Gaussian 09 GINC-KIMIK2028 CBGUSER 000296441 EM64L-G09RevD.01 22-Apr-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 260.23029999999983 0 1 AuxInfo=1/0/N:17,15,16,18,12,13,14,19,9,11,7,10,8,5,6,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:27SONN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;s5;s3s5;s2s3s6;s7;s2s4;s1s10;s9;s9;s11;s12;s13;s15s16;s14;s1s18;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4780.inp" -scrdir="/scratch/" chk=000296441.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 000296441 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 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 3 3 4 5 5 6 7 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 11 19 8 10 4 7 8 10 6 7 8 9 12 13 11 14 15 20 16 21 18 22 17 23 17 24 25 19 26 27 1.7387 1.7263 1.3705 1.4556 1.37 1.419 1.4495 1.3364 1.3559 1.3697 1.3508 1.4576 1.4081 1.4052 1.4236 1.3762 1.3957 1.0937 1.3969 1.0914 1.435 1.0853 1.399 1.0896 1.3986 1.0893 1.0892 1.3678 1.0837 1.0798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 4 4 7 3 6 5 3 3 5 2 2 3 7 7 12 2 2 4 1 1 10 9 9 15 9 9 16 11 11 18 12 12 17 13 13 17 15 15 16 14 14 19 1 1 18 1 2 3 3 3 4 5 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 10 7 8 8 10 7 8 5 9 9 3 6 6 12 13 13 4 11 11 10 14 14 15 20 20 16 21 21 18 22 22 17 23 23 17 24 24 16 25 25 19 26 26 18 27 27 92.6354 103.7507 144.3155 110.5227 105.1618 104.9471 113.223 106.4265 105.5914 126.7811 127.6275 107.2455 143.1572 109.5973 118.7058 121.354 119.9402 113.5339 115.0759 131.3902 120.2293 110.5539 129.2168 119.8057 119.8803 120.314 119.7145 120.6615 119.624 112.5979 124.4729 122.9291 120.2209 119.7362 120.0429 120.3354 119.6797 119.9848 119.9832 119.9934 120.0234 113.3409 121.8739 124.7852 110.8719 121.481 127.6472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 11 11 10 10 8 8 7 8 4 4 8 8 4 4 7 7 3 3 7 6 6 5 5 3 3 5 5 7 7 13 13 7 7 12 12 2 2 4 4 1 1 10 10 9 9 20 20 9 9 21 21 11 11 22 22 12 12 23 23 13 13 24 24 14 14 26 26 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 7 7 7 7 9 9 9 9 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 18 18 18 18 11 11 19 19 8 8 10 10 4 4 7 7 7 7 8 8 8 8 10 10 6 7 7 8 8 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 10 14 18 27 3 6 4 11 10 10 5 9 5 9 2 6 2 6 2 11 8 3 9 2 3 12 13 12 13 15 20 15 20 16 21 16 21 1 14 1 14 18 22 18 22 17 23 17 23 17 24 17 24 19 26 19 26 16 25 16 25 15 25 15 25 1 27 1 27 179.9995 -0.0005 0.0001 -179.9998 0.0017 -179.991 -0.0005 179.9999 179.9875 0.0021 -179.9881 0.0133 -0.0023 179.9992 -0.0025 179.9929 -179.9937 0.0017 -0.001 179.9985 -0.0012 0.0023 -179.9993 179.9923 -0.0003 -179.9851 0.0155 0.0168 -179.9827 -179.9996 0.0001 -0.0002 179.9995 179.9985 -0.0028 -0.0009 179.9978 -179.9916 0.0084 0.0089 -179.9911 0.0007 179.9999 -179.9993 -0.0001 0.001 -179.9984 -179.9987 0.0019 0.0011 -179.9982 -179.9976 0.0031 -0.0007 179.9997 -179.9998 0.0005 -0.0008 179.9998 179.9986 -0.0008 -0.0003 179.9991 179.999 -0.0016 0.0003 -179.9998 179.9999 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 162 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 27 27 27 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= 9045 NPrTT= 46782 LenC2= 7669 LenP2D= 24924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.60D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01326 0.01426 0.01474 0.01571 0.01683 0.01686 0.01776 0.01800 0.01818 0.01825 0.01919 0.01986 0.01998 0.02014 0.02062 0.02072 0.02075 0.02103 0.02105 0.02115 0.02120 0.02127 0.02148 0.02256 0.13950 0.15552 0.16000 0.16000 0.16000 0.16000 0.16002 0.16025 0.16700 0.21975 0.22002 0.22175 0.23330 0.23644 0.24590 0.25000 0.25000 0.25000 0.25095 0.25354 0.26438 0.28991 0.30166 0.31740 0.33582 0.34392 0.34665 0.34869 0.34899 0.34988 0.35372 0.35608 0.36105 0.37272 0.39806 0.40597 0.41221 0.41578 0.41667 0.42555 0.44907 0.45693 0.45918 0.46985 0.47378 0.47583 0.48428 0.51341 0.53284 0.55477 0.59474 RFO step: Lambda=-6.22693168D-06. 1 2 3 0.00214658 0.00000286 0.00000000 0.00000204 0.00000060 0.00000060 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 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 3.41833 3.38486 2.64396 2.73759 2.66899 2.63739 2.62709 2.53532 2.73342 2.59436 2.52332 2.76202 2.68811 2.68818 2.70822 2.63808 2.66064 2.06827 2.66602 2.06897 2.71132 2.06400 2.67668 2.07000 2.67202 2.07019 2.07024 2.62435 2.06331 2.05758 1.56114 1.80021 2.46769 1.95980 1.85569 1.78974 1.92203 1.80569 1.86534 2.21575 2.20210 1.87671 2.43043 1.97604 2.07620 2.11722 2.08977 1.99830 2.04170 2.24318 2.11057 1.94846 2.22415 2.09381 2.07232 2.11706 2.09095 2.09578 2.09646 1.97532 2.13585 2.17201 2.09997 2.08913 2.09409 2.10152 2.08737 2.09430 2.09036 2.09646 2.09637 1.97732 2.15861 2.14726 1.96254 2.06960 2.25105 -3.13881 0.00036 -0.00050 -3.14150 -0.00080 3.13941 0.00135 -3.13951 -3.13870 0.00070 3.13909 -0.00154 -0.00039 -3.14101 0.00010 -3.14051 3.14027 -0.00034 -0.00127 3.13950 -0.00111 0.00093 3.14157 -3.13928 0.00087 3.13685 -0.00482 -0.00360 3.13792 -3.14153 0.00016 0.00013 -3.14136 3.14150 -0.00063 -0.00016 3.14089 3.13844 -0.00031 -0.00231 -3.14106 -0.00014 -3.14089 3.13883 -0.00192 0.00000 3.14138 3.14149 -0.00032 0.00006 -3.14155 -3.14099 0.00058 -0.00024 -3.14138 3.14048 -0.00065 -0.00011 3.14147 -3.14148 0.00009 0.00008 -3.14150 -3.14150 0.00011 0.00053 3.14145 -3.14152 -0.00060 -0.00075 -0.00064 0.00003 -0.00061 0.00003 0.00006 0.00033 -0.00003 0.00036 -0.00046 -0.00032 0.00009 -0.00005 -0.00004 0.00023 0.00007 0.00007 -0.00001 0.00005 0.00000 0.00014 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00012 0.00000 -0.00001 0.00023 0.00034 0.00028 -0.00004 -0.00024 0.00003 0.00009 -0.00017 0.00014 -0.00027 0.00013 -0.00032 0.00013 0.00019 0.00004 -0.00007 0.00003 -0.00001 0.00014 -0.00013 -0.00013 0.00006 0.00008 -0.00002 0.00007 -0.00005 0.00002 0.00002 -0.00004 -0.00015 0.00026 -0.00011 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00011 -0.00012 0.00024 -0.00002 0.00011 -0.00009 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00007 -0.00007 -0.00004 -0.00003 -0.00005 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00106 -0.00057 0.00086 -0.00128 0.00092 0.00053 0.00026 0.00040 0.00231 -0.00020 -0.00040 0.00009 -0.00019 -0.00036 -0.00003 -0.00040 -0.00011 -0.00004 -0.00012 -0.00003 0.00013 -0.00009 -0.00022 -0.00011 -0.00023 -0.00011 -0.00010 -0.00045 -0.00014 -0.00016 0.00051 -0.00027 0.00029 -0.00013 -0.00016 -0.00064 -0.00046 -0.00026 0.00039 -0.00015 -0.00024 0.00005 -0.00054 0.00049 0.00007 -0.00019 0.00012 0.00100 -0.00017 -0.00082 -0.00036 -0.00019 0.00055 -0.00009 0.00027 -0.00018 -0.00002 0.00008 -0.00005 -0.00003 0.00022 -0.00018 -0.00003 0.00005 -0.00002 -0.00005 0.00005 0.00000 0.00007 -0.00004 -0.00003 0.00015 -0.00026 0.00011 -0.00043 -0.00016 0.00059 0.00011 0.00018 -0.00020 -0.00008 -0.00016 -0.00007 0.00026 0.00004 0.00016 0.00013 -0.00027 -0.00010 -0.00024 -0.00007 0.00003 -0.00004 0.00001 -0.00005 -0.00024 0.00002 -0.00045 0.00043 0.00027 0.00020 0.00030 -0.00029 -0.00028 -0.00009 -0.00008 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00002 0.00004 0.00011 0.00002 -0.00016 -0.00024 -0.00012 -0.00010 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00004 -0.00006 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00018 0.00004 0.00010 -0.00004 -0.00244 -0.00204 -0.00010 -0.00158 -0.00006 -0.00009 0.00087 -0.00021 0.00019 -0.00097 -0.00057 0.00026 -0.00015 -0.00004 0.00060 0.00019 0.00011 -0.00001 0.00006 -0.00001 0.00033 -0.00010 0.00000 0.00003 0.00001 0.00001 0.00005 0.00029 0.00002 0.00000 0.00060 0.00154 0.00097 0.00012 -0.00109 0.00031 0.00048 -0.00080 0.00050 -0.00115 0.00064 -0.00138 0.00046 0.00092 0.00014 -0.00021 0.00008 -0.00058 0.00087 -0.00029 -0.00045 0.00026 0.00018 -0.00009 0.00041 -0.00032 0.00007 0.00018 -0.00025 -0.00051 0.00144 -0.00093 0.00002 -0.00005 0.00003 -0.00014 0.00007 0.00007 0.00006 -0.00004 -0.00002 -0.00040 -0.00094 0.00134 0.00005 0.00077 -0.00082 -0.00104 -0.00154 0.00168 0.00068 0.00136 -0.00007 -0.00216 -0.00051 -0.00011 -0.00099 0.00199 -0.00016 0.00284 0.00069 -0.00030 0.00072 -0.00087 0.00015 0.00194 0.00006 0.00466 -0.00469 -0.00257 -0.00138 -0.00287 0.00153 0.00130 -0.00102 -0.00124 -0.00012 -0.00011 0.00010 0.00011 0.00021 0.00020 -0.00001 -0.00003 -0.00139 -0.00081 0.00054 0.00112 0.00106 0.00064 0.00052 0.00010 -0.00011 -0.00004 -0.00012 -0.00005 -0.00007 -0.00002 -0.00005 0.00000 0.00023 -0.00040 0.00066 0.00004 0.00003 0.00007 -0.00004 0.00000 0.00006 0.00002 0.00001 -0.00003 -0.00143 -0.00030 -0.00081 0.00032 -0.00350 -0.00262 0.00076 -0.00286 0.00086 0.00044 0.00113 0.00020 0.00250 -0.00117 -0.00098 0.00035 -0.00034 -0.00039 0.00057 -0.00021 0.00000 -0.00005 -0.00006 -0.00004 0.00046 -0.00018 -0.00022 -0.00008 -0.00022 -0.00010 -0.00005 -0.00016 -0.00012 -0.00016 0.00111 0.00127 0.00127 -0.00002 -0.00125 -0.00034 0.00001 -0.00107 0.00089 -0.00130 0.00040 -0.00133 -0.00008 0.00141 0.00020 -0.00040 0.00020 0.00041 0.00069 -0.00111 -0.00081 0.00007 0.00074 -0.00018 0.00067 -0.00050 0.00004 0.00026 -0.00030 -0.00055 0.00166 -0.00111 -0.00001 -0.00001 0.00001 -0.00019 0.00012 0.00007 0.00013 -0.00008 -0.00005 -0.00026 -0.00120 0.00146 -0.00038 0.00061 -0.00023 -0.00094 -0.00136 0.00148 0.00061 0.00120 -0.00014 -0.00190 -0.00047 0.00005 -0.00086 0.00172 -0.00026 0.00260 0.00062 -0.00027 0.00068 -0.00086 0.00009 0.00170 0.00007 0.00421 -0.00426 -0.00230 -0.00117 -0.00256 0.00124 0.00103 -0.00111 -0.00132 -0.00013 -0.00012 0.00008 0.00009 0.00022 0.00023 0.00001 0.00002 -0.00129 -0.00079 0.00038 0.00088 0.00094 0.00054 0.00048 0.00008 -0.00010 -0.00004 -0.00011 -0.00005 -0.00007 -0.00002 -0.00008 -0.00003 0.00019 -0.00036 0.00060 0.00006 0.00004 0.00007 -0.00002 0.00001 0.00004 0.00001 0.00000 -0.00003 -0.00125 -0.00027 -0.00070 0.00028 3.41484 3.38224 2.64473 2.73473 2.66985 2.63783 2.62821 2.53552 2.73591 2.59319 2.52235 2.76238 2.68777 2.68779 2.70879 2.63787 2.66064 2.06822 2.66596 2.06894 2.71178 2.06381 2.67646 2.06992 2.67180 2.07009 2.07020 2.62419 2.06320 