.880088 4.709577 3.536651 5.339132 4.529988 6.170124 6.161170 5.999126 5.910495 1.785569 0.000000 6.969571 7.514517 3.387027 4.505780 2.164204 4.792993 2.677603 4.054580 4.058945 5.354110 5.696355 6.019712 1.103594 6.249034 2.622056 4.049752 4.988251 6.297210 5.240179 3.913519 6.252883 4.941042 7.912231 6.546260 7.044315 1.777660 1.772958 0.000000 2.434706 9.749145 4.631616 3.416604 4.925112 2.176768 4.145541 5.854418 2.717322 6.145307 3.952823 5.308205 6.420336 1.096481 5.087683 7.038321 2.624599 7.500578 8.236859 5.021791 8.450903 3.950682 10.834999 3.590844 5.947960 6.934834 7.024568 6.721703 0.000000 2.438684 8.492530 4.125338 2.701182 4.918156 2.181160 4.645808 5.019535 3.443925 4.928829 2.591490 3.865997 6.425393 1.096049 5.898296 6.324610 3.988524 6.186765 7.337702 6.202390 7.289210 5.377194 9.695366 2.007915 4.335402 7.013956 6.776290 6.919731 1.790527 0.000000 6.903863 9.022975 4.153305 4.935479 2.738404 4.679042 2.195105 5.200131 3.474867 6.551109 6.350039 7.006236 2.520515 5.997812 1.093119 5.303938 3.914529 7.658529 6.620506 2.145727 7.696432 3.429676 9.426009 7.052651 8.085399 2.539881 3.577907 2.072891 6.129773 6.820637 0.000000 7.819093 4.635268 2.808862 4.199252 2.846186 5.180489 4.162497 2.184359 5.172271 3.435340 4.931241 4.655132 2.430716 6.551704 4.867593 1.090911 6.484738 3.896325 2.140333 6.213907 3.417757 6.924224 4.924908 6.010777 5.595452 2.225425 2.134435 3.492376 7.169354 6.712563 4.583193 0.000000 3.243572 10.624867 4.988780 4.174182 4.706817 2.759372 3.480790 6.424542 2.196847 7.062422 5.153412 6.483112 6.002378 2.597285 3.914399 7.444757 1.093421 8.473809 8.785299 3.428981 9.250912 2.144930 11.574968 5.031618 7.281989 6.485122 6.802975 6.010694 1.983126 3.615527 5.007177 7.331161 0.000000 7.701730 2.566676 4.711922 4.937600 5.988778 6.328866 7.188715 3.483017 7.343923 2.185597 4.074734 2.709315 6.414256 6.965959 8.482465 3.902975 8.730574 1.094800 3.428083 9.664646 2.159553 9.775949 4.028174 4.754096 2.459350 6.882521 5.732331 7.293163 7.947796 6.471177 8.657975 4.989510 9.085938 0.000000 9.582954 2.793644 4.725202 5.938529 5.149633 7.164865 6.535782 3.462119 7.430611 3.921328 6.167595 5.361422 4.648149 8.394177 7.292431 2.162003 8.802712 3.439216 1.093836 8.650482 2.196521 9.337269 2.595473 7.233384 5.965923 4.463999 3.943235 5.594345 9.128466 8.319275 6.947972 2.442554 9.571472 4.339759 0.000000 6.991112 11.283689 5.925000 6.210044 4.671857 5.391138 3.466827 7.218114 3.955136 8.449386 7.630239 8.589384 4.911729 6.287379 2.162554 7.552900 3.433395 9.698531 8.921832 1.095466 9.916011 2.191817 11.779927 8.057831 9.629243 4.962692 5.964882 4.391078 6.028256 7.277840 2.470163 6.892639 4.326636 10.626260 9.311968 0.000000 5.488005 11.965783 6.240904 5.921583 5.403910 4.676443 3.961272 7.698690 3.462880 8.653838 7.160462 8.378849 6.249655 4.980820 3.433827 8.414681 2.161981 10.033884 9.819039 2.192061 10.564151 1.095390 12.708914 7.253024 9.299334 6.524834 7.239847 5.939789 4.405734 6.010684 4.327586 8.001479 2.468536 10.804065 10.419676 2.521659 0.000000 11.194161 2.134845 6.669623 7.645572 7.345979 8.958262 8.718784 5.258645 9.446287 5.147089 7.514101 6.446224 7.001314 10.000264 9.577337 4.247431 10.837519 4.092867 2.894686 10.910274 2.790181 11.494685 1.107433 8.473912 6.708788 6.821676 6.268050 7.958949 10.770814 9.705029 9.291656 4.724487 11.502252 4.513365 2.382287 11.610558 12.570032 0.000000 11.121402 2.133981 6.606846 7.685017 7.174126 9.030161 8.610209 5.204064 9.453159 5.131220 7.580568 6.477620 6.608667 10.166025 9.411803 4.206429 10.867223 4.086790 2.872130 10.794333 2.770068 11.466840 1.107305 8.564444 6.748055 6.587889 5.686937 7.415535 11.019106 9.985656 9.043712 4.710937 11.587383 4.535903 2.401043 11.460219 12.560655 1.810272 0.000000 11.833073 2.047897 7.633990 8.503672 8.423925 9.893750 9.839306 6.160741 10.508945 5.730289 8.140067 6.903268 8.083250 10.861223 10.773376 5.366103 11.936877 4.428430 3.967248 12.128255 3.328113 12.669448 1.099720 9.020268 6.927961 8.083147 7.203781 8.963428 11.733339 10.506895 10.512658 6.021376 12.553504 4.495997 3.689560 12.866092 13.757288 1.803840 1.804518 0.000000 0.4404736 0.1355705 0.1062248 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= 258 258 259 259 259 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79139 LenC2= 13257 LenP2D= 41996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.05D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 257 258 259 259 259 