Gaussian 09 GINC-KIMIK2066 CBGUSER 000020601 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.1799999999999 0 1 AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,7,8,5,6,19,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:30O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2;s3s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s1s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13223.inp" -scrdir="/scratch/" chk=000020601.chk nprocshared=4 mem=3GB #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 000020601 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 16 14 14 14 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 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 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 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 5 19 4 6 19 30 6 7 8 9 10 11 12 13 20 14 21 15 22 16 23 17 24 17 25 18 26 18 27 28 29 1.232 1.2935 1.3726 1.3462 1.2942 1.3812 1.0149 1.506 1.4753 1.4759 1.3949 1.3949 1.3931 1.3932 1.3949 1.0869 1.3949 1.0869 1.3948 1.0868 1.3948 1.0867 1.3947 1.0861 1.3949 1.0861 1.3948 1.0861 1.395 1.0861 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 3 3 19 2 2 6 3 3 5 5 5 9 6 6 11 7 7 13 7 7 14 8 8 15 8 8 16 9 9 17 10 10 17 11 11 18 12 12 18 13 13 14 15 15 16 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 6 19 30 30 6 7 7 5 8 8 9 10 10 11 12 12 13 20 20 14 21 21 15 22 22 16 23 23 17 24 24 17 25 25 18 26 26 18 27 27 14 28 28 16 29 29 2 4 4 119.6721 117.3656 124.3366 114.8865 120.6111 119.6057 118.4627 121.9038 120.0373 118.2849 121.6544 119.9972 120.0069 119.9959 119.8727 119.8713 120.2559 119.999 120.5999 119.4011 119.9975 120.5886 119.4138 119.8794 120.6922 119.4284 119.8659 120.6845 119.4496 120.0037 119.9936 120.0027 120.0024 120.0012 119.9964 119.994 120.0044 120.0015 119.9983 120.006 119.9958 120.0015 120.0015 119.997 120.0065 119.9994 119.9941 121.6491 119.9985 118.3355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 5 5 6 6 4 4 3 3 30 30 2 2 7 7 2 2 6 6 3 3 5 5 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 7 7 20 20 7 7 21 21 8 8 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 26 12 12 27 27 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 19 19 4 4 6 6 19 19 19 19 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 6 7 1 4 19 30 5 8 1 2 1 2 3 8 3 8 9 10 9 10 11 12 11 12 13 20 13 20 14 21 14 21 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 18 26 18 26 18 27 18 27 14 28 14 28 13 28 13 28 16 29 16 29 15 29 15 29 3.972 -174.1504 -178.3639 3.1298 3.0842 178.4135 4.3976 -173.8733 174.2207 -7.2475 -0.8556 177.6762 -8.1828 170.0283 169.8728 -11.916 -91.927 88.0448 89.9959 -90.0323 -91.7602 88.2095 89.9984 -90.0319 179.9921 -0.0223 0.0204 -179.9941 -179.987 0.0848 -0.0152 -179.9434 179.987 -0.0314 0.0175 179.9991 -179.9778 0.0898 -0.0083 -179.9407 -0.0162 179.9752 179.9981 -0.0106 0.0059 -179.9659 179.9349 -0.0369 -0.0114 179.9651 -179.9932 -0.0167 -0.007 -179.9598 179.9262 -0.0265 0.0068 179.9872 -179.9845 -0.0042 -0.0017 -179.982 179.9701 -0.0102 -0.0038 179.987 -179.9804 0.0104 0.013 -179.9777 179.9658 -0.025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 180 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8499 LenP2D= 28381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.76D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00442 0.00958 0.01094 0.01760 0.01848 0.01937 0.02035 0.02114 0.02145 0.02154 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02160 0.02163 0.02164 0.02166 0.02177 0.02185 0.02226 0.02388 0.03361 0.03423 0.06166 0.15371 0.15860 0.15992 0.15999 0.16000 0.16000 0.16001 0.16002 0.16015 0.16060 0.16122 0.19447 0.21986 0.22000 0.22021 0.22049 0.23494 0.23554 0.23958 0.24911 0.25053 0.25164 0.25802 0.26315 0.29298 0.34651 0.35001 0.35176 0.35212 0.35214 0.35264 0.35269 0.35270 0.35272 0.35272 0.35381 0.35794 0.37539 0.41791 0.42263 0.42324 0.42652 0.43166 0.45205 0.46393 0.46482 0.46499 0.46551 0.46628 0.46664 0.47248 0.48298 0.49286 0.53877 0.62250 0.67690 0.87890 RFO step: Lambda=-2.82660817D-07. 1 2 0.00077115 0.00000081 0.00000478 0.00000478 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 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 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 2.37422 2.53848 2.65602 2.57755 2.55235 2.71363 1.93506 2.79123 2.81606 2.81124 2.68766 2.68729 2.68598 2.68518 2.66529 2.06717 2.66259 2.06792 2.66597 2.06870 2.66485 2.06865 2.67324 2.06978 2.67519 2.06973 2.67259 2.06994 2.67421 2.07020 2.07060 2.07028 2.10858 2.03835 2.19667 2.01127 2.06196 2.10963 2.02018 2.15097 2.07384 2.01251 2.19640 2.13152 2.06950 2.07977 2.11060 2.09402 2.07689 2.09797 2.09972 2.08532 2.10208 2.06606 2.11497 2.10063 2.09504 2.08747 2.10300 2.07620 2.10398 2.09954 2.08790 2.09575 2.09619 2.09106 2.09591 2.10021 2.08711 2.09585 2.09813 2.08958 2.09547 2.09049 2.09588 2.09679 2.08738 2.09767 2.09813 2.20078 2.10145 1.97999 -0.05825 3.01122 2.97751 -0.21130 -0.18528 3.13499 -0.11712 2.99482 -2.83179 0.35404 0.12646 -2.97089 0.24150 -2.86702 -2.82241 0.35226 -2.53515 0.53142 0.53243 -2.68419 -2.45992 0.61890 0.64962 -2.55474 3.07570 -0.04538 0.00956 -3.11152 -3.09420 0.03423 -0.02536 3.10307 3.09224 -0.03870 0.01281 -3.11814 -3.09696 0.04087 -0.01692 3.12091 0.01171 -3.12791 