2.05741 1.56225 1.80148 2.46895 1.95979 1.85444 1.78940 1.92204 1.80462 1.86623 2.21445 2.20251 1.87539 2.43035 1.97744 2.07640 2.11682 2.08996 1.99872 2.04239 2.24207 2.10976 1.94853 2.22489 2.09363 2.07299 2.11656 2.09099 2.09604 2.09616 1.97478 2.13751 2.17090 2.09997 2.08912 2.09410 2.10133 2.08750 2.09436 2.09049 2.09638 2.09632 1.97706 2.15741 2.14872 1.96216 2.07021 2.25082 -3.13974 -0.00100 0.00097 -3.14090 0.00040 3.13927 -0.00054 -3.13998 -3.13865 -0.00016 3.14081 -0.00180 0.00221 -3.14040 -0.00017 -3.13983 3.13941 -0.00025 0.00044 3.13957 0.00310 -0.00333 3.13927 -3.14046 -0.00169 3.13808 -0.00379 -0.00471 3.13660 3.14152 0.00004 0.00020 -3.14128 -3.14146 -0.00040 -0.00015 3.14091 3.13716 -0.00110 -0.00193 -3.14019 0.00080 -3.14035 3.13931 -0.00184 -0.00010 3.14134 3.14138 -0.00036 -0.00001 -3.14158 -3.14107 0.00055 -0.00006 3.14145 3.14109 -0.00060 -0.00007 3.14154 -3.14151 0.00010 0.00012 -3.14148 -3.14150 0.00009 -0.00072 3.14118 3.14096 -0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000751 0.000142 0.008291 0.002146 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.226474e-06 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 2 3 3 3 4 5 5 6 7 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 11 19 8 10 4 7 8 10 6 7 8 9 12 13 11 14 15 20 16 21 18 22 17 23 17 24 25 19 26 27 1.8089 1.7912 1.3991 1.4487 1.4124 1.3956 1.3902 1.3416 1.4465 1.3729 1.3353 1.4616 1.4225 1.4225 1.4331 1.396 1.4079 1.0945 1.4108 1.0949 1.4348 1.0922 1.4164 1.0954 1.414 1.0955 1.0955 1.3887 1.0919 1.0888 -DE/DX = -0.0008|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0001|-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 11 8 4 4 7 3 6 5 3 3 5 2 2 3 7 7 12 2 2 4 1 1 10 9 9 15 9 9 16 11 11 18 12 12 17 13 13 17 15 15 16 14 14 19 1 1 18 1 2 3 3 3 4 5 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 10 7 8 8 10 7 8 5 9 9 3 6 6 12 13 13 4 11 11 10 14 14 15 20 20 16 21 21 18 22 22 17 23 23 17 24 24 16 25 25 19 26 26 18 27 27 89.4469 103.1447 141.3881 112.2885 106.3232 102.5446 110.1241 103.4582 106.8758 126.9529 126.1712 107.5277 139.2536 113.2186 118.9575 121.3077 119.7349 114.4944 116.9809 128.5248 120.9269 111.6384 127.4345 119.9664 118.7351 121.2984 119.8026 120.0793 120.1181 113.1776 122.3752 124.4471 120.3195 119.6981 119.9823 120.408 119.5977 119.9944 119.7686 120.118 120.1133 113.292 123.6791 123.0288 112.445 118.5794 128.9756 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 19 19 11 11 10 10 8 8 7 8 4 4 8 8 4 4 7 7 3 3 7 6 6 5 5 3 3 5 5 7 7 13 13 7 7 12 12 2 2 4 4 1 1 10 10 9 9 20 20 9 9 21 21 11 11 22 22 12 12 23 23 13 13 24 24 14 14 26 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 7 7 7 7 9 9 9 9 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 18 18 18 11 11 19 19 8 8 10 10 4 4 7 7 7 7 8 8 8 8 10 10 6 7 7 8 8 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 10 14 18 27 3 6 4 11 10 10 5 9 5 9 2 6 2 6 2 11 8 3 9 2 3 12 13 12 13 15 20 15 20 16 21 16 21 1 14 1 14 18 22 18 22 17 23 17 23 17 24 17 24 19 26 19 26 16 25 16 25 15 25 15 25 1 27 1 -179.8404 0.0208 -0.0288 -179.9948 -0.0459 179.8749 0.0776 -179.8808 -179.834 0.0403 179.8566 -0.088 -0.0222 -179.9668 0.0057 -179.938 179.924 -0.0197 -0.0726 179.8801 -0.0636 0.0535 179.9987 -179.8678 0.05 179.728 -0.276 -0.2064 179.7896 180.0035 0.0092 0.0074 -179.9869 -180.0051 -0.0361 -0.0091 179.9598 179.8196 -0.0179 -0.1321 -179.9696 -0.0083 -179.9598 179.8417 -0.1098 0.0002 179.9878 179.9943 -0.0181 0.0033 -179.9978 -179.9656 0.0333 -0.014 180.0122 179.9364 -0.0374 -0.0061 179.9928 -179.9936 0.0053 0.0043 -179.9945 -179.9946 0.0065 0.0301 179.9917 180.004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.23029999999983 AuxInfo=1/0/N:17,15,16,18,12,13,14,19,9,11,7,10,8,5,6,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:27SONN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;s5;s3s5;s2s3s6;s7;s2s4;s1s10;s9;s9;s11;s12;s13;s15s16;s14;s1s18;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.056950 0.000000 4.546768 2.270957 0.000000 3.221573 2.336249 1.370002 0.000000 6.729405 3.538252 2.221386 3.591315 0.000000 6.311572 2.581902 2.288949 3.494191 1.355902 0.000000 5.876405 3.483359 1.419021 2.654925 1.369716 2.275790 0.000000 4.965460 1.370508 1.449503 2.317399 2.167744 1.350833 2.278291 0.000000 6.496786 4.813600 2.572001 3.424417 2.537441 3.683777 1.457614 3.704126 0.000000 2.746315 1.455608 2.146436 1.336357 4.133264 3.573784 3.565239 2.223840 4.601244 0.000000 1.738704 2.429414 3.555611 2.515625 5.544801 4.883894 4.973330 3.543297 5.925659 1.423636 0.000000 7.903846 5.948505 3.811348 4.801743 2.973998 4.311135 2.465590 4.704821 1.408123 5.920040 7.279927 0.000000 5.979680 5.266931 3.039114 3.331440 3.790966 4.755415 2.496183 4.426503 1.405248 4.655419 5.792048 2.435716 0.000000 2.568477 2.921550 4.639266 3.791448 6.395218 5.502612 6.044642 4.254499 7.130634 2.529423 1.376172 8.440429 7.112148 0.000000 8.720836 7.209437 4.992818 5.796996 4.369221 5.702154 3.748177 6.022405 2.425801 7.016665 8.311963 1.395689 