Gaussian 09 GINC-KIMIK2077 CBGUSER 000257138 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 280.19349999999986 0 1 AuxInfo=1/0/N:22,19,20,21,15,16,17,18,13,14,11,12,7,6,10,8,9,5,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:34O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4;s1s4s6;s2s4s5;s3s5s6;s6;s11;s7;s7;s13;s14;s12;s12;s15s16;s17;s18;s20s21;s11;s5;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7142.inp" -scrdir="/scratch/" chk=000257138.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257138 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 8 9 10 7 8 9 9 10 24 8 10 11 13 14 12 23 17 18 15 25 16 26 19 27 19 28 20 29 21 30 31 22 32 22 33 34 1.2133 1.2102 1.2129 1.4649 1.4334 1.432 1.4207 1.4267 1.0342 1.4907 1.4735 1.3573 1.403 1.4032 1.462 1.1131 1.4121 1.4034 1.3972 1.0894 1.397 1.0897 1.3987 1.0897 1.3989 1.0898 1.3929 1.0902 1.3994 1.0936 1.0887 1.402 1.0894 1.3958 1.09 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 9 9 10 8 8 10 4 4 13 1 1 4 2 2 4 3 3 5 6 6 12 11 11 17 7 7 15 7 7 16 13 13 19 14 14 19 12 12 20 12 12 21 15 15 16 17 17 22 18 18 22 20 20 21 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 9 10 24 24 10 11 11 13 14 14 4 6 6 4 5 5 5 6 6 12 23 23 17 18 18 15 25 25 16 26 26 19 27 27 19 28 28 20 29 29 21 30 30 16 31 31 22 32 32 22 33 33 21 34 34 118.9195 117.3124 123.768 126.7686 116.05 117.1669 119.8982 115.6578 124.4219 119.3336 119.3156 121.3508 119.5753 122.7046 117.7095 123.906 120.5438 115.544 116.588 127.6579 115.7541 129.6945 116.9579 113.3313 117.6632 122.8807 119.4193 118.8477 120.7061 120.4329 118.8539 120.7769 120.3561 120.4437 119.5439 120.0124 120.4372 119.5438 120.019 120.1816 120.0525 119.761 120.0631 120.2535 119.6823 120.0656 119.9743 119.9601 120.0732 120.0305 119.8961 120.2397 119.5681 120.1891 120.0107 119.8652 120.1241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 7 7 9 9 7 7 8 8 10 10 24 24 9 9 24 24 10 10 11 11 8 8 11 11 8 8 10 10 4 4 14 14 4 4 13 13 6 6 23 23 11 11 18 18 11 11 17 17 7 7 25 25 7 7 26 26 13 13 27 27 14 14 28 28 12 12 29 29 12 12 30 30 17 17 32 32 18 18 33 33 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 13 14 13 14 1 6 1 6 2 5 2 5 2 4 2 4 3 6 3 6 1 4 1 4 3 5 3 5 12 23 12 23 15 25 15 25 16 26 16 26 17 18 17 18 20 29 20 29 21 30 21 30 19 27 19 27 19 28 19 28 16 31 16 31 15 31 15 31 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 34 -51.8655 128.0947 128.2559 -51.784 0.1546 179.0057 -179.9751 -1.124 -1.8996 177.1946 178.2281 -2.6776 179.7038 0.5767 1.1336 -177.9936 -174.8938 5.1049 3.6624 -176.3389 -174.0984 7.0891 7.5351 -171.2774 171.2061 -8.7925 -10.5789 169.4225 178.7911 0.3679 0.5079 -177.9153 179.7901 1.1129 -0.1692 -178.8465 179.903 1.2128 -0.1377 -178.8279 -137.5861 44.6372 40.8833 -136.8934 -179.0592 1.7483 -1.2026 179.6049 178.1422 -2.2313 0.4028 -179.9707 0.3158 -179.6793 178.9968 -0.9984 0.3016 -179.6458 178.9974 -0.95 -0.1562 179.8185 179.839 -0.1864 -0.1586 179.8668 179.7886 -0.186 1.1086 -179.0541 -179.6966 0.1407 0.4899 179.8528 -179.1388 0.2241 -0.2102 179.79 179.9522 -0.0476 -0.5918 179.408 -179.9507 0.0491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 204 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10303 LenP2D= 33142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.41D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00439 0.01059 0.01143 0.01223 0.01330 0.01380 0.01628 0.01692 0.01826 0.02000 0.02017 0.02056 0.02079 0.02082 0.02090 0.02101 0.02106 0.02106 0.02111 0.02114 0.02117 0.02118 0.02125 0.02138 0.02189 0.02290 0.03762 0.03846 0.04584 0.04728 0.15414 0.15885 0.15967 0.15998 0.15999 0.16000 0.16000 0.16000 0.16002 0.16017 0.16022 0.16153 0.21908 0.21977 0.22002 0.22006 0.22905 0.23170 0.23407 0.23943 0.24084 0.24914 0.24977 0.25003 0.25157 0.25180 0.25845 0.27207 0.32370 0.32439 0.33616 0.34521 0.34795 0.34806 0.34823 0.34838 0.34844 0.34865 0.34874 0.34904 0.34983 0.36324 0.36414 0.38102 0.38743 0.40318 0.40908 0.41450 0.41590 0.41745 0.41940 0.42552 0.44843 0.45149 0.45375 0.45580 0.45901 0.45928 0.46382 0.48273 0.51505 0.75764 0.97606 0.99125 1.11546 RFO step: Lambda=-6.80405653D-08. 1 2 3 0.00191263 0.00000203 0.00000000 0.00000122 0.00000004 0.00000004 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 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 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 2.38666 2.37331 2.39602 2.76194 2.70154 2.67894 2.65408 2.66439 1.93706 2.85160 2.79364 2.63125 2.66608 2.66589 2.75610 2.08460 2.71455 2.70538 2.66742 2.06751 2.66796 2.06793 2.67217 2.06957 2.67168 2.06955 2.65558 2.07296 2.66103 2.06425 2.07021 2.67667 2.06917 2.67538 2.06990 2.07089 2.06737 2.04912 2.16670 2.25337 2.00701 2.02280 2.07885 1.98040 2.22393 2.08616 2.08571 2.11131 2.08644 2.14112 2.05562 2.16235 2.11746 2.00337 2.05564 2.21913 2.00842 2.40369 1.91772 1.96178 2.00393 2.21907 2.06019 2.08323 2.09399 2.10588 2.08329 2.09437 2.10547 2.09793 2.08796 2.09728 2.09779 2.08807 2.09732 2.11896 2.07667 2.08756 2.09782 2.07221 2.11315 2.09279 2.09527 2.09513 2.08872 2.09577 2.09870 2.10990 2.08258 2.09070 2.09079 2.09526 2.09714 -1.12728 2.01538 2.01543 -1.12510 -0.00037 -3.13912 3.14002 0.00127 0.00063 -3.13931 -3.13978 0.00346 -3.14066 -0.00067 -0.00448 3.13551 3.13546 -0.00655 -0.00069 3.14049 3.13575 -0.00878 -0.00806 3.13060 -3.13114 0.01091 0.01301 -3.12812 -3.13813 0.00140 0.00102 3.14056 3.14020 0.01226 -0.00248 -3.13042 3.13740 0.00788 -0.00312 -3.13263 3.13868 -0.00304 -0.00082 3.14065 -3.14151 -0.00061 0.00019 3.14110 3.14103 -0.00152 -0.00069 3.13995 0.00563 -3.13723 3.13348 -0.00938 0.00557 -3.13555 3.13501 -0.00611 -0.00320 3.13791 3.13967 -0.00240 -0.00245 3.13961 3.13866 -0.00245 0.00027 -3.14140 -3.14063 0.00088 0.00073 -3.14136 -3.13988 0.00121 -0.00024 -3.14149 3.14143 0.00018 -0.00026 3.14099 -3.14134 -0.00010 -0.00002 -0.00003 0.00013 0.00000 0.00006 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00004 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00007 -0.00001 0.00014 0.00008 0.00005 -0.00002 0.00002 -0.00001 0.00000 0.00008 0.00005 0.00002 -0.00007 0.00004 -0.00001 0.00008 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00001 0.00003 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00004 -0.00001 -0.00004 0.00009 -0.00003 -0.00005 -0.00001 0.00005 -0.00005 0.00006 -0.00001 -0.00005 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00004 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00001 -0.00006 0.00007 0.00000 -0.00009 0.00009 -0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00197 0.00198 0.00206 0.00207 0.00018 -0.00024 0.00008 -0.00034 -0.00001 -0.00002 0.00009 0.00008 0.00009 0.00010 0.00016 0.00017 0.00055 0.00000 0.00049 -0.00007 -0.00001 0.00043 -0.00009 0.00035 -0.00088 -0.00027 -0.00079 -0.00017 0.00065 0.00018 0.00056 0.00009 -0.00002 0.00005 -0.00003 0.00004 0.00001 0.00003 0.00002 0.00004 -0.00043 -0.00038 0.00005 0.00010 0.00006 0.00006 0.00002 0.00002 -0.00004 0.00006 0.00001 0.00011 0.00003 0.00000 -0.00005 -0.00008 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00003 0.00001 -0.00012 0.00001 -0.00012 -0.00006 0.00004 -0.00017 -0.00007 -0.00006 -0.00011 0.00006 0.00001 0.00009 0.00014 -0.00002 0.00004 -0.00002 -0.00002 0.00009 0.00000 0.00011 0.00001 -0.00001 -0.00007 -0.00001 -0.00002 -0.00004 0.00005 0.00003 0.00002 0.00006 -0.00005 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00004 -0.00002 -0.00002 0.00002 0.00002 -0.00004 0.00001 0.00005 -0.00005 -0.00002 0.00004 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00000 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0.00002 0.00007 0.00000 0.00000 0.00003 0.00002 -0.00005 0.00008 -0.00002 -0.00006 0.00011 -0.00001 -0.00010 0.00000 0.00010 -0.00010 0.00005 0.00002 -0.00007 0.00005 -0.00002 -0.00003 0.00003 0.00001 -0.00004 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00006 -0.00002 -0.00004 0.00003 0.00005 -0.00008 0.00002 -0.00002 0.00000 0.00004 -0.00004 0.00000 0.00000 -0.00007 0.00007 -0.00002 -0.00009 0.00011 -0.00005 0.00003 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00003 0.00001 -0.00002 0.00000 0.00255 0.00260 0.00261 0.00266 0.00014 -0.00010 0.00008 -0.00016 -0.00018 -0.00018 -0.00011 -0.00011 -0.00016 -0.00016 0.00040 0.00041 0.00106 0.00066 0.00049 0.00009 0.00043 0.00067 0.00055 0.00079 -0.00132 -0.00087 -0.00146 -0.00101 0.00037 0.00038 0.00051 0.00051 -0.00001 0.00007 -0.00007 0.00001 0.00000 0.00005 0.00005 0.00011 -0.00088 -0.00109 -0.00089 -0.00109 0.00001 0.00006 0.00019 0.00025 0.00009 0.00026 -0.00012 0.00005 0.00002 0.00003 -0.00006 -0.00005 0.00001 -0.00001 -0.00004 -0.00006 0.00004 -0.00001 0.00004 -0.00002 -0.00006 -0.00001 -0.00004 0.00001 -0.00011 -0.00012 -0.00017 -0.00018 -0.00001 -0.00006 -0.00019 -0.00024 -0.00003 -0.00007 -0.00002 -0.00006 0.00010 0.00014 0.00014 0.00019 2.38663 2.37326 2.39618 2.76193 2.70179 2.67903 2.65412 2.66429 1.93707 2.85157 2.79360 2.63138 2.66616 2.66593 2.75610 2.08459 2.71455 2.70548 2.66740 2.06749 2.66798 2.06791 2.67220 2.06958 2.67168 2.06955 2.65558 2.07298 2.66099 2.06422 2.07022 2.67667 2.06918 2.67545 2.06990 2.07089 2.06739 2.04914 2.16665 2.25345 2.00698 2.02274 2.07896 1.98039 2.22383 2.08616 2.08581 2.11121 2.08649 2.14115 2.05555 2.16240 2.11744 2.00335 2.05567 2.21914 2.00838 2.40370 1.91773 1.96175 2.00391 2.21908 2.06020 2.08329 2.09397 2.10583 2.08332 2.09441 2.10539 2.09795 2.08794 2.09729 2.09784 2.08803 2.09732 2.11896 2.07660 2.08762 2.09780 2.07212 2.11326 2.09273 2.09530 2.09515 2.08872 2.09580 2.09867 2.10989 2.08262 2.09067 2.09080 2.09524 2.09714 -1.12473 2.01798 2.01803 -1.12244 -0.00023 -3.13922 3.14010 0.00111 0.00045 -3.13949 -3.13989 0.00335 -3.14082 -0.00083 -0.00407 3.13591 3.13652 -0.00589 -0.00019 3.14058 3.13618 -0.00810 -0.00751 3.13139 -3.13247 0.01003 0.01155 -3.12914 -3.13776 0.00178 0.00153 3.14107 3.14018 0.01232 -0.00254 -3.13041 3.13739 0.00794 -0.00306 -3.13252 3.13780 -0.00412 -0.00171 3.13956 -3.14151 -0.00054 0.00038 3.14135 3.14112 -0.00126 -0.00081 3.14000 0.00566 -3.13720 3.13342 -0.00943 0.00559 -3.13555 3.13497 -0.00617 -0.00316 3.13790 3.13970 -0.00242 -0.00251 3.13961 3.13862 -0.00244 0.00016 -3.14152 -3.14080 0.00070 0.00072 -3.14143 -3.14008 0.00097 -0.00028 -3.14156 3.14140 0.00012 -0.00016 3.14112 -3.14120 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000015 0.008307 0.001913 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.450983e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 8 9 10 7 8 9 9 10 24 8 10 11 13 14 12 23 17 18 15 25 16 26 19 27 19 28 20 29 21 30 31 22 32 22 33 34 1.263 1.2559 1.2679 1.4616 1.4296 1.4176 1.4045 1.4099 1.025 1.509 1.4783 1.3924 1.4108 1.4107 1.4585 1.1031 1.4365 1.4316 1.4115 1.0941 1.4118 1.0943 1.4141 1.0952 1.4138 1.0952 1.4053 1.097 1.4082 1.0924 1.0955 1.4164 1.095 1.4158 1.0953 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 9 9 10 8 8 10 4 4 13 1 1 4 