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1344.10062550738 -1344.22166411184 -0.121038604458 -1344.38723270063 -0.165568588784 -1344.37939638963 0.007836310994 -1344.40654194247 -0.027145552834 -1344.41215279886 -0.005610856394 -1344.41229085193 -0.000138053072 -1344.41233008275 -0.000039230821 -1344.41233520848 -0.000005125733 -1344.41223867972 0.000096528760 -1344.41223908596 -0.000000406234 -1344.41223893502 0.000000150940 -1344.41223941358 -0.000000478557 -1344.41223943433 -0.000000020750 -1344.41223943526 -0.000000000935 -1344.41223943545 -0.000000000185 -1344.41223943546 -0.000000000013 -1344.41223943546 -0.000000000004 -1344.41223944 18 1.340467367208e+03 -6.986305267022e+03 2.383352261992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.71420009e-01 1.32818776e+00 5.08752128e-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 39 40 17 8 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 1 1 1 1 -0.011007598 -0.024059314 -0.042505435 0.024622522 -0.026558449 0.001921267 -0.007420514 0.027726067 -0.002281480 -0.027053799 -0.001007937 0.000938933 0.004616795 0.021618598 -0.002203937 -0.004747369 -0.022316259 0.010521917 0.013293373 0.008084652 -0.001003032 -0.000297058 0.020655407 -0.001828020 -0.008534660 -0.018096813 0.001917391 0.022088759 0.013111566 -0.001215652 0.045164548 -0.030107378 0.000166545 -0.033689390 -0.028445472 0.003204503 0.013876910 0.007564032 -0.001087561 0.006738243 0.014831849 0.043446437 -0.035948997 0.017945703 -0.000824494 0.021556199 0.000169090 -0.000389728 -0.030833893 0.009039841 -0.001524829 0.011523879 -0.008148105 0.000490393 -0.022553136 0.014792225 -0.000822874 0.011919614 0.017016324 -0.001467623 -0.003333239 -0.001699950 0.000070307 -0.010129494 -0.024175580 0.002459150 0.019229739 0.005567502 -0.000934643 -0.008488468 -0.001649871 0.000002951 0.004852980 -0.002697550 0.000064724 0.014087670 0.000879876 -0.001501711 0.014076111 0.001073597 0.000749673 -0.019447653 -0.003042096 0.000740323 -0.007004528 0.006100500 -0.003047598 0.009032527 -0.002678298 -0.002896717 0.012030894 0.002244408 -0.000454985 -0.014229013 0.002253061 0.000091641 0.002343320 -0.007929367 0.000260252 0.001694392 -0.003727140 0.000293651 0.005012834 0.001936725 -0.000285548 -0.002452925 0.005844111 -0.000496204 -0.006465936 -0.001408385 0.000179257 -0.004001379 0.007496299 0.003375991 -0.004096305 0.006822093 -0.004483560 0.003974045 -0.005025562 0.000360323 0.045164548 0.013841209 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1344.46161169037 -1344.46163246646 -0.000020776090 -1344.46163225708 0.000000209379 -1344.46163259154 -0.000000334460 -1344.46163261127 -0.000000019730 -1344.46163262056 -0.000000009290 -1344.46163262091 -0.000000000354 -1344.46163262095 -0.000000000040 -1344.46163262094 0.000000000011 -1344.46163262 9 1.338614750931e+03 -6.900330346137e+03 2.341439535269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.670296 -18.798887 -9.970810 -9.956937 -9.951575 -9.927073 -9.925895 -9.925342 -9.922567 -9.922394 -9.922075 -9.921069 -9.920132 -9.914475 -9.914129 -9.910404 -9.909977 -9.909713 -9.908594 -9.908024 -9.907911 -9.906331 -9.897322 -9.148697 -6.974246 -6.961014 -6.960969 -0.974518 -0.813122 -0.791602 -0.765077 -0.752085 -0.735004 -0.713877 -0.700651 -0.682385 -0.671145 -0.658925 -0.647613 -0.634212 -0.591886 -0.580436 -0.571605 -0.556757 -0.539378 -0.512121 -0.503462 -0.479274 -0.472860 -0.459812 -0.443303 -0.430503 -0.419556 -0.418630 -0.414894 -0.402843 -0.396443 -0.393621 -0.387253 -0.379221 -0.376625 -0.366771 -0.366197 -0.363068 -0.355198 -0.351974 -0.341080 -0.340035 -0.334427 -0.327674 -0.317766 -0.310020 -0.296199 -0.292199 -0.282036 -0.278763 -0.271220 -0.251018 -0.241329 -0.238732 -0.234967 -0.220333 -0.193373 -0.180832 -0.098466 -0.068831 -0.041093 -0.039405 -0.026414 0.009947 0.018585 0.037626 0.058733 0.079936 0.083242 0.087754 0.098601 0.107363 0.107648 0.113086 0.123465 0.125615 0.133804 0.139839 0.142644 0.144872 0.151739 0.153131 0.161809 0.162745 0.168924 0.176056 0.176991 0.186006 0.192749 0.203441 0.204296 0.210274 0.213345 0.224601 0.231279 0.232283 0.237140 0.242453 0.250896 0.253253 0.263000 0.273485 0.274609 0.279089 0.282623 0.289377 0.292236 0.295132 0.299570 0.309123 0.315205 0.322254 0.329771 0.333295 0.337021 0.343482 0.345884 0.349582 0.356758 0.360447 0.365403 0.368924 0.376107 0.378183 0.381111 0.384177 0.389494 0.394849 0.396656 0.398863 0.409374 0.412620 0.414834 0.419428 0.421181 0.427975 