2.803226 9.545071 0.000000 7.034673 6.661772 4.434813 4.659672 4.958608 6.043571 3.768116 5.809106 2.423212 5.994660 7.053363 2.800444 1.396871 8.400629 2.422566 0.000000 8.343208 7.517072 5.246140 5.741339 5.193645 6.442231 4.257157 6.488422 2.799815 7.050811 8.216398 2.422973 2.424998 9.530125 1.399013 1.398562 0.000000 2.556078 4.336643 5.873356 4.845028 7.754967 6.917718 7.292189 5.643277 8.262979 3.726953 2.338982 9.618729 8.064076 1.435019 10.640570 9.267636 10.486377 0.000000 1.726267 4.883659 5.947254 4.722025 8.025202 7.387081 7.340225 6.048912 8.104571 3.892855 2.505814 9.502639 7.676925 2.342150 10.386923 8.757824 10.057116 1.367844 0.000000 8.470316 6.007061 4.092443 5.273094 2.633438 3.976006 2.673558 4.671597 2.171034 6.238076 7.646571 1.093675 3.425939 8.700404 2.164479 3.894114 3.415838 9.964762 9.990146 0.000000 4.934840 4.759567 2.727209 2.575422 4.107116 4.807876 2.737403 4.176674 2.174882 3.906615 4.901951 3.429505 1.091396 6.256733 3.894581 2.156287 3.410494 7.113292 6.646677 4.333719 0.000000 3.623391 2.722796 4.801551 4.233897 6.253925 5.190662 6.139279 4.089061 7.367542 2.898069 2.182316 8.595177 7.547614 1.085305 9.792276 8.892694 9.926688 2.220453 3.359223 8.719942 6.795452 0.000000 9.795977 8.102387 5.939355 6.826423 5.017491 6.373096 4.619030 6.855870 3.413038 8.012204 9.335542 2.154931 3.892812 10.540977 1.089587 3.410287 2.161194 11.670665 11.452643 2.488152 4.984161 10.736473 0.000000 6.978686 7.220770 5.091178 5.044349 5.912647 6.910558 4.648043 6.520599 3.409822 6.367324 7.263115 3.889747 2.155155 8.636046 3.409703 1.089304 2.159936 9.358699 8.699553 4.983418 2.475726 9.239935 4.309964 0.000000 9.192201 8.585349 6.315809 6.742155 6.261000 7.523667 5.346319 7.574614 3.889002 8.065324 9.183785 3.408946 3.410891 10.516893 2.160335 2.160250 1.089187 11.419677 10.916383 4.314208 4.306850 10.953878 2.488997 2.487944 0.000000 3.609821 5.097552 6.823201 5.866802 8.599305 7.664453 8.236284 6.449249 9.267546 4.686271 3.351289 10.604560 9.120841 2.208156 11.662060 10.339566 11.545201 1.083670 2.176381 10.899672 8.183876 2.597243 12.680079 10.441628 12.488399 0.000000 2.468322 5.957761 6.919700 5.644508 9.038982 8.444445 8.290539 7.101048 8.963945 4.918647 3.560980 10.370372 8.421592 3.385050 11.180895 9.412525 10.751777 2.200243 1.079751 10.914773 7.358941 4.356365 12.258966 9.246625 11.555867 2.645820 0.000000 0.8015969 0.1738166 0.1428428 -14.03032 -10.04963 -10.03627 -9.98998 -9.97702 -9.95811 -9.94486 -9.93891 -9.93329 -9.91206 -9.91039 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11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 N 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 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 0.74104 1.22735 0.97770 1.00682 1.10071 0.83410 1.79505 1.79620 1.80602 0.21010 0.21040 0.20913 0.67276 0.68278 0.80400 0.34841 0.39910 0.79885 1.13242 0.85920 0.96265 0.89229 1.09425 1.06200 1.25684 0.26480 0.23794 0.44432 1.15926 0.83090 0.83629 0.73052 0.99493 0.93633 1.12766 0.17608 0.18023 0.42150 1.15990 0.83008 0.89869 0.81577 0.85828 1.06546 0.94157 -0.02441 0.17887 0.27827 1.15998 0.82999 0.90739 0.79140 1.00952 0.94862 0.89556 0.16084 0.10926 0.29420 1.15999 0.83001 0.90874 0.78758 0.81894 1.12054 0.91255 -0.03228 0.25522 0.28778 1.17439 0.81396 0.77767 0.29332 0.80249 0.88344 0.87059 -0.01276 0.04384 0.20836 1.17433 0.81408 0.78541 0.22141 0.78256 0.83583 0.91713 0.00681 0.12445 0.19391 1.17430 0.81388 0.75666 0.41050 0.91073 0.91897 0.80514 -0.16164 -0.20760 0.21131 1.17451 0.81379 0.79415 0.29485 0.94450 0.70632 0.86153 -0.07384 0.04099 0.18471 1.17419 0.81397 0.73775 0.65890 0.93197 0.86219 0.88513 -0.02038 -0.09487 0.29939 1.17435 0.81401 0.75316 0.55878 0.91215 0.96218 0.75083 0.04248 0.18094 0.21932 1.17434 0.81401 0.75133 0.55224 0.95730 0.91378 0.76165 0.17164 0.04049 0.23792 1.17437 0.81407 0.75448 0.53411 0.88777 0.96031 0.77415 0.01178 0.14580 0.20831 1.17438 0.81412 0.75542 0.51776 0.94628 0.92184 0.75517 0.13765 -0.03701 0.23981 1.17438 0.81411 0.75500 0.51675 0.92066 0.94472 0.75741 -0.04344 0.15963 0.23948 1.17440 0.81414 0.75789 0.51093 0.93538 0.92924 0.75285 0.08298 0.04045 0.23663 1.17438 0.81419 0.75925 0.44955 0.94627 0.89354 0.78879 0.13617 -0.05301 0.22794 1.17435 0.81415 0.76330 0.62223 0.85520 0.97103 0.81732 0.07420 0.14682 0.29066 0.51177 0.20981 0.51563 0.21708 0.51044 0.20086 0.51829 0.24660 0.51858 0.24797 0.51863 0.24615 0.51338 0.22522 0.50799 0.20577 4.1567 4.7415 -0.5200 6.3270 -79.3608 -123.4692 -120.2998 -2.5163 -0.1516 0.5431 28.3492 -15.7593 -12.5899 -2.5163 -0.1516 0.5431 16.1546 25.7374 -5.8941 -1.7720 31.0469 -7.1128 -23.1612 -25.9547 -12.8042 -3.0133 -6200.8561 -1836.0604 -147.2918 -45.8378 29.8056 -198.1717 86.9899 71.0971 82.3829 -1383.8160 -1467.8559 -331.8314 -7.7842 23.8802 -50.8454 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 0 260.23029999999983 