Gaussian 09 GINC-KIMIK2035 CBGUSER 000103014 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.15809999999988 0 1 AuxInfo=1/0/N:15,17,14,13,10,18,16,6,11,9,12,5,8,19,7,3,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OOOO1C3C3C3C3C3C3CC3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s1s5;;s5s9;s3s7;s9;s8;s9s13;s6;s2s12;s11;s12;s2s4s18;s10;s11;s13;s14;s15;s15;s15;s16;s16;s17;s17;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-522.inp" -scrdir="/scratch/" chk=000103014.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 000103014 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 5 5 5 6 6 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 17 18 18 7 8 16 19 11 33 19 6 8 10 7 15 11 13 10 12 14 20 17 21 16 18 14 22 23 24 25 26 27 28 29 30 31 19 32 1.3587 1.3628 1.4313 1.3619 1.4396 0.9728 1.2188 1.4198 1.3911 1.4059 1.3758 1.4757 1.4704 1.3937 1.4016 1.456 1.3972 1.0854 1.5399 1.0954 1.4763 1.326 1.398 1.0835 1.0881 1.0949 1.0948 1.0947 1.0944 1.0937 1.096 1.0946 1.0952 1.4644 1.077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 16 11 6 6 8 5 5 7 1 1 6 1 1 5 10 10 12 5 5 9 3 3 3 7 7 17 9 9 16 8 8 14 9 9 13 6 6 6 24 24 25 2 2 2 12 12 27 11 11 11 29 29 30 12 12 19 2 2 4 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 8 19 33 8 10 10 7 15 15 6 11 11 5 13 13 12 14 14 9 20 20 7 17 21 17 21 21 16 18 18 14 22 22 13 23 23 24 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 19 32 32 4 18 18 106.8733 109.2315 107.7074 105.7795 135.6936 118.5269 106.3723 126.9203 126.7074 110.7439 115.9628 133.2933 110.231 125.6562 124.1128 119.3849 121.0501 119.565 118.6729 119.3401 121.9848 110.8601 107.4694 106.2023 113.5355 109.7964 108.6813 123.194 125.8313 110.9747 116.3932 121.9112 121.6953 121.2441 121.3731 117.3778 111.3598 110.3018 111.3678 108.1872 107.3283 108.1575 103.9879 108.8318 107.9162 112.568 113.2831 109.9124 110.9152 111.189 110.3571 108.33 106.9953 108.9281 106.793 129.4239 123.7802 125.9103 109.0129 125.0768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 19 19 19 16 16 33 33 33 8 8 10 10 6 6 10 10 6 6 8 8 5 5 15 15 5 5 5 7 7 7 1 1 1 6 6 6 1 1 5 5 12 12 14 14 10 10 14 14 10 10 12 12 3 3 3 7 7 7 21 21 21 9 9 9 18 18 18 9 9 16 16 8 8 22 22 12 12 32 32 1 1 1 1 2 2 2 2 2 3 3 3 5 5 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 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 18 18 18 18 7 7 8 8 16 16 16 19 19 11 11 11 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 15 15 15 15 15 15 11 11 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 14 14 14 14 19 19 19 19 6 11 5 13 12 27 28 4 18 7 17 21 7 15 7 15 1 13 1 13 9 20 9 20 1 11 1 11 24 25 26 24 25 26 3 17 21 3 17 21 14 22 14 22 5 20 5 20 16 18 16 18 13 23 13 23 29 30 31 29 30 31 29 30 31 2 27 28 2 27 28 19 32 19 32 9 23 9 23 2 4 2 4 0.0153 -179.9715 0.0048 179.9638 0.0167 -120.1709 120.5906 179.9576 -0.0139 -63.9658 60.6392 176.8149 0.0302 179.9449 179.991 -0.0943 -0.022 -179.9817 -179.9908 0.0494 179.9896 0.5118 -0.0533 -179.5311 -0.0287 179.955 -179.9436 0.0401 148.362 -91.504 28.5978 -31.7401 88.3939 -151.5043 32.9055 -88.184 149.9397 -147.0777 91.8329 -30.0434 -179.968 0.2157 -0.0145 -179.8307 -179.975 -0.5117 0.0259 179.4891 -30.0126 150.0103 149.9866 -29.9905 0.0094 179.1677 -179.9898 -0.8314 -62.3501 177.0372 56.0455 60.6234 -59.9893 179.0189 -176.882 62.5053 -58.4864 -179.9942 -62.3635 63.1128 -0.014 117.6166 -116.9071 179.9855 -0.6226 0.006 179.3979 -0.0154 -179.2062 179.8012 0.6105 0.0048 -179.967 -179.43 0.5982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8703 LenP2D= 28533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.08D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00173 0.00245 0.00309 0.00764 0.01332 0.01604 0.01670 0.01794 0.01845 0.01899 0.02004 0.02040 0.02082 0.02105 0.02128 0.02148 0.02171 0.02282 0.02342 0.03103 0.04696 0.04858 0.05404 0.05494 0.05630 0.06247 0.07317 0.07412 0.07649 0.08508 0.11342 0.11434 0.15836 0.15957 0.15997 0.16000 0.16002 0.16007 0.16025 0.16046 0.16117 0.16227 0.16587 0.18434 0.19603 0.20760 0.22502 0.23547 0.23805 0.24447 0.24575 0.24774 0.24923 0.25112 0.25195 0.25658 0.26226 0.28635 0.32667 0.33761 0.34199 0.34229 0.34236 0.34260 0.34282 0.34308 0.34310 0.34334 0.34566 0.35050 0.35305 0.35350 0.35561 0.35984 0.36476 0.37545 0.38462 0.39910 0.40228 0.41011 0.41811 0.41938 0.44150 0.45510 0.45918 0.46690 0.49233 0.50887 0.52487 0.53569 0.60499 0.95375 RFO step: Lambda=-6.77212624D-08. 1 2 3 0.00215224 0.00000210 0.00000000 0.00000123 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.71917 2.64805 2.78596 2.72996 2.80709 1.87562 2.34769 2.76133 2.69177 2.66824 2.61444 2.84359 2.83561 2.65097 2.68721 2.77667 2.71236 2.07011 2.91370 2.08372 2.88249 2.59046 2.65798 2.06565 2.06779 2.08333 2.09034 2.09080 2.08987 2.08993 2.08722 2.08841 2.08444 2.79477 2.05808 1.84647 1.88750 1.88500 1.86469 2.34393 2.07456 1.85746 2.19595 2.22974 1.93769 1.99776 2.34732 1.91845 2.20668 2.15806 2.09561 2.08844 2.09914 2.08158 2.09610 2.10551 1.93246 1.93800 1.79968 1.97576 1.88928 1.91991 2.14108 2.26320 1.87890 2.03485 2.12290 2.12544 2.12888 2.08076 2.07354 1.95295 1.93611 1.94217 1.87533 1.88079 1.87298 1.85170 1.88710 1.88704 1.96389 1.96324 1.90714 1.93655 1.93666 1.90778 