3.13296 -0.00666 0.01988 -3.12898 -3.10818 0.02616 -0.00024 -3.13638 3.13075 -0.00538 0.00847 -3.13312 -3.12930 0.01230 -0.01738 3.13057 3.12223 -0.01300 0.00160 3.13682 -3.13272 0.00251 -0.00839 3.13710 3.12771 -0.00998 0.00429 -3.14120 -3.13731 0.00038 -0.00012 -0.00005 -0.00012 -0.00015 -0.00014 0.00003 0.00000 -0.00002 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00006 -0.00007 0.00013 0.00003 -0.00010 0.00006 0.00009 -0.00006 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00004 0.00001 0.00003 -0.00001 0.00005 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00005 0.00004 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00001 -0.00001 0.00000 -0.00005 -0.00013 0.00000 0.00020 -0.00002 0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 0.00000 -0.00001 -0.00006 0.00012 -0.00001 -0.00002 0.00011 -0.00009 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00008 -0.00043 0.00034 0.00050 0.00083 0.00032 -0.00008 0.00018 0.00019 -0.00050 -0.00081 -0.00009 -0.00041 -0.00013 -0.00014 -0.00096 -0.00098 0.00008 0.00020 0.00087 0.00099 0.00015 0.00023 0.00016 0.00025 0.00001 0.00003 -0.00010 -0.00008 0.00003 -0.00008 0.00014 0.00003 0.00001 0.00002 -0.00007 -0.00006 -0.00002 -0.00004 0.00006 0.00004 0.00000 0.00005 -0.00001 0.00003 -0.00007 -0.00007 0.00004 0.00004 0.00002 0.00005 0.00001 0.00004 0.00000 -0.00001 0.00002 0.00001 0.00006 0.00001 0.00002 -0.00004 -0.00003 0.00003 -0.00003 0.00003 0.00004 0.00004 0.00001 0.00001 -0.00006 -0.00005 -0.00004 -0.00004 -0.00025 -0.00007 -0.00014 -0.00019 -0.00010 0.00036 0.00000 -0.00030 0.00014 -0.00001 0.00005 -0.00005 -0.00001 -0.00002 -0.00004 -0.00003 0.00006 -0.00001 0.00000 0.00004 0.00001 0.00001 0.00005 -0.00001 -0.00007 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00019 -0.00013 -0.00013 0.00009 -0.00013 -0.00015 0.00038 0.00004 -0.00029 0.00030 0.00023 -0.00017 -0.00006 -0.00006 0.00004 0.00001 0.00001 0.00003 -0.00004 0.00007 0.00004 -0.00011 0.00000 -0.00005 0.00005 0.00001 0.00000 -0.00001 0.00004 0.00004 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0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00013 -0.00006 -0.00012 0.00008 -0.00018 -0.00004 0.00037 0.00002 -0.00018 0.00020 0.00021 -0.00014 -0.00008 -0.00007 0.00004 0.00003 0.00001 0.00003 -0.00005 0.00008 0.00002 -0.00010 -0.00001 -0.00004 0.00005 -0.00001 0.00002 -0.00001 0.00004 0.00003 -0.00007 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00002 0.00006 0.00001 -0.00001 0.00000 0.00015 0.00005 -0.00018 -0.00099 0.00130 -0.00083 -0.00030 -0.00018 0.00050 -0.00120 0.00043 0.00148 0.00098 0.00077 0.00026 0.00186 0.00005 -0.00058 -0.00239 -0.00012 -0.00023 0.00219 0.00209 -0.00024 -0.00038 0.00152 0.00137 -0.00005 0.00030 0.00006 0.00041 0.00008 0.00001 -0.00001 -0.00008 -0.00016 -0.00018 -0.00002 -0.00003 0.00016 0.00015 0.00001 0.00000 -0.00007 0.00006 -0.00042 -0.00028 -0.00004 -0.00007 0.00003 0.00000 0.00000 0.00002 0.00002 0.00003 0.00000 -0.00006 0.00001 -0.00005 0.00002 0.00007 -0.00011 -0.00006 0.00003 -0.00001 0.00007 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00005 0.00007 2.37405 2.53841 2.65588 2.57737 2.55220 2.71387 1.93506 2.79112 2.81618 2.81126 2.68770 2.68727 2.68596 2.68515 2.66527 2.06713 2.66264 2.06790 2.66597 2.06874 2.66486 2.06866 2.67328 2.06978 2.67513 2.06973 2.67260 2.06994 2.67421 2.07020 2.07060 2.07028 2.10861 2.03822 2.19661 2.01115 2.06204 2.10945 2.02014 2.15134 2.07387 2.01233 2.19660 2.13173 2.06936 2.07969 2.11053 2.09406 2.07692 2.09798 2.09974 2.08527 2.10216 2.06608 2.11488 2.10062 2.09499 2.08752 2.10299 2.07622 2.10397 2.09959 2.08792 2.09568 2.09618 2.09104 2.09594 2.10020 2.08712 2.09585 2.09812 2.08958 2.09548 2.09045 2.09587 2.09685 2.08739 2.09767 2.09812 2.20094 2.10150 1.97981 -0.05924 3.01252 2.97668 -0.21160 -0.18546 3.13548 -0.11832 2.99525 -2.83031 0.35502 0.12723 -2.97063 0.24336 -2.86697 -2.82299 0.34986 -2.53527 0.53119 0.53462 -2.68210 -2.46016 0.61852 0.65114 -2.55336 3.07565 -0.04508 0.00962 -3.11111 -3.09412 0.03424 -0.02537 3.10299 3.09208 -0.03888 0.01280 -3.11817 -3.09680 0.04102 -0.01691 3.12091 0.01165 -3.12784 3.13255 -0.00694 0.01984 -3.12905 -3.10815 0.02615 -0.00024 -3.13636 3.13077 -0.00535 0.00847 -3.13318 -3.12929 0.01225 -0.01736 3.13064 3.12212 -0.01306 0.00163 3.13681 -3.13265 0.00253 -0.00838 3.13709 3.12771 -0.01001 0.00428 -3.14119 -3.13726 0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000032 0.003089 0.000771 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.374404e-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 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 5 19 4 6 19 30 6 7 8 9 10 11 12 13 20 14 21 15 22 16 23 17 24 17 25 18 26 18 27 28 29 1.2564 1.3433 1.4055 1.364 1.3506 1.436 1.024 1.4771 1.4902 1.4876 1.4223 1.4221 1.4214 1.4209 1.4104 1.0939 1.409 1.0943 1.4108 1.0947 1.4102 1.0947 1.4146 1.0953 1.4157 1.0953 1.4143 1.0954 1.4151 1.0955 1.0957 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 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 5 4 3 3 19 2 2 6 3 3 5 5 5 9 6 6 11 7 7 13 7 7 14 8 8 15 8 8 16 9 9 17 10 10 17 11 11 18 12 12 18 13 13 14 15 15 16 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 6 19 30 30 6 7 7 5 8 8 9 10 10 11 12 12 13 20 20 14 21 21 15 22 22 16 23 23 17 24 24 