AuxInfo=1/0/N:17,15,16,18,12,13,14,19,9,11,7,10,8,5,6,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:27SONN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;s5;s3s5;s2s3s6;s7;s2s4;s1s10;s9;s9;s11;s12;s13;s15s16;s14;s1s18;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.147496 0.000000 4.606516 2.249837 0.000000 3.237616 2.347395 1.412371 0.000000 6.809661 3.584074 2.223751 3.635364 0.000000 6.379977 2.563455 2.275803 3.526299 1.446461 0.000000 5.886720 3.464783 1.395647 2.650120 1.372875 2.311599 0.000000 5.046045 1.399126 1.390194 2.327403 2.185008 1.335284 2.229594 0.000000 6.452594 4.787865 2.556694 3.390054 2.527774 3.729864 1.461600 3.655567 0.000000 2.826777 1.448670 2.148934 1.341635 4.168655 3.566143 3.544433 2.231156 4.564462 0.000000 1.808903 2.456897 3.564554 2.499800 5.595299 4.895076 4.955257 3.579055 5.878030 1.433127 0.000000 7.875054 5.949315 3.808586 4.787386 2.963724 4.383602 2.484548 4.680241 1.422485 5.905237 7.256205 0.000000 5.877205 5.230217 3.041448 3.273237 3.803397 4.803254 2.514090 4.380746 1.422524 4.602020 5.709095 2.460552 0.000000 2.661456 2.944611 4.649240 3.791475 6.457816 5.506771 6.037539 4.300168 7.100911 2.536717 1.396013 8.437140 7.050224 0.000000 8.663849 7.213669 5.002096 5.778372 4.371286 5.785676 3.777714 6.004920 2.450824 7.001465 8.278147 1.407948 2.831341 9.534367 0.000000 6.909715 6.638176 4.450555 4.610902 4.977652 6.110075 3.798488 5.777667 2.451289 5.951291 6.970986 2.829263 1.410796 8.340560 2.448345 0.000000 8.246904 7.514114 5.266229 5.711859 5.211397 6.527216 4.294922 6.470925 2.833535 7.026766 8.160389 2.449923 2.451334 9.497613 1.416439 1.413972 0.000000 2.652625 4.362561 5.898051 4.855777 7.821232 6.925754 7.293509 5.691612 8.240100 3.749121 2.363067 9.618909 8.007426 1.434771 10.631001 9.208151 10.453212 0.000000 1.791190 4.931408 5.998516 4.745827 8.105303 7.423253 7.358482 6.111957 8.090760 3.938890 2.533365 9.507233 7.622932 2.358590 10.375656 8.692813 10.017457 1.388745 0.000000 8.456461 6.004737 4.070882 5.257902 2.601971 4.039307 2.675424 4.641456 2.172172 6.219782 7.628360 1.094480 3.444206 8.701724 2.186610 3.923564 3.449803 9.968863 10.000601 0.000000 4.813802 4.702625 2.730186 2.499335 4.119922 4.832481 2.747338 4.119668 2.187114 3.835954 4.795884 3.453835 1.094854 6.170728 3.926194 2.176965 3.442966 7.036529 6.576593 4.347646 0.000000 3.713684 2.696993 4.759940 4.200304 6.275715 5.143211 6.090358 4.093439 7.303448 2.860121 2.185107 8.559765 7.458936 1.092220 9.754145 8.811083 9.871367 2.241504 3.391908 8.687719 6.683040 0.000000 9.748977 8.117560 5.952170 6.816680 5.021153 6.465933 4.653245 6.847878 3.442518 8.006156 9.313228 2.170340 3.926736 10.542828 1.095396 3.441325 2.181037 11.672350 11.451082 2.519271 5.021590 10.711585 0.000000 6.820703 7.192103 5.114930 4.992066 5.938938 6.974970 4.682552 6.490603 3.442723 6.319232 7.164330 3.924760 2.171899 8.558189 3.441893 1.095497 2.179029 9.279083 8.609936 5.019047 2.501255 9.144987 4.347700 0.000000 9.083766 8.586826 6.342950 6.715724 6.284317 7.615913 5.390425 7.563073 3.929061 8.044587 9.126077 3.441577 3.443058 10.482888 2.182603 2.180330 1.095526 11.382906 10.869438 4.356838 4.346569 10.899583 2.513561 2.511266 0.000000 3.704922 5.143845 6.861551 5.892308 8.687238 7.689692 8.254906 6.520244 9.261312 4.722956 3.392805 10.623688 9.077853 2.233422 11.670298 10.292367 11.526602 1.091858 2.184888 10.925031 8.118590 2.658073 12.700949 10.370918 12.464958 0.000000 2.501967 6.013218 6.977334 5.670592 9.121929 8.488124 8.311821 7.169095 8.949180 4.971066 3.593083 10.371369 8.363317 3.414493 11.161792 9.337052 10.700550 2.239718 1.088822 10.923334 7.288108 4.407533 12.248628 9.142928 11.494067 2.669623 0.000000 0.7652419 0.1756766 0.1428770 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= 204 204 204 204 204 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 9045 NPrTT= 46782 LenC2= 7670 LenP2D= 24899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.18D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 204 204 204 204 204 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1190.90012439952 -1190.66782777167 0.232296627853 -1191.13808048029 -0.470252708620 -1191.16821590390 -0.030135423608 -1191.24673720143 -0.078521297534 -1191.25422401633 -0.007486814902 -1191.25660498194 -0.002380965603 -1191.25683216106 -0.000227179128 -1191.25687671098 -0.000044549914 -1191.25688411282 -0.000007401843 -1191.25687046636 0.000013646459 -1191.25687025400 0.000000212361 -1191.25687062211 -0.000000368105 -1191.25687070288 -0.000000080770 -1191.25687072571 -0.000000022832 -1191.25687072689 -0.000000001179 -1191.25687072701 -0.000000000126 -1191.25687072705 -0.000000000038 -1191.25687072707 -0.000000000021 -1191.25687073 19 1.187317607301e+03 -5.546201345135e+03 1.790688328856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 939524096 MDV= 674739022 LenX= 674739022 LenY= 674692785 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63538065e+00 1.86544927e+00 -2.04579400e-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 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.029418535 0.045312791 -0.004037409 0.006499898 -0.000793194 -0.000015201 -0.005793201 -0.043152345 0.004306554 0.010843373 0.021266544 -0.002211190 -0.043456475 0.017420392 -0.001084240 0.049286328 -0.019075018 0.001176689 0.020567563 0.005374958 -0.000833015 -0.037837027 0.018686287 -0.001312654 0.009086740 -0.012025830 0.001031905 -0.003159705 -0.010630184 0.001077154 -0.011386287 -0.006400018 0.000830210 -0.005177643 -0.010851584 0.001134868 0.009614353 0.006552296 -0.000794122 0.018510686 -0.011488545 0.000877298 -0.007777589 -0.005696635 0.000682718 0.002413980 0.009214479 -0.000947025 -0.008770666 0.008446502 -0.000696517 0.006311552 -0.024616245 0.002306961 0.015766134 0.006094154 -0.000823191 0.002131569 -0.000698452 0.000043177 0.002764311 -0.000127269 -0.000000176 -0.001615456 -0.004237396 0.000421209 -0.003629385 -0.001411490 0.000180771 0.000745625 0.004064621 -0.000405588 -0.003330510 0.002899760 -0.000236226 0.005732227 0.000000820 -0.000087464 0.001078139 0.005870600 -0.000585496 0.049286328 0.013786735 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1191.27168426605 -1191.27172441377 -0.000040147724 -1191.27170078184 0.000023631932 -1191.27173130145 -0.000030519610 -1191.27173277737 -0.000001475918 -1191.27173280498 -0.000000027614 -1191.27173283353 -0.000000028544 -1191.27173283528 -0.000000001753 -1191.27173283537 -0.000000000091 -1191.27173283539 -0.000000000017 -1191.27173283540 -0.000000000014 -1191.27173284 11 1.186632198275e+03 -5.527765317293e+03 1.781926835815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 939524096 MDV= 674739022 LenX= 674739022 LenY= 674692785 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.155953 -18.879222 -14.120031 -14.087887 -14.038030 -14.032498 -10.050808 -10.037145 -9.991385 -9.983565 -9.966839 -9.951765 -9.946459 -9.936493 -9.915786 -9.915102 -9.914613 -9.913508 -9.912575 -7.757022 -5.779111 -5.774045 -5.768505 -1.099072 -0.996773 -0.939287 -0.849034 -0.812686 -0.794853 -0.766282 -0.719130 -0.710515 -0.692063 -0.683099 -0.636561 -0.612334 -0.601484 -0.559372 -0.549367 -0.543533 -0.531423 -0.499315 -0.494415 -0.485580 -0.471759 -0.437991 -0.422084 -0.407574 -0.402595 -0.400146 -0.392841 -0.386486 -0.381128 -0.380305 -0.370655 -0.348040 -0.344502 -0.335969 -0.325970 -0.313424 -0.303786 -0.283776 -0.270245 -0.267129 -0.262338 -0.234805 -0.231918 -0.225445 -0.211222 -0.123725 -0.075389 -0.045317 -0.042012 -0.041228 -0.017566 -0.016092 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1.448563 1.482612 1.519741 1.684850 5.052686 5.086965 5.200446 7.413903 22.269066 22.304772 22.409438 22.423301 22.496668 22.533108 22.549542 22.598273 22.630534 22.677073 22.686149 22.699972 22.771279 31.401980 31.479794 31.501737 31.531384 41.457313 191.674704 121.095940 29.115660 22.042445 22.046991 22.048031 22.047417 15.954259 15.952069 15.953848 15.953482 15.955428 15.955136 15.956073 15.954152 15.954517 15.955991 15.955857 15.955686 15.954617 18.392732 17.454555 17.460984 17.471011 2.184950 2.179968 2.140979 1.741258 2.105680 1.716977 1.855467 1.824974 2.035070 1.731678 1.628235 1.896786 1.879235 1.820218 1.570648 1.736381 1.763591 1.627981 1.290945 1.524621 1.347042 1.519833 1.507652 1.596937 1.758632 1.620497 1.339989 1.408499 1.546033 1.238427 1.661097 1.496191 1.554304 1.921124 1.077499 1.659924 1.562290 1.724948 1.437624 1.905543 1.485258 1.624178 1.166606 1.542930 2.233027 1.537496 1.841573 1.684678 1.423912 2.363041 1.735955 2.307827 2.401902 1.749463 1.859629 2.496377 2.960304 2.231650 1.280963 1.468079 1.757165 1.333001 1.454346 2.036474 1.606447 1.389045 1.516075 1.373819 1.736943 1.545869 1.946219 1.928083 1.301835 1.225282 1.234413 1.394762 1.742993 1.401445 1.303606 1.578516 1.504359 1.287155 1.360172 1.953289 1.557546 1.306039 1.326293 2.281730 1.740691 1.348619 1.650417 1.442557 1.719646 1.907522 1.877935 1.587475 1.954543 1.755117 1.554835 1.471205 1.991781 2.144193 2.203904 2.263597 1.531193 2.599915 2.738899 2.189947 2.401342 1.551004 2.580060 2.614020 1.550817 2.265366 2.136237 2.187603 2.763809 2.289081 2.346703 2.077006 2.331045 2.139252 2.177677 2.471573 2.248276 2.688200 2.548950 2.066614 1.993437 2.265029 1.972182 2.352972 2.483074 2.245145 2.534645 2.618170 2.318229 2.725799 2.510251 2.557366 2.840965 2.534241 2.894613 2.921543 2.823866 2.868077 2.854267 2.912676 2.855998 2.814627 2.856556 3.004459 2.821250 2.916608 2.603550 3.049849 3.083378 2.713134 2.684574 3.834595 2.868360 2.905011 2.938539 4.136468 3.847006 3.022873 4.145194 5.404477 13.836124 13.887737 13.870507 29.793266 57.409833 57.409805 57.404863 57.402497 57.409826 57.403710 57.405701 57.400227 57.392955 57.396860 57.392475 57.390760 57.380540 80.085030 80.053423 80.077409 80.056410 105.843331 495.296321 1.186632198275D+03 PT1138.100S 2018-04-22T15:11:18.000+02:00 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 S O N N N N C C C C C C C C C C C C C H H H H H H H H 0.379460 -0.206703 -0.393699 -0.002469 -0.106752 -0.049064 0.144691 0.144085 0.367751 0.258484 -0.248246 -0.368208 -0.374706 -0.265142 -0.225409 -0.238689 -0.234884 -0.137063 -0.529261 0.278412 0.267289 0.288696 0.235114 0.233445 0.235220 0.261400 0.286246 0.00000 -14.03250 -10.05081 -10.03715 -9.99139 -9.98357 -9.96684 -9.95177 -9.94646 -9.93649 -9.91579 -9.91510 -9.91461 -9.91351 -9.91257 -7.75702 -5.77911 -5.77405 -5.76851 -1.09907 -0.99677 -0.93929 -0.84903 -0.81269 -0.79485 -0.76628 -0.71913 -0.71052 -0.69206 -0.68310 -0.63656 -0.61233 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157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.15595 -18.87922 -14.12003 -14.08789 -14.03803 -14.03250 -10.05081 -10.03715 -9.99139 -9.98357 -9.96684 -9.95177 -9.94646 -9.93649 -9.91579 -9.91510 -9.91461 -9.91351 -9.91257 -7.75702 -5.77911 -5.77405 -5.76851 -1.09907 -0.99677 -0.93929 -0.84903 -0.81269 -0.79485 -0.76628 -0.71913 -0.71052 -0.69206 -0.68310 -0.63656 -0.61233 -0.60148 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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 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 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 0.74109 1.22728 0.97867 1.00634 1.10409 0.85879 1.79378 1.79443 1.80638 0.21056 0.21094 0.20937 0.65200 0.65582 0.80352 0.37648 0.42106 0.82284 1.13245 0.85918 0.96326 0.90013 1.08497 1.05358 1.26383 0.27869 0.23149 0.44976 1.15924 0.83088 0.83990 0.70859 0.99847 0.93917 1.13948 0.17344 0.16821 0.41587 1.16003 0.82994 0.90734 0.83633 0.84981 1.02918 0.94672 -0.01546 0.17976 0.28849 1.16016 0.82983 0.91669 0.83692 0.96354 0.93111 0.89356 0.18552 0.11537 0.30382 1.16013 0.82989 0.91599 0.81698 0.80017 1.09399 0.90968 -0.00379 0.25317 0.29415 1.17437 0.81397 0.77839 0.28735 0.81447 0.89262 0.86073 -0.00563 0.02769 0.20917 1.17428 0.81408 0.78621 0.19075 0.77804 0.86126 0.91754 0.00609 0.11383 0.18855 1.17432 0.81391 0.75444 0.43492 0.90630 0.91033 0.80171 -0.15970 -0.19695 0.21563 1.17451 0.81382 0.79417 0.30231 0.94270 0.72051 0.84620 -0.08359 0.01153 0.18645 1.17429 0.81399 0.73300 0.69371 0.92095 0.83065 0.87163 -0.01740 -0.07371 0.29684 1.17438 0.81403 0.75348 0.56811 0.90504 0.95935 0.74602 0.04166 0.17355 0.22199 1.17437 0.81403 0.75147 0.56581 0.95467 0.90534 0.75456 0.16777 0.03651 0.24117 1.17440 0.81408 0.75652 0.54380 0.88550 0.95501 0.76445 0.00904 0.12889 0.21223 1.17441 0.81415 0.75514 0.52995 0.94119 0.91327 0.75160 0.13674 -0.03617 0.24329 1.17441 0.81413 0.75454 0.52976 0.91282 0.93903 0.75365 -0.04025 0.15514 0.24327 1.17443 0.81417 0.75776 0.52523 0.92823 0.92218 0.74728 0.07848 0.04271 0.24064 1.17441 0.81422 0.75980 0.46133 0.94265 0.88580 0.78420 0.12207 -0.05018 0.22962 1.17447 0.81415 0.76209 0.64214 0.82527 0.95831 0.80085 0.08449 0.14525 0.29437 0.51106 0.21173 0.51360 0.21797 0.50680 0.20829 0.51546 0.25298 0.51566 0.25472 0.51556 0.25265 0.50901 0.23259 0.50534 0.21862 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 S O N N N N C C C C C C C C C C C C C H H H H H H H H 0.326579 -0.217329 -0.373248 -0.012141 -0.136542 -0.070351 0.146872 0.169368 0.345105 0.291389 -0.243951 -0.357599 -0.365687 -0.243931 -0.223564 -0.236507 -0.231103 -0.123914 -0.501399 0.277207 0.268426 0.284913 0.231558 0.229622 0.231796 0.258396 0.276034 0.00000 1.69802247e+00 1.98198103e+00 -2.20058341e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3159 5.0377 -0.5593 6.6572 -78.2407 -124.0951 -121.0285 -2.5237 -0.1702 0.5575 29.5474 -16.3070 -13.2404 -2.5237 -0.1702 0.5575 25.5158 33.3332 -6.0567 0.6267 33.5007 -8.2431 -22.5840 -26.2815 -13.7958 -3.5230 -6065.0328 -1924.3437 -150.1670 -66.2007 31.1467 -212.2682 92.3464 73.5830 87.8646 -1381.1170 -1461.7628 -347.9790 -7.7731 23.0962 -58.3370 0 -1191.2717328 5.58E-9 3.277E-4 21.967795,-12.1238598,-9.8439352,-1.8763377,-0.1265292,0.4144805 C01 [X(C13H8N4O1S1)] 1.6980225 1.981981 -0.2200583 @ 0.000539042 -0.000936518 0.000043563 -0.000166740 0.000910425 -0.000131228 -0.000047249 0.000839468 -0.000038673 0.000161576 -0.000043970 -0.000038962 -0.000208958 0.000712060 0.000100481 0.000556310 -0.000061242 -0.000134472 -0.000063015 -0.000965190 -0.000018825 -0.000342802 -0.000903619 0.000138762 -0.000090288 0.000196964 -0.000038383 -0.000096908 -0.000743544 0.000165015 0.000294931 0.001019384 -0.000091142 0.000175351 -0.000066123 0.000008229 0.000049764 -0.000132763 0.000015816 -0.000288617 -0.000309174 0.000028217 -0.000063243 0.000041706 -0.000005144 -0.000009241 0.000085997 -0.000001632 0.000023626 -0.000030542 0.000003586 0.000342096 0.000188946 -0.000045485 -0.000879278 0.000326492 0.000025175 -0.000058873 0.000020218 -0.000002295 -0.000007778 0.000030341 -0.000003750 0.000175362 0.000045011 -0.000012005 -0.000001927 -0.000003030 -0.000000589 -0.000001266 -0.000000236 0.000004097 -0.000010531 0.000010839 0.000002834 -0.000056900 -0.000165318 0.000014599 0.000075556 -0.000066582 0.000012210 260.23029999999983 AuxInfo=1/0/N:17,15,16,18,12,13,14,19,9,11,7,10,8,5,6,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:27SONN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;s5;s3s5;s2s3s6;s7;s2s4;s1s10;s9;s9;s11;s12;s13;s15s16;s14;s1s18;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000296441 