1.88289 1.90161 1.89757 1.93672 2.24046 2.10600 2.12453 1.86996 2.28870 0.00033 -3.11504 -0.00407 3.13830 -0.00100 -2.11154 2.10875 -3.14146 0.00042 -1.09363 1.11672 -3.11100 -0.00573 3.12792 3.13935 -0.01018 0.00614 -3.13620 -3.13831 0.00254 3.13738 -0.00296 -0.00040 -3.14074 0.00338 3.11150 -3.13007 -0.02195 -3.11268 -1.01861 1.06530 0.01929 2.11335 -2.08592 1.24680 -0.94245 -3.07563 -1.86047 2.23347 0.10029 3.13760 -0.00232 -0.00312 3.14014 3.13991 -0.00295 -0.00092 3.13942 0.00353 -3.13682 -3.13883 0.00399 0.00026 -3.14091 -3.14056 0.00145 -1.18005 3.01009 0.91749 1.00622 -1.08683 3.10375 3.12222 1.02917 -1.06343 -3.13934 -1.07911 1.08405 0.00125 2.06148 -2.05854 3.13947 -0.00053 -0.00103 -3.14103 0.00168 -3.14033 -3.14159 -0.00041 0.00041 -3.14087 3.14055 -0.00072 -0.00003 0.00008 0.00008 -0.00004 -0.00004 -0.00001 0.00001 0.00000 -0.00006 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00029 0.00024 -0.00030 -0.00012 -0.00002 0.00011 0.00000 -0.00007 -0.00001 -0.00002 0.00001 0.00013 -0.00005 0.00003 -0.00008 0.00005 -0.00001 -0.00005 -0.00001 0.00013 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 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0.00276 0.00293 0.00002 0.00043 -0.00006 0.00034 -0.00006 -0.00006 0.00003 -0.00005 -0.00006 0.00003 -0.00011 -0.00012 -0.00002 -0.00022 -0.00044 -0.00018 -0.00036 -0.00058 -0.00032 0.00010 0.00025 0.00025 0.00040 0.00024 -0.00017 0.00021 -0.00020 -0.00005 0.00011 -0.00018 -0.00002 -0.00009 0.00002 0.00008 -0.00008 -0.00009 0.00000 -0.00002 0.00003 -0.00005 0.00003 -0.00002 -0.00003 -0.00004 0.00002 -0.00002 0.00002 -0.00005 0.00001 0.00009 0.00001 -0.00006 -0.00004 0.00002 -0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00006 0.00002 0.00010 0.00002 0.00020 0.00004 0.00000 -0.00004 -0.00001 -0.00003 0.00003 -0.00004 0.00011 -0.00006 -0.00009 0.00003 0.00006 -0.00002 0.00007 -0.00005 -0.00002 -0.00003 0.00005 0.00004 0.00004 0.00018 -0.00007 -0.00001 -0.00016 0.00000 -0.00010 0.00010 -0.00003 0.00001 0.00001 -0.00004 0.00005 0.00000 0.00005 -0.00007 0.00003 0.00000 -0.00003 0.00001 -0.00007 -0.00009 -0.00003 0.00005 0.00010 0.00003 -0.00006 0.00011 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0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00007 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00011 0.00008 0.00001 -0.00009 -0.00005 -0.00007 0.00012 0.00008 -0.00002 -0.00003 -0.00011 -0.00005 0.00016 0.00002 0.00003 -0.00005 0.00001 0.00001 -0.00001 0.00013 0.00009 0.00014 -0.00027 -0.00002 -0.00004 -0.00010 0.00007 0.00002 -0.00007 0.00002 0.00005 -0.00003 -0.00001 0.00005 0.00003 -0.00011 0.00010 0.00000 -0.00002 0.00000 -0.00012 -0.00023 -0.00006 0.00001 0.00016 0.00021 -0.00002 0.00004 0.00006 0.00001 -0.00002 -0.00006 -0.00004 0.00000 0.00003 0.00009 0.00014 -0.00023 0.00031 -0.00089 -0.00024 -0.00042 0.00040 0.00057 0.00049 -0.00031 -0.00026 -0.00037 -0.00055 -0.00048 0.00010 -0.00036 0.00016 -0.00030 0.00010 0.00027 0.00004 0.00021 -0.00008 -0.00019 -0.00001 -0.00012 -0.00026 0.00129 0.00021 0.00176 0.00149 0.00143 0.00142 0.00093 0.00087 0.00087 -0.00243 -0.00244 -0.00221 -0.00401 -0.00403 -0.00379 0.00002 -0.00008 -0.00018 -0.00028 -0.00007 0.00004 -0.00021 -0.00010 0.00271 0.00280 0.00286 0.00295 0.00025 0.00046 0.00010 0.00032 0.00015 0.00013 0.00014 0.00019 0.00016 0.00018 -0.00005 -0.00007 -0.00006 -0.00032 -0.00067 -0.00025 -0.00039 -0.00074 -0.00033 0.00016 0.00036 0.00024 0.00043 -0.00005 -0.00027 0.00005 -0.00017 0.00001 0.00006 -0.00017 -0.00011 2.71898 2.64835 2.78628 2.72958 2.80688 1.87560 2.34778 2.76136 2.69165 2.66825 2.61439 2.84357 2.83570 2.65094 2.68722 2.77661 2.71236 2.07010 2.91374 2.08372 2.88256 2.59043 2.65799 2.06563 2.06780 2.08334 2.09033 2.09080 2.08985 2.08986 2.08722 2.08841 2.08446 2.79474 2.05809 1.84646 1.88749 1.88512 1.86477 2.34394 2.07447 1.85741 2.19588 2.22986 1.93778 1.99774 2.34729 1.91834 2.20663 2.15822 2.09563 2.08847 2.09908 2.08158 2.09611 2.10549 1.93259 1.93809 1.79982 1.97550 1.88926 1.91987 2.14099 2.26327 1.87892 2.03478 2.12292 2.12549 2.12885 2.08075 2.07359 1.95297 1.93600 1.94226 1.87533 1.88077 1.87298 1.85158 1.88688 1.88697 1.96390 1.96340 1.90735 1.93652 1.93670 1.90784 1.88290 1.90158 1.89750 1.93669 2.24046 2.10604 2.12462 1.87009 2.28847 0.00064 -3.11593 -0.00431 3.13788 -0.00060 -2.11097 2.10923 3.14142 0.00016 -1.09400 1.11617 -3.11147 -0.00563 3.12756 3.13951 -0.01048 0.00623 -3.13594 -3.13826 0.00275 3.13730 -0.00315 -0.00041 -3.14086 0.00312 3.11278 -3.12986 -0.02020 -3.11119 -1.01718 1.06672 0.02022 2.11423 -2.08505 1.24437 -0.94489 -3.07783 -1.86448 2.22945 0.09650 3.13762 -0.00240 -0.00330 3.13986 3.13984 -0.00290 -0.00112 3.13932 0.00625 -3.13402 -3.13598 0.00694 0.00051 -3.14045 -3.14045 0.00177 -1.17990 3.01021 0.91763 1.00640 -1.08667 3.10393 3.12217 1.02910 -1.06349 -3.13966 -1.07978 1.08379 0.00086 2.06074 -2.05887 3.13963 -0.00018 -0.00079 -3.14060 0.00163 -3.14059 -3.14154 -0.00058 0.00042 -3.14080 3.14039 -0.00083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000014 0.008870 0.002152 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.649534e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 5 5 5 6 6 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 