2 2 4 3 3 5 6 6 12 11 11 17 7 7 15 7 7 16 13 13 19 14 14 19 12 12 20 12 12 21 15 15 16 17 17 22 18 18 22 20 20 21 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 9 10 24 24 10 11 11 13 14 14 4 6 6 4 5 5 5 6 6 12 23 23 17 18 18 15 25 25 16 26 26 19 27 27 19 28 28 20 29 29 21 30 30 16 31 31 22 32 32 22 33 33 21 34 34 118.4514 117.4059 124.1426 129.1085 114.993 115.8978 119.1092 113.4687 127.4219 119.5281 119.5026 120.9693 119.5443 122.6774 117.7781 123.8937 121.3216 114.7847 117.7795 127.1465 115.074 137.7213 109.877 112.4016 114.8166 127.1433 118.0401 119.3605 119.9769 120.6579 119.3636 119.9983 120.6344 120.2028 119.6316 120.1656 120.1947 119.6378 120.1675 121.4073 118.9845 119.6082 120.1963 118.7291 121.0747 119.9079 120.05 120.0421 119.6749 120.0786 120.2464 120.8882 119.3232 119.7885 119.7932 120.0496 120.1572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 7 7 9 9 7 7 8 8 10 10 24 24 9 9 24 24 10 10 11 11 8 8 11 11 8 8 10 10 4 4 14 14 4 4 13 13 6 6 23 23 11 11 18 18 11 11 17 17 7 7 25 25 7 7 26 26 13 13 27 27 14 14 28 28 12 12 29 29 12 12 30 30 17 17 32 32 18 18 33 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 13 14 13 14 1 6 1 6 2 5 2 5 2 4 2 4 3 6 3 6 1 4 1 4 3 5 3 5 12 23 12 23 15 25 15 25 16 26 16 26 17 18 17 18 20 29 20 29 21 30 21 30 19 27 19 27 19 28 19 28 16 31 16 31 15 31 15 31 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 -64.5885 115.4725 115.4754 -64.4636 -0.0213 -179.8586 179.9102 0.0729 0.0359 -179.8695 -179.8963 0.1984 -179.9467 -0.0387 -0.2565 179.6515 179.6485 -0.3752 -0.0393 179.937 179.6654 -0.5028 -0.4616 179.3702 -179.4013 0.625 0.7454 -179.2283 -179.8018 0.0804 0.0585 179.9406 179.9201 0.7022 -0.1418 -179.3597 179.7595 0.4515 -0.1786 -179.4865 179.8331 -0.1739 -0.047 179.9459 -179.9955 -0.0347 0.0109 179.9717 179.9679 -0.087 -0.0394 179.9057 0.3228 -179.7499 179.5353 -0.5375 0.3194 -179.6535 179.6228 -0.3501 -0.1835 179.7892 179.8896 -0.1376 -0.1405 179.8867 179.8322 -0.1406 0.0156 -179.9888 -179.945 0.0506 0.0418 -179.9869 -179.902 0.0693 -0.014 -179.994 179.9904 0.0105 -0.0147 179.9653 -179.9858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19349999999986 AuxInfo=1/0/N:22,19,20,21,15,16,17,18,13,14,11,12,7,6,10,8,9,5,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:34O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4;s1s4s6;s2s4s5;s3s5s6;s6;s11;s7;s7;s13;s14;s12;s12;s15s16;s17;s18;s20s21;s11;s5;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.622053 0.000000 4.759461 4.533139 0.000000 2.289847 2.334247 4.099323 0.000000 4.055706 2.287020 2.248474 2.413194 0.000000 2.376735 4.134254 2.413753 2.502830 2.456307 0.000000 2.750000 2.795340 5.560204 1.464871 3.748420 3.847962 0.000000 1.213278 3.640524 3.713816 1.433396 2.843357 1.490747 2.496249 0.000000 3.611291 1.210205 3.589265 1.432007 1.420687 2.925496 2.474171 2.527271 0.000000 3.683380 3.622862 1.212932 2.896033 1.426679 1.473492 4.359946 2.565803 2.545637 0.000000 2.745433 5.479792 2.992173 3.702909 3.730514 1.357328 4.903289 2.411833 4.272469 2.504927 0.000000 4.193520 6.554656 3.032376 5.038178 4.524498 2.552398 6.315489 3.836340 5.372486 3.125378 1.462018 0.000000 2.857017 3.920227 6.432040 2.475446 4.782077 4.460750 1.402976 3.044812 3.596368 5.222817 5.273251 6.703916 0.000000 3.884220 2.903675 6.296868 2.475444 4.347806 4.866205 1.403240 3.613852 3.013343 5.163023 5.993237 7.374519 2.446625 0.000000 4.035093 4.847389 7.791784 3.750281 6.049309 5.826302 2.410797 4.376529 4.764128 6.579938 6.601028 8.043141 1.397168 2.807276 0.000000 4.812899 4.074399 7.681453 3.750176 5.714275 6.140236 2.410915 4.787396 4.343446 6.532896 7.185405 8.606235 2.807430 1.396951 2.423534 0.000000 4.933199 7.627391 4.231451 6.034040 5.677347 3.673005 7.216976 4.782729 6.458816 4.337565 2.459340 1.412060 7.375049 8.392545 8.677016 9.550244 0.000000 5.151425 6.854847 2.693516 5.656556 4.655009 3.206429 7.022316 4.619566 5.731492 3.249746 2.516886 1.403372 7.627343 7.914784 8.976904 9.221414 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AuxInfo=1/0/N:22,19,20,21,15,16,17,18,13,14,11,12,7,6,10,8,9,5,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:34O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4;s1s4s6;s2s4s5;s3s5s6;s6;s11;s7;s7;s13;s14;s12;s12;s15s16;s17;s18;s20s21;s11;s5;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.688215 0.000000 4.874630 4.607991 0.000000 2.327963 2.360649 4.154922 0.000000 4.072255 2.320283 2.293884 2.377300 0.000000 2.435178 4.187741 2.461059 2.516265 2.437214 0.000000 2.754965 2.802360 5.614468 1.461554 3.714328 3.856066 0.000000 1.262965 3.671802 3.780635 1.429592 2.810274 1.509000 2.484097 0.000000 3.643258 1.255900 3.636585 1.417633 1.404477 2.932980 2.460330 2.515618 0.000000 3.743378 3.657683 1.267920 2.894577 1.409933 1.478329 4.355916 2.575461 2.541392 0.000000 2.753761 5.573160 3.091595 3.730089 3.770382 1.392396 4.910786 2.426807 4.317312 2.574091 0.000000 4.155523 6.790736 3.346464 5.132848 4.748333 2.659125 6.360471 3.877465 5.549380 3.375356 1.458467 0.000000 3.029423 3.799826 6.445725 2.481752 4.683213 4.543065 1.410829 3.133145 3.508939 5.203302 5.419401 6.854267 0.000000 3.752958 3.072942 6.408594 2.481344 4.406293 4.820215 1.410729 3.530644 3.106214 5.192577 5.880779 7.305453 2.455387 0.000000 4.157264 4.759032 7.831124 3.772320 5.983824 5.907087 2.436327 4.450975 4.714393 6.581446 6.725489 8.161918 1.411537 2.828919 0.000000 4.712330 4.200098 7.800758 3.772327 5.769332 