0.432833 0.434564 0.444776 0.460069 0.466828 0.478528 0.481776 0.503220 0.506452 0.516960 0.518948 0.524051 0.530511 0.543396 0.556639 0.559521 0.575744 0.576198 0.595083 0.606258 0.612751 0.618273 0.631720 0.637133 0.643848 0.655786 0.670330 0.683182 0.686907 0.702768 0.711488 0.735395 0.739226 0.742368 0.761170 0.783669 0.804116 0.807787 0.814405 0.835338 0.857638 0.865039 0.895352 0.902699 0.929810 0.941192 0.954479 0.966372 0.975725 0.984001 0.991201 0.993718 1.003808 1.025225 1.035156 1.038307 1.044076 1.064733 1.076303 1.094807 1.097912 1.111248 1.129058 1.140354 1.145946 1.159359 1.176274 1.195686 1.224591 1.238872 1.247057 1.252655 1.271171 1.282461 1.293783 1.301751 1.372657 1.378236 1.406307 1.452047 1.474585 1.489898 1.784358 5.924915 5.928099 5.946041 8.689079 22.256904 22.423973 22.475321 22.506370 22.532188 22.560695 22.569156 22.587634 22.606899 22.623298 22.639009 22.656404 22.684823 22.707339 22.726854 22.746450 22.770918 22.772415 22.795666 22.802642 22.839970 41.553509 217.563005 137.017172 29.116448 15.956324 15.958309 15.956702 15.954670 15.953604 15.953363 15.953271 15.953401 15.952899 15.953452 15.953121 15.953951 15.953759 15.953234 15.955017 15.955276 15.953501 15.953849 15.954089 15.952653 15.955071 21.398696 20.480462 20.497524 20.497622 2.540948 1.471862 1.509832 1.645252 1.822191 1.608637 2.100801 1.617584 1.650663 1.647390 1.582924 1.804914 1.698796 1.718612 1.538254 1.526676 1.485381 1.520031 1.376889 1.580654 1.131984 1.473704 1.455330 1.217773 1.409783 1.282356 1.202283 1.241549 1.354729 1.240508 1.131827 1.292439 1.359520 1.242304 1.359025 1.327006 1.375347 1.187745 1.359476 1.341762 1.357264 1.356046 1.371063 1.173325 1.522851 1.665518 1.669309 1.827959 1.407073 1.134731 1.400076 2.013019 2.077895 1.585637 1.352901 1.494221 1.416302 1.527243 1.447274 1.978281 1.510343 1.501395 1.533856 1.818741 1.905790 1.704579 1.215760 1.171174 1.276166 1.283855 1.430193 1.225153 1.462675 1.248733 1.252924 1.214801 1.329852 1.333178 1.227561 1.230373 1.386488 1.264240 1.254299 1.422869 1.310977 1.690282 1.647959 1.510869 1.141324 1.388436 1.219128 1.513722 1.095994 1.251449 1.409425 1.206382 1.393362 1.655219 1.433815 1.536889 1.522778 1.656498 1.504660 1.616248 1.665883 1.425486 1.825187 1.596411 1.475737 1.614856 1.654092 1.721350 1.784570 1.727945 1.718484 1.485666 1.946897 1.745876 1.649423 1.651896 1.908960 2.001282 1.811108 1.616867 1.946115 1.881771 1.550037 1.951241 1.914730 1.764078 1.855571 1.817417 2.004840 1.902647 2.206296 1.980447 1.923274 2.333290 1.689473 1.735018 1.922997 2.100817 1.901346 2.195291 2.097477 1.932350 2.187282 2.046468 2.519180 2.373414 1.953171 1.889631 2.440477 1.974858 2.425289 2.914232 1.868710 2.648177 2.652379 3.052688 2.461894 2.410411 2.571464 2.369022 3.060075 2.720477 2.982839 2.440436 2.803786 2.393771 2.762207 2.317943 2.359867 2.469999 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74384 1.22403 0.97415 1.01233 1.07782 0.93740 1.80007 1.79781 1.78923 0.22829 0.22857 0.22914 0.88071 0.85061 0.74281 0.94380 0.91654 0.72491 1.13233 0.85936 0.94555 0.90098 0.99558 1.12968 1.30397 0.20339 0.31714 0.47421 1.17433 0.81371 0.74417 0.51746 0.90506 0.90959 0.78419 -0.10082 -0.12027 0.21621 1.17436 0.81373 0.75021 0.50461 0.91963 0.91011 0.76871 -0.07621 -0.23184 0.20299 1.17439 0.81374 0.74899 0.46013 0.90916 0.88927 0.76755 0.05632 -0.00189 0.16730 1.17431 0.81376 0.74706 0.41573 0.91018 0.88771 0.80479 0.03226 -0.15152 0.21753 1.17434 0.81374 0.74881 0.48627 0.91390 0.90824 0.78589 -0.09289 -0.19939 0.18498 1.17431 0.81376 0.74411 0.49645 0.90234 0.91005 0.79847 -0.09361 -0.08412 0.19879 1.17434 0.81373 0.75089 0.49430 0.91858 0.91168 0.77540 -0.11124 -0.18070 0.18531 1.17435 0.81379 0.75404 0.45115 0.92317 0.91588 0.76836 -0.16826 -0.27395 0.20055 1.17435 0.81395 0.74939 0.57394 0.93339 0.92560 0.76336 0.10440 0.13356 0.24169 1.17437 0.81393 0.75064 0.58118 0.93699 0.91939 0.75906 0.20388 0.12691 0.24303 1.17417 0.81424 0.71956 0.75807 0.94134 0.88462 0.90984 0.27362 0.17947 0.22229 1.17442 0.81400 0.72140 0.91290 0.94568 0.88763 0.76343 0.28938 0.17564 0.16315 1.17436 0.81397 0.75109 0.56080 0.92481 0.92685 0.76621 0.06153 0.16632 0.25964 1.17437 0.81391 0.75069 0.56976 0.92227 0.92758 0.76549 0.05222 0.14706 0.23177 1.17436 0.81397 0.75150 0.55756 0.91132 0.94257 0.76549 0.06316 0.16132 0.25124 1.17429 0.81395 0.74344 0.60327 0.91982 0.92496 0.79540 0.14233 0.22673 0.25261 1.17431 0.81407 0.74385 0.54807 