17 18 18 7 8 16 19 11 33 19 6 8 10 7 15 11 13 10 12 14 20 17 21 16 18 14 22 23 24 25 26 27 28 29 30 31 19 32 1.4389 1.4013 1.4743 1.4446 1.4854 0.9925 1.2423 1.4612 1.4244 1.412 1.3835 1.5048 1.5005 1.4028 1.422 1.4694 1.4353 1.0955 1.5419 1.1027 1.5253 1.3708 1.4065 1.0931 1.0942 1.1024 1.1062 1.1064 1.1059 1.1059 1.1045 1.1051 1.103 1.4789 1.0891 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 16 11 6 6 8 5 5 7 1 1 6 1 1 5 10 10 12 5 5 9 3 3 3 7 7 17 9 9 16 8 8 14 9 9 13 6 6 6 24 24 25 2 2 2 12 12 27 11 11 11 29 29 30 12 12 19 2 2 4 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 8 19 33 8 10 10 7 15 15 6 11 11 5 13 13 12 14 14 9 20 20 7 17 21 17 21 21 16 18 18 14 22 22 13 23 23 24 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 19 32 32 4 18 18 105.7952 108.1455 108.0028 106.8387 134.2973 118.8637 106.4244 125.8189 127.755 111.0217 114.4633 134.4916 109.9188 126.4333 123.6478 120.0698 119.6585 120.2716 119.2656 120.0977 120.6366 110.7215 111.0391 103.1138 113.2029 108.2477 110.0028 122.6751 129.6717 107.6532 116.5884 121.633 121.7786 121.9758 119.219 118.8053 111.8956 110.931 111.2779 107.4486 107.7611 107.3138 106.0947 108.1232 108.1193 112.5224 112.4854 109.2709 110.9559 110.9626 109.3076 107.8819 108.954 108.7226 110.9661 128.3687 120.6651 121.7265 107.1405 131.1329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 7 7 19 19 19 16 16 33 33 33 8 8 10 10 6 6 10 10 6 6 8 8 5 5 15 15 5 5 5 7 7 7 1 1 1 6 6 6 1 1 5 5 12 12 14 14 10 10 14 14 10 10 12 12 3 3 3 7 7 7 21 21 21 9 9 9 18 18 18 9 9 16 16 8 8 22 22 12 12 32 1 1 1 1 2 2 2 2 2 3 3 3 5 5 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 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 18 18 18 7 7 8 8 16 16 16 19 19 11 11 11 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 15 15 15 15 15 15 11 11 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 14 14 14 14 19 19 19 6 11 5 13 12 27 28 4 18 7 17 21 7 15 7 15 1 13 1 13 9 20 9 20 1 11 1 11 24 25 26 24 25 26 3 17 21 3 17 21 14 22 14 22 5 20 5 20 16 18 16 18 13 23 13 23 29 30 31 29 30 31 29 30 31 2 27 28 2 27 28 19 32 19 32 9 23 9 23 2 4 2 0.0187 -178.4784 -0.233 179.8111 -0.0572 -120.9824 120.8222 180.0078 0.0239 -62.6604 63.9832 -178.2471 -0.3284 179.2168 179.8716 -0.5832 0.3515 -179.6911 -179.8119 0.1455 179.7584 -0.1698 -0.0231 -179.9512 0.1935 178.2758 -179.34 -1.2578 -178.3433 -58.3621 61.0372 1.105 121.0862 -119.5145 71.4365 -53.9982 -176.2205 -106.5968 127.9686 5.7462 179.7713 -0.133 -0.1789 179.9168 179.9035 -0.1688 -0.0525 179.8753 0.2024 -179.7268 -179.8419 0.2289 0.0152 -179.961 -179.9407 0.0832 -67.6119 172.4652 52.5681 57.652 -62.2709 177.8319 178.89 58.9671 -60.93 -179.8711 -61.8285 62.1113 0.0717 118.1143 -117.9459 179.8786 -0.0306 -0.0589 -179.968 0.0962 -179.9276 -179.9997 -0.0234 0.0233 -179.9584 179.9405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.15809999999988 AuxInfo=1/0/N:15,17,14,13,10,18,16,6,11,9,12,5,8,19,7,3,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OOOO1C3C3C3C3C3C3CC3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s1s5;;s5s9;s3s7;s9;s8;s9s13;s6;s2s12;s11;s12;s2s4s18;s10;s11;s13;s14;s15;s15;s15;s16;s16;s17;s17;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.735649 0.000000 2.681067 10.218045 0.000000 8.816915 2.299410 11.339709 0.000000 2.259121 5.747841 4.508073 7.124734 0.000000 2.250174 6.917808 3.693023 8.434041 1.419763 0.000000 1.358748 7.981529 2.396292 9.319758 2.238253 1.375810 0.000000 1.362804 6.407114 3.992845 7.458774 1.391122 2.241680 2.185949 0.000000 4.096414 3.695802 6.649816 4.787143 2.414983 3.809243 4.564388 2.742791 0.000000 3.569324 4.356635 5.899014 5.830130 1.405902 2.617077 3.635387 2.404128 1.401638 0.000000 2.399511 9.429046 1.439625 10.786960 3.697190 2.613327 1.470417 3.556302 6.033800 5.081449 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0.56347 0.93304 0.92609 0.78010 0.12742 0.10039 0.23427 1.17411 0.81430 0.72301 0.70406 0.94155 0.88631 0.93811 0.23489 0.16517 0.22503 1.17426 0.81409 0.74751 0.63728 0.71285 0.96058 0.98494 0.06354 0.12118 0.21756 1.17424 0.81428 0.73101 0.67429 0.92335 0.92766 0.87127 0.21822 0.23243 0.13319 1.17426 0.81398 0.74880 0.57507 0.91016 0.94301 0.81664 0.06669 0.23698 0.22592 1.17449 0.81395 0.80351 0.21078 0.92804 0.80957 0.77177 0.08600 0.10634 0.14345 0.52054 0.23617 0.51954 0.23070 0.51612 0.22274 0.51816 0.22877 0.51353 0.25523 0.51156 0.23408 0.51351 0.25152 0.51203 0.23008 0.51450 0.24205 0.51304 0.26923 0.51312 0.26793 0.51140 0.23588 0.51378 0.19264 0.49492 0.15620 -6.4229 1.5362 -2.2381 6.9730 -161.8522 -97.5454 -112.6290 -5.6574 5.8164 3.4565 -37.8433 26.4635 11.3799 -5.6574 5.8164 3.4565 -315.1652 -27.6846 3.0604 -2.2130 19.0059 -68.4036 23.6872 1.9871 0.6536 -11.9173 -10869.3904 -955.4707 -271.6289 -79.0063 144.7488 42.7139 6.3533 -25.9230 -1.4977 -1487.4097 -1452.6427 -219.6856 85.2987 1.3119 3.3187 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 0 244.15809999999988 AuxInfo=1/0/N:15,17,14,13,10,18,16,6,11,9,12,5,8,19,7,3,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OOOO1C3C3C3C3C3C3CC3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s1s5;;s5s9;s3s7;s9;s8;s9s13;s6;s2s12;s11;s12;s2s4s18;s10;s11;s13;s14;s15;s15;s15;s16;s16;s17;s17;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.919321 