6.123679 2.436527 4.740248 4.422263 6.573216 7.103853 8.545695 2.829078 1.411824 2.447848 0.000000 4.667273 8.005709 4.782259 6.127643 6.086989 3.818108 7.193610 4.752304 6.750680 4.752918 2.439109 1.436479 7.539169 8.135490 8.750025 9.270504 0.000000 5.333592 7.115802 2.904434 5.856166 4.867159 3.359336 7.214875 4.800233 5.945781 3.468263 2.588081 1.431625 7.813345 8.122181 9.176565 9.441960 2.458963 0.000000 4.880736 4.925939 8.427102 4.276199 6.442742 6.584487 2.814646 5.114987 5.086017 7.170364 7.471040 8.926630 2.449528 2.449454 1.414052 1.413793 9.547849 9.915059 0.000000 6.071871 9.257707 5.617037 7.479878 7.221106 5.089905 8.584859 6.128202 8.010256 5.834820 3.754991 2.478340 8.931150 9.515393 10.144909 10.664603 1.405273 2.842509 10.952487 0.000000 6.592534 8.500769 4.136355 7.257219 6.227648 4.751048 8.600728 6.161550 7.344522 4.844380 3.845299 2.461780 9.161356 9.502522 10.512651 10.812415 2.815609 1.408158 11.272065 2.450183 0.000000 6.913229 9.479806 5.354807 7.974314 7.283606 5.472415 9.215259 6.731740 8.271398 5.874613 4.307361 2.855098 9.666158 10.135042 10.956533 11.373821 2.439664 2.456450 11.750225 1.416433 1.415750 0.000000 2.172458 5.953433 4.148722 3.821023 4.471533 2.049421 4.741691 2.393670 4.721281 3.463688 1.103124 2.137821 5.082950 5.713955 6.281680 6.804077 2.497968 3.492258 7.051521 3.903240 4.594768 4.766828 0.000000 5.096509 2.494587 2.456709 3.290140 1.025047 3.359108 4.512040 3.834998 2.059079 2.073912 4.618053 5.426506 5.486537 5.068424 6.731766 6.394872 6.821372 5.303879 7.123167 7.858280 6.585758 7.759046 5.408467 0.000000 2.889557 4.179131 6.184279 2.697377 4.664296 4.278047 2.174840 3.022225 3.708357 5.001997 5.036726 6.405624 1.094080 3.443067 2.182749 3.923091 7.049177 7.368158 3.444727 8.408594 8.674958 9.143341 4.699657 5.490336 0.000000 4.136201 2.924789 6.115322 2.697196 4.155487 4.789151 2.175162 3.723319 3.000259 4.982438 5.888697 7.241441 3.443443 1.094299 3.923163 2.182941 8.147237 7.942209 3.444690 9.483911 9.307297 10.008878 5.852212 4.719413 4.341009 0.000000 4.773799 5.662118 8.569339 4.651824 6.814180 6.608490 3.428389 5.189120 5.602071 7.342752 7.321768 8.717148 2.172662 3.924084 1.095170 3.441567 9.209441 9.773041 2.180668 10.579870 11.071318 11.444438 6.807967 7.563096 2.510934 5.018322 0.000000 5.617291 4.810697 8.519740 4.651735 6.476338 6.950553 3.428570 5.626701 5.160409 7.329486 7.932426 9.348991 3.924225 2.172975 3.441607 1.095156 10.075336 10.213142 2.180444 11.453717 11.573844 12.147610 7.649753 7.023160 5.018234 2.511032 4.348777 0.000000 4.197147 8.072934 5.421462 5.994084 6.375585 3.967646 6.881737 4.568217 6.824916 5.150200 2.605760 2.189510 7.110225 7.813880 8.222133 8.839676 1.096966 3.452165 9.024389 2.168264 3.912573 3.433087 2.174909 7.213285 6.633678 7.921591 8.623954 9.650476 0.000000 5.420931 6.429156 1.955394 5.490766 4.120310 3.145092 6.919379 4.653592 5.335784 2.794663 2.844697 2.178568 7.614300 7.788173 9.006041 9.154229 3.446906 1.092352 9.698743 3.934816 2.182669 3.450834 3.904873 4.409598 7.218994 7.543129 9.657949 9.902792 4.351842 0.000000 5.867382 5.910398 9.522128 5.371707 7.521773 7.663430 3.910154 6.183029 6.153167 8.265825 8.511290 9.961998 3.441576 3.441521 2.179708 2.179391 10.525771 10.981723 1.095508 11.926951 12.329226 12.768848 8.038322 8.175873 4.350549 4.350447 2.512959 2.512595 9.949648 10.785553 0.000000 6.664499 10.174427 6.690670 8.282157 8.210513 5.987221 9.291941 6.888428 8.920086 6.843543 4.610762 3.468196 9.553861 10.213250 10.696979 11.291750 2.171656 3.937465 11.514984 1.094956 3.444570 2.183502 4.551153 8.888838 9.018239 10.227259 11.070550 12.076497 2.496034 5.029767 12.445507 0.000000 7.496865 8.931684 4.379214 7.929031 6.616494 5.476289 9.324349 6.946928 7.843690 5.302965 4.745829 3.450617 9.939512 10.198440 11.316048 11.545106 3.910948 2.166433 12.056469 3.441937 1.095342 2.178286 5.585213 6.816686 9.461507 9.941513 11.899233 12.284666 5.007913 2.508484 13.129425 4.349334 0.000000 7.990824 10.533790 6.299172 9.066841 8.310230 6.561289 10.311097 7.827523 9.336132 6.905876 5.402739 3.950954 10.751908 11.224563 12.037414 12.462918 3.433270 3.446732 12.838324 2.182144 2.182684 1.095866 5.833766 8.734835 10.211703 11.082642 12.507322 13.228490 4.338546 4.354716 13.852224 2.516740 2.510453 0.000000 0.7081794 0.1345128 0.1168534 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= 232 232 232 232 232 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10227 LenP2D= 32832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.64D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 232 232 232 232 232 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -988.454325224947 -987.945703129263 0.508622095685 -988.637853626871 -0.692150497609 -988.933718879401 -0.295865252530 -988.934106083490 -0.000387204088 -988.939029585496 -0.004923502006 -988.939399001876 -0.000369416380 -988.939457520972 -0.000058519096 -988.939473826863 -0.000016305892 -988.939476246886 -0.000002420023 -988.939504055623 -0.000027808737 -988.939508385908 -0.000004330286 -988.939506313877 0.000002072032 -988.939508906022 -0.000002592145 -988.939508929296 -0.000000023274 -988.939508930614 -0.000000001318 -988.939508930737 -0.000000000123 -988.939508930809 -0.000000000072 -988.939508931 18 9.851909566419e+02 -5.563906142708e+03 1.961108197816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.79124156e-01 -4.63610053e-01 -1.19660323e-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 