0.92346 0.91002 0.80596 0.06998 0.13714 0.27925 1.17440 0.81410 0.75331 0.54185 0.92467 0.92314 0.75960 0.04425 0.09695 0.23519 1.17446 0.81396 0.77431 0.33096 0.76128 0.95969 0.81067 -0.04015 -0.09152 0.18512 1.17441 0.81410 0.75396 0.54234 0.93938 0.90987 0.75728 0.15418 -0.01461 0.23734 1.17435 0.81432 0.74848 0.68732 0.88380 0.79210 0.95918 0.18100 0.10998 0.18463 0.51720 0.22578 0.51556 0.24413 0.50779 0.26728 0.51102 0.21355 0.51109 0.24665 0.51349 0.21070 0.51343 0.20322 0.51927 0.23181 0.52022 0.22015 0.51830 0.23865 0.51164 0.22254 0.51576 0.24136 0.51617 0.25475 0.51598 0.25331 0.51185 0.26732 0.51172 0.26546 0.51279 0.23977 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 39 40 Cl O 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 H H H H -0.102045 -0.262192 0.156383 0.263713 0.015037 0.148177 0.276103 0.139453 0.267717 0.440911 -0.413645 -0.509370 -0.877215 -0.847630 -0.405587 -0.355100 -0.392490 -0.596799 -0.406095 -0.267450 0.321212 -0.268234 -0.535174 0.257021 0.240313 0.224936 0.275429 0.242263 0.275809 0.283352 0.248927 0.259635 0.243050 0.265823 0.242874 0.229083 0.230713 0.220833 0.222820 0.247440 0.00000 1.03670943e+00 1.57161481e+00 7.15751454e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6351 3.9946 1.8193 5.1196 -121.9879 -130.9126 -147.0662 1.6707 -4.5293 -5.5590 11.3344 2.4096 -13.7440 1.6707 -4.5293 -5.5590 150.1877 95.0485 16.8930 62.6875 126.9037 46.3546 26.2618 16.7125 18.6973 27.9875 -8163.8791 -3028.8091 -332.8100 -30.7368 -36.7433 -500.1391 -104.7059 18.9341 -66.1176 -2002.6881 -1722.5112 -578.6018 -53.5402 -38.3686 -73.5905 0 -1344.4616326 7.13E-9 2.846E-5 8.4268255,1.791467,-10.2182925,1.2421565,-3.3674375,-4.133 C01[X(C21H17Cl1O1)] 1.0367094 1.5716148 0.7157515 @ -0.000024086 -0.000041834 -0.000063368 -0.000023642 0.000044453 0.000005013 0.000048442 0.000013435 -0.000002518 0.000039203 -0.000027743 -0.000009304 -0.000019578 0.000025889 0.000023029 -0.000044388 -0.000065117 -0.000000210 -0.000018866 -0.000014201 0.000013526 -0.000010460 0.000051554 0.000024237 -0.000032433 0.000004419 -0.000003305 -0.000023309 -0.000026086 -0.000014217 -0.000060674 -0.000026600 -0.000008119 0.000050899 0.000003445 0.000002336 -0.000025171 0.000029302 0.000085044 0.000070819 0.000088086 0.000082918 0.000093569 -0.000004811 -0.000014966 -0.000051814 -0.000042511 -0.000015439 0.000018906 -0.000016948 -0.000002075 0.000012778 0.000009293 -0.000002886 0.000032198 -0.000013130 0.000000236 -0.000055634 -0.000039630 0.000019627 0.000049667 0.000008479 0.000002311 0.000006226 0.000034138 -0.000007212 -0.000009909 -0.000019072 -0.000006638 0.000029480 0.000011844 0.000002410 -0.000001651 0.000007806 -0.000004802 -0.000014198 -0.000025892 -0.000024022 0.000010157 0.000009702 0.000000287 -0.000029170 -0.000002492 -0.000034317 0.000000728 -0.000016268 -0.000014090 -0.000019457 -0.000004904 -0.000012580 -0.000010369 0.000002720 -0.000007757 0.000027318 0.000015190 -0.000016687 0.000002049 0.000008765 0.000002139 -0.000012915 0.000001105 -0.000001887 -0.000018536 0.000011166 0.000001928 0.000000722 -0.000002243 -0.000000304 0.000002509 -0.000006157 0.000002930 0.000002070 -0.000000162 -0.000002916 0.000000190 0.000001693 -0.000000863 0.000008332 0.000013318 0.000002509 303.6770999999998 AuxInfo=1/0/N:13,23,20,22,15,17,12,19,11,16,18,14,5,10,21,7,8,9,4,6,3,1,2/CRV: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:40ClOC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s8;s4;s10s11;s5;s1s6;s7;s8;s9;s10;s16;s15;s2s18s19;s17s20;s2;s11;s12;s13;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000149293 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C21H17ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.6770999999998 0 1 AuxInfo=1/0/N:13,23,20,22,15,17,12,19,11,16,18,14,5,10,21,7,8,9,4,6,3,1,2/CRV: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:40ClOC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s8;s4;s10s11;s5;s1s6;s7;s8;s9;s10;s16;s15;s2s18s19;s17s20;s2;s11;s12;s13;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8948.inp" -scrdir="/scratch/" chk=000149293-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 000149293 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 35 16 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 1 1 1 1 34.9688527 15.9949146 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000215 0.000057 0.039497 0.010238 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.465390e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1875.8143610648 