0.000000 3.059740 10.245771 0.000000 9.102689 2.349033 11.691210 0.000000 2.313577 5.840498 4.528323 7.352001 0.000000 2.326545 7.002347 3.558347 8.691676 1.461231 0.000000 1.438920 8.110600 2.456729 9.604750 2.278704 1.383501 0.000000 1.401286 6.563493 4.257629 7.701466 1.424426 2.317340 2.265345 0.000000 4.184304 3.805031 6.780755 4.967786 2.445175 3.874203 4.649311 2.794753 0.000000 3.632779 4.433562 5.880456 6.044382 1.411972 2.647771 3.677180 2.442217 1.422010 0.000000 2.471915 9.584278 1.485450 11.105025 3.771210 2.659967 1.500539 3.650711 6.147986 5.156450 0.000000 5.652931 2.397286 8.184173 3.560206 3.792185 5.143251 6.051993 4.263971 1.469351 2.504984 7.551727 0.000000 2.503286 6.216927 5.414204 6.949304 2.492252 3.671092 3.634922 1.402834 2.485296 2.884136 4.938624 3.820151 0.000000 3.727592 4.903189 6.563355 5.543075 2.822548 4.249301 4.610947 2.390100 1.435319 2.470260 6.036551 2.519010 1.406543 0.000000 3.791222 7.220487 4.231605 9.179623 2.640662 1.504762 2.593790 3.776430 4.736737 3.334563 3.358640 5.760438 5.071796 5.432395 0.000000 6.572551 1.474265 8.820788 3.546638 4.417796 5.535837 6.672558 5.258241 2.627869 3.005830 8.134857 1.525350 5.112542 3.932808 5.759220 0.000000 2.975341 10.433848 2.495675 11.816098 4.667279 3.764937 2.540085 4.264519 6.888838 6.047364 1.541861 8.317163 5.370679 6.582540 4.546935 9.017952 0.000000 6.636732 2.352342 9.291958 2.479492 5.010454 6.416010 7.215410 5.236939 2.570956 3.817034 8.711687 1.370814 4.479648 3.073551 7.114414 2.339661 9.391433 0.000000 7.960614 1.444632 10.507609 1.242345 6.136955 7.459507 8.400685 6.561453 3.790041 4.811768 9.900242 2.348868 5.916364 4.517113 7.938481 2.363678 10.643337 1.478927 0.000000 4.491809 4.101479 6.395918 6.038082 2.178302 2.983427 4.240458 3.440321 2.193115 1.095452 5.635524 2.736328 3.979585 3.469007 3.148959 2.628970 6.621357 4.106128 4.799559 0.000000 3.392794 9.806488 2.040997 11.499840 4.173443 2.817860 2.122180 4.387331 6.616996 5.461281 1.102657 7.943756 5.750559 6.716472 2.982144 8.335187 2.180897 9.183753 10.271446 5.738124 0.000000 2.815224 7.091924 5.615667 7.566051 3.482356 4.495520 4.166496 2.184329 3.482644 3.977179 5.271104 4.706953 1.093094 2.189204 5.960446 6.085326 5.489400 5.156711 6.630216 5.072618 6.205801 0.000000 4.643113 4.927708 7.497474 5.082307 3.916708 5.340885 5.641470 3.385384 2.188794 3.456122 7.029854 2.728294 2.158440 1.094229 6.520507 4.251005 7.488591 2.753766 4.228329 4.368342 7.758700 2.509619 0.000000 4.155094 8.314317 3.834503 10.281471 3.542874 2.171862 2.763966 4.472068 5.779590 4.398192 2.997347 6.850317 5.841096 6.365221 1.102450 6.856611 4.188898 8.198164 9.040151 4.250915 2.301461 6.630199 7.459296 0.000000 4.386620 6.874729 4.695516 8.905701 2.962691 2.162676 3.313174 4.195192 4.737360 3.353006 4.112731 5.608468 5.385028 5.576800 1.106161 5.450382 5.447799 6.963021 7.678406 2.973299 3.746619 6.325014 6.633567 1.780538 0.000000 4.394389 6.908428 5.172551 8.941015 2.984824 2.167205 3.309318 4.216063 4.772417 3.384283 4.110260 5.644851 5.413236 5.610673 1.106404 5.485011 5.063170 6.999572 7.713970 3.003705 3.700755 6.351806 6.669332 1.784292 1.782182 0.000000 6.595624 2.100193 8.820587 4.214003 4.387793 5.361146 6.557289 5.357405 2.983306 3.041467 7.978661 2.200467 5.381713 4.329040 5.435333 1.105912 8.789156 3.098262 3.101511 2.477317 8.090790 6.390121 4.765712 6.511539 5.246122 4.964567 0.000000 6.601427 2.100166 8.543871 4.212918 4.393659 5.367089 6.564028 5.361308 2.984599 3.047238 7.978328 2.200032 5.382272 4.328232 5.436855 1.105943 9.017197 3.096808 3.100379 2.485230 8.106919 6.389709 4.762518 6.506215 4.933064 5.280931 1.803737 0.000000 2.660082 10.397314 2.828157 11.585278 4.711439 4.115422 2.799089 3.984226 6.711920 6.076962 2.194409 8.164931 4.874423 6.183799 5.166855 9.032670 1.104509 9.126942 10.456153 6.802304 3.103136 4.795902 6.990679 4.988326 6.019413 5.693642 8.886527 9.102755 0.000000 3.343776 10.242055 3.453618 11.666424 4.683297 3.801858 2.834707 4.429339 6.840338 5.971742 2.194967 8.210736 5.528402 6.631677 4.459167 8.840483 1.105137 9.297409 10.496760 6.476111 2.528360 5.731747 7.543777 4.142428 5.479719 4.737791 8.487620 8.926511 1.786302 0.000000 3.979545 11.484766 2.684072 12.897770 5.690109 4.681882 3.477642 5.310868 7.955950 7.078721 2.172255 9.385843 6.408557 7.646721 5.285242 10.055855 1.103040 10.471258 11.719671 7.607406 2.514882 6.467998 8.544366 4.737809 6.147470 5.835168 9.821232 10.007380 1.796686 1.794603 0.000000 6.697719 3.379645 9.462764 2.851609 5.394643 6.847871 7.471794 5.333113 2.997685 4.387114 8.940672 2.217801 4.330332 2.975730 7.721166 3.408989 9.514410 1.089090 2.239710 4.880065 9.524369 4.797215 2.287660 8.774581 7.641060 7.677387 4.120621 4.119342 9.126420 9.465458 10.592572 0.000000 2.750296 10.212730 0.992534 11.485443 4.551014 3.863386 2.653461 3.986339 6.613300 5.897094 2.025593 8.042853 4.962870 6.199006 4.803257 8.831911 2.696808 9.052552 10.339290 6.554310 2.870900 5.001524 7.049350 4.583060 5.244291 5.728310 8.915787 8.609710 2.620070 3.724638 2.983136 9.114321 0.000000 1.2156073 0.1443601 0.1328043 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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8637 