Gaussian 09 GINC-KIMIK2034 CBGUSER 000267909 EM64L-G09RevD.01 2-Mar-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 214.1801999999999 0 1 AuxInfo=1/0/N:12,10,8,7,9,11,14,13,15,4,5,6,2,3,1/CRV:7.3,8.3,9.3,11.2,13.1,14.1/rA:30SO1O1NN2NCCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s8;s1s9;s10;s1s5;s2s4s13;s3s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28143.inp" -scrdir="/scratch/" chk=000267909.chk nprocshared=4 mem=7GB #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 000267909 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 11 13 14 15 14 15 29 6 13 15 30 8 9 16 17 10 18 19 11 20 21 12 22 23 24 25 26 27 28 14 1.8221 1.7412 1.2031 1.2101 1.4356 1.4201 1.0307 1.3546 1.3066 1.4335 1.0299 1.5342 1.5373 1.1074 1.1074 1.5353 1.1073 1.1073 1.5234 1.1103 1.1103 1.5268 1.1077 1.1077 1.1069 1.1069 1.0961 1.096 1.0959 1.4911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 14 15 6 5 5 15 8 8 8 9 9 16 7 7 7 10 10 18 7 7 7 11 11 20 8 8 8 12 12 22 1 1 1 9 9 24 10 10 10 26 26 27 1 1 5 2 2 4 3 3 4 1 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 13 15 29 29 13 15 30 30 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 9 24 25 24 25 25 26 27 28 27 28 28 5 14 14 4 13 13 4 6 6 104.1865 124.1467 118.6725 117.1809 118.5912 124.9731 115.7138 119.3132 111.1954 109.851 109.8524 109.9537 109.9553 105.8971 111.405 110.056 110.0581 109.7388 109.7378 105.6871 110.5687 109.3915 109.393 110.7495 110.7501 105.8712 111.6395 109.9057 109.9066 109.6859 109.6868 105.8519 105.5946 110.3634 110.3632 111.9468 111.9465 106.6842 111.6718 111.6703 111.1769 107.3559 107.3631 107.3655 122.0472 112.3202 125.6326 119.7868 128.0957 112.1175 123.8818 121.5793 114.539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 15 15 29 29 14 14 29 29 13 13 6 6 5 5 30 30 9 9 9 16 16 16 17 17 17 8 8 8 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 1 1 5 5 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 11 11 11 13 13 14 14 14 14 15 15 15 15 6 6 13 13 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 9 24 25 5 14 2 13 2 13 3 6 3 6 15 30 1 14 3 4 3 4 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 1 24 25 1 24 25 1 24 25 26 27 28 26 27 28 26 27 28 2 4 2 4 179.9996 58.8355 -58.8367 0.003 -179.9979 -179.9992 0.0008 0.0003 -179.9997 179.999 -0.0008 -0.0006 179.9997 -0.0009 180.0 179.9999 0.0009 -179.999 0.0008 0.0002 179.9999 -179.9847 58.0584 -58.0277 58.0677 -63.8892 -179.9753 -58.0341 -179.991 63.9229 179.9828 -57.792 57.756 -58.1292 64.0959 179.6439 58.092 -179.6828 -64.1348 -179.9888 58.0672 -58.043 -57.8485 -179.7926 64.0973 57.869 -64.075 179.8148 -179.9956 -59.8657 59.8748 58.5787 178.7086 -61.5509 -58.5678 61.5622 -178.6973 60.0553 -60.1635 179.9449 -177.874 61.9071 -57.9844 -62.0171 177.764 57.8725 0.0001 -179.9999 179.9992 -0.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 180 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= 7750 NPrTT= 38585 LenC2= 6346 LenP2D= 20172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.56D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00245 0.00296 0.00303 0.00392 0.00413 0.01039 0.01146 0.01192 0.01312 0.01354 0.01447 0.01538 0.02139 0.03430 0.03464 0.03492 0.03645 0.04196 0.04774 0.04791 0.04817 0.04838 0.04936 0.05092 0.05493 0.05556 0.08188 0.08317 0.08381 0.08397 0.10357 0.11982 0.12175 0.12237 0.12258 0.13534 0.13737 0.15941 0.16000 0.16025 0.16105 0.17307 0.20928 0.21907 0.21923 0.22031 0.22386 0.23273 0.23547 0.24456 0.24996 0.25107 0.25711 0.27285 0.28744 0.28920 0.29059 0.29702 0.29914 0.32246 0.32564 0.32578 0.32777 0.32842 0.32849 0.32875 0.32884 0.32891 0.32934 0.32957 0.34048 0.34123 0.34219 0.34619 0.37623 0.39067 0.40616 0.42747 0.43287 0.50161 0.63279 0.88136 1.01406 RFO step: Lambda=-2.96988967D-07. 1 2 3 0.00138839 0.00000101 0.00000000 0.00000080 0.00000033 0.00000033 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 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 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 3.59579 3.41041 2.37761 2.37424 2.67205 2.67149 1.93842 2.62721 2.50965 2.65108 1.92773 2.92113 2.92560 2.09710 2.09720 2.92073 2.09757 2.09741 2.90315 2.09403 2.09371 2.91765 2.09629 2.09609 2.08362 2.08388 2.09067 2.09073 2.08890 2.82225 1.73787 2.21204 2.04398 2.02717 2.04192 2.22371 2.00688 2.05260 1.96656 1.90730 1.90694 1.91012 1.91165 1.85812 1.97480 1.90874 1.90874 1.90629 1.90617 1.85529 1.94562 1.90695 1.90871 1.91847 1.91750 1.86478 1.97008 1.90637 1.90602 1.91126 1.91162 1.85492 1.89820 1.87304 1.87184 1.96131 1.96097 1.89436 1.93786 1.93744 1.94546 1.87820 1.88103 1.88106 2.11430 2.00478 2.16410 2.13272 2.18378 1.96669 2.16593 2.15934 1.95791 3.12878 1.00291 -1.02966 -0.00546 3.13652 -3.14137 0.00042 0.00029 -3.14111 -3.13963 -0.00005 0.00190 3.14148 -0.00042 3.14048 -3.14032 0.00085 3.13961 0.00002 -0.00127 -3.14086 3.13151 1.00239 -1.02271 1.00410 -1.12502 3.13307 -1.02257 3.13150 1.10640 3.13008 -1.02923 1.00624 -1.02729 1.09658 3.13205 1.00363 3.12750 -1.12022 3.13924 1.00866 -1.01315 -1.01345 3.13916 1.11735 1.00884 -1.12174 3.13963 3.12185 -1.09015 1.05236 1.00467 3.07586 -1.06481 -1.04259 1.02860 -3.11208 1.04813 -1.04039 -3.13760 -3.10722 1.08744 -1.00977 -1.07951 3.11515 1.01794 -0.00105 3.14035 3.14095 -0.00085 -0.00008 0.00010 0.00000 0.00014 -0.00003 -0.00001 0.00002 -0.00010 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00004 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00008 -0.00008 0.00009 -0.00008 -0.00001 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00003 0.00004 -0.00007 0.00001 0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00005 0.00004 -0.00005 0.00004 0.00002 0.00002 0.00000 0.00001 0.00005 -0.00004 0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00057 0.00026 -0.00004 0.00004 0.00025 -0.00018 0.00002 -0.00041 -0.00003 0.00020 0.00000 0.00000 -0.00008 0.00002 0.00001 0.00000 0.00001 0.00002 0.00018 0.00001 0.00002 0.00001 0.00001 0.00001 0.00003 0.00002 0.00004 0.00003 0.00003 -0.00003 -0.00003 0.00019 -0.00029 0.00010 0.00023 -0.00001 0.00018 -0.00017 -0.00002 -0.00001 0.00000 0.00004 -0.00002 0.00001 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00006 0.00006 0.00000 -0.00008 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00011 0.00022 0.00024 -0.00019 -0.00019 -0.00016 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00011 -0.00009 -0.00011 0.00027 -0.00016 0.00021 -0.00005 -0.00016 0.00072 0.00074 0.00069 0.00036 0.00009 -0.00008 -0.00043 -0.00009 -0.00044 -0.00109 0.00082 -0.00108 0.00083 0.00030 0.00041 -0.00010 0.00019 0.00114 -0.00076 0.00104 -0.00087 0.00046 0.00046 0.00047 0.00044 0.00043 0.00044 0.00043 0.00043 0.00043 0.00054 0.00052 0.00055 0.00054 0.00052 0.00055 0.00057 0.00054 0.00058 0.00013 0.00013 0.00012 0.00012 0.00012 0.00012 0.00013 0.00013 0.00012 0.00077 0.00100 0.00052 0.00071 0.00094 0.00046 0.00078 0.00101 0.00053 -0.00013 -0.00013 -0.00013 -0.00014 -0.00014 -0.00014 -0.00013 -0.00013 -0.00013 -0.00021 0.00015 -0.00049 -0.00013 0.00007 0.00004 -0.00001 0.00006 -0.00022 0.00012 0.00003 0.00012 0.00006 -0.00016 0.00000 0.00002 0.00006 -0.00001 -0.00001 0.00008 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00006 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00026 -0.00023 0.00022 -0.00014 -0.00008 0.00006 -0.00004 -0.00009 0.00013 -0.00001 0.00001 -0.00003 -0.00002 0.00010 -0.00004 0.00007 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 0.00010 0.00004 0.00013 -0.00014 -0.00018 0.00005 0.00008 -0.00004 -0.00006 0.00001 0.00002 -0.00001 0.00011 0.00001 0.00000 -0.00008 -0.00003 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00018 -0.00003 -0.00015 -0.00011 0.00016 -0.00005 -0.00178 -0.00175 -0.00175 -0.00075 -0.00045 -0.00007 -0.00015 -0.00004 -0.00012 -0.00009 0.00012 -0.00012 0.00009 0.00004 0.00001 0.00026 -0.00007 0.00015 -0.00006 0.00017 -0.00003 -0.00083 -0.00085 -0.00083 -0.00080 -0.00082 -0.00080 -0.00073 -0.00075 -0.00073 -0.00105 -0.00113 -0.00098 -0.00107 -0.00115 -0.00100 -0.00108 -0.00116 -0.00101 -0.00031 -0.00034 -0.00027 -0.00028 -0.00030 -0.00023 -0.00032 -0.00035 -0.00028 -0.00141 -0.00137 -0.00146 -0.00143 -0.00140 -0.00148 -0.00130 -0.00127 -0.00135 0.00011 0.00015 0.00014 0.00011 0.00015 0.00014 0.00011 0.00015 0.00014 -0.00027 -0.00019 0.00004 0.00012 -0.00050 0.00030 -0.00005 0.00010 0.00004 -0.00005 0.00005 -0.00029 0.00003 0.00004 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00008 0.00002 0.00001 0.00015 0.00001 0.00001 0.00007 0.00001 0.00000 0.00003 0.00003 0.00005 0.00005 0.00004 0.00023 -0.00026 0.00041 -0.00042 0.00002 0.00028 -0.00005 0.00009 -0.00004 -0.00003 0.00000 -0.00003 0.00002 0.00008 -0.00003 0.00011 -0.00002 -0.00003 -0.00003 -0.00004 0.00000 0.00016 0.00010 0.00013 -0.00021 -0.00022 0.00004 0.00008 -0.00006 -0.00005 0.00001 0.00002 0.00000 0.00022 0.00023 0.00024 -0.00027 -0.00022 -0.00016 0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00015 -0.00013 0.00007 0.00024 -0.00031 0.00010 0.00011 -0.00021 -0.00106 -0.00101 -0.00106 -0.00040 -0.00037 -0.00015 -0.00058 -0.00013 -0.00055 -0.00118 0.00094 -0.00120 0.00092 0.00034 0.00042 0.00015 0.00012 0.00129 -0.00082 0.00121 -0.00090 -0.00036 -0.00039 -0.00036 -0.00036 -0.00038 -0.00036 -0.00030 -0.00033 -0.00030 -0.00051 -0.00061 -0.00043 -0.00053 -0.00063 -0.00045 -0.00051 -0.00061 -0.00043 -0.00019 -0.00021 -0.00015 -0.00016 -0.00018 -0.00012 -0.00019 -0.00022 -0.00015 -0.00064 -0.00037 -0.00095 -0.00072 -0.00045 -0.00103 -0.00052 -0.00025 -0.00083 -0.00002 0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00048 -0.00004 -0.00045 -0.00001 3.59529 3.41070 2.37756 2.37434 2.67209 2.67143 1.93847 2.62691 2.50967 2.65112 1.92774 2.92116 2.92557 2.09710 2.09721 2.92081 2.09759 2.09743 2.90331 2.09404 2.09372 2.91772 2.09630 2.09609 2.08365 2.08390 2.09072 2.09078 2.08894 2.82248 1.73761 2.21244 2.04355 2.02719 2.04221 2.22366 2.00697 2.05255 1.96653 1.90729 1.90691 1.91013 1.91173 1.85808 1.97491 1.90872 1.90870 1.90626 1.90613 1.85529 1.94577 1.90705 1.90884 1.91826 1.91729 1.86483 1.97017 1.90631 1.90597 1.91127 1.91163 1.85492 1.89842 1.87327 1.87208 1.96105 1.96075 1.89420 1.93786 1.93742 1.94549 1.87817 1.88103 1.88107 2.11428 2.00493 2.16398 2.13279 2.18402 1.96638 2.16603 2.15945 1.95771 3.12772 1.00191 -1.03072 -0.00586 3.13615 -3.14152 -0.00016 0.00016 3.14152 -3.14081 0.00090 0.00070 -3.14078 -0.00007 3.14090 -3.14017 0.00097 3.14089 -0.00081 -0.00006 3.14142 3.13115 1.00200 -1.02307 1.00374 -1.12541 3.13271 -1.02287 3.13117 1.10610 3.12957 -1.02985 1.00581 -1.02782 1.09595 3.13160 1.00312 3.12689 -1.12065 3.13906 1.00845 -1.01330 -1.01360 3.13898 1.11723 1.00865 -1.12196 3.13948 3.12121 -1.09052 1.05142 1.00395 3.07541 -1.06584 -1.04311 1.02835 -3.11290 1.04811 -1.04037 -3.13760 -3.10725 1.08745 -1.00978 -1.07953 3.11518 1.01795 -0.00153 3.14031 3.14050 -0.00086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000029 0.004626 0.001389 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.412050e-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 1 1 2 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 11 13 14 15 14 15 29 6 13 15 30 8 9 16 17 10 18 19 11 20 21 12 22 23 24 25 26 27 28 14 1.9028 1.8047 1.2582 1.2564 1.414 1.4137 1.0258 1.3903 1.328 1.4029 1.0201 