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H8N4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.23029999999983 0 1 AuxInfo=1/0/N:17,15,16,18,12,13,14,19,9,11,7,10,8,5,6,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:27SONN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;s5;s3s5;s2s3s6;s7;s2s4;s1s10;s9;s9;s11;s12;s13;s15s16;s14;s1s18;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5212.inp" -scrdir="/scratch/" chk=000296441-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 000296441 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 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001079 0.000338 0.027653 0.008995 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.044793e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1367.9345528328 214 500 214 69 69 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 27 27 27 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 0 260.23029999999983 AuxInfo=1/0/N:17,15,16,18,12,13,14,19,9,11,7,10,8,5,6,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:27SONN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;s5;s3s5;s2s3s6;s7;s2s4;s1s10;s9;s9;s11;s12;s13;s15s16;s14;s1s18;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.147496 0.000000 4.606517 2.249837 0.000000 3.237617 2.347395 1.412371 0.000000 6.809662 3.584074 2.223751 3.635363 0.000000 6.379977 2.563455 2.275803 3.526298 1.446461 0.000000 5.886721 3.464783 1.395647 2.650120 1.372875 2.311599 0.000000 5.046045 1.399126 1.390194 2.327403 2.185008 1.335284 2.229594 0.000000 6.452594 4.787865 2.556694 3.390053 2.527774 3.729864 1.461599 3.655567 0.000000 2.826777 1.448669 2.148933 1.341635 4.168655 3.566142 3.544434 2.231156 4.564461 0.000000 1.808903 2.456897 3.564554 2.499800 5.595299 4.895076 4.955257 3.579055 5.878030 1.433127 0.000000 7.875054 5.949315 3.808587 4.787386 2.963724 4.383602 2.484547 4.680241 1.422486 5.905237 7.256204 0.000000 5.877205 5.230217 3.041448 3.273236 3.803397 4.803254 2.514090 4.380746 1.422523 4.602020 5.709095 2.460552 0.000000 2.661456 2.944610 4.649240 3.791475 6.457815 5.506770 6.037538 4.300167 7.100911 2.536716 1.396014 8.437139 7.050224 0.000000 8.663850 7.213669 5.002096 5.778372 4.371286 5.785675 3.777714 6.004920 2.450824 7.001465 8.278147 1.407948 2.831341 9.534367 0.000000 6.909715 6.638176 4.450555 4.610901 4.977652 6.110075 3.798488 5.777667 2.451289 5.951291 6.970986 2.829263 1.410796 8.340560 2.448346 0.000000 8.246904 7.514113 5.266229 5.711858 5.211396 6.527215 4.294921 6.470925 2.833535 7.026765 8.160389 2.449922 2.451334 9.497612 1.416439 1.413972 0.000000 2.652625 4.362561 5.898050 4.855777 7.821232 6.925754 7.293509 5.691612 8.240100 3.749122 2.363067 9.618909 8.007426 1.434772 10.631001 9.208151 10.453212 0.000000 1.791190 4.931407 5.998516 4.745828 8.105303 7.423253 7.358482 6.111957 8.090759 3.938890 2.533365 9.507233 7.622932 2.358590 10.375657 8.692813 10.017457 1.388745 0.000000 8.456462 6.004737 4.070882 5.257902 2.601971 4.039307 2.675424 4.641456 2.172173 6.219782 7.628360 1.094481 3.444207 8.701724 2.186610 3.923564 3.449803 9.968863 10.000602 0.000000 4.813802 4.702625 2.730186 2.499334 4.119922 4.832481 2.747338 4.119668 2.187114 3.835954 4.795883 3.453836 1.094853 6.170728 3.926194 2.176965 3.442966 7.036529 6.576594 4.347646 0.000000 3.713685 2.696993 4.759940 4.200305 6.275715 5.143211 6.090359 4.093439 7.303448 2.860121 2.185108 8.559766 7.458936 1.092220 9.754145 8.811083 9.871367 2.241505 3.391908 8.687720 6.683041 0.000000 9.748977 8.117560 5.952171 6.816679 5.021154 6.465933 4.653245 6.847878 3.442518 8.006156 9.313228 2.170340 3.926737 10.542827 1.095396 3.441325 2.181037 11.672350 11.451083 2.519272 5.021590 10.711585 0.000000 6.820703 7.192103 5.114930 4.992065 5.938938 6.974970 4.682552 6.490603 3.442723 6.319232 7.164329 3.924760 2.171900 8.558189 3.441894 1.095497 2.179029 9.279083 8.609936 5.019048 2.501255 9.144988 4.347700 0.000000 9.083766 8.586826 6.342950 6.715724 6.284317 7.615913 5.390425 7.563073 3.929061 8.044587 9.126077 3.441576 3.443059 10.482887 2.182603 2.180331 1.095527 11.382906 10.869438 4.356838 4.346569 10.899584 2.513561 2.511266 0.000000 3.704922 5.143845 6.861551 5.892309 8.687238 7.689693 8.254907 6.520244 9.261312 4.722957 3.392806 10.623688 9.077853 2.233423 11.670299 10.292367 11.526602 1.091859 2.184888 10.925032 8.118590 2.658073 12.700949 10.370919 12.464959 0.000000 2.501966 6.013218 6.977334 5.670592 9.121929 8.488124 8.311821 7.169095 8.949180 4.971067 3.593083 10.371369 8.363317 3.414494 11.161792 9.337052 10.700550 2.239718 1.088823 10.923334 7.288108 4.407534 12.248628 9.142928 11.494067 2.669624 0.000000 C13H8N4OS 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 0 260.23029999999983 AuxInfo=1/0/N:17,15,16,18,12,13,14,19,9,11,7,10,8,5,6,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:27SONN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;s5;s3s5;s2s3s6;s7;s2s4;s1s10;s9