17 25 25 18 26 26 18 27 27 14 28 28 16 29 29 2 4 4 120.8128 116.7887 125.8598 115.2373 118.1418 120.8729 115.748 123.2413 118.8224 115.3084 125.8446 122.1272 118.5736 119.1619 120.9283 119.9786 118.9972 120.2047 120.305 119.48 120.4402 118.3765 121.179 120.3572 120.0367 119.6033 120.4929 118.9575 120.5492 120.295 119.6276 120.0773 120.103 119.8089 120.0867 120.3333 119.5828 120.0832 120.2143 119.724 120.0617 119.7762 120.0853 120.1375 119.598 120.1879 120.2138 126.0955 120.4044 113.4451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 5 5 6 6 4 4 3 3 30 30 2 2 7 7 2 2 6 6 3 3 5 5 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 7 7 20 20 7 7 21 21 8 8 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 26 12 12 27 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 19 19 4 4 6 6 19 19 19 19 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 6 7 1 4 19 30 5 8 1 2 1 2 3 8 3 8 9 10 9 10 11 12 11 12 13 20 13 20 14 21 14 21 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 18 26 18 26 18 27 18 27 14 28 14 28 13 28 13 28 16 29 16 29 15 29 15 -3.3375 172.5302 170.5989 -12.1068 -10.6158 179.6215 -6.7103 171.5908 -162.2496 20.2853 7.2458 -170.2193 13.8372 -164.2681 -161.712 20.1827 -145.2534 30.4481 30.5058 -153.7928 -140.9432 35.4606 37.2205 -146.3757 176.2246 -2.6001 0.5475 -178.2772 -177.2845 1.9611 -1.4529 177.7927 177.1725 -2.2176 0.734 -178.6561 -177.4428 2.3416 -0.9697 178.8147 0.6712 -179.2159 179.5056 -0.3816 1.1388 -179.2771 -178.0854 1.4987 -0.014 -179.7012 179.3787 -0.3084 0.4852 -179.5143 -179.2957 0.7048 -0.996 179.3687 178.8906 -0.7447 0.0914 179.7266 -179.4915 0.1436 -0.4807 179.7427 179.2049 -0.5717 0.2459 -179.9776 -179.7546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.1799999999999 AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,7,8,5,6,19,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:30O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2;s3s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s1s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275190 0.000000 3.511790 2.797498 0.000000 2.264356 2.364583 1.346188 0.000000 3.433941 1.293515 2.427855 2.670802 0.000000 3.949047 2.422005 1.294226 2.255876 1.506027 0.000000 4.655024 2.380879 3.767270 4.139745 1.475282 2.606341 0.000000 5.415052 3.761722 2.379842 3.610134 2.603737 1.475918 3.071321 0.000000 5.452170 3.259480 4.643830 5.057691 2.485933 3.450556 1.394890 3.610368 0.000000 5.375784 3.230966 4.540576 4.909610 2.486088 3.451003 1.394930 3.780612 2.416004 0.000000 6.326866 4.634694 3.253937 4.485959 3.444556 2.483376 3.607483 1.393079 4.297134 3.821337 0.000000 6.119941 4.532284 3.227678 4.397746 3.444881 2.483453 3.777244 1.393189 3.820875 4.707308 2.416084 0.000000 6.709266 4.511221 5.946509 6.402280 3.766598 4.704751 2.416045 4.636174 1.394933 2.789713 5.049990 4.776932 0.000000 6.647251 4.490575 5.866197 6.285900 3.766638 4.705049 2.416009 4.769943 2.789671 1.394872 4.651908 5.511656 2.415818 0.000000 7.677405 5.937183 4.505201 5.794017 4.697763 3.763737 4.631427 2.412893 5.047158 4.774550 1.394785 2.789911 5.553350 5.306888 0.000000 7.507786 5.857610 4.486185 5.725932 4.698020 3.763737 4.764914 2.412856 4.648482 5.509390 2.789699 1.394822 5.306380 6.074745 2.416114 0.000000 7.227924 5.012075 6.464045 6.924914 4.265049 5.220136 2.789766 5.133489 2.415906 2.416010 5.204820 5.541501 1.394663 1.394862 5.673170 5.983685 0.000000 8.192115 6.454846 5.006516 6.316752 5.212627 4.261973 5.127819 2.786055 5.200439 5.538114 2.415774 2.416038 5.671548 5.982731 1.394795 1.395003 6.044913 0.000000 1.232046 1.372556 2.411954 1.381208 2.305403 2.720890 3.652819 4.190195 4.527822 4.441230 5.105220 4.952761 5.834486 5.767467 6.449779 6.329774 6.357790 6.971401 0.000000 5.330728 3.345137 4.568749 4.947579 2.707445 3.493737 2.161148 3.676832 1.086893 3.405001 4.636881 3.564435 2.148439 3.876521 5.355705 4.459681 3.396776 5.279868 4.454249 0.000000 5.190724 3.295563 4.379188 4.673688 2.707488 3.493943 2.161066 3.969528 3.404921 1.086894 3.821300 5.116933 3.876565 2.148520 4.888485 5.956402 3.396992 5.859558 4.295970 4.309769 0.000000 6.165155 4.559412 3.339260 4.415348 3.488488 2.705068 3.674883 2.160446 4.637739 3.566070 1.086843 3.404789 5.359267 4.464399 2.148557 3.876504 5.285205 3.396842 4.992792 5.138918 3.273878 0.000000 5.780466 4.371487 3.293614 4.254192 3.488506 2.704961 3.966654 2.160351 3.821750 5.117200 3.404593 1.086707 4.891461 5.958648 3.876581 2.148704 5.863052 3.397119 4.710765 3.273427 5.600511 4.308973 0.000000 7.449726 5.331033 6.731252 7.195273 4.638295 5.506747 3.400270 5.339075 2.154140 3.875848 5.826993 5.223390 1.086135 3.400118 6.178876 5.613369 2.153994 6.079122 6.620028 2.471483 4.962696 6.257879 5.220587 0.000000 7.350336 5.300052 6.604757 7.010472 4.638406 5.507210 3.400232 5.544641 3.875736 2.154108 5.204145 6.381881 3.399978 1.086065 5.780630 6.860214 2.154048 6.588180 6.514858 4.962582 2.471720 4.850140 6.917334 4.296976 0.000000 8.456842 6.721981 5.324803 6.581901 5.499935 4.635648 5.334221 3.397455 5.823590 5.220332 2.154082 3.875998 6.178019 5.613101 1.086087 3.400341 6.079901 2.154060 7.242571 6.253883 5.216836 2.471913 4.962665 6.828252 5.897021 0.000000 8.181643 6.596716 5.296317 6.475215 5.500366 4.635734 5.539344 3.397454 5.199852 6.379009 3.875759 