1.5458 1.5482 1.1097 1.1098 1.5456 1.11 1.1099 1.5363 1.1081 1.1079 1.544 1.1093 1.1092 1.1026 1.1027 1.1063 1.1064 1.1054 1.4935 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 11 14 14 15 6 5 5 15 8 8 8 9 9 16 7 7 7 10 10 18 7 7 7 11 11 20 8 8 8 12 12 22 1 1 1 9 9 24 10 10 10 26 26 27 1 1 5 2 2 4 3 3 4 1 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 13 15 29 29 13 15 30 30 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 9 24 25 24 25 25 26 27 28 27 28 28 5 14 14 4 13 13 4 6 6 99.5727 126.7403 117.1114 116.1484 116.9935 127.4091 114.9858 117.6051 112.6754 109.2801 109.2598 109.4416 109.5295 106.4622 113.1479 109.3628 109.3625 109.2221 109.2154 106.3003 111.4756 109.2601 109.3612 109.9203 109.8648 106.8441 112.8775 109.2269 109.2071 109.507 109.5275 106.2793 108.7589 107.3175 107.2485 112.375 112.3553 108.5389 111.0314 111.0071 111.4669 107.6129 107.7749 107.7769 121.1404 114.8656 123.9939 122.1957 125.1214 112.6829 124.0988 123.7209 112.1802 -DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 13 13 11 11 15 15 29 29 14 14 29 29 13 13 6 6 5 5 30 30 9 9 9 16 16 16 17 17 17 8 8 8 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 1 1 5 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 11 11 11 13 13 14 14 14 14 15 15 15 15 6 6 13 13 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 9 24 25 5 14 2 13 2 13 3 6 3 6 15 30 1 14 3 4 3 4 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 1 24 25 1 24 25 1 24 25 26 27 28 26 27 28 26 27 28 2 4 2 179.266 57.4626 -58.995 -0.313 179.7092 -179.9873 0.0238 0.0164 180.0275 -179.8876 -0.0027 0.1088 -180.0064 -0.0238 179.936 -179.927 0.0487 179.8862 0.0009 -0.0727 180.0419 179.4222 57.4325 -58.597 57.5306 -64.4591 179.5115 -58.5887 179.4216 63.3921 179.3406 -58.9707 57.6531 -58.8593 62.8295 179.4532 57.5039 179.1926 -64.1836 179.8655 57.7921 -58.0492 -58.0661 179.8606 64.0192 57.8023 -64.2711 179.8876 178.8687 -62.4608 60.296 57.5635 176.2339 -61.0093 -59.7361 58.9344 -178.3088 60.0537 -59.6099 -179.7712 -178.0306 62.3058 -57.8555 -61.8514 178.485 58.3237 -0.0599 179.9286 179.963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 214.1801999999999 AuxInfo=1/0/N:12,10,8,7,9,11,14,13,15,4,5,6,2,3,1/CRV:7.3,8.3,9.3,11.2,13.1,14.1/rA:30SO1O1NN2NCCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s8;s1s9;s10;s1s5;s2s4s13;s3s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.969808 0.000000 5.749586 4.607292 0.000000 3.987413 2.285752 2.323171 0.000000 2.674592 3.605974 3.559547 2.805663 0.000000 3.923154 4.026267 2.310080 2.400538 1.354606 0.000000 4.089400 7.058170 8.916289 7.752008 5.358223 6.646097 0.000000 5.197941 8.101351 10.365230 9.056328 6.808141 8.121953 1.534231 0.000000 2.670784 5.608356 7.971050 6.537186 4.458726 5.808495 1.537325 2.534313 0.000000 6.561027 9.509577 11.396965 10.287794 7.851777 9.103810 2.535818 1.535310 3.901251 0.000000 1.822072 4.715912 6.496731 5.236195 2.955468 4.297510 2.515892 3.881146 1.523398 5.051709 0.000000 7.728844 10.613277 12.811554 11.580764 9.253800 10.535532 3.895578 2.533243 5.067554 1.526840 6.374289 0.000000 1.741188 2.425794 4.009872 2.428232 1.306635 2.288301 5.326402 6.633653 4.125934 7.861751 2.811893 9.154668 0.000000 2.688322 1.203123 3.636140 1.435637 2.490123 2.823662 6.659627 7.865892 5.331588 9.178589 4.181045 10.399134 1.491080 0.000000 4.540285 3.596820 1.210149 1.420071 2.473086 1.433545 7.814098 9.235086 6.806070 10.320046 5.355234 11.707083 2.801735 2.523164 0.000000 4.415217 7.337714 8.828501 7.834784 5.326072 6.545711 1.107419 2.175809 2.179842 2.767141 2.748592 4.188458 5.455778 6.839651 7.775430 0.000000 4.415025 7.337479 8.828066 7.834424 5.325671 6.545275 1.107417 2.175824 2.179861 2.766894 2.748319 4.188420 5.455452 6.839351 7.775014 1.767650 0.000000 5.281255 8.079038 10.615446 9.187206 7.096206 8.423991 2.178319 1.107266 2.767417 2.175202 4.180325 2.763782 6.802121 7.944058 9.464227 2.541124 3.094805 0.000000 5.280834 8.078520 10.614988 9.186707 7.095817 8.423586 2.178345 1.107266 2.767204 2.175188 4.180019 2.763928 6.801678 7.943562 9.463768 3.094812 2.541399 1.764958 0.000000 2.837231 5.584402 8.301615 6.725660 4.894258 6.230956 2.174795 2.756999 1.110347 4.186224 2.179944 5.177724 4.399538 5.454611 7.121741 2.538533 3.094712 2.525487 3.082944 0.000000 2.837135 5.584255 8.301587 6.725575 4.894261 6.230956 2.174813 2.756732 1.110345 4.185895 2.179950 5.177404 4.399477 5.454505 7.121703 3.094710 2.538839 3.082867 2.524965 1.772020 0.000000 6.769983 9.719864 11.329215 10.351217 7.830778 9.031617 2.768406 2.177689 4.197449 1.107728 5.172638 2.167439 7.950952 9.311000 10.291643 3.092388 2.536920 3.093498 2.539588 4.731071 4.387222 0.000000 6.770204 9.720201 11.329427 10.351499 7.830922 9.031770 2.768225 2.177698 4.197497 1.107724 5.172721 2.167448 7.951172 9.311291 10.291863 2.536994 3.091679 2.539764 3.093493 4.387652 4.730821 1.767614 0.000000 2.438996 5.085050 6.335408 5.314474 2.858262 4.102838 2.788995 4.214657 2.192337 5.214409 1.106874 6.598565 3.008520 4.419952 5.257249 3.113470 2.559786 4.756534 4.414491 3.113632 2.558903 5.096700 5.395911 0.000000 2.438994 5.085083 6.335413 5.314500 2.858242 4.102830 2.789063 4.214881 2.192333 5.214758 1.106875 6.598881 3.008528 4.419978 5.257258 2.560157 3.113127 4.414975 4.756459 2.558819 3.113632 5.396260 5.097147 1.775901 0.000000 7.831100 10.644371 13.054234 11.727437 9.506877 10.808025 4.227042 2.803891 5.231887 2.183709 6.601570 1.096054 9.320829 10.504112 11.929226 4.420305 4.760251 2.580358 3.126491 5.105788 5.403146 3.092001 2.537781 6.994035 6.766493 0.000000 7.831861 10.645130 13.054597 11.727986 9.507318 10.808388 