8 8 8 7 7 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 -0.009635492 -0.070401599 0.003306839 -0.051517397 0.041748740 -0.006165728 0.065395689 0.033824759 0.008364374 0.001161087 0.008241258 0.000498781 -0.007833433 -0.015630131 -0.001726984 -0.016622885 0.009525482 0.005451704 0.014578056 0.005606523 0.000297911 0.001481789 0.057493242 -0.003510189 0.051024919 -0.033025853 0.004971518 -0.060053868 -0.008261174 -0.008966496 0.016690229 -0.019884834 -0.002973773 -0.010574788 -0.002402560 -0.000861290 0.005438292 -0.000448226 -0.003121034 0.003920405 0.003840169 0.003104110 -0.002091220 -0.007434358 -0.007122921 -0.007293770 0.003806308 0.006757634 -0.002619903 -0.007348406 -0.002055633 0.001543772 0.010227489 0.012069394 -0.009611750 -0.003506739 -0.000063946 0.006688727 -0.004856956 -0.007980212 0.000736339 0.006779243 0.008810305 0.011938228 -0.000311518 -0.003036581 -0.004037752 0.009140183 -0.002845066 -0.000917393 -0.008607299 0.000416967 0.001580698 0.000115704 -0.001331233 0.001309529 0.001133958 0.001510883 -0.000899867 -0.002702369 -0.002565263 -0.002567313 0.001346183 0.002373032 -0.002674119 -0.002885953 -0.001898278 0.002388376 -0.003277917 -0.001080197 -0.004366353 -0.001672745 -0.000113825 0.001922716 -0.002189762 -0.002782739 0.001615237 0.001795872 0.002395092 0.003903214 0.000223286 -0.000127159 0.070401599 0.016878016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -988.961646749520 -988.961737785586 -0.000091036066 -988.961738568250 -0.000000782665 -988.961935393528 -0.000196825277 -988.961938779787 -0.000003386259 -988.961936743882 0.000002035905 -988.961939238072 -0.000002494190 -988.961939340716 -0.000000102645 -988.961939342694 -0.000000001978 -988.961939342966 -0.000000000271 -988.961939343006 -0.000000000040 -988.961939343044 -0.000000000038 -988.961939343 12 9.841992638120e+02 -5.516561272893e+03 1.937984151439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.767660 -18.765910 -18.762237 -14.076118 -14.065139 -10.061641 -10.040887 -10.034893 -9.958776 -9.953878 -9.953361 -9.944328 -9.933689 -9.932552 -9.927995 -9.924567 -9.919032 -9.916860 -9.916717 -9.914274 -9.914041 -9.913840 -1.006130 -0.977954 -0.974653 -0.893704 -0.864781 -0.802912 -0.782108 -0.760383 -0.710570 -0.695162 -0.688218 -0.685408 -0.643662 -0.614656 -0.607579 -0.574428 -0.565947 -0.558628 -0.543814 -0.519117 -0.507577 -0.476110 -0.472760 -0.448693 -0.441548 -0.435413 -0.425111 -0.412710 -0.409550 -0.398272 -0.396961 -0.391769 -0.384742 -0.382620 -0.378057 -0.376341 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0.64015 0.93391 0.96955 0.66572 -0.08305 0.14888 0.19316 1.17436 0.81387 0.75426 0.44756 0.90013 0.91866 0.78427 -0.13443 -0.26526 0.20185 1.17439 0.81403 0.75702 0.53218 0.90885 0.79374 0.90928 0.10200 0.18514 0.16005 1.17439 0.81404 0.75677 0.53130 0.89663 0.80004 0.91542 0.07080 0.19984 0.17080 1.17441 0.81414 0.75592 0.52736 0.88771 0.79545 0.92272 0.01722 0.21586 0.10582 1.17441 0.81415 0.75611 0.52580 0.89686 0.79014 0.91876 0.07965 0.17809 0.08249 1.17444 0.81395 0.75816 0.56228 0.93649 0.92091 0.73452 0.09708 0.14460 0.24010 1.17443 0.81389 0.76026 0.59056 0.92673 0.96244 0.70714 0.02171 0.18414 0.21307 1.17443 0.81416 0.75677 0.53713 0.91242 0.79080 0.89678 0.14933 0.20853 -0.00601 1.17440 0.81413 0.75361 0.54273 0.91963 0.93232 0.75959 0.00801 0.10278 0.23587 1.17441 0.81409 0.75509 0.53685 0.92903 0.92565 0.75267 0.03943 0.07767 0.24053 1.17446 0.81411 0.76128 0.54153 0.94726 0.91179 0.72654 0.14191 -0.02390 0.22333 0.50559 0.24231 0.48054 0.15359 0.51387 0.23904 0.51343 0.24100 0.51536 0.25490 0.51531 0.25467 0.51483 0.24656 0.50122 0.16796 0.51549 0.25344 0.51505 0.24770 0.51475 0.24870 0.51493 0.24806 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 O O O N N 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 -0.225435 -0.214116 -0.273327 -0.360937 -0.394001 0.049956 0.511025 0.115975 0.159814 0.140713 -0.218252 0.404729 -0.336683 -0.330033 -0.216620 -0.216454 -0.382540 -0.354361 -0.234341 -0.243063 -0.245421 -0.218312 0.252100 0.365873 0.247086 0.245570 0.229734 0.230011 0.238602 0.330824 0.231069 0.237245 0.236554 0.237017 0.00000 1.03811032e+00 -7.50420102e-01 -1.07781555e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6386 -1.9074 -0.2740 3.2673 -100.4503 -130.5507 -122.4713 1.4804 -1.0748 2.3727 17.3738 -12.7266 -4.6472 1.4804 -1.0748 2.3727 103.3923 -34.8914 -9.2169 45.9901 -105.1156 -1.8089 -38.1326 -9.1796 -9.3674 -1.3588 -8165.5319 -1595.5735 -380.5950 282.6273 -56.7798 0.4368 -139.1628 -3.5775 -141.1576 -1913.4437 -1717.4100 -342.2457 14.4043 6.1460 52.4178 0 -988.9619393 6.283E-9 2.759E-5 12.9169958,-9.4619115,-3.4550843,1.1006186,-0.7990661,1.7640741 C01 [X(C17H12N2O3)] 1.0381103 -0.7504201 -0.1077816 @ -0.000003705 0.000017960 -0.000002552 0.000016094 -0.000019894 -0.000020677 0.000112805 0.000056738 0.000052191 -0.000025921 0.000040784 -0.000012753 0.000037836 -0.000042722 -0.000034023 -0.000067824 0.000035998 0.000023648 0.000025515 0.000011987 0.000024573 0.000049894 -0.000093019 0.000016769 -0.000053495 0.000035801 0.000046235 -0.000101294 -0.000016928 -0.000064844 0.000000794 -0.000031195 -0.000026320 0.000030019 -0.000027322 0.000023592 -0.000019728 -0.000013091 -0.000004438 0.000003245 0.000009251 -0.000011756 0.000012492 0.000001890 -0.000007095 -0.000003123 0.000002683 0.000000440 -0.000015114 0.000003761 0.000017896 0.000006315 0.000036258 -0.000012706 -0.000010960 -0.000005655 0.000007715 0.000001890 0.000008628 -0.000003281 -0.000018612 0.000025151 0.000008485 0.000008600 -0.000024512 -0.000008278 0.000012178 0.000000916 -0.000014326 0.000005699 0.000009019 -0.000004309 0.000001810 -0.000001312 -0.000000953 -0.000002085 0.000005399 0.000003546 -0.000001222 -0.000003127 0.000000734 -0.000001170 0.000005232 0.000004321 -0.000008136 -0.000000002 -0.000001662 0.000004135 -0.000014294 -0.000006718 -0.000003533 0.000000691 0.000002952 0.000003685 -0.000007310 0.000005503 0.000002763 -0.000001831 -0.000009703 0.000000150 -0.000005933 0.000007793 280.19349999999986 AuxInfo=1/0/N:22,19,20,21,15,16,17,18,13,14,11,12,7,6,10,8,9,5,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:34O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4;s1s4s6;s2s4s5;s3s5s6;s6;s11;s7;s7;s13;s14;s12;s12;s15s16;s17;s18;s20s21;s11;s5;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000257138 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.19349999999986 0 1 AuxInfo=1/0/N:22,19,20,21,15,16,17,18,13,14,11,12,7,6,10,8,9,5,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:34O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4;s1s4s6;s2s4s5;s3s5s6;s6;s11;s7;s7;s13;s14;s12;s12;s15s16;s17;s18;s20s21;s11;s5;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7995.inp" -scrdir="/scratch/" chk=000257138-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257138 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000147 0.000042 0.033920 0.009408 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.302616e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1605.4159037655 244 576 244 76 76 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 34 34 34 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 0 280.19349999999986 AuxInfo=1/0/N:22,19,20,21,15,16,17,18,13,14,11,12,7,6,10,8,9,5,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:34O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4;s1s4s6;s2s4s5;s3s5s6;s6;s11;s7;s7;s13;s14;s12;s12;s15s16;s17;s18;s20s21;s11;s5;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.688215 0.000000 4.874631 4.607991 0.000000 2.327963 2.360649 4.154922 0.000000 4.072255 2.320284 2.293883 2.377300 0.000000 2.435178 4.187741 2.461060 2.516264 2.437214 0.000000 2.754964 2.802360 5.614468 1.461554 3.714328 3.856066 0.000000 1.262965 3.671802 3.780636 1.429592 2.810275 1.509000 2.484096 0.000000 3.643258 1.255899 3.636585 1.417633 1.404477 2.932980 2.460330 2.515619 0.000000 3.743378 3.657683 1.267920 2.894577 1.409933 1.478329 4.355916 2.575460 2.541393 0.000000 2.753761 5.573160 3.091595 3.730089 3.770382 1.392396 4.910785 2.426807 4.317312 2.574090 0.000000 4.155524 6.790736 3.346464 5.132847 4.748333 2.659125 6.360471 3.877465 5.549380 3.375356 1.458468 0.000000 3.029423 3.799826 6.445725 2.481752 4.683213 4.543065 1.410828 3.133144 3.508939 5.203302 5.419401 6.854266 0.000000 3.752957 3.072942 6.408594 2.481345 4.406294 4.820215 1.410729 3.530644 3.106214 5.192577 5.880779 7.305453 2.455386 0.000000 4.157264 4.759032 7.831124 3.772321 5.983825 5.907087 2.436328 4.450975 4.714394 6.581446 6.725489 8.161918 1.411537 2.828919 0.000000 4.712329 4.200098 7.800758 3.772327 5.769333 6.123678 2.436527 4.740248 4.422263 6.573216 7.103853 8.545694 2.829077 1.411824 2.447848 0.000000 4.667274 8.005709 4.782260 6.127643 6.086989 3.818109 7.193610 4.752305 6.750680 4.752918 2.439110 1.436480 7.539169 8.135490 8.750025 9.270504 0.000000 5.333593 7.115803 2.904435 5.856166 4.867159 3.359336 7.214875 4.800233 5.945782 3.468263 2.588081 1.431625 7.813346 8.122181 9.176565 9.441960 2.458963 0.000000 4.880735 4.925939 8.427103 4.276200 6.442743 6.584487 2.814647 5.114987 5.086018 7.170364 7.471040 8.926630 2.449528 2.449454 1.414052 1.413794 9.547849 9.915059 0.000000 6.071871 9.257707 5.617036 7.479877 7.221105 5.089905 8.584859 6.128202 8.010256 5.834820 3.754991 2.478340 8.931150 9.515393 10.144909 10.664603 1.405273 2.842508 10.952487 0.000000 6.592534 8.500768 4.136355 7.257218 6.227648 4.751048 8.600728 6.161549 7.344522 4.844380 3.845299 2.461780 9.161356 9.502522 10.512651 10.812415 2.815609 1.408157 11.272065 2.450183 0.000000 6.913229 9.479806 5.354807 7.974313 7.283605 5.472416 9.215259 6.731740 8.271399 5.874613 4.307361 2.855098 9.666158 10.135041 10.956533 11.373820 2.439664 2.456449 11.750225 1.416433 1.415751 0.000000 2.172458 5.953433 4.148723 3.821023 4.471533 2.049421 4.741691 2.393670 4.721282 3.463688 1.103124 2.137821 5.082950 5.713955 6.281680 6.804077 2.497968 3.492258 7.051521 3.903240 4.594768 4.766828 0.000000 5.096509 2.494587 2.456709 3.290140 1.025047 3.359108 4.512040 3.834998 2.059079 2.073912 4.618052 5.426506 5.486537 5.068424 6.731766 6.394872 6.821372 5.303879 7.123168 7.858280 6.585758 7.759045 5.408467 0.000000 2.889557 4.179131 6.184280 2.697377 4.664296 4.278047 2.174840 3.022226 3.708357 5.001997 5.036726 6.405625 1.094080 3.443066 2.182748 3.923091 7.049177 7.368159 3.444727 8.408595 8.674958 9.143342 4.699658 5.490336 0.000000 4.136201 2.924789 6.115322 2.697197 4.155488 4.789151 2.175162 3.723319 3.000259 4.982438 5.888697 7.241441 3.443442 1.094299 3.923163 2.182940 8.147237 7.942210 3.444690 9.483911 9.307297 10.008878 5.852212 4.719413 4.341009 0.000000 4.773798 5.662118 8.569339 4.651824 6.814181 6.608490 3.428389 5.189120 5.602071 7.342752 7.321768 8.717147 2.172662 3.924084 1.095170 3.441568 9.209441 9.773041 2.180668 10.579870 11.071318 