2.154109 5.778938 6.859225 3.400244 1.086060 6.587937 2.154164 7.051872 4.844416 6.914709 4.962560 2.472244 5.895975 7.684056 4.297161 0.000000 8.267784 6.074862 7.532192 8.010053 5.351116 6.278716 3.875834 6.094857 3.400131 3.400187 6.064414 6.427763 2.153925 2.154057 6.369470 6.716478 1.086067 6.688496 7.427882 4.292004 4.292201 6.144728 6.770552 2.480833 2.480820 6.669662 7.249693 0.000000 9.276126 7.522983 6.069130 7.387905 6.270984 5.348031 6.088616 3.872114 6.058799 6.423293 3.399989 3.400186 6.366255 6.714128 2.154014 2.154145 6.686918 1.086058 8.056472 6.138183 6.766114 4.292156 4.292415 6.667210 7.248618 2.480882 2.480896 7.203885 0.000000 2.521457 3.290996 1.997994 1.014850 3.685590 3.145211 5.153416 4.374253 6.059284 5.883725 5.191597 5.092376 7.411609 7.268735 6.451769 6.372121 7.936666 6.960639 2.089304 5.897669 5.571319 5.093897 4.912238 8.188377 7.957410 7.207377 7.080413 9.021280 8.005321 0.000000 0.4518032 0.3615959 0.2337234 -9.98892 -9.97192 -9.92829 -9.92729 -9.91724 -9.91691 -9.91607 -9.91591 -9.91526 -9.91475 -9.91439 -9.91381 -9.91334 -9.91269 -1.02463 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0 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,7,8,5,6,19,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:30O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2;s3s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s1s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373731 0.000000 3.594405 2.831673 0.000000 2.338106 2.375617 1.363979 0.000000 3.564116 1.343307 2.435049 2.682591 0.000000 4.062073 2.454063 1.350643 2.311987 1.477054 0.000000 4.774608 2.400911 3.798392 4.148945 1.490196 2.610653 0.000000 5.509602 3.832300 2.399005 3.646634 2.639745 1.487647 3.194360 0.000000 5.982821 3.649526 4.361308 4.989969 2.549061 3.123039 1.422250 3.184496 0.000000 5.029778 2.828824 4.935639 5.028503 2.504004 3.838574 1.422055 4.477629 2.452773 0.000000 6.274856 4.408973 3.620038 4.735612 3.178180 2.531185 3.266218 1.421360 3.203236 4.294494 0.000000 6.386279 4.958883 2.873755 4.230015 3.844773 2.518856 4.418823 1.420937 4.126831 5.776796 2.448970 0.000000 7.143662 4.791842 5.771028 6.355958 3.834038 4.520279 2.455688 4.444652 1.410409 2.824868 4.180916 5.309947 0.000000 6.372564 4.205440 6.215317 6.388184 3.805134 5.038661 2.457178 5.439633 2.829234 1.408982 5.054974 6.667166 2.448317 0.000000 7.648584 5.817248 4.777573 5.994933 4.567483 3.823280 4.501693 2.457106 4.136338 5.470821 1.410772 2.823331 4.845089 6.011674 0.000000 7.740846 6.243601 4.242285 5.605744 5.052990 3.815650 5.394005 2.457888 4.883276 6.694701 2.825749 1.410176 5.843018 7.415019 2.445356 0.000000 7.317563 5.021112 6.569790 6.959346 4.328028 5.318114 2.839583 5.429562 2.450174 2.447475 5.009786 6.473439 1.414619 1.415651 5.738705 7.048340 0.000000 8.299993 6.609713 5.034482 6.366464 5.351128 4.330099 5.432777 2.843367 4.890626 6.569289 2.450658 2.449426 5.639400 7.132595 1.414272 1.415130 6.724735 0.000000 1.256385 1.405507 2.493449 1.435990 2.390429 2.822757 3.717412 4.288308 4.849395 4.227385 5.102147 5.190483 6.086060 5.607324 6.477659 6.547917 6.410032 7.104796 0.000000 6.188933 3.996959 3.977378 4.808487 2.785330 2.842253 2.188499 2.647122 1.093898 3.448524 2.959223 3.287832 2.168961 3.923000 3.765231 4.025627 3.437003 4.232761 4.981571 0.000000 4.399227 2.516589 4.995211 4.841838 2.677587 4.082302 2.167692 4.935390 3.435608 1.094297 4.808736 6.285949 3.918633 2.186134 6.065674 7.290137 3.446816 7.201166 3.807748 4.342479 0.000000 5.981010 4.029466 3.942038 4.825384 2.912443 2.753906 2.812200 2.185488 3.064675 3.550905 1.094711 3.444332 3.929451 4.307651 2.171289 3.920365 4.471543 3.438894 4.885059 3.203582 3.983306 0.000000 6.167797 5.019339 2.612297 3.883045 4.080367 2.714892 4.847005 2.173383 4.615493 6.240154 3.437056 1.094683 5.861372 7.206563 3.917915 2.180867 7.049368 3.444602 5.027984 3.717965 6.690653 4.344731 0.000000 8.076683 5.746091 6.406704 7.106517 4.716774 5.189958 3.445659 4.895926 2.171696 3.920046 4.634457 5.523737 1.095282 3.442022 5.037677 5.861594 2.180325 5.639184 6.979494 2.490209 5.013633 4.573367 6.072003 0.000000 6.837571 4.864417 7.106822 7.158911 4.675324 5.977457 3.447640 6.435148 3.924486 2.172345 5.980597 7.704494 3.441945 1.095253 6.914137 8.445826 2.181331 8.099840 6.228356 5.018243 2.520135 5.137874 8.251305 4.348975 0.000000 8.341384 6.455824 5.720640 6.868247 5.242984 4.700329 4.984521 3.446227 4.633000 5.734191 2.171609 3.918649 5.098237 6.101285 1.095366 3.439835 5.813149 2.180145 7.212043 4.451342 6.324480 2.492315 5.013179 5.268724 6.901207 0.000000 8.493369 7.129150 4.915500 6.258795 5.982416 4.689964 6.365489 3.447636 5.779162 7.702294 3.921246 2.172709 6.700060 8.407029 3.439711 1.095502 7.968696 2.180800 7.325529 4.835125 8.310333 5.015860 2.509796 6.606539 9.455487 4.347869 0.000000 8.351251 6.085827 7.652378 8.049720 5.423624 6.393027 3.935289 6.419584 3.442180 3.440344 5.911772 7.404816 2.180768 2.182257 6.487832 7.867673 1.095714 7.453310 7.478994 4.339410 4.355323 5.379880 8.006322 2.512839 2.514845 6.442745 8.754682 0.000000 9.384185 7.692505 6.100642 7.439787 6.425848 5.425595 6.422894 3.938908 5.789365 7.506876 3.443144 3.442396 6.381567 7.959833 2.181418 2.182469 7.454122 1.095547 8.195313 5.139244 8.170232 4.342257 4.351415 6.252277 8.900118 2.514232 2.515214 8.083663 0.000000 2.564246 3.303654 2.024849 1.023990 3.705139 3.217124 5.164760 4.419631 5.962521 6.028356 5.572676 4.777341 7.333900 7.389764 6.756060 6.118945 7.963020 6.996068 2.120779 5.706495 5.790775 5.737661 4.259343 8.048593 8.140365 7.662770 6.646168 9.050226 8.037945 0.000000 0.4192539 0.3658014 0.2116898 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= 206 206 206 206 206 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8431 LenP2D= 28025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.66D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 30 MxSgA2= 30. 