4.227693 2.804715 5.232735 2.183687 6.602191 1.096049 9.321420 10.504761 11.929647 4.760850 4.420702 3.127555 2.581441 5.404556 5.106343 2.537035 3.091965 6.766597 6.994917 1.766178 0.000000 8.673020 11.592013 13.568827 12.454263 10.027545 11.271467 4.706661 3.491773 6.002236 2.177452 7.220637 1.095940 10.026509 11.319338 12.496828 4.866765 4.866982 3.773775 3.774335 6.161798 6.161737 2.504632 2.503941 7.369107 7.369238 1.766172 1.766195 0.000000 4.813381 2.531715 2.567031 1.030700 3.836231 3.333782 8.700762 9.962496 7.431072 11.233628 6.190330 12.493904 3.381155 2.131509 2.101464 8.807403 8.807053 10.053266 10.052743 7.560816 7.560712 11.317330 11.317645 6.295501 6.295534 12.611561 12.612136 13.390940 0.000000 4.700873 5.055712 2.574910 3.344187 2.026358 1.029860 6.892408 8.410832 6.259271 9.249949 4.737815 10.728584 3.193024 3.852848 2.135709 6.694600 6.694135 8.780956 8.780594 6.754895 6.754929 9.104276 9.104371 4.413102 4.413080 11.055728 11.055988 11.386082 4.202224 0.000000 1.6870596 0.1502880 0.1387118 -14.06783 -10.06110 -10.04297 -9.98470 -9.93269 -9.90702 -9.89792 -9.89166 -9.89104 -9.87836 -7.70965 -5.73290 -5.72631 -5.71935 -1.03014 -1.01334 -0.97502 -0.87345 -0.81768 -0.75919 -0.72873 -0.69675 -0.66224 -0.62764 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 0.74105 1.22734 0.97781 1.00724 1.08910 0.83021 1.78903 1.79800 1.80974 0.21170 0.21031 0.20894 0.58868 0.70387 0.84658 0.23307 0.51359 0.87180 1.13245 0.85920 0.97617 0.83114 1.31723 1.07707 1.01585 0.42478 0.17918 0.34876 1.13244 0.85925 0.97331 0.82376 1.11491 1.23887 1.06148 0.25590 0.37480 0.37282 1.15925 0.83104 0.83433 0.73203 0.98814 0.96302 1.14869 0.18501 0.10698 0.47743 1.15977 0.83024 0.88991 0.74319 0.99300 1.02094 0.89306 0.05417 0.03170 0.26966 1.15919 0.83115 0.83095 0.73905 0.90479 0.99351 1.19244 0.08840 0.23820 0.45460 1.17429 0.81421 0.72452 0.61350 0.86368 0.87814 0.91912 0.05138 0.13418 0.19516 1.17429 0.81423 0.72544 0.60696 0.86235 0.88045 0.91780 0.04058 0.13203 0.19812 1.17427 0.81422 0.72049 0.62667 0.84833 0.88945 0.93052 0.03219 0.13986 0.18359 1.17429 0.81427 0.72481 0.60026 0.86125 0.88177 0.91779 0.04403 0.14212 0.19698 1.17428 0.81413 0.72195 0.77445 0.83846 0.87187 0.95984 0.07793 0.11598 0.34747 1.17422 0.81434 0.72629 0.67396 0.88578 0.91113 0.92270 0.15738 0.20823 0.23303 1.17423 0.81420 0.75755 0.58788 0.90677 0.88007 0.85538 0.12488 0.03927 0.27046 1.17449 0.81405 0.79839 0.15739 0.86973 0.88907 0.76022 0.06422 0.08059 0.14097 1.17443 0.81447 0.79549 0.10724 0.86877 0.85487 0.79759 0.06837 0.14138 0.14994 0.51421 0.29032 0.51421 0.29035 0.51429 0.29252 0.51429 0.29252 0.51087 0.26842 0.51087 0.26842 0.51477 0.28832 0.51477 0.28833 0.50730 0.21485 0.50730 0.21484 0.51488 0.27096 0.51488 0.27094 0.51536 0.26450 0.47692 0.15594 0.48149 0.15773 -3.0659 2.2807 0.0502 3.8215 -104.3236 -103.9483 -96.5391 -2.6902 -0.0867 -0.1916 -2.7199 -2.3447 5.0645 -2.6902 -0.0867 -0.1916 -14.4190 62.9968 0.6271 6.5813 -45.9738 -1.3174 23.6186 6.8388 1.2385 -0.5509 -9607.7542 -819.1848 -137.6995 -414.7173 -22.5934 125.8761 -8.7724 -9.5751 -7.9342 -1709.5032 -1499.4933 -152.3945 -6.2873 -1.0865 10.6518 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 0 214.1801999999999 AuxInfo=1/0/N:12,10,8,7,9,11,14,13,15,4,5,6,2,3,1/CRV:7.3,8.3,9.3,11.2,13.1,14.1/rA:30SO1O1NN2NCCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s8;s1s9;s10;s1s5;s2s4s13;s3s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.037708 0.000000 5.905740 4.700324 0.000000 4.059824 2.340548 2.359777 0.000000 2.738537 3.646683 3.645869 2.788704 0.000000 4.014143 4.052083 2.345983 2.337535 1.390257 0.000000 4.228875 7.257929 8.908864 7.775417 5.281977 6.575850 0.000000 5.373589 8.397447 10.411033 9.157873 6.769840 8.089786 1.545797 0.000000 2.803749 5.837142 8.062559 6.630372 4.435156 5.813261 1.548160 2.575160 0.000000 6.750844 9.788493 11.382980 10.349759 7.798064 9.037466 2.580059 1.545585 3.960294 0.000000 1.902810 4.812773 6.541140 5.236357 2.903721 4.277874 2.549208 3.934636 1.536283 5.129259 0.000000 7.945598 10.962778 12.851108 11.707674 9.236960 10.509786 3.958426 2.574500 5.149620 1.543954 6.472004 0.000000 1.804711 2.444491 4.101835 2.420440 1.328048 2.317884 5.380232 6.739832 4.211139 7.959834 2.831928 9.295251 0.000000 2.784622 1.258176 3.675415 1.413988 2.492393 2.794078 6.782948 8.071719 5.502972 9.359410 4.242548 10.643609 1.493470 0.000000 4.649574 3.662558 1.256395 1.413690 2.504127 1.402894 7.784652 9.262712 6.862760 10.299997 5.356712 11.740771 2.846143 2.527721 0.000000 4.534796 7.482933 8.777636 7.808021 5.232775 6.450545 1.109736 2.180326 2.184492 2.804983 2.782415 4.245693 5.482230 6.913303 7.704509 0.000000 4.544048 7.494689 8.749751 7.798297 5.206125 6.418997 1.109790 2.180103 2.185669 2.812991 2.772986 4.249434 5.474088 6.912970 7.681313 1.777964 0.000000 5.446805 8.399661 10.714161 9.331245 7.086481 8.431039 2.181583 1.109985 2.798225 2.179574 4.227964 2.802005 6.926456 8.180680 9.538442 2.539179 3.096167 0.000000 5.463885 8.420182 10.694514 9.329481 7.070316 8.409510 2.181519 1.109903 2.807388 2.179426 4.226977 2.799790 6.926545 8.188333 9.523711 3.096235 2.531619 1.776377 0.000000 2.949141 5.846343 8.443371 6.866140 4.898565 6.271652 2.180934 2.808652 1.108111 4.246331 2.179018 5.269054 4.503030 5.663190 7.224863 2.530205 3.097760 2.574456 3.143798 0.000000 2.968781 5.866831 8.429538 6.866686 4.884914 6.254892 2.182118 2.799761 1.107942 4.247057 2.178179 5.263254 4.504355 5.672002 7.214521 3.097707 2.542101 3.113713 2.574773 1.779595 0.000000 6.954295 9.967580 11.257387 10.367243 7.745567 8.922149 2.805967 2.179134 4.251053 1.109309 