11.444438 6.807967 7.563096 2.510933 5.018322 0.000000 5.617291 4.810697 8.519740 4.651735 6.476338 6.950552 3.428571 5.626701 5.160409 7.329486 7.932426 9.348991 3.924225 2.172975 3.441607 1.095156 10.075336 10.213142 2.180444 11.453717 11.573844 12.147610 7.649754 7.023160 5.018234 2.511032 4.348777 0.000000 4.197148 8.072934 5.421462 5.994084 6.375585 3.967646 6.881736 4.568217 6.824916 5.150200 2.605760 2.189510 7.110225 7.813880 8.222133 8.839676 1.096965 3.452165 9.024389 2.168264 3.912573 3.433087 2.174908 7.213284 6.633679 7.921590 8.623953 9.650476 0.000000 5.420931 6.429155 1.955393 5.490765 4.120310 3.145092 6.919378 4.653591 5.335784 2.794663 2.844696 2.178568 7.614299 7.788172 9.006041 9.154228 3.446906 1.092353 9.698743 3.934816 2.182669 3.450834 3.904873 4.409598 7.218994 7.543129 9.657948 9.902792 4.351842 0.000000 5.867382 5.910398 9.522129 5.371708 7.521774 7.663430 3.910155 6.183029 6.153167 8.265825 8.511290 9.961998 3.441576 3.441522 2.179709 2.179391 10.525772 10.981723 1.095508 11.926951 12.329227 12.768848 8.038322 8.175874 4.350549 4.350447 2.512960 2.512595 9.949648 10.785553 0.000000 6.664499 10.174426 6.690670 8.282156 8.210512 5.987221 9.291940 6.888428 8.920086 6.843542 4.610761 3.468195 9.553860 10.213249 10.696979 11.291749 2.171655 3.937464 11.514984 1.094956 3.444570 2.183502 4.551152 8.888838 9.018239 10.227258 11.070549 12.076497 2.496033 5.029766 12.445507 0.000000 7.496866 8.931684 4.379214 7.929030 6.616494 5.476290 9.324349 6.946928 7.843690 5.302965 4.745829 3.450618 9.939512 10.198440 11.316049 11.545106 3.910948 2.166433 12.056470 3.441938 1.095342 2.178287 5.585214 6.816686 9.461507 9.941513 11.899233 12.284666 5.007913 2.508484 13.129426 4.349334 0.000000 7.990825 10.533791 6.299172 9.066841 8.310230 6.561290 10.311098 7.827523 9.336133 6.905876 5.402739 3.950955 10.751909 11.224563 12.037415 12.462918 3.433270 3.446732 12.838325 2.182144 2.182685 1.095866 5.833766 8.734836 10.211704 11.082643 12.507322 13.228491 4.338546 4.354717 13.852225 2.516740 2.510454 0.000000 C17H12N2O3 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 0 280.19349999999986 AuxInfo=1/0/N:22,19,20,21,15,16,17,18,13,14,11,12,7,6,10,8,9,5,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:34O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4;s1s4s6;s2s4s5;s3s5s6;s6;s11;s7;s7;s13;s14;s12;s12;s15s16;s17;s18;s20s21;s11;s5;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7081793 0.1345128 0.1168534 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= 12246 NPrTT= 64044 LenC2= 10227 LenP2D= 32832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.64D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 232 232 232 232 232 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -988.483309859084 -987.806737629135 0.676572229949 -988.566532661240 -0.759795032105 -988.957489666161 -0.390957004921 -988.954747637783 0.002742028378 -988.955531981663 -0.000784343880 -988.961772201087 -0.006240219424 -988.961897718447 -0.000125517360 -988.961911020231 -0.000013301784 -988.961907874101 0.000003146131 -988.961910701909 -0.000002827808 -988.961907864539 0.000002837369 -988.961912157302 -0.000004292762 -988.961912255362 -0.000000098060 -988.961912256278 -0.000000000916 -988.961912256416 -0.000000000138 -988.961912256456 -0.000000000040 -988.961912256 17 9.841994644663e+02 -5.516561691609e+03 1.937984411121e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200554 IEndB= 200554 NGot= 402653184 MDV= 402529051 LenX= 402529051 LenY= 402469074 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 1.18D+03 2.33D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 2.53D+02 2.88D+00. 102 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 1.15D+00 1.38D-01. 102 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 8.34D-04 2.63D-03. 88 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 2.75D-07 4.58D-05. 19 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 2.97D-11 5.39D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 4.77D-15 5.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 518 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.257 -15.657 197.497 -3.927 7.584 110.333 722.458 -51.817 445.441 -12.221 21.752 201.999 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3931.200S 2018-02-23T09:49:20.000+01:00 -18.76766 -18.76591 -18.76223 -14.07611 -14.06515 -10.06163 -10.04088 -10.03489 -9.95877 -9.95387 -9.95336 -9.94433 -9.93369 -9.93255 -9.92799 -9.92456 -9.91903 -9.91685 -9.91672 -9.91427 -9.91404 -9.91384 -1.00613 -0.97795 -0.97465 -0.89370 -0.86478 -0.80291 -0.78209 -0.76038 -0.71057 -0.69516 -0.68822 -0.68541 -0.64366 -0.61465 -0.60758 -0.57443 -0.56595 -0.55863 -0.54381 -0.51911 -0.50757 -0.47610 -0.47275 -0.44869 -0.44154 -0.43541 -0.42511 -0.41271 -0.40955 -0.39827 -0.39696 -0.39177 -0.38475 -0.38262 -0.37806 -0.37634 -0.37241 -0.35650 -0.35191 -0.33310 -0.33079 -0.32480 -0.31556 -0.31288 -0.29093 -0.26321 -0.25945 -0.25749 -0.24741 -0.24661 -0.23519 -0.23081 -0.22897 -0.21868 -0.13634 -0.06368 -0.05663 -0.05507 -0.04537 -0.04303 -0.01808 0.05652 0.06034 0.07459 0.08717 0.09005 0.09349 0.09474 0.11161 0.11691 0.12393 0.12658 0.13365 0.13556 0.13964 0.14111 0.15159 0.15933 0.17351 0.17467 0.17765 0.18144 0.19270 0.20477 0.21059 0.21461 0.21534 0.22605 0.23675 0.24975 0.25380 0.25888 0.26604 0.26927 0.27211 0.27847 0.28419 0.28770 0.29169 0.29919 0.30929 0.31089 0.31860 0.32776 0.33640 0.34115 0.34448 