1 Closed 1 0 1 -816.213545481596 -815.556639095802 0.656906385794 -816.244172693304 -0.687533597502 -816.511075575700 -0.266902882397 -816.519192805490 -0.008117229790 -816.551767606549 -0.032574801059 -816.553337941204 -0.001570334654 -816.553525425033 -0.000187483829 -816.553587744388 -0.000062319355 -816.553604254389 -0.000016510001 -816.553633102007 -0.000028847618 -816.553639352580 -0.000006250573 -816.553457786116 0.000181566465 -816.553457699253 0.000000086863 -816.553458326485 -0.000000627232 -816.553458419420 -0.000000092936 -816.553458465857 -0.000000046436 -816.553458469009 -0.000000003153 -816.553458469282 -0.000000000272 -816.553458469374 -0.000000000093 -816.553458469353 0.000000000021 -816.553458469 21 8.138997688831e+02 -4.510047903419e+03 1.575088163976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.26220953e+00 3.44359231e-01 2.29263367e-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 8 7 7 7 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 0.046531132 0.000320302 -0.005985169 0.009644605 -0.026930210 -0.000433787 0.004985461 0.042693122 0.003604949 -0.006994141 0.014291667 0.005701228 -0.031123167 0.023819801 0.004062319 -0.021288559 -0.046473144 -0.006813393 0.000015133 0.009326686 -0.002603784 0.012879043 -0.003273215 0.004937238 -0.001711389 0.002145628 -0.011906587 0.002255585 0.001534727 0.012345056 -0.002782377 -0.002255221 0.012123989 0.001004959 0.001089604 -0.012577320 -0.003556966 -0.003198615 -0.009244955 -0.001719901 -0.004753456 0.008890940 -0.005768462 -0.000554639 0.009686947 -0.004759313 0.002416582 -0.009742709 -0.007615400 -0.010443446 0.000342301 -0.012593499 0.002443284 -0.000836033 0.021053424 -0.002321353 -0.002684592 0.002052775 0.003501344 -0.004624216 0.003493959 0.002612542 0.004554192 0.003896307 -0.001264930 0.004607110 0.004681410 0.000434843 -0.004411551 -0.002188454 -0.001973130 -0.005531410 -0.000806848 -0.002847189 0.005612420 -0.003401744 -0.000174084 0.005399072 -0.002550776 0.001557542 -0.005677802 -0.003906329 -0.005322613 0.000094152 -0.006514259 0.001213454 -0.000330086 0.006787789 0.002384117 0.001441480 0.046531132 0.011553697 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -816.583838716414 -816.583899628877 -0.000060912462 -816.583895242559 0.000004386318 -816.583900444997 -0.000005202439 -816.583900490619 -0.000000045621 -816.583900550753 -0.000000060134 -816.583900553492 -0.000000002738 -816.583900553696 -0.000000000204 -816.583900553761 -0.000000000065 -816.583900553756 0.000000000005 -816.583900554 10 8.126009299899e+02 -4.467704934077e+03 1.554756168265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.18660 -0.05662 -0.04414 0.08732 0.06411 -0.15684 0.37383 0.18948 0.02291 -0.12551 -0.09970 -0.00824 0.19464 -0.80013 0.14493 -0.04105 -0.27800 0.11162 -0.02904 0.02067 -0.00257 -0.00691 -0.00364 -0.00778 -0.00257 0.00175 -0.00265 0.00060 0.00304 -0.01480 -0.00770 -0.01737 -0.00565 -0.03939 -0.04882 -0.02145 0.01211 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13254 0.85916 0.97900 0.84386 1.03574 1.26749 1.06888 0.22589 0.42988 0.37310 1.15977 0.83024 0.88686 0.77031 0.94279 1.09958 0.87864 -0.04613 0.26274 0.27359 1.15999 0.82998 0.90728 0.80560 0.84165 1.10736 0.88805 -0.05829 0.24694 0.25944 1.15929 0.83103 0.84386 0.73258 0.92932 1.03399 1.10165 0.11017 0.28456 0.37919 1.17447 0.81376 0.77072 0.45255 0.88513 0.92389 0.73349 -0.01776 0.02981 0.22146 1.17431 0.81386 0.75789 0.44612 0.90893 0.86671 0.81374 -0.08749 0.07224 0.24643 1.17434 0.81382 0.75214 0.46048 0.86682 0.87761 0.86306 -0.01849 -0.06524 -0.05087 1.17434 0.81385 0.75214 0.45409 0.88417 0.84571 0.87891 -0.12129 0.08556 -0.10420 1.17440 0.81393 0.75450 0.56419 0.83461 0.91697 0.85499 0.12748 0.11662 0.20018 1.17441 0.81398 0.75617 0.56399 0.86579 0.88460 0.85289 0.17656 0.05728 0.21151 1.17439 0.81395 0.75275 0.56047 0.90907 0.82879 0.87186 0.05438 0.20705 0.19875 1.17439 0.81401 0.75282 0.56037 0.92791 0.81064 0.87168 0.09697 0.17052 0.20083 1.17441 0.81413 0.75533 0.52285 0.85887 0.89034 0.85841 0.19706 0.00475 0.15276 1.17441 0.81413 0.75446 0.53601 0.84576 0.90654 0.85452 0.08509 0.11555 0.14795 1.17441 0.81414 0.75564 0.52213 0.91578 0.81621 0.87398 0.06945 0.14914 0.13191 1.17441 0.81413 0.75457 0.53242 0.90807 0.82388 0.87334 0.00104 0.21198 0.13764 1.17444 0.81413 0.75800 0.54243 0.84736 0.91040 0.83589 0.12997 0.14121 0.07971 1.17443 0.81415 0.75622 0.54142 0.93193 0.81160 0.85490 0.14203 0.15848 0.05524 1.17446 0.81434 0.79222 0.20850 0.88110 0.82238 0.80158 0.07592 0.21781 0.16030 0.51536 0.22341 0.51033 0.21147 0.51551 0.22773 0.51333 0.22806 0.51529 0.25108 0.51510 0.25039 0.51541 0.25201 