5.243652 2.181328 8.023890 9.455175 10.221077 3.123392 2.582175 3.094020 2.534452 4.782942 4.446616 0.000000 6.942132 9.951532 11.278732 10.370899 7.762775 8.945127 2.807630 2.178797 4.245975 1.109201 5.246251 2.181513 8.025719 9.450262 10.237305 2.575320 3.139404 2.532531 3.093611 4.430262 4.779063 1.775030 0.000000 2.466873 5.086978 6.278301 5.206364 2.725015 3.997456 2.849791 4.282667 2.205795 5.322443 1.102604 6.718791 2.943904 4.376958 5.156375 3.188112 2.621602 4.813924 4.462476 3.112920 2.543500 5.203679 5.509928 0.000000 2.465986 5.087531 6.301083 5.220014 2.751457 4.023836 2.832409 4.277629 2.205656 5.304416 1.102740 6.709620 2.957310 4.384901 5.177306 2.611972 3.145616 4.475748 4.809211 2.557275 3.112800 5.475228 5.187288 1.790236 0.000000 8.039349 11.009273 13.135008 11.885047 9.509471 10.811231 4.284168 2.843781 5.307617 2.198589 6.694789 1.106334 9.472939 10.769389 11.997848 4.472706 4.816280 2.618476 3.165183 5.192807 5.480978 3.108147 2.546540 7.107187 6.875197 0.000000 8.045158 11.018855 13.113807 11.877981 9.492324 10.789453 4.280074 2.839958 5.307232 2.198306 6.689042 1.106366 9.467435 10.769368 11.980843 4.809274 4.468878 3.162900 2.611852 5.493573 5.186571 2.548910 3.108141 6.867901 7.093272 1.785708 0.000000 8.893953 11.926209 13.565178 12.551310 9.995761 11.219266 4.777210 3.537659 6.090429 2.203375 7.324840 1.105397 10.156698 11.543509 12.495556 4.932630 4.937759 3.818816 3.815264 6.257304 6.254591 2.526724 2.529939 7.501337 7.486859 1.786771 1.786819 0.000000 4.870593 2.556327 2.572886 1.025768 3.814466 3.265821 8.739011 10.089856 7.539114 11.317902 6.191496 12.651426 3.359683 2.091302 2.080588 8.789229 8.783186 10.226533 10.228396 7.720468 7.724263 11.352729 11.353020 6.186309 6.197775 12.802714 12.798384 13.515964 0.000000 4.780422 5.071850 2.576935 3.271438 2.042434 1.020112 6.756717 8.298681 6.210681 9.096958 4.691465 10.609382 3.212345 3.813726 2.082070 6.541030 6.498570 8.712461 8.681292 6.743228 6.719079 8.903957 8.937343 4.293493 4.324210 10.969766 10.940417 11.236616 4.123055 0.000000 1.5023179 0.1480912 0.1354981 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= 175 176 176 176 176 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 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= 7750 NPrTT= 38585 LenC2= 6316 LenP2D= 20022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.66D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1063.36637493507 -1063.08126145968 0.285113475386 -1063.64734661811 -0.566085158428 -1063.71329490977 -0.065948291659 -1063.75201682179 -0.038721912026 -1063.78473810803 -0.032721286242 -1063.78687494410 -0.002136836061 -1063.78704000977 -0.000165065672 -1063.78705969233 -0.000019682559 -1063.78706173066 -0.000002038338 -1063.78724483576 -0.000183105096 -1063.78724463705 0.000000198714 -1063.78724482352 -0.000000186477 -1063.78724497686 -0.000000153340 -1063.78724502783 -0.000000050970 -1063.78724503097 -0.000000003139 -1063.78724503112 -0.000000000145 -1063.78724503114 -0.000000000025 -1063.78724503 18 1.060322840938e+03 -4.599280482675e+03 1.425109503618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20621822e+00 8.97299498e-01 1.97353543e-02 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009637337 -0.032578128 -0.000835136 -0.009866595 -0.080721565 -0.002049459 0.061243775 0.032298915 0.000952290 -0.016170883 0.013837332 0.000299544 -0.017812555 0.012984278 0.000291384 0.021652480 -0.003579168 -0.000032929 0.000847545 -0.003935470 -0.000097314 -0.000441625 0.004765321 0.000123602 -0.007045501 0.000495717 -0.000003002 -0.000772026 -0.000010090 0.000001874 -0.005266678 0.017862120 0.000429056 -0.005770022 0.002569526 0.000051858 0.013261090 -0.008307960 -0.000182983 0.025800838 0.074319882 0.001928123 -0.049630889 -0.018164540 -0.000556555 -0.000229402 -0.000136743 0.001785329 -0.000236155 -0.000031209 -0.001788651 0.000128532 0.000082322 0.002009592 0.000129855 0.000199412 -0.002008387 0.001183743 0.001746327 -0.000191037 0.001176315 0.001753692 0.000275760 0.000812459 -0.000128299 -0.001164218 0.000808743 -0.000199602 0.001165741 0.000566242 -0.002618068 0.000301882 0.000562670 -0.002596224 -0.000427781 0.000115540 -0.003841030 0.005510663 0.000143227 -0.003563876 -0.005700613 -0.005578158 0.003873556 0.000080639 -0.004304100 0.002525161 0.000051426 0.004328872 -0.008901589 -0.000220699 0.080721565 0.016329063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1063.80387884490 -1063.80391069891 -0.000031854011 -1063.80390980899 0.000000889923 -1063.80391089926 -0.000001090270 -1063.80391090094 -0.000000001684 -1063.80391091858 -0.000000017644 -1063.80391092209 -0.000000003505 -1063.80391092210 -0.000000000012 -1063.80391092213 -0.000000000025 -1063.80391092 9 1.059610084011e+03 -4.569760504242e+03 1.410713874186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 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 -88.114221 -18.775311 -18.768650 -14.097477 -14.079337 -14.077165 -10.066079 -10.047501 -9.996652 -9.938629 -9.911159 -9.902771 -9.895762 -9.895003 -9.884319 -7.715084 -5.738348 -5.732710 -5.724905 -1.016948 -0.984020 -0.960151 -0.880522 -0.818217 -0.752411 -0.724515 -0.694454 -0.661793 -0.638730 -0.628721 -0.578226 -0.560301 -0.537325 -0.528837 -0.518975 -0.478392 -0.454537 -0.441251 -0.413636 -0.411667 -0.403393 -0.389670 -0.385388 -0.383762 -0.373914 -0.362939 -0.360666 -0.349470 -0.325781 -0.322039 -0.306280 -0.298584 -0.296721 -0.291473 -0.282379 -0.279075 -0.269494 -0.267543 -0.246762 -0.238284 -0.209698 -0.111822 -0.054577 -0.017150 0.007159 0.033988 0.048174 0.059430 0.078669 0.084543 0.091443 0.097492 0.110424 