272 632 272 84 84 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 40 40 40 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 0 0 303.6770999999998 AuxInfo=1/0/N:13,23,20,22,15,17,12,19,11,16,18,14,5,10,21,7,8,9,4,6,3,1,2/CRV: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:40ClOC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s8;s4;s10s11;s5;s1s6;s7;s8;s9;s10;s16;s15;s2s18s19;s17s20;s2;s11;s12;s13;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.791960 0.000000 5.014070 5.757603 0.000000 3.707175 6.518878 1.461427 0.000000 5.455355 6.697332 1.425772 2.481003 0.000000 2.872475 7.924766 2.512439 1.424132 2.889330 0.000000 4.905845 8.084490 2.480491 2.849032 1.442671 2.490235 0.000000 6.120962 4.280020 1.479504 2.514577 2.565183 3.826639 3.861301 0.000000 3.663914 8.630513 2.893974 2.474178 2.517442 1.436453 1.452982 4.363458 0.000000 6.115829 3.699063 2.528173 2.891765 3.841408 4.313953 5.005198 1.444552 5.205953 0.000000 3.763417 6.096892 2.506614 1.454649 3.783347 2.496360 4.289930 2.861663 3.802071 2.455441 0.000000 5.027667 4.857178 2.886543 2.475801 4.288081 3.763018 5.142351 2.495567 4.945065 1.448555 1.375205 0.000000 6.832631 6.593349 2.586637 3.886818 1.523971 4.398116 2.537173 3.091844 3.881907 4.466178 5.035406 5.251269 0.000000 1.942606 8.849801 3.874465 2.528103 4.382300 1.493202 3.862934 5.023317 2.538897 5.195298 2.918001 4.288121 5.890374 0.000000 5.927983 9.143731 3.803765 4.288979 2.510783 3.792524 1.440393 5.063888 2.481313 6.314384 5.727752 6.555941 2.904439 5.019988 0.000000 7.481313 3.760974 2.564338 3.828530 3.104627 5.022509 4.499921 1.426101 5.303586 2.438214 4.267197 3.763834 3.002970 6.298309 5.439218 0.000000 3.785836 10.063629 4.331526 3.806105 3.815910 2.517012 2.487301 5.799662 1.438651 6.616940 5.006601 6.246594 5.017486 2.954124 2.821728 6.700566 0.000000 7.427988 2.380714 3.834386 4.305622 5.036742 5.724907 6.301942 2.490701 6.599920 1.418276 3.733972 2.479986 5.382051 6.552239 7.543426 2.808688 8.018218 0.000000 8.583891 2.501453 3.857213 4.979269 4.499004 6.269162 5.903845 2.485123 6.669917 2.828802 5.109176 4.271353 4.252049 7.448547 6.822895 1.406292 8.078565 2.440859 0.000000 5.991641 10.464790 4.954760 5.141437 3.792246 4.295685 2.476015 6.307640 2.859772 7.480719 6.553485 7.546828 4.294683 5.219821 1.393837 6.773606 2.444374 8.769471 8.167848 0.000000 8.562093 1.401843 4.360003 5.177886 5.309531 6.572621 6.687115 2.881055 7.235623 2.455722 4.899189 3.771500 5.301184 7.566741 7.769626 2.445938 8.669207 1.406245 1.421993 9.078821 0.000000 5.031265 10.885047 5.169881 4.945026 4.308652 3.791506 2.866011 6.621496 2.471536 7.612154 6.246526 7.412179 5.188321 4.347537 2.444764 7.325432 1.393512 8.980677 8.730445 1.429530 9.483405 0.000000 11.014472 1.465388 6.640108 7.585946 7.374006 8.955045 8.789336 5.181123 9.502852 4.908611 7.346110 6.182225 7.013751 9.987143 9.696640 4.300540 10.924859 3.720725 2.895526 11.053030 2.453973 11.620463 0.000000 3.093920 6.976401 3.489623 2.201313 4.647443 2.715093 4.907603 3.954744 4.130791 3.441591 1.093190 2.131316 5.974964 2.548208 6.316254 5.358989 5.115292 4.604247 6.167578 6.965831 5.857149 6.446221 8.284201 0.000000 5.438837 4.932479 3.979504 3.470758 5.372964 4.645452 6.201246 3.480260 5.912420 2.195381 2.150389 1.096034 6.296184 4.919569 7.620103 4.628961 7.151315 2.693798 4.889664 8.576444 4.095555 8.368579 6.354015 2.461656 0.000000 7.647054 6.754595 3.235657 4.566025 2.211021 5.031823 3.044242 3.575972 4.421672 5.009997 5.741823 5.917130 1.108362 6.511298 3.138886 3.124627 5.465356 5.805120 4.285781 4.479703 5.518258 5.497787 6.990681 6.709496 6.971236 0.000000 7.195019 5.756472 2.721913 4.103279 2.180390 4.895252 3.432647 2.735599 4.642883 3.986647 5.000868 4.942437 1.100076 6.358506 3.957878 2.475232 5.880088 4.709576 3.536651 5.339132 4.529988 6.170124 6.161170 5.999126 5.910494 1.785569 0.000000 6.969571 7.514516 3.387027 4.505780 2.164204 4.792994 2.677603 4.054580 4.058945 5.354110 5.696356 6.019712 1.103593 6.249034 2.622056 4.049752 4.988252 6.297210 5.240179 3.913520 6.252883 4.941043 7.912230 6.546260 7.044315 1.777661 1.772958 0.000000 2.434707 9.749145 4.631616 3.416605 4.925112 2.176769 4.145541 5.854418 2.717322 6.145307 3.952823 5.308205 6.420336 1.096481 5.087683 7.038321 2.624599 7.500578 8.236859 5.021792 8.450904 3.950682 10.834999 3.590844 5.947960 6.934835 7.024568 6.721704 0.000000 2.438684 