0.51549 0.25313 0.51527 0.25046 0.51535 0.25127 0.48634 0.15669 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 O N N N 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 -0.215523 -0.058376 0.012002 -0.405646 0.012480 -0.012727 0.326326 0.336729 -0.357871 -0.357179 -0.371458 -0.380128 -0.228900 -0.234415 -0.222795 -0.231469 -0.233549 -0.240394 0.051382 0.261234 0.278200 0.256754 0.258608 0.233628 0.234515 0.232584 0.231382 0.234268 0.233373 0.356963 0.00000 -2.20132754e+00 3.78179926e-02 -6.57598878e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5952 0.0961 -1.6714 5.8403 -121.6919 -97.4970 -105.4808 5.2953 -6.4587 -7.1327 -13.4687 10.7262 2.7424 5.2953 -6.4587 -7.1327 -131.0916 -38.3934 -16.4971 -2.8837 32.8976 -48.0858 -2.3071 2.1584 -6.8432 -7.1094 -3608.8760 -2823.3298 -514.6391 30.0100 -381.6805 204.1493 108.4245 -178.7711 214.9985 -908.0702 -630.1112 -550.0210 34.6547 -11.0530 8.6068 0 -816.5839006 9.466E-9 4.823E-5 -10.0136185,7.9746892,2.0389293,3.9369198,-4.8019196,-5.3030035 C01 [X(C15H11N3O1)] -2.2013275 0.037818 -0.6575989 @ -0.000123287 0.000027473 -0.000008541 -0.000005652 0.000142869 0.000020760 0.000020622 -0.000084732 0.000020486 -0.000169108 0.000028742 -0.000017410 0.000014624 -0.000017599 -0.000166836 0.000168558 0.000059863 0.000151976 0.000003148 0.000020623 0.000020025 -0.000034283 0.000047758 -0.000050648 -0.000007191 -0.000014324 0.000002710 -0.000005237 0.000009992 -0.000005634 0.000003640 0.000024672 0.000007084 0.000015859 -0.000009673 0.000021045 0.000005673 0.000017391 -0.000006938 -0.000011225 -0.000011174 -0.000012571 0.000003351 -0.000008285 0.000009956 -0.000013637 0.000000233 0.000002543 0.000014547 -0.000021743 0.000014433 -0.000000134 0.000005193 -0.000003922 0.000106085 -0.000161628 0.000022952 0.000011328 -0.000034305 -0.000009386 -0.000001444 -0.000003281 -0.000008803 0.000010604 -0.000016153 0.000004113 -0.000003606 -0.000001807 0.000000661 0.000002982 -0.000002414 0.000000656 0.000008628 -0.000000363 -0.000006061 0.000001249 -0.000002267 0.000001643 -0.000000827 0.000000472 0.000006383 0.000000344 0.000000367 -0.000008896 -0.000000567 -0.000002933 0.000006449 -0.000015044 0.000007031 -0.000008228 238.1799999999999 AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,7,8,5,6,19,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:30O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2;s3s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s1s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000020601 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H11N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1799999999999 0 1 AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,7,8,5,6,19,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:30O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2;s3s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s1s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14922.inp" -scrdir="/scratch/" chk=000020601-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 000020601 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 16 14 14 14 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 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 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| 0.000214 0.000062 0.035222 0.011182 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.349735e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1283.7638896866 212 500 212 65 65 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 30 30 30 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 0 238.1799999999999 AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,7,8,5,6,19,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:30O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2;s3s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s1s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373731 0.000000 3.594405 2.831673 0.000000 2.338106 2.375617 1.363979 0.000000 3.564116 1.343307 2.435050 2.682592 0.000000 4.062073 2.454063 1.350644 2.311987 1.477055 0.000000 4.774609 2.400911 3.798393 4.148946 1.490197 2.610654 0.000000 5.509601 3.832299 2.399005 3.646634 2.639745 1.487646 3.194360 0.000000 5.982822 3.649527 4.361309 4.989970 2.549062 3.123039 1.422251 3.184497 0.000000 5.029779 2.828825 4.935640 5.028504 2.504005 3.838574 1.422055 4.477629 2.452773 0.000000 6.274856 4.408974 3.620039 4.735613 3.178180 2.531185 3.266218 1.421360 3.203237 4.294494 0.000000 6.386279 4.958883 2.873755 4.230015 3.844773 2.518856 4.418823 1.420937 4.126832 5.776796 2.448970 0.000000 7.143662 4.791842 5.771029 6.355959 3.834038 4.520279 2.455688 4.444652 1.410408 2.824868 4.180916 5.309947 0.000000 6.372565 4.205441 6.215318 6.388185 3.805134 5.038661 2.457178 5.439634 2.829234 1.408982 5.054974 6.667167 2.448317 0.000000 7.648583 5.817248 4.777574 5.994933 4.567484 3.823280 4.501693 2.457106 4.136338 5.470821 1.410771 2.823332 4.845089 6.011674 0.000000 7.740846 6.243601 4.242286 5.605744 5.052991 3.815650 5.394005 2.457888 4.883276 6.694701 2.825748 1.410176 5.843018 7.415020 2.445356 0.000000 7.317563 5.021113 6.569791 6.959347 4.328028 5.318114 2.839583 5.429562 2.450174 2.447475 5.009787 6.473439 1.414619 1.415651 5.738705 7.048340 0.000000 8.299992 6.609713 5.034483 6.366464 