0.115475 0.133231 0.133819 0.139425 0.146912 0.159544 0.164346 0.171308 0.172971 0.173899 0.180045 0.182805 0.200140 0.202860 0.220942 0.228032 0.234594 0.235867 0.240490 0.250532 0.254599 0.272853 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 0.74109 1.22727 0.97876 1.00678 1.09443 0.85530 1.78804 1.79627 1.80983 0.21218 0.21097 0.20918 0.57069 0.67540 0.84396 0.26942 0.51776 0.88652 1.13256 0.85912 0.97995 0.85682 1.31646 1.03478 1.01386 0.44192 0.20340 0.36465 1.13254 0.85916 0.97724 0.84745 1.09702 1.21095 1.06794 0.28751 0.37446 0.38880 1.15921 0.83106 0.83469 0.71928 0.99843 0.97102 1.14463 0.18802 0.08006 0.46698 1.15991 0.83010 0.89800 0.78361 0.98167 0.98839 0.88852 0.09367 0.01154 0.27881 1.15920 0.83115 0.83313 0.72660 0.90965 0.99656 1.18479 0.09745 0.22956 0.45233 1.17431 0.81423 0.72447 0.61966 0.85668 0.87471 0.91927 0.05203 0.13371 0.19051 1.17432 0.81424 0.72510 0.61345 0.85430 0.87899 0.91713 0.04167 0.13245 0.19557 1.17428 0.81422 0.72101 0.63105 0.83988 0.88951 0.93230 0.02849 0.14416 0.17675 1.17431 0.81428 0.72447 0.60804 0.85357 0.87849 0.91749 0.04480 0.14482 0.19474 1.17437 0.81412 0.72265 0.78520 0.82481 0.84304 0.96029 0.08715 0.13076 0.33242 1.17426 0.81436 0.72488 0.68509 0.87484 0.90783 0.91710 0.15220 0.21167 0.23110 1.17435 0.81420 0.75779 0.59973 0.89087 0.86736 0.82695 0.13042 0.01566 0.26825 1.17453 0.81411 0.79634 0.18833 0.87049 0.87025 0.75410 0.06758 0.06699 0.15380 1.17446 0.81451 0.79638 0.10678 0.86478 0.84832 0.79439 0.06807 0.14293 0.15559 0.51300 0.29457 0.51298 0.29477 0.51312 0.29698 0.51316 0.29668 0.51157 0.27345 0.51165 0.27279 0.51396 0.29082 0.51399 0.29058 0.50873 0.21209 0.50884 0.21221 0.51079 0.27833 0.51078 0.27848 0.51120 0.27123 0.47918 0.14876 0.48626 0.15073 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 S O O N N N C C C C C C C C C H H H H H H H H H H H H H H H 0.306159 -0.203517 -0.243066 -0.393382 0.085784 -0.420423 -0.359578 -0.347206 -0.351633 -0.355022 -0.674806 -0.693341 -0.345588 0.243487 0.233798 0.192433 0.192249 0.189901 0.190163 0.214980 0.215561 0.195228 0.195434 0.279176 0.278944 0.210882 0.210745 0.217565 0.372061 0.363013 0.00000 -1.42891556e+00 8.96085221e-01 4.76449155e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6319 2.2776 0.0121 4.2870 -105.7442 -106.7392 -96.8446 -2.3215 -0.0508 -0.0980 -2.6349 -3.6299 6.2648 -2.3215 -0.0508 -0.0980 -28.3936 68.8308 -0.1768 -11.6906 -44.7861 -0.2847 20.8635 9.4255 0.0989 -0.1281 -9676.8711 -924.1745 -138.3280 -428.9838 -14.2199 125.6174 -3.9053 -7.6619 -2.7455 -1835.0323 -1524.0169 -169.0304 -3.9298 -3.1491 13.6627 0 -1063.8039109 7.415E-9 5.932E-5 -1.9589552,-2.6987354,4.6576906,-1.7259536,-0.0377683,-0.0728812 C01 [X(C9H15N3O2S1)] -1.4289156 0.8960852 0.0047645 @ -0.000143039 -0.000015680 -0.000009009 0.000006832 0.000000546 -0.000009157 0.000120314 0.000067232 0.000115609 -0.000144191 0.000117273 0.000071916 0.000130364 0.000063475 0.000007058 -0.000099891 -0.000063621 0.000069847 0.000020763 -0.000020225 0.000005161 0.000025301 0.000005513 -0.000003127 -0.000111102 0.000037373 -0.000003140 -0.000021114 0.000002712 0.000008285 0.000167954 -0.000116128 -0.000002540 -0.000011771 0.000010719 0.000002979 -0.000014393 0.000090277 0.000010089 0.000140745 -0.000119852 -0.000028577 -0.000066504 -0.000036312 -0.000264225 -0.000002684 -0.000003487 0.000006149 -0.000004889 0.000011474 0.000007326 0.000000532 -0.000010342 -0.000000385 -0.000001751 0.000005869 -0.000011396 0.000024996 -0.000007689 -0.000003309 0.000023450 0.000009437 -0.000016503 0.000004841 0.000003724 0.000007506 0.000005023 -0.000010479 0.000011274 -0.000020910 0.000015762 -0.000000677 -0.000022623 0.000016646 0.000002185 -0.000001005 -0.000020556 0.000009964 0.000000179 -0.000008451 -0.000015720 -0.000011325 0.000007365 0.000007518 0.000002773 -0.000035331 0.000000029 0.000003125 0.000002756 0.000024870 214.1801999999999 AuxInfo=1/0/N:12,10,8,7,9,11,14,13,15,4,5,6,2,3,1/CRV:7.3,8.3,9.3,11.2,13.1,14.1/rA:30SO1O1NN2NCCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s8;s1s9;s10;s1s5;s2s4s13;s3s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000267909 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H15N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1801999999999 0 1 AuxInfo=1/0/N:12,10,8,7,9,11,14,13,15,4,5,6,2,3,1/CRV:7.3,8.3,9.3,11.2,13.1,14.1/rA:30SO1O1NN2NCCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s8;s1s9;s10;s1s5;s2s4s13;s3s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28658.inp" -scrdir="/scratch/" chk=000267909-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000267909 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000272 0.000060 0.079551 0.030024 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.499637e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1035.6326505063 188 432 188 61 61 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 0 214.1801999999999 AuxInfo=1/0/N:12,10,8,7,9,11,14,13,15,4,5,6,2,3,1/CRV:7.3,8.3,9.3,11.2,13.1,14.1/rA:30SO1O1NN2NCCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s8;s1s9;s10;s1s5;s2s4s13;s3s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.037709 0.000000 5.905739 4.700324 0.000000 4.059824 2.340548 2.359776 0.000000 2.738536 3.646683 3.645869 2.788705 0.000000 4.014142 4.052084 2.345983 2.337536 1.390258 0.000000 4.228875 7.257929 8.908863 7.775417 5.281977 6.575849 0.000000 5.373590 8.397448 10.411033 9.157873 6.769840 8.089786 1.545797 0.000000 2.803749 5.837142 8.062558 6.630372 4.435156 5.813261 1.548161 2.575160 0.000000 6.750844 9.788493 11.382979 10.349759 7.798063 9.037465 2.580059 1.545585 3.960294 