8.492530 4.125338 2.701183 4.918156 2.181160 4.645808 5.019535 3.443926 4.928829 2.591490 3.865998 6.425394 1.096050 5.898297 6.324610 3.988524 6.186766 7.337703 6.202390 7.289210 5.377194 9.695366 2.007916 4.335402 7.013957 6.776290 6.919731 1.790527 0.000000 6.903864 9.022974 4.153305 4.935479 2.738404 4.679042 2.195105 5.200132 3.474867 6.551109 6.350039 7.006236 2.520514 5.997812 1.093119 5.303937 3.914530 7.658529 6.620506 2.145727 7.696432 3.429676 9.426009 7.052651 8.085399 2.539881 3.577907 2.072891 6.129773 6.820637 0.000000 7.819093 4.635268 2.808862 4.199252 2.846186 5.180490 4.162497 2.184360 5.172271 3.435341 4.931242 4.655132 2.430716 6.551704 4.867592 1.090912 6.484738 3.896326 2.140333 6.213907 3.417758 6.924224 4.924909 6.010778 5.595453 2.225424 2.134434 3.492375 7.169354 6.712564 4.583193 0.000000 3.243573 10.624867 4.988780 4.174182 4.706816 2.759373 3.480790 6.424543 2.196847 7.062422 5.153412 6.483113 6.002378 2.597285 3.914399 7.444757 1.093420 8.473809 8.785300 3.428981 9.250912 2.144930 11.574968 5.031619 7.281989 6.485122 6.802975 6.010694 1.983126 3.615528 5.007178 7.331161 0.000000 7.701729 2.566676 4.711922 4.937600 5.988779 6.328866 7.188715 3.483017 7.343924 2.185597 4.074734 2.709315 6.414257 6.965960 8.482465 3.902976 8.730575 1.094800 3.428083 9.664647 2.159552 9.775949 4.028174 4.754096 2.459350 6.882521 5.732331 7.293163 7.947796 6.471177 8.657975 4.989511 9.085938 0.000000 9.582954 2.793644 4.725202 5.938529 5.149633 7.164865 6.535782 3.462119 7.430611 3.921328 6.167595 5.361422 4.648149 8.394178 7.292430 2.162003 8.802712 3.439216 1.093836 8.650482 2.196522 9.337270 2.595473 7.233384 5.965923 4.463999 3.943235 5.594345 9.128466 8.319276 6.947972 2.442554 9.571472 4.339760 0.000000 6.991113 11.283689 5.925000 6.210044 4.671857 5.391139 3.466828 7.218114 3.955136 8.449386 7.630239 8.589384 4.911729 6.287379 2.162555 7.552900 3.433395 9.698531 8.921832 1.095466 9.916012 2.191817 11.779927 8.057832 9.629243 4.962693 5.964882 4.391078 6.028256 7.277841 2.470164 6.892639 4.326636 10.626260 9.311968 0.000000 5.488006 11.965783 6.240905 5.921584 5.403910 4.676443 3.961272 7.698690 3.462880 8.653838 7.160462 8.378849 6.249654 4.980820 3.433827 8.414681 2.161981 10.033884 9.819039 2.192060 10.564152 1.095389 12.708913 7.253025 9.299334 6.524834 7.239846 5.939789 4.405734 6.010685 4.327586 8.001478 2.468536 10.804065 10.419676 2.521658 0.000000 11.194161 2.134846 6.669623 7.645572 7.345980 8.958262 8.718784 5.258645 9.446287 5.147090 7.514102 6.446224 7.001315 10.000264 9.577337 4.247431 10.837519 4.092867 2.894686 10.910274 2.790182 11.494686 1.107433 8.473913 6.708789 6.821675 6.268050 7.958949 10.770815 9.705030 9.291656 4.724488 11.502252 4.513366 2.382287 11.610559 12.570032 0.000000 11.121403 2.133981 6.606846 7.685017 7.174127 9.030162 8.610209 5.204064 9.453159 5.131221 7.580568 6.477620 6.608668 10.166026 9.411802 4.206429 10.867223 4.086790 2.872130 10.794333 2.770069 11.466840 1.107305 8.564444 6.748056 6.587888 5.686937 7.415535 11.019107 9.985657 9.043712 4.710937 11.587383 4.535903 2.401043 11.460219 12.560655 1.810272 0.000000 11.833073 2.047897 7.633990 8.503672 8.423926 9.893750 9.839306 6.160741 10.508945 5.730290 8.140067 6.903268 8.083251 10.861223 10.773376 5.366103 11.936878 4.428430 3.967248 12.128256 3.328113 12.669448 1.099720 9.020268 6.927962 8.083147 7.203781 8.963428 11.733340 10.506896 10.512658 6.021377 12.553504 4.495997 3.689560 12.866092 13.757288 1.803840 1.804519 0.000000 C21H17ClO 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 0 0 303.6770999999998 AuxInfo=1/0/N:13,23,20,22,15,17,12,19,11,16,18,14,5,10,21,7,8,9,4,6,3,1,2/CRV: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:40ClOC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s8;s4;s10s11;s5;s1s6;s7;s8;s9;s10;s16;s15;s2s18s19;s17s20;s2;s11;s12;s13;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4404736 0.1355705 0.1062247 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79139 LenC2= 13257 LenP2D= 41996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.05D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 257 257 259 259 259 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1344.18290046458 -1344.28342391292 -0.100523448340 -1344.43314041314 -0.149716500217 -1344.42825738578 0.004883027358 -1344.45314695114 -0.024889565358 -1344.46127062007 -0.008123668936 -1344.46143351268 -0.000162892602 -1344.46146889219 -0.000035379513 -1344.46147543413 -0.000006541937 -1344.46166983672 -0.000194402590 -1344.46166995005 -0.000000113335 -1344.46167008707 -0.000000137020 -1344.46167047195 -0.000000384881 -1344.46167050756 -0.000000035604 -1344.46167050833 -0.000000000772 -1344.46167050838 -0.000000000055 -1344.46167050842 -0.000000000032 -1344.46167050842 -0.000000000001 -1344.46167051 18 1.338614545416e+03 -6.900330155837e+03 2.341439578848e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447783. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 1.78D+03 2.78D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 2.97D+02 2.23D+00. 120 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 2.08D+00 1.00D-01. 120 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 1.10D-03 3.32D-03. 88 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 1.78D-07 2.49D-05. 17 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 2.20D-11 4.26D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 8.69D-15 7.77D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 588 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 469.940 23.941 278.977 6.572 -1.022 116.847 961.738 63.560 626.706 29.426 -5.278 201.489 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4475.900S 2017-07-30T21:33:23.000+02:00 -100.67029 -18.79889 -9.97081 -9.95694 -9.95157 -9.92707 -9.92590 -9.92534 -9.92257 -9.92239 -9.92207 -9.92107 -9.92013 -9.91447 -9.91413 -9.91040 -9.90998 -9.90972 -9.90859 -9.90803 -9.90791 -9.90633 -9.89732 -9.14869 -6.97424 -6.96101 -6.96096 -0.97452 -0.81312 -0.79161 -0.76508 -0.75208 -0.73501 -0.71388 -0.70065 -0.68238 -0.67114 -0.65892 -0.64761 -0.63421 -0.59188 -0.58044 -0.57161 -0.55676 -0.53938 -0.51212 -0.50346 -0.47928 -0.47286 -0.45981 -0.44330 -0.43050 -0.41956 -0.41863 -0.41489 -0.40284 -0.39644 -0.39362 -0.38725 -0.37922 -0.37662 -0.36677 -0.36619 -0.36307 -0.35520 -0.35197 -0.34108 -0.34003 -0.33443 -0.32767 -0.31777 -0.31002 -0.29620 -0.29220 -0.28204 -0.27876 -0.27122 -0.25101 -0.24133 -0.23873 -0.23497 -0.22033 -0.19337 -0.18083 -0.09846 -0.06883 -0.04109 -0.03940 -0.02641 0.00995 0.01859 0.03763 0.05873 0.07994 0.08324 0.08775 0.09860 0.10736 0.10765 0.11308 0.12346 0.12562 0.13380 0.13984 0.14264 0.14487 0.15174 0.15314 0.16181 0.16275 0.16894 0.17606 0.17699 0.18601 0.19275 0.20344 0.20431 0.21028 0.21335 0.22460 0.23127 0.23227 0.23712 0.24245 0.25091 0.25326 0.26299 0.27349 0.27463 0.27911 0.28263 0.28938 0.29225 0.29513 0.29958 0.30913 0.31522 0.32224 0.32978 0.33331 0.33704 0.34347 0.34590 0.34958 0.35675 0.36046 0.36540 0.36892 0.37611 0.37817 0.38111 0.38418 0.38948 0.39485 0.39667 0.39883 0.40936 0.41262 0.41484 0.41939 0.42119 0.42797 0.43283 0.43456 0.44477 0.46006 0.46683 0.47853 0.48177 0.50323 0.50644 0.51697 0.51896 0.52405 0.53051 0.54339 0.55663 0.55951 0.57573 0.57618 0.59507 0.60625 0.61275 0.61827 0.63172 0.63712 0.64384 0.65578 0.67030 0.68319 0.68687 0.70277 0.71149 0.73539 0.73921 0.74235 0.76117 0.78366 0.80412 0.80775 0.81436 0.83535 0.85764 0.86504 0.89534 0.90270 0.92982 0.94120 0.95448 0.96636 0.97573 0.98402 0.99120 0.99372 1.00383 1.02522 1.03516 1.03831 1.04409 1.06473 1.07631 1.09484 1.09791 1.11125 1.12907 1.14036 1.14595 1.15938 1.17627 1.19571 1.22460 1.23890 1.24707 1.25266 1.27118 1.28246 1.29377 1.30175 1.37266 1.37825 1.40631 1.45204 1.47459 1.48991 1.78436 5.92492 5.92808 5.94606 8.68908 22.25690 22.42397 22.47532 22.50636 22.53219 22.56069 22.56915 22.58763 22.60690 22.62330 22.63901 22.65641 22.68482 22.70734 22.72685 22.74645 22.77091 22.77241 22.79567 22.80264 22.83997 41.55351 217.56301 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 39 40 Cl O 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 H H H H -0.102052 -0.262203 0.156331 0.263671 0.015036 0.148185 0.276231 0.139512 0.267884 0.440810 -0.413591 -0.509421 -0.877181 -0.847750 -0.405674 -0.355071 -0.392649 -0.596749 -0.405997 -0.267465 0.321215 -0.268260 -0.535139 0.257012 0.240331 0.224944 0.275416 0.242264 0.275821 0.283398 0.248960 0.259617 0.243086 0.265814 0.242806 0.229085 0.230717 0.220809 0.222805 0.247445 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 Cl O C C C C C C C C C C C C C C C C C C C C C -0.102052 -0.262203 0.156331 0.263671 0.015036 0.148185 0.276231 0.139512 0.267884 0.440810 -0.156579 -0.269090 -0.134557 -0.288531 -0.156714 -0.095454 -0.149564 -0.330934 -0.163191 -0.038380 0.321215 -0.037544 0.155920 0.00000 1.20315415e+00 -1.48250006e+00 -6.41866201e-01 