5.351128 4.330099 5.432776 2.843367 4.890626 6.569288 2.450657 2.449426 5.639400 7.132595 1.414272 1.415130 6.724734 0.000000 1.256384 1.405506 2.493449 1.435990 2.390429 2.822758 3.717413 4.288308 4.849396 4.227386 5.102147 5.190483 6.086061 5.607324 6.477660 6.547917 6.410032 7.104796 0.000000 6.188933 3.996959 3.977378 4.808488 2.785330 2.842252 2.188499 2.647122 1.093898 3.448523 2.959223 3.287832 2.168961 3.923000 3.765231 4.025627 3.437003 4.232761 4.981571 0.000000 4.399227 2.516589 4.995212 4.841838 2.677587 4.082302 2.167692 4.935390 3.435608 1.094297 4.808736 6.285950 3.918633 2.186134 6.065674 7.290137 3.446817 7.201166 3.807748 4.342478 0.000000 5.981010 4.029466 3.942038 4.825384 2.912443 2.753906 2.812199 2.185488 3.064675 3.550905 1.094711 3.444332 3.929451 4.307651 2.171288 3.920365 4.471543 3.438893 4.885060 3.203582 3.983306 0.000000 6.167796 5.019338 2.612297 3.883044 4.080367 2.714891 4.847005 2.173382 4.615493 6.240154 3.437056 1.094683 5.861372 7.206563 3.917915 2.180868 7.049368 3.444602 5.027984 3.717965 6.690653 4.344730 0.000000 8.076683 5.746092 6.406704 7.106518 4.716774 5.189957 3.445659 4.895926 2.171696 3.920045 4.634456 5.523737 1.095281 3.442022 5.037677 5.861594 2.180324 5.639184 6.979494 2.490209 5.013633 4.573367 6.072003 0.000000 6.837571 4.864418 7.106822 7.158912 4.675324 5.977457 3.447640 6.435149 3.924486 2.172344 5.980597 7.704495 3.441946 1.095253 6.914137 8.445827 2.181332 8.099840 6.228356 5.018244 2.520134 5.137874 8.251305 4.348976 0.000000 8.341384 6.455824 5.720640 6.868247 5.242984 4.700328 4.984520 3.446227 4.632999 5.734190 2.171608 3.918649 5.098236 6.101285 1.095366 3.439835 5.813149 2.180145 7.212043 4.451341 6.324479 2.492315 5.013179 5.268724 6.901207 0.000000 8.493368 7.129149 4.915500 6.258795 5.982416 4.689964 6.365489 3.447636 5.779162 7.702293 3.921245 2.172708 6.700060 8.407029 3.439711 1.095502 7.968696 2.180800 7.325529 4.835125 8.310332 5.015860 2.509796 6.606539 9.455487 4.347869 0.000000 8.351251 6.085827 7.652379 8.049721 5.423624 6.393026 3.935288 6.419585 3.442180 3.440344 5.911772 7.404817 2.180768 2.182257 6.487832 7.867674 1.095713 7.453310 7.478994 4.339410 4.355323 5.379880 8.006322 2.512839 2.514846 6.442745 8.754682 0.000000 9.384185 7.692505 6.100642 7.439788 6.425848 5.425595 6.422893 3.938908 5.789365 7.506876 3.443144 3.442396 6.381567 7.959833 2.181418 2.182468 7.454122 1.095548 8.195313 5.139244 8.170232 4.342257 4.351415 6.252277 8.900118 2.514232 2.515214 8.083663 0.000000 2.564245 3.303654 2.024849 1.023990 3.705139 3.217124 5.164760 4.419630 5.962522 6.028356 5.572676 4.777342 7.333900 7.389764 6.756060 6.118946 7.963021 6.996069 2.120779 5.706495 5.790775 5.737661 4.259343 8.048593 8.140365 7.662769 6.646168 9.050226 8.037946 0.000000 C15H11N3O 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 0 238.1799999999999 AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,7,8,5,6,19,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:30O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2;s3s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s1s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4192538 0.3658014 0.2116897 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= 9316 NPrTT= 48637 LenC2= 8431 LenP2D= 28025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.66D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 30 MxSgA2= 30. 1 Closed 1 0 1 -816.256684821768 -815.581567584808 0.675117236960 -816.159960014094 -0.578392429285 -816.329063586734 -0.169103572640 -816.566173809368 -0.237110222634 -816.575939030265 -0.009765220897 -816.582819613602 -0.006880583337 -816.583569989522 -0.000750375921 -816.583759284446 -0.000189294923 -816.583819952157 -0.000060667711 -816.583822265482 -0.000002313325 -816.583889857568 -0.000067592086 -816.583889763621 0.000000093947 -816.583890029193 -0.000000265572 -816.583890089222 -0.000000060028 -816.583890122714 -0.000000033493 -816.583890123279 -0.000000000564 -816.583890123567 -0.000000000288 -816.583890123569 -0.000000000002 -816.583890123605 -0.000000000036 -816.583890124 20 8.126009535637e+02 -4.467705088061e+03 1.554756354687e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 402653184 MDV= 147602520 LenX= 147602520 LenY= 147557135 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735032. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.03D-14 1.08D-09 XBig12= 6.60D+02 1.31D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.03D-14 1.08D-09 XBig12= 1.99D+02 2.35D+00. 90 vectors produced by pass 2 Test12= 1.03D-14 1.08D-09 XBig12= 9.48D-01 9.39D-02. 90 vectors produced by pass 3 Test12= 1.03D-14 1.08D-09 XBig12= 9.46D-04 2.12D-03. 76 vectors produced by pass 4 Test12= 1.03D-14 1.08D-09 XBig12= 2.10D-07 3.54D-05. 