0.000000 1.902810 4.812774 6.541140 5.236358 2.903721 4.277874 2.549208 3.934636 1.536283 5.129258 0.000000 7.945598 10.962778 12.851108 11.707674 9.236960 10.509785 3.958426 2.574499 5.149620 1.543954 6.472003 0.000000 1.804710 2.444491 4.101835 2.420440 1.328048 2.317885 5.380233 6.739833 4.211139 7.959834 2.831929 9.295252 0.000000 2.784622 1.258176 3.675415 1.413989 2.492393 2.794079 6.782947 8.071720 5.502971 9.359410 4.242549 10.643608 1.493470 0.000000 4.649574 3.662558 1.256395 1.413690 2.504127 1.402894 7.784652 9.262713 6.862760 10.299996 5.356713 11.740771 2.846143 2.527721 0.000000 4.534795 7.482933 8.777636 7.808021 5.232775 6.450544 1.109735 2.180326 2.184492 2.804983 2.782414 4.245693 5.482229 6.913303 7.704509 0.000000 4.544048 7.494690 8.749750 7.798298 5.206125 6.418997 1.109790 2.180103 2.185669 2.812990 2.772985 4.249433 5.474088 6.912970 7.681313 1.777965 0.000000 5.446806 8.399661 10.714161 9.331245 7.086481 8.431039 2.181583 1.109985 2.798225 2.179574 4.227964 2.802005 6.926456 8.180679 9.538442 2.539179 3.096167 0.000000 5.463885 8.420182 10.694514 9.329481 7.070316 8.409510 2.181519 1.109903 2.807388 2.179426 4.226976 2.799790 6.926545 8.188333 9.523711 3.096235 2.531619 1.776377 0.000000 2.949141 5.846344 8.443370 6.866140 4.898565 6.271652 2.180933 2.808652 1.108111 4.246330 2.179017 5.269054 4.503030 5.663190 7.224863 2.530205 3.097759 2.574456 3.143797 0.000000 2.968781 5.866832 8.429538 6.866686 4.884913 6.254892 2.182118 2.799761 1.107941 4.247056 2.178178 5.263254 4.504355 5.672001 7.214521 3.097706 2.542101 3.113713 2.574773 1.779594 0.000000 6.954296 9.967581 11.257387 10.367244 7.745567 8.922149 2.805968 2.179134 4.251053 1.109309 5.243651 2.181327 8.023891 9.455175 10.221077 3.123393 2.582175 3.094020 2.534452 4.782942 4.446616 0.000000 6.942132 9.951533 11.278732 10.370900 7.762775 8.945127 2.807630 2.178797 4.245976 1.109201 5.246251 2.181512 8.025720 9.450263 10.237305 2.575321 3.139404 2.532531 3.093611 4.430262 4.779063 1.775030 0.000000 2.466872 5.086979 6.278301 5.206365 2.725015 3.997456 2.849791 4.282667 2.205795 5.322442 1.102603 6.718791 2.943904 4.376958 5.156375 3.188112 2.621602 4.813923 4.462475 3.112919 2.543500 5.203679 5.509928 0.000000 2.465986 5.087532 6.301083 5.220014 2.751457 4.023836 2.832409 4.277630 2.205656 5.304416 1.102740 6.709620 2.957310 4.384901 5.177305 2.611972 3.145616 4.475749 4.809211 2.557275 3.112800 5.475228 5.187288 1.790236 0.000000 8.039350 11.009274 13.135008 11.885047 9.509471 10.811230 4.284168 2.843781 5.307617 2.198589 6.694788 1.106334 9.472940 10.769389 11.997848 4.472706 4.816280 2.618476 3.165183 5.192807 5.480977 3.108147 2.546539 7.107187 6.875198 0.000000 8.045158 11.018856 13.113806 11.877981 9.492324 10.789453 4.280074 2.839958 5.307232 2.198306 6.689041 1.106366 9.467435 10.769368 11.980843 4.809275 4.468878 3.162900 2.611853 5.493573 5.186571 2.548910 3.108141 6.867901 7.093272 1.785708 0.000000 8.893954 11.926210 13.565178 12.551311 9.995761 11.219266 4.777211 3.537659 6.090430 2.203376 7.324840 1.105397 10.156699 11.543509 12.495557 4.932631 4.937759 3.818817 3.815265 6.257304 6.254592 2.526724 2.529939 7.501338 7.486860 1.786771 1.786819 0.000000 4.870593 2.556327 2.572886 1.025768 3.814466 3.265821 8.739011 10.089856 7.539114 11.317902 6.191496 12.651426 3.359683 2.091302 2.080588 8.789229 8.783186 10.226532 10.228396 7.720468 7.724263 11.352729 11.353020 6.186309 6.197775 12.802714 12.798384 13.515964 0.000000 4.780422 5.071850 2.576935 3.271438 2.042434 1.020111 6.756717 8.298681 6.210680 9.096958 4.691465 10.609382 3.212345 3.813726 2.082070 6.541030 6.498571 8.712461 8.681291 6.743227 6.719079 8.903958 8.937344 4.293493 4.324209 10.969766 10.940417 11.236616 4.123055 0.000000 C9H15N3O2S 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 0 214.1801999999999 AuxInfo=1/0/N:12,10,8,7,9,11,14,13,15,4,5,6,2,3,1/CRV:7.3,8.3,9.3,11.2,13.1,14.1/rA:30SO1O1NN2NCCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s8;s1s9;s10;s1s5;s2s4s13;s3s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5023179 0.1480912 0.1354981 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= 7750 NPrTT= 38585 LenC2= 6316 LenP2D= 20022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.66D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 175 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1063.37587343424 -1062.53611777113 0.839755663112 -1063.28899551114 -0.752877740016 -1063.70969118222 -0.420695671082 -1063.72742091983 -0.017729737607 -1063.79706281580 -0.069641895965 -1063.80242768530 -0.005364869500 -1063.80369759910 -0.001269913801 -1063.80382371997 -0.000126120868 -1063.80383911991 -0.000015399940 -1063.80391019983 -0.000071079920 -1063.80390967820 0.000000521625 -1063.80391021174 -0.000000533542 -1063.80391037276 -0.000000161018 -1063.80391042888 -0.000000056117 -1063.80391043131 -0.000000002435 -1063.80391043174 -0.000000000432 -1063.80391043176 -0.000000000016 -1063.80391043177 -0.000000000007 -1063.80391043 19 1.059610082892e+03 -4.569760522830e+03 1.410713878999e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208790. 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= 17766 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= 8.33D-15 1.08D-09 XBig12= 3.85D+02 1.14D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.33D-15 1.08D-09 XBig12= 3.22D+02 3.64D+00. 90 vectors produced by pass 2 Test12= 8.33D-15 1.08D-09 XBig12= 1.74D+00 2.07D-01. 89 vectors produced by pass 3 Test12= 8.33D-15 1.08D-09 XBig12= 2.62D-03 6.88D-03. 55 vectors produced by pass 4 Test12= 8.33D-15 1.08D-09 XBig12= 9.18D-07 9.98D-05. 