4.69939731e+02 2.39410676e+01 2.78977142e+02 6.57209272e+00 -1.02157054e+00 1.16846911e+02 -7.4100 -4.0039 -0.0012 0.0008 0.0017 7.7790 34.5389 42.1491 47.0244 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.5319 42.1443 47.0046 81.5372 81.8457 100.5823 137.1396 158.4840 180.5834 192.0550 223.2805 243.8870 259.1088 266.9325 278.3885 320.9608 338.6620 379.7190 382.3713 392.5402 406.2268 422.0398 457.9867 468.6352 492.9055 518.2904 528.8152 540.6843 549.4583 560.5264 587.8856 593.7880 624.8442 632.7708 661.6644 699.5864 707.2052 750.2322 763.7926 767.0063 776.8097 798.3981 815.9798 826.1851 841.7035 875.7188 895.6316 909.2936 913.4591 951.9571 955.7093 970.3953 975.8862 987.1416 999.7662 1013.7908 1035.9359 1037.3014 1071.3973 1089.2463 1110.9637 1121.2954 1129.2826 1145.7226 1162.8871 1183.2578 1185.5317 1189.7692 1235.4710 1246.4092 1258.0704 1273.8528 1295.3004 1308.1090 1350.2052 1363.4316 1379.8334 1396.0209 1400.6600 1402.4584 1427.9447 1434.5649 1435.2733 1462.0424 1467.0817 1471.3974 1474.0739 1480.1909 1495.7523 1501.6755 1515.7319 1546.0378 1560.9090 1565.5380 1614.4641 1621.2762 1631.6771 2961.2125 2970.5540 3049.8943 3055.1688 3093.7312 3103.1327 3126.7549 3130.3052 3131.8887 3145.6242 3153.0189 3154.6195 3160.4516 3163.6400 3167.7835 3172.1653 3190.9998 7.0603 6.4676 5.3132 4.4200 3.9478 4.3595 4.8221 3.1711 4.5339 3.9534 1.5091 3.3943 3.3109 2.9129 1.6972 4.2419 3.7511 3.0770 4.1463 2.5134 3.7339 4.9597 3.0126 5.7399 4.6237 3.7521 5.0772 4.6960 4.2552 4.2108 4.5774 4.3602 3.7447 5.5200 3.7974 3.3602 5.3104 4.6762 1.4930 3.8890 2.9316 1.6895 1.7919 2.0500 3.3681 2.1253 1.7002 4.5507 2.5331 1.3459 1.3716 2.4299 1.3705 1.3422 3.5195 3.3517 1.5794 2.5237 1.9392 4.2323 1.2587 2.4118 1.1979 1.4482 1.5982 1.2166 1.3396 1.3973 1.1604 1.5535 2.4626 1.7676 2.1911 2.6142 4.4785 3.0824 4.0390 1.3557 3.1654 3.5797 3.1361 1.3679 3.6061 2.2891 1.0508 1.4533 1.1200 1.3271 2.5990 1.1279 1.5915 5.5648 6.3846 7.5563 6.1639 6.3074 6.6337 1.0329 1.0441 1.1040 1.0913 1.0585 1.0970 1.0994 1.0854 1.0881 1.0894 1.0920 1.0888 1.1019 1.0967 1.1003 1.0991 1.0930 0.0050 0.0068 0.0069 0.0173 0.0156 0.0260 0.0534 0.0469 0.0871 0.0859 0.0443 0.1190 0.1310 0.1223 0.0775 0.2575 0.2535 0.2614 0.3572 0.2282 0.3630 0.5205 0.3723 0.7427 0.6619 0.5938 0.8365 0.8088 0.7569 0.7795 0.9321 0.9058 0.8614 1.3022 0.9795 0.9689 1.5648 1.5507 0.5132 1.3480 1.0423 0.6345 0.7029 0.8244 1.4059 0.9603 0.8035 2.2169 1.2453 0.7186 0.7381 1.3481 0.7690 0.7706 2.0727 2.0296 0.9987 1.5999 1.3115 2.9586 0.9153 1.7866 0.9000 1.1200 1.2734 1.0036 1.1093 1.1654 1.0436 1.4219 2.2964 1.6900 2.1659 2.6355 4.8104 3.3760 4.5308 1.5566 3.6589 4.1484 3.7676 1.6586 4.3768 2.8829 1.3325 1.8538 1.4338 1.7131 3.4260 1.4986 2.1543 7.8369 9.1652 10.9116 9.4659 9.7682 10.4057 5.3366 5.4283 6.0507 6.0018 5.9691 6.2239 6.3329 6.2661 6.2882 6.3511 6.3960 6.3838 6.4844 6.4669 6.5055 6.5161 6.5571 0.6597 0.6846 0.2278 2.3858 1.6090 3.3137 3.9836 1.7287 6.1931 0.5697 0.6756 2.4981 1.0748 0.8820 0.4370 2.5094 0.9458 2.0678 1.4007 2.8325 0.7735 7.2054 1.6557 1.3668 14.7135 44.6357 6.8751 56.1065 8.3460 23.0913 9.4516 7.2705 0.9154 0.0245 12.8230 12.6204 3.5066 31.8795 88.9022 1.9574 5.2018 12.0232 17.7551 19.5748 5.0401 1.5111 48.8725 4.2018 10.4481 2.0399 0.6430 1.5678 2.5739 0.0726 33.1173 53.4126 1.9539 8.1409 0.1959 13.8388 0.4453 22.5756 0.9507 2.8738 107.8894 6.0213 24.7137 37.9053 57.7456 3.2579 108.0396 111.5280 22.2793 40.7025 7.2937 2.6746 1.0757 10.4078 0.9723 1.4796 3.8494 16.7367 3.9231 54.9508 13.3953 23.5170 24.0327 10.1295 49.1126 31.6225 24.6688 29.6338 4.6459 26.8061 3.0725 115.4689 64.4955 85.2231 28.9058 47.0734 20.0528 22.1131 9.3208 30.1917 1.7890 5.3849 10.7137 5.5849 10.3128 5.8878 30.8432 6.6157 37.8044 8.9448 17 8 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 1 1 1 1 0.25 0.09 0.12 -0.03 0.05 0.13 -0.03 -0.02 -0.11 -0.04 -0.03 -0.10 -0.01 -0.03 -0.09 -0.05 -0.04 -0.04 -0.02 -0.04 -0.05 -0.03 0.00 -0.10 -0.04 -0.04 0.00 -0.05 0.01 -0.11 -0.05 -0.02 -0.16 -0.06 0.00 -0.16 0.01 -0.02 -0.10 -0.07 -0.03 0.03 0.00 -0.04 -0.03 0.00 0.01 -0.05 -0.05 -0.05 0.07 -0.05 0.03 -0.04 0.00 0.03 0.02 -0.01 -0.05 0.04 -0.03 0.04 0.03 -0.04 -0.05 0.09 -0.01 0.05 0.28 -0.06 -0.03 -0.18 -0.07 0.01 -0.19 0.03 -0.01 -0.11 0.00 -0.01 -0.09 0.02 -0.05 -0.11 -0.19 -0.02 0.19 -0.12 -0.08 -0.12 0.02 -0.04 -0.08 0.02 0.00 -0.05 -0.08 -0.05 0.11 -0.07 0.04 -0.04 0.02 0.03 0.07 0.00 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