LenP2D= 28194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.84D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 208 208 208 208 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -879.389211583412 -879.350584773743 0.038626809669 -879.615279853061 -0.264695079318 -879.625315103632 -0.010035250571 -879.729554330951 -0.104239227318 -879.738451084617 -0.008896753666 -879.740209173773 -0.001758089156 -879.740467253392 -0.000258079619 -879.740482237051 -0.000014983659 -879.740375677100 0.000106559950 -879.740375519500 0.000000157600 -879.740375999900 -0.000000480400 -879.740376080375 -0.000000080476 -879.740376094185 -0.000000013810 -879.740376096753 -0.000000002568 -879.740376096798 -0.000000000046 -879.740376096845 -0.000000000047 -879.740376096841 0.000000000005 -879.740376097 18 8.772681221056e+02 -4.746041473264e+03 1.642793514814e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.52695588e+00 6.04399568e-01 -8.80522026e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012837268 -0.044085804 -0.008633931 0.023422262 0.039392986 -0.012983882 -0.011861281 -0.002197135 0.024446064 0.049166313 -0.004481748 0.006326619 0.018736676 0.009039393 0.001130235 -0.012944646 0.011476576 0.000029884 -0.001905630 0.032875368 0.006902809 0.020685190 -0.029559082 -0.005077684 0.009069739 0.020231032 0.000467610 -0.008839524 0.006480991 -0.001654631 -0.019901424 0.005646608 -0.011410777 -0.050257131 -0.005351287 -0.001958027 -0.001294715 -0.001947533 0.000358035 -0.008947453 -0.025042254 -0.002035225 -0.002915742 0.009090849 0.001114647 -0.006825188 0.013507067 -0.003877717 0.001730801 0.005555277 -0.003403173 0.019838817 -0.009229259 0.002841633 -0.008659706 -0.038333264 0.013035977 0.004074432 0.005648503 0.001032711 -0.000675491 0.002538532 0.004356026 -0.002425544 -0.006021519 -0.000939256 0.005597649 -0.000369712 -0.001000822 -0.004769920 0.003989533 -0.000886157 0.000049204 0.005285890 0.007038282 0.004381618 0.003953978 -0.001549815 -0.002911727 0.002882797 -0.006151622 -0.004066315 0.006991677 0.002135829 0.004145370 -0.004685769 -0.004194365 0.001347556 0.005662923 -0.004627146 -0.004955905 0.001600613 0.003155787 0.001240410 -0.005757909 0.003196349 0.003508574 -0.014788321 -0.007184264 0.050257131 0.013781362 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -879.771966598809 -879.772009596912 -0.000042998103 -879.772009068043 0.000000528869 -879.772009829253 -0.000000761211 -879.772009895860 -0.000000066607 -879.772009924945 -0.000000029085 -879.772009925668 -0.000000000723 -879.772009925736 -0.000000000068 -879.772009925758 -0.000000000021 -879.772009926 9 8.756469976735e+02 -4.687567906575e+03 1.614626636292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13238 0.85927 0.95285 0.90719 1.04625 1.13150 1.24175 0.24028 0.31331 0.45707 1.13249 0.85919 0.96126 0.89056 1.01998 1.09759 1.27156 0.22877 0.29781 0.46100 1.13240 0.85943 0.95076 0.91531 1.28239 1.02478 1.11559 0.50497 0.24119 0.39616 1.13255 0.85913 0.98094 0.84651 1.08270 1.26014 1.02903 0.22273 0.42211 0.37084 1.17428 0.81382 0.74921 0.45011 0.93360 0.89481 0.80922 -0.11404 -0.12870 0.22056 1.17430 0.81388 0.74308 0.43166 0.88941 0.90858 0.81359 -0.03086 -0.05730 0.21870 1.17448 0.81375 0.76949 0.38073 0.93789 0.73051 0.84373 -0.13003 -0.02566 0.21805 1.17438 0.81381 0.77098 0.33143 0.75597 0.96289 0.83718 0.02508 -0.03629 0.18568 1.17432 0.81387 0.74921 0.45834 0.89850 0.91430 0.80208 -0.11139 -0.33208 0.19804 1.17433 0.81386 0.74280 0.63166 0.91684 0.93398 0.77218 0.14796 0.19019 0.25242 1.17441 0.81400 0.73729 0.61843 0.85524 0.92344 0.78124 0.09568 0.20715 0.04337 1.17444 0.81378 0.76105 0.42260 0.93435 0.89571 0.73998 -0.10471 -0.06795 0.20469 1.17432 0.81410 0.74707 0.55940 0.91574 0.93741 0.78333 0.03821 0.15443 0.24038 1.17437 0.81402 0.75024 0.57581 0.92727 0.91762 0.76544 0.10514 0.10263 0.23550 1.17417 0.81432 0.72174 0.72156 0.94097 0.86804 0.93003 0.24579 0.16430 0.21023 1.17434 0.81411 0.74152 0.67111 0.70629 0.93297 0.97503 0.06671 0.12306 0.21391 1.17424 0.81435 0.72755 0.68419 0.91823 0.91956 0.87644 0.21169 0.21073 0.15361 1.17431 0.81405 0.74573 0.59154 0.89080 0.94604 0.79973 0.04984 0.21601 0.25079 1.17465 0.81392 0.80330 0.25743 0.91075 0.78493 0.74663 0.07282 0.10711 0.16128 0.51643 0.23322 0.51642 0.25536 0.51101 0.23164 0.51612 0.24851 0.51007 0.25622 0.50683 0.25067 0.50732 0.25436 0.50836 0.24754 0.50825 0.24678 0.50818 0.26291 0.50761 0.26771 0.50819 0.24755 0.51033 0.22259 0.48641 0.16925 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 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.281845 -0.220214 -0.422976 -0.206672 0.197137 0.094968 0.287051 0.178894 0.434802 -0.576208 -0.250263 0.226067 -0.364399 -0.368034 -0.791149 -0.419058 -0.690586 -0.478834 0.167193 0.250343 0.228216 0.257352 0.235372 0.233708 0.242499 0.238320 0.244103 0.244964 0.228903 0.224679 0.244260 0.267077 0.344333 0.00000 -2.62655000e+00 1.79293153e-01 -5.24906894e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6760 0.4557 -1.3342 6.8233 -166.2884 -96.4136 -114.0109 -1.8902 7.8797 0.3550 -40.7174 29.1574 11.5601 -1.8902 7.8797 0.3550 -338.7964 -32.9309 15.6426 -8.9949 -22.8571 -46.6690 25.7098 -6.7721 5.5128 8.7180 -11478.3284 -980.1959 -303.8376 127.2051 250.3505 52.3064 -65.5901 -14.2911 -88.3014 -1543.3688 -1534.4005 -222.7073 -82.9587 -41.5725 48.4157 0 -879.7720099 8.358E-9 3.177E-5 -30.2723938,21.6777782,8.5946156,-1.4053541,5.8583607,0.2639615 C01 [X(C15H14O4)] -2.62655 0.1792932 -0.5249069 @ -0.000093496 0.000029486 -0.000002049 0.000098395 -0.000047920 -0.000004347 0.000030212 -0.000003444 -0.000041845 0.000004096 -0.000017222 -0.000008335 -0.000042628 -0.000043474 -0.000001285 -0.000042570 0.000023102 -0.000056556 0.000028805 -0.000048769 0.000044754 0.000142833 0.000062175 0.000015025 0.000000055 0.000003352 -0.000005798 0.000015047 -0.000001047 -0.000006096 -0.000017528 -0.000003786 0.000052004 0.000028519 -0.000026042 -0.000002004 -0.000015022 -0.000021736 0.000001850 0.000009545 0.000014119 0.000009829 0.000020280 -0.000010608 0.000001496 -0.000140010 0.000030659 0.000024222 0.000017032 0.000002914 -0.000007650 0.000005708 0.000013376 -0.000011787 -0.000046160 0.000061666 0.000014107 -0.000003440 -0.000001435 -0.000001680 -0.000002207 0.000000074 -0.000007220 -0.000000060 0.000005906 0.000003227 -0.000000541 -0.000002849 0.000003695 0.000000031 0.000002179 0.000002181 -0.000000354 -0.000008903 -0.000001493 -0.000004927 0.000001001 0.000002854 0.000018249 -0.000013784 -0.000009285 0.000017844 -0.000007752 -0.000011374 -0.000002965 0.000001014 0.000002276 -0.000005435 -0.000003849 0.000000212 -0.000001421 -0.000000487 -0.000001835 -0.000000539 0.000000394 -0.000000359 -0.000017348 0.000011692 0.000003263 244.15809999999988 AuxInfo=1/0/N:15,17,14,13,10,18,16,6,11,9,12,5,8,19,7,3,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OOOO1C3C3C3C3C3C3CC3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s1s5;;s5s9;s3s7;s9;s8;s9s13;s6;s2s12;s11;s12;s2s4s18;s10;s11;s13;s14;s15;s15;s15;s16;s16;s17;s17;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000103014 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:15,17,14,13,10,18,16,6,11,9,12,5,8,19,7,3,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OOOO1C3C3C3C3C3C3CC3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s1s5;;s5s9;s3s7;s9;s8;s9s13;s6;s2s12;s11;s12;s2s4s18;s10;s11;s13;s14;s15;s15;s15;s16;s16;s17;s17;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1380.inp" -scrdir="/scratch/" chk=000103014-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 000103014 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000170 0.000052 0.045819 0.013324 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.871382e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1317.5222889529 218 512 218 68 68 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 33 33 33 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 0 244.15809999999988 AuxInfo=1/0/N:15,17,14,13,10,18,16,6,11,9,12,5,8,19,7,3,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OOOO1C3C3C3C3C3C3CC3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s1s5;;s5s9;s3s7;s9;s8;s9s13;s6;s2s12;s11;s12;s2s4s18;s10;s11;s13;s14;s15;s15;s15;s16;s16;s17;s17;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.919321 0.000000 3.059740 10.245771 0.000000 9.102689 2.349033 11.691210 0.000000 2.313577 5.840498 4.528323 7.352001 0.000000 2.326545 7.002347 3.558347 8.691675 1.461230 0.000000 1.438920 8.110600 2.456729 9.604750 2.278704 1.383501 0.000000 1.401285 6.563493 4.257628 7.701466 1.424426 2.317340 2.265344 0.000000 4.184304 3.805031 6.780755 4.967786 2.445175 3.874203 4.649311 2.794754 0.000000 3.632779 4.433562 5.880455 6.044382 1.411972 2.647770 3.677180 2.442218 1.422010 0.000000 2.471915 9.584279 1.485450 11.105025 3.771210 2.659968 1.500539 3.650712 6.147986 5.156451 0.000000 5.652931 2.397286 8.184173 3.560206 3.792185 5.143251 6.051994 4.263972 1.469351 2.504985 7.551728 0.000000 2.503286 6.216927 5.414203 6.949304 2.492252 3.671091 3.634922 1.402834 2.485297 2.884136 4.938625 3.820151 0.000000 3.727592 4.903188 6.563355 5.543074 2.822548 4.249301 4.610947 2.390101 1.435319 2.470260 6.036552 2.519010 1.406543 0.000000 3.791221 7.220487 4.231604 9.179623 2.640661 1.504762 2.593789 3.776431 4.736738 3.334563 3.358640 5.760439 5.071796 5.432395 0.000000 6.572550 1.474266 8.820788 3.546638 4.417795 5.535836 6.672558 5.258242 2.627869 3.005830 8.134857 1.525350 5.112542 3.932808 5.759220 0.000000 2.975341 10.433847 2.495675 11.816097 4.667278 3.764937 2.540084 4.264518 6.888837 6.047364 1.541860 8.317163 5.370679 6.582540 4.546934 9.017951 0.000000 6.636732 2.352342 9.291957 2.479492 5.010454 6.416010 7.215410 5.236940 2.570956 3.817034 8.711687 1.370814 4.479648 3.073551 7.114414 2.339662 9.391432 0.000000 7.960614 1.444632 10.507609 1.242345 6.136955 7.459507 8.400686 6.561454 3.790041 4.811768 9.900242 2.348868 5.916364 4.517113 7.938481 2.363679 10.643337 1.478927 0.000000 4.491808 4.101478 6.395918 6.038082 2.178301 2.983427 4.240458 3.440322 2.193115 1.095452 5.635525 2.736328 3.979585 3.469007 3.148959 2.628969 6.621357 4.106128 4.799559 0.000000 3.392793 9.806488 2.040996 11.499840 4.173442 2.817860 2.122180 4.387330 6.616996 5.461281 1.102656 7.943756 5.750558 6.716471 2.982143 8.335186 2.180896 9.183753 10.271445 5.738124 0.000000 2.815224 7.091924 5.615667 7.566051 3.482357 4.495519 4.166496 2.184329 3.482644 3.977179 