13 vectors produced by pass 5 Test12= 8.33D-15 1.08D-09 XBig12= 5.15D-11 1.11D-06. 2 vectors produced by pass 6 Test12= 8.33D-15 1.08D-09 XBig12= 1.24D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 429 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.738 -18.995 149.361 0.029 -0.059 82.924 317.977 -64.832 369.317 0.191 -0.597 137.127 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1213S Fri Mar 2 01:45:27 2018 -88.11422 -18.77531 -18.76865 -14.09748 -14.07934 -14.07716 -10.06608 -10.04750 -9.99665 -9.93863 -9.91116 -9.90277 -9.89576 -9.89500 -9.88432 -7.71508 -5.73835 -5.73271 -5.72491 -1.01695 -0.98402 -0.96015 -0.88052 -0.81822 -0.75241 -0.72452 -0.69445 -0.66179 -0.63873 -0.62872 -0.57823 -0.56030 -0.53733 -0.52884 -0.51898 -0.47839 -0.45454 -0.44125 -0.41364 -0.41167 -0.40339 -0.38967 -0.38539 -0.38376 -0.37391 -0.36294 -0.36067 -0.34947 -0.32578 -0.32204 -0.30628 -0.29858 -0.29672 -0.29147 -0.28238 -0.27907 -0.26949 -0.26754 -0.24676 -0.23828 -0.20970 -0.11182 -0.05458 -0.01715 0.00716 0.03399 0.04817 0.05943 0.07867 0.08454 0.09144 0.09749 0.11042 0.11548 0.13323 0.13382 0.13942 0.14691 0.15954 0.16435 0.17131 0.17297 0.17390 0.18004 0.18280 0.20014 0.20286 0.22094 0.22803 0.23459 0.23587 0.24049 0.25053 0.25460 0.27285 0.27410 0.27658 0.28719 0.29423 0.29477 0.30603 0.30858 0.31519 0.32662 0.33033 0.33540 0.35259 0.35613 0.36083 0.40432 0.41498 0.42854 0.43438 0.44271 0.45963 0.46521 0.47076 0.47765 0.48116 0.48746 0.49622 0.51780 0.52342 0.54516 0.55646 0.57366 0.60377 0.62503 0.63274 0.66107 0.68295 0.73755 0.75200 0.75869 0.77066 0.78107 0.78989 0.80824 0.81998 0.84097 0.85527 0.87035 0.88503 0.90498 0.94643 0.95976 0.98076 0.98777 0.99110 1.00027 1.01611 1.05708 1.07120 1.07978 1.08801 1.13150 1.14143 1.14421 1.15736 1.16314 1.18221 1.22626 1.25376 1.33801 1.35444 1.45566 1.48317 1.61646 1.65436 5.10684 5.13437 5.27106 7.42651 22.28459 22.35172 22.48407 22.55122 22.55754 22.59973 22.63593 22.66183 22.67073 31.36338 31.42477 31.49402 41.51205 41.51939 191.68217 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 S O O N N N C C C C C C C C C H H H H H H H H H H H H H H H 0.306153 -0.203517 -0.243065 -0.393377 0.085786 -0.420442 -0.359578 -0.347204 -0.351634 -0.355024 -0.674803 -0.693338 -0.345581 0.243486 0.233807 0.192432 0.192248 0.189899 0.190162 0.214981 0.215562 0.195228 0.195435 0.279177 0.278942 0.210881 0.210744 0.217565 0.372059 0.363015 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 S O O N N N C C C C C C C C C 0.306153 -0.203517 -0.243065 -0.021318 0.085786 -0.057426 0.025103 0.032857 0.078908 0.035639 -0.116684 -0.054148 -0.345581 0.243486 0.233807 0.00000 -1.43489069e+00 -8.86513384e-01 2.23015864e-04 2.19738019e+02 -1.89954165e+01 1.49361030e+02 2.88320274e-02 -5.90422684e-02 8.29244901e+01 -29.2811 -6.1915 -3.6514 -0.0021 -0.0019 -0.0010 14.9396 22.7069 35.2422 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 -16.8117 20.9050 35.2290 56.5479 90.4369 95.2081 106.9436 122.3148 138.0678 160.6736 165.9162 215.7282 236.4158 290.8053 312.6316 353.2781 378.6201 408.1118 433.3399 440.0663 509.4036 569.3209 631.9781 656.9933 679.1233 694.8745 704.8028 723.7929 726.9445 739.4577 775.8149 784.4800 869.5912 890.8879 960.3595 972.6485 1005.6498 1029.7246 1052.6363 1065.8980 1075.1163 1078.9675 1108.5506 1117.2516 1190.5326 1218.5836 1227.0211 1237.4467 1267.9220 1278.0640 1287.4827 1296.3051 1314.8911 1337.7389 1347.4346 1352.6563 1359.9857 1390.7954 1410.3067 1439.7511 1462.9834 1464.0740 1472.8453 1478.5919 1481.5026 1488.1984 1501.3698 1630.8098 1680.9720 2955.1194 2959.6895 2968.2929 2973.3952 2980.7431 2991.8415 3007.6369 3028.3788 3028.5814 3045.7690 3070.0035 3073.0428 3105.3996 3520.1154 3582.6871 1.6697 5.1374 5.3492 4.0387 1.8512 5.4811 4.2602 3.2564 1.9897 8.0839 6.4149 4.5503 1.1011 4.8231 9.8394 8.3960 7.5782 6.9848 3.8174 4.1177 8.7629 7.2586 8.1135 1.2390 2.6873 6.2382 13.3878 1.0668 2.8686 1.0931 2.6347 1.1644 1.2173 1.8993 4.0201 1.1851 3.9117 3.8737 5.6576 2.8276 1.1288 2.2706 6.9179 2.5994 1.6759 4.7479 1.3879 1.3425 1.2670 1.1541 1.0665 1.0979 1.3451 4.7802 1.4683 1.6309 1.9461 1.2147 1.5983 1.0875 1.0656 1.0773 1.0743 1.0424 1.0796 1.0864 4.4043 8.2441 5.7154 1.0587 1.0588 1.0591 1.0362 1.0589 1.0980 1.1014 1.0882 1.0717 1.1047 1.1007 1.0993 1.1083 1.0773 1.0796 0.0003 0.0013 0.0039 0.0076 0.0089 0.0293 0.0287 0.0287 0.0223 0.1230 0.1040 0.1248 0.0363 0.2403 0.5666 0.6174 0.6401 0.6854 0.4223 0.4698 1.3397 1.3862 1.9092 0.3151 0.7302 1.7747 3.9183 0.3293 0.8931 0.3522 0.9343 0.4222 0.5424 0.8881 2.1845 0.6606 2.3308 2.4200 3.6935 1.8928 0.7687 1.5574 5.0088 1.9117 1.3995 4.1540 1.2312 1.2112 1.2001 1.1107 1.0416 1.0870 1.3702 5.0401 1.5707 1.7581 2.1208 1.3844 1.8730 1.3282 1.3438 1.3605 1.3731 1.3427 1.3961 1.4177 5.8493 12.9182 9.5151 5.4473 5.4647 5.4980 5.3976 5.5434 5.7905 5.8700 5.8801 5.7917 6.0378 6.1122 6.1166 6.2969 7.8653 8.1642 0.0036 0.5205 0.0923 0.0479 0.2195 0.0212 0.1744 0.7509 0.2617 4.7991 2.7626 0.7132 0.0024 5.1912 1.3975 14.0387 8.1339 0.9457 2.0746 1.4869 21.6035 2.0499 44.8342 78.9993 0.2113 6.5589 26.5548 15.7664 67.6850 0.2131 134.0471 5.7261 0.1192 2.7440 43.1706 1.1557 0.4142 10.1813 11.4068 0.6827 0.1734 1.8287 121.7137 10.8625 0.3687 38.2092 6.9923 0.0771 7.9429 0.0452 0.3044 0.3715 8.4791 114.0727 8.2692 0.9027 18.4210 11.3704 21.8476 5.9921 0.9116 0.1911 1.6235 12.7827 3.6077 21.7343 63.0226 248.6619 711.1318 0.2637 3.9097 76.3871 37.4406 46.0296 0.2146 0.0106 13.3041 13.5301 72.3736 88.8538 51.5626 22.4276 70.8943 79.7928 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 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