18 vectors produced by pass 5 Test12= 1.03D-14 1.08D-09 XBig12= 2.17D-11 2.99D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.08D-09 XBig12= 2.99D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 457 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.364 21.083 232.424 -19.954 15.910 109.279 498.814 80.110 485.857 -71.081 55.141 216.846 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2113S 2017-04-25T17:05:40.000+02:00 -18.74803 -14.09370 -14.07956 -14.02381 -10.03641 -9.99244 -9.97779 -9.93805 -9.93624 -9.92495 -9.92446 -9.92252 -9.92169 -9.92163 -9.92067 -9.92061 -9.92035 -9.92001 -9.91934 -1.00061 -0.94721 -0.87219 -0.81253 -0.79183 -0.78027 -0.71296 -0.70018 -0.69029 -0.68891 -0.64059 -0.62654 -0.57026 -0.56394 -0.55789 -0.55153 -0.52178 -0.51242 -0.48631 -0.47409 -0.43982 -0.43600 -0.42816 -0.41296 -0.41124 -0.40028 -0.39323 -0.38784 -0.38729 -0.36741 -0.35721 -0.34988 -0.33717 -0.32700 -0.32484 -0.31879 -0.31527 -0.31139 -0.29092 -0.26341 -0.24576 -0.23952 -0.23611 -0.23378 -0.21651 -0.21435 -0.12715 -0.08862 -0.05705 -0.04718 -0.04248 -0.02781 0.03556 0.05353 0.08279 0.08609 0.08845 0.09287 0.11742 0.11819 0.12191 0.12703 0.12976 0.13231 0.13494 0.14408 0.15256 0.15864 0.17042 0.17844 0.19419 0.19928 0.20260 0.20581 0.21540 0.22277 0.23834 0.24422 0.25472 0.26320 0.26803 0.27126 0.27477 0.28188 0.28775 0.29320 0.30639 0.31135 0.31599 0.32557 0.32877 0.34215 0.34499 0.34641 0.35346 0.35681 0.36416 0.36528 0.37699 0.37951 0.38235 0.39094 0.39423 0.40098 0.40919 0.41699 0.41992 0.42327 0.43103 0.43507 0.44820 0.45588 0.45767 0.46882 0.48095 0.48878 0.49967 0.51901 0.52880 0.53299 0.54417 0.55878 0.58053 0.58522 0.59993 0.60829 0.61232 0.61570 0.63299 0.63711 0.65049 0.66183 0.66528 0.68146 0.70373 0.70920 0.72756 0.73270 0.76090 0.78338 0.80432 0.80694 0.82783 0.84359 0.87415 0.87770 0.89593 0.91672 0.92084 0.93354 0.94822 0.95623 0.98104 0.98977 1.02587 1.04242 1.05697 1.08091 1.10822 1.11700 1.15904 1.16343 1.18219 1.18956 1.24770 1.25410 1.28434 1.33042 1.35962 1.40885 1.46533 1.47880 1.49529 1.64989 22.25245 22.38386 22.41162 22.48959 22.54142 22.54232 22.56101 22.58703 22.62241 22.66143 22.66772 22.68045 22.68890 22.76409 22.76448 31.35926 31.49389 31.52543 41.53259 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 O N N N 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 -0.215514 -0.058383 0.011932 -0.405614 0.012421 -0.012480 0.326095 0.336417 -0.357688 -0.357204 -0.371282 -0.380062 -0.228899 -0.234490 -0.222788 -0.231360 -0.233520 -0.240418 0.051319 0.261240 0.278206 0.256741 0.258591 0.233645 0.234547 0.232586 0.231347 0.234251 0.233397 0.356968 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 N N N C C C C C C C C C C C C C C C -0.215514 -0.058383 0.011932 -0.048646 0.012421 -0.012480 0.326095 0.336417 -0.096448 -0.078998 -0.114540 -0.121471 0.004746 0.000057 0.009798 -0.000013 0.000731 -0.007021 0.051319 0.00000 2.04201012e+00 9.86569383e-01 -3.70144297e-01 2.41363721e+02 2.10828278e+01 2.32424256e+02 -1.99540520e+01 1.59097867e+01 1.09278600e+02 -6.0544 -2.5439 -0.0002 0.0001 0.0006 6.2759 47.2295 50.3165 54.0816 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.2279 50.3095 54.0767 80.1473 97.8045 131.0313 168.4401 225.3232 247.7154 272.1322 334.9052 350.0222 401.5496 403.4669 406.7506 432.6197 490.6269 504.7740 561.1772 601.8820 608.1079 616.8903 619.0458 672.2720 684.7760 698.7509 701.3076 728.0629 750.2876 759.5404 774.5110 795.3654 852.5101 855.1947 872.9253 926.1763 937.3005 974.1371 979.8025 984.5328 989.0090 989.3610 998.3359 1002.2405 1005.7821 1030.4627 1038.8030 1081.2724 1085.8887 1109.1516 1160.3117 1174.8975 1175.6656 1192.9901 1195.3760 1291.8070 1313.3989 1321.4844 1347.5321 1358.3049 1377.7078 1383.9210 1431.9632 1432.9903 1450.2260 1482.6807 1487.3780 1510.1411 1583.2364 1585.4445 1607.4653 1611.4087 1648.5001 3129.5496 3131.1471 3138.4313 3142.8366 3150.9955 3155.6676 3159.6888 3165.9564 3170.6382 3173.8495 3521.6846 5.9724 4.0017 5.0473 5.0337 4.9695 5.6463 6.6714 5.4117 6.3086 5.6460 5.9989 6.3377 2.9617 7.2467 2.9262 7.1634 3.9359 4.9174 5.1343 7.3611 7.5641 6.7522 7.0047 3.4416 6.3621 1.8336 1.7462 4.4409 4.0242 1.5695 1.8713 3.1071 1.2489 1.2618 6.8723 1.4037 1.4152 4.2295 1.5218 1.5387 5.5128 5.8189 1.3226 1.4182 4.8805 2.0948 2.2979 1.8850 1.7000 3.4531 4.5930 1.0555 1.0559 1.1158 1.1271 4.5959 1.6306 1.3616 2.4643 3.8936 7.5617 8.4615 2.0791 2.1615 2.3845 2.2946 2.5436 7.6229 5.9405 6.0910 5.9376 5.9993 7.3110 1.0849 1.0854 1.0882 1.0889 1.0927 1.0933 1.0963 1.0957 1.1013 1.1005 1.0794 0.0078 0.0060 0.0087 0.0191 0.0280 0.0571 0.1115 0.1619 0.2281 0.2463 0.3964 0.4575 0.2814 0.6950 0.2852 0.7899 0.5582 0.7382 0.9526 1.5711 1.6481 1.5140 1.5816 0.9164 1.7577 0.5275 0.5060 1.3869 1.3347 0.5335 0.6614 1.1581 0.5348 0.5437 3.0854 0.7094 0.7325 2.3647 0.8607 0.8787 3.1770 3.3558 0.7767 0.8394 2.9089 1.3105 1.4610 1.2985 1.1810 2.5029 3.6433 0.8584 0.8599 0.9356 0.9489 4.5187 1.6573 1.4010 2.6364 4.2325 8.4564 9.5482 2.5118 2.6151 2.9547 2.9720 3.3154 10.2425 8.7734 9.0206 9.0394 9.1783 11.7059 6.2607 6.2695 6.3149 6.3369 6.3924 6.4146 6.4485 6.4704 6.5233 6.5315 7.8874 2.3075 0.1272 1.0520 0.3298 2.1942 0.9786 1.4297 0.8415 0.5134 0.4218 1.0986 2.2368 0.8455 4.7359 1.2690 1.4760 1.7334 11.8089 10.9884 9.1478 0.3703 1.4861 0.6397 6.4704 5.3337 28.7953 85.6886 7.0473 47.7298 101.5626 29.5046 23.9657 0.6915 2.8213 19.3306 2.5088 3.6590 23.3236 2.5161 8.6905 0.0896 4.8671 0.1480 3.3768 50.4946 2.0890 9.4411 33.3281 10.6575 30.0404 34.0228 0.2116 0.1141 7.4880 2.3874 35.4656 23.9768 3.4883 75.2540 57.9591 0.1987 6.9560 5.6826 28.9762 8.0664 5.3175 17.9228 156.7687 0.0488 6.4449 45.2952 4.0529 639.8716 0.8403 0.0818 4.1207 7.6262 22.1261 20.3843 21.1817 13.9285 15.5032 15.5555 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