5.271104 4.706953 1.093094 2.189204 5.960445 6.085326 5.489400 5.156711 6.630217 5.072618 6.205800 0.000000 4.643113 4.927707 7.497474 5.082307 3.916708 5.340885 5.641470 3.385384 2.188793 3.456122 7.029854 2.728294 2.158440 1.094229 6.520507 4.251005 7.488590 2.753766 4.228329 4.368342 7.758700 2.509620 0.000000 4.155094 8.314316 3.834503 10.281471 3.542874 2.171862 2.763967 4.472068 5.779590 4.398192 2.997347 6.850318 5.841096 6.365221 1.102450 6.856610 4.188898 8.198164 9.040151 4.250915 2.301461 6.630199 7.459296 0.000000 4.386620 6.874729 4.695515 8.905701 2.962690 2.162676 3.313174 4.195193 4.737360 3.353006 4.112730 5.608469 5.385027 5.576800 1.106160 5.450381 5.447798 6.963021 7.678407 2.973299 3.746618 6.325014 6.633567 1.780537 0.000000 4.394389 6.908428 5.172550 8.941015 2.984824 2.167204 3.309317 4.216063 4.772417 3.384282 4.110260 5.644851 5.413235 5.610673 1.106404 5.485010 5.063169 6.999572 7.713970 3.003706 3.700754 6.351805 6.669331 1.784291 1.782182 0.000000 6.595624 2.100193 8.820587 4.214003 4.387792 5.361146 6.557289 5.357406 2.983306 3.041467 7.978661 2.200467 5.381713 4.329040 5.435334 1.105912 8.789156 3.098262 3.101510 2.477317 8.090790 6.390121 4.765712 6.511539 5.246122 4.964567 0.000000 6.601426 2.100166 8.543871 4.212918 4.393658 5.367089 6.564027 5.361308 2.984599 3.047238 7.978328 2.200032 5.382271 4.328231 5.436854 1.105943 9.017196 3.096809 3.100379 2.485230 8.106918 6.389708 4.762517 6.506214 4.933064 5.280931 1.803737 0.000000 2.660082 10.397314 2.828157 11.585278 4.711439 4.115422 2.799089 3.984225 6.711920 6.076962 2.194408 8.164931 4.874422 6.183799 5.166854 9.032669 1.104509 9.126942 10.456154 6.802303 3.103136 4.795902 6.990679 4.988326 6.019412 5.693641 8.886527 9.102755 0.000000 3.343775 10.242055 3.453617 11.666425 4.683297 3.801858 2.834707 4.429339 6.840338 5.971742 2.194966 8.210736 5.528402 6.631677 4.459167 8.840483 1.105136 9.297409 10.496760 6.476111 2.528360 5.731747 7.543777 4.142428 5.479719 4.737790 8.487621 8.926511 1.786301 0.000000 3.979545 11.484766 2.684073 12.897770 5.690110 4.681883 3.477642 5.310868 7.955950 7.078721 2.172255 9.385843 6.408557 7.646721 5.285242 10.055855 1.103041 10.471258 11.719671 7.607406 2.514883 6.467998 8.544366 4.737809 6.147469 5.835168 9.821232 10.007380 1.796686 1.794602 0.000000 6.697719 3.379645 9.462764 2.851610 5.394643 6.847870 7.471794 5.333114 2.997684 4.387114 8.940672 2.217801 4.330332 2.975730 7.721166 3.408989 9.514410 1.089089 2.239711 4.880065 9.524368 4.797215 2.287660 8.774581 7.641060 7.677387 4.120621 4.119342 9.126420 9.465458 10.592572 0.000000 2.750296 10.212730 0.992534 11.485443 4.551014 3.863386 2.653461 3.986339 6.613300 5.897094 2.025593 8.042853 4.962870 6.199006 4.803256 8.831911 2.696808 9.052552 10.339290 6.554310 2.870900 5.001524 7.049350 4.583060 5.244291 5.728310 8.915787 8.609710 2.620070 3.724637 2.983137 9.114321 0.000000 C15H14O4 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 0 244.15809999999988 AuxInfo=1/0/N:15,17,14,13,10,18,16,6,11,9,12,5,8,19,7,3,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OOOO1C3C3C3C3C3C3CC3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s1s5;;s5s9;s3s7;s9;s8;s9s13;s6;s2s12;s11;s12;s2s4s18;s10;s11;s13;s14;s15;s15;s15;s16;s16;s17;s17;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2156074 0.1443601 0.1328043 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8637 LenP2D= 28194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.84D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 208 208 208 208 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -879.446709211034 -879.369070583682 0.077638627351 -879.636587705365 -0.267517121683 -879.569457431041 0.067130274324 -879.730117403362 -0.160659972321 -879.770049791443 -0.039932388081 -879.771259142990 -0.001209351548 -879.772101786669 -0.000842643679 -879.772132433474 -0.000030646805 -879.772135499375 -0.000003065901 -879.772033599486 0.000101899889 -879.772033473201 0.000000126285 -879.772033895146 -0.000000421945 -879.772033967744 -0.000000072598 -879.772033989373 -0.000000021629 -879.772033991333 -0.000000001960 -879.772033991478 -0.000000000146 -879.772033991500 -0.000000000022 -879.772033991494 0.000000000006 -879.772033991 19 8.756467437392e+02 -4.687567267575e+03 1.614626200891e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185763. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 9.39D+02 2.21D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 2.97D+02 2.83D+00. 99 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 1.13D+00 1.42D-01. 99 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 6.71D-04 2.86D-03. 76 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 2.68D-07 4.78D-05. 16 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.14D-11 3.32D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 2.19D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 490 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.977 -14.598 167.341 0.711 -2.115 91.612 618.469 -43.964 349.179 -4.790 -6.647 145.