0.34533 0.35053 0.35908 0.36192 0.36980 0.37438 0.37590 0.37949 0.38002 0.39077 0.39430 0.39501 0.39817 0.40755 0.40968 0.42218 0.42370 0.42885 0.43032 0.43916 0.44451 0.45959 0.46632 0.46847 0.47828 0.48048 0.48911 0.50418 0.51304 0.52202 0.54246 0.55868 0.57450 0.57924 0.59468 0.59767 0.60892 0.61854 0.62207 0.63418 0.63842 0.64703 0.65578 0.66731 0.67872 0.70195 0.71879 0.72479 0.73727 0.76304 0.77101 0.78082 0.80285 0.82729 0.83295 0.85402 0.86463 0.89040 0.89264 0.90572 0.91557 0.92080 0.92723 0.94281 0.94609 0.96101 0.96554 0.98225 1.00420 1.03482 1.03933 1.04376 1.05842 1.08742 1.10783 1.11545 1.13286 1.15074 1.16525 1.18934 1.22398 1.24173 1.27266 1.32988 1.36615 1.39099 1.42688 1.47121 1.47791 1.50439 1.68863 1.71144 1.77944 22.23923 22.33831 22.38020 22.43843 22.52337 22.52569 22.53980 22.54104 22.55586 22.58553 22.62636 22.64843 22.66544 22.67071 22.75024 22.76087 22.76554 31.44993 31.51899 41.53081 41.53885 41.56751 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 O O O N N 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 -0.225425 -0.214166 -0.273366 -0.361207 -0.394120 0.049800 0.511097 0.116073 0.160166 0.140807 -0.218177 0.404632 -0.336825 -0.329987 -0.216548 -0.216512 -0.382535 -0.354318 -0.234335 -0.243020 -0.245455 -0.218331 0.252111 0.365889 0.247157 0.245561 0.229709 0.230020 0.238618 0.330824 0.231051 0.237232 0.236555 0.237025 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 O O O N N C C C C C C C C C C C C C C C C C -0.225425 -0.214166 -0.273366 -0.361207 -0.028232 0.049800 0.511097 0.116073 0.160166 0.140807 0.033934 0.404632 -0.089668 -0.084426 0.013161 0.013509 -0.143918 -0.023494 -0.003284 -0.005788 -0.008901 0.018695 0.00000 1.04891936e+00 -7.40303808e-01 6.35374035e-02 3.95256717e+02 -1.56569268e+01 1.97496918e+02 -3.92713142e+00 7.58381984e+00 1.10333054e+02 -7.7434 -0.0008 0.0003 0.0004 1.9731 5.8700 23.4603 31.2676 36.0120 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3593 31.2296 35.9799 61.6981 63.3982 102.0706 131.2182 145.5830 158.0417 197.2002 251.3572 253.1427 262.7444 282.8323 370.4985 391.2663 406.2116 408.8390 416.7001 440.4730 495.0455 505.7985 516.7668 539.7582 591.8900 609.1754 613.0312 617.5879 654.6068 689.0840 695.8485 698.8355 711.9940 742.1511 750.7953 776.7825 781.3884 781.9765 790.8666 839.2948 864.1732 899.4152 918.7969 952.5624 969.9740 987.5918 991.6887 994.2371 997.7388 1015.6209 1016.8234 1029.5129 1033.3374 1041.7321 1074.4780 1086.0017 1101.5972 1164.0268 1173.2347 1176.2992 1183.6147 1202.4434 1212.0002 1233.7108 1297.2413 1316.8574 1343.4725 1355.2185 1372.2488 1385.7283 1385.9194 1425.1076 1440.3134 1448.9520 1480.0419 1481.2757 1547.4437 1564.2465 1584.4073 1603.5918 1608.5455 1610.3260 1631.3964 1656.2522 3063.7633 3125.7790 3132.0824 3134.8880 3143.6168 3150.2993 3155.7493 3163.9152 3165.9718 3171.1532 3174.8478 3525.6954 6.0951 4.3418 5.5250 6.5673 5.6319 5.6584 6.1776 6.7762 8.8439 6.0956 6.8999 5.2650 7.0155 6.1645 3.7444 12.1070 2.8058 3.2064 13.6642 6.2368 5.5295 2.9237 4.8978 7.9176 6.6322 11.0135 6.4580 6.7053 3.1609 3.6340 1.8000 2.1675 5.7239 3.3922 2.0300 2.7858 2.0580 3.5408 4.5179 1.2538 1.2479 3.7987 1.6596 1.3557 1.3998 6.2195 6.1364 1.3273 1.3762 3.4550 1.4876 2.1668 1.3378 2.4204 2.5110 1.7776 2.4919 4.9379 1.0524 1.1120 1.1251 1.3932 2.1914 4.0622 2.5296 1.3270 1.5550 6.4302 1.9290 6.6070 7.3569 2.2656 2.2461 1.9832 2.0602 2.3580 9.3374 6.0346 7.3694 6.5571 6.1525 6.1598 5.3261 7.9489 1.0854 1.0874 1.0852 1.0883 1.0890 1.0932 1.0934 1.0967 1.0970 1.1005 1.1012 1.0768 0.0020 0.0025 0.0042 0.0147 0.0133 0.0347 0.0627 0.0846 0.1301 0.1397 0.2568 0.1988 0.2853 0.2905 0.3028 1.0920 0.2728 0.3158 1.3979 0.7129 0.7984 0.4407 0.7706 1.3591 1.3690 2.4080 1.4299 1.5068 0.7980 1.0167 0.5135 0.6237 1.7096 1.1008 0.6742 0.9904 0.7403 1.2757 1.6649 0.5204 0.5491 1.8105 0.8254 0.7248 0.7760 3.5741 3.5556 0.7731 0.8071 2.0997 0.9062 1.3531 0.8416 1.5475 1.7080 1.2352 1.7817 3.9421 0.8535 0.9066 0.9287 1.1868 1.8966 3.6428 2.5081 1.3558 1.6536 6.9582 2.1402 7.4749 8.3257 2.7110 2.7453 2.4532 2.6590 3.0484 13.1737 8.6998 10.8998 9.9346 9.3793 9.4112 8.3518 12.8473 6.0028 6.2599 6.2722 6.3016 6.3405 6.3925 6.4158 6.4680 6.4786 6.5207 6.5400 7.8865 1.0841 0.1549 0.2712 0.1576 1.3437 0.1495 0.1985 1.4160 6.7372 0.6975 6.3711 1.4051 10.8311 5.3504 0.8235 17.5478 0.1911 0.0284 1.2093 0.1894 8.8079 16.2106 40.6820 80.5425 6.5717 1.0923 0.3332 2.3904 12.3724 2.2927 41.3618 60.7927 6.4734 13.9994 57.0269 6.6312 45.0354 20.2623 79.0557 0.0676 0.6333 12.2777 6.0371 1.2699 0.2419 1.4324 4.1276 0.2388 2.4284 10.1115 7.7988 2.7139 3.9925 5.4484 11.1278 18.5400 8.2281 127.8359 0.0798 4.4362 7.7839 158.3933 43.7823 27.8884 187.0619 4.0365 32.0113 589.5252 3.9547 5.9726 7.7073 85.9886 9.0944 184.5979 13.3043 37.1080 317.7577 129.6826 338.9814 13.0772 25.6771 47.9118 545.3755 193.9295 1.3425 2.0326 0.0547 2.8387 7.3306 25.3933 35.6764 0.1842 17.4901 83.1900 6.7252 81.0801 8 8 8 7 7 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 0.00 0.02 0.28 0.00 0.00 -0.10 0.00 0.01 0.13 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.01 0.13 0.00 0.00 0.00 0.00 0.01 0.17 0.00 0.00 -0.01 0.00 0.01 0.10 0.00 0.01 0.11 0.00 0.00 0.02 0.10 -0.09 0.04 -0.11 0.09 -0.10 0.10 -0.10 -0.03 -0.11 0.09 -0.17 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.14 0.00 -0.01 -0.16 0.00 -0.01 -0.15 0.00 -0.02 -0.21 0.00 0.01 0.15 0.00 0.00 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