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2245.200S 2017-07-30T07:47:12.000+02:00 -18.84463 -18.80121 -18.77113 -18.75527 -10.02401 -9.98566 -9.98028 -9.97838 -9.97625 -9.95713 -9.94842 -9.94090 -9.94025 -9.93966 -9.93829 -9.93589 -9.92988 -9.91906 -9.90321 -1.03275 -0.99932 -0.93771 -0.93751 -0.81490 -0.77221 -0.76194 -0.72060 -0.70603 -0.68393 -0.67014 -0.65275 -0.61188 -0.59232 -0.56207 -0.53909 -0.53120 -0.51804 -0.47955 -0.47135 -0.46683 -0.44860 -0.44349 -0.43085 -0.42321 -0.41745 -0.41291 -0.40263 -0.39249 -0.38595 -0.37779 -0.36880 -0.36723 -0.36319 -0.35885 -0.35321 -0.34922 -0.34250 -0.33540 -0.31932 -0.31163 -0.29771 -0.28330 -0.27782 -0.24759 -0.23772 -0.22539 -0.22525 -0.21770 -0.10796 -0.07944 -0.03116 -0.01320 0.02572 0.03017 0.03630 0.05595 0.06410 0.07088 0.08354 0.09433 0.09848 0.10548 0.10995 0.11178 0.12058 0.12709 0.12877 0.13552 0.14862 0.15459 0.15910 0.16139 0.16559 0.16933 0.17484 0.18002 0.18729 0.19723 0.20588 0.21807 0.22166 0.22469 0.23751 0.23903 0.24187 0.25308 0.25702 0.26370 0.26429 0.27140 0.29012 0.29617 0.30098 0.31426 0.31706 0.32139 0.33272 0.33704 0.34503 0.34748 0.35198 0.35559 0.36446 0.36620 0.37668 0.38669 0.39280 0.40241 0.40687 0.40945 0.41230 0.41666 0.42430 0.43659 0.44161 0.45299 0.46452 0.48111 0.49805 0.49883 0.50835 0.51499 0.53941 0.55907 0.56393 0.58323 0.59818 0.61139 0.63198 0.64618 0.66400 0.67797 0.72527 0.73589 0.75225 0.75454 0.76716 0.78614 0.79614 0.79988 0.80992 0.81866 0.83545 0.86405 0.87167 0.88419 0.88715 0.91085 0.91794 0.94070 0.95760 0.96964 0.98303 0.99287 1.00995 1.02106 1.05075 1.05879 1.07393 1.08226 1.08563 1.09408 1.12639 1.13458 1.15584 1.16034 1.19284 1.20856 1.24575 1.28261 1.29763 1.31911 1.36432 1.37996 1.44389 1.64591 1.65177 1.73515 1.77028 22.26618 22.42874 22.45843 22.48806 22.54006 22.55140 22.56965 22.58960 22.60269 22.63061 22.64573 22.71014 22.71761 22.76364 22.79723 41.47854 41.49853 41.52168 41.55239 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 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.281849 -0.220151 -0.422946 -0.206651 0.197116 0.094836 0.287051 0.179140 0.434549 -0.576377 -0.250351 0.226146 -0.364512 -0.367775 -0.791072 -0.419284 -0.690563 -0.478861 0.167196 0.250410 0.228222 0.257397 0.235336 0.233705 0.242489 0.238300 0.244167 0.245035 0.228918 0.224683 0.244263 0.267099 0.344335 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 O O O O C C C C C C C C C C C C C C C -0.281849 -0.220151 -0.078611 -0.206651 0.197116 0.094836 0.287051 0.179140 0.434549 -0.325967 -0.022129 0.226146 -0.107116 -0.132439 -0.076578 0.069918 0.007301 -0.211762 0.167196 0.00000 -2.63134421e+00 3.80745602e-02 -5.29198317e-01 3.26977494e+02 -1.45980389e+01 1.67340700e+02 7.11187569e-01 -2.11546422e+00 9.16121924e+01 -3.9390 -0.0004 0.0007 0.0007 2.3256 8.9907 30.2106 33.2699 51.1839 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1487 33.2607 51.1673 79.5992 91.1785 117.2403 148.0248 149.0763 174.6835 206.2506 213.6589 231.8138 234.5690 255.8096 306.5935 335.1781 341.4513 368.9509 397.1516 441.4402 459.7927 495.0798 507.6134 518.9532 573.2860 590.6002 623.8481 653.7376 664.1927 676.5374 693.2725 730.9951 754.0437 801.1818 808.4381 823.2997 834.3937 853.4500 866.0589 895.3482 909.1189 956.6645 958.5068 970.4954 993.5976 1008.0394 1026.0548 1041.1051 1043.4072 1063.4054 1087.8972 1108.4425 1127.3030 1146.0593 1180.9557 1227.9653 1238.1865 1250.4039 1276.9248 1284.2780 1304.2988 1318.3300 1358.3246 1376.2065 1385.7691 1401.2387 1411.0141 1446.0703 1457.4384 1464.4796 1467.1401 1468.4076 1471.8807 1476.5743 1594.2576 1615.3331 1616.5412 1631.2156 1699.8194 2978.8875 2990.4640 2998.1748 3052.9037 3053.1255 3061.5785 3089.3137 3093.9974 3104.6207 3142.5651 3154.0170 3178.1619 3219.0912 3547.9875 5.2834 4.5108 3.9902 5.7667 5.9774 1.0662 3.7482 3.2634 5.1992 3.8018 3.2931 2.2644 1.5304 3.2821 2.8222 2.0321 2.2229 5.3506 3.5631 3.3241 3.8206 3.1879 5.4280 4.6993 4.8997 3.7944 3.0325 7.4819 5.6897 5.7997 6.5923 5.6643 4.0800 5.0275 5.7450 1.4560 6.2713 3.4445 1.5295 1.5600 3.2736 5.8456 1.3554 1.8633 1.8217 3.0309 2.3828 1.5779 1.5273 3.2568 2.5915 3.4858 1.6172 1.0728 2.2623 1.6653 2.5096 1.5757 1.7437 1.5601 1.7236 1.7514 2.1518 1.6028 1.2186 3.2446 1.6458 1.4532 2.0717 1.4182 1.5329 1.0498 1.0860 1.2113 7.0552 7.9156 7.7048 7.5341 12.2342 1.0383 1.0355 1.0570 1.0985 1.1057 1.0871 1.0981 1.0972 1.1007 1.0918 1.0885 1.0972 1.0975 1.0661 0.0028 0.0029 0.0062 0.0215 0.0293 0.0086 0.0484 0.0427 0.0935 0.0953 0.0886 0.0717 0.0496 0.1265 0.1563 0.1345 0.1527 0.4291 0.3311 0.3817 0.4759 0.4604 0.8241 0.7457 0.9488 0.7798 0.6954 1.8839 1.4789 1.5640 1.8668 1.7833 1.3668 1.9013 2.2123 0.5815 2.5725 1.4782 0.6759 0.7368 1.5941 3.1521 0.7337 1.0340 1.0596 1.8146 1.4780 1.0077 0.9797 2.1699 1.8071 2.5234 1.2108 0.8302 1.8590 1.4795 2.2669 1.4516 1.6751 1.5161 1.7276 1.7935 2.3392 1.7886 1.3787 3.7535 1.9306 1.7904 2.5928 1.7920 1.9440 1.3336 1.3862 1.5560 10.5652 12.1691 11.8627 11.8115 20.8272 5.4284 5.4560 5.5982 6.0323 6.0726 6.0036 6.1749 6.1881 6.2508 6.3525 6.3796 6.5295 6.7007 7.9071 1.5891 0.8612 2.6018 2.3815 2.8511 0.0283 1.0920 0.1374 3.4693 2.8437 4.4202 2.0449 2.9782 2.4639 33.9278 81.8974 83.4494 8.4958 19.7922 13.8395 8.2655 3.3923 6.0415 3.3934 5.5742 1.6720 5.0601 5.9653 2.5224 3.8208 7.8582 5.2031 0.2950 38.3073 34.0892 45.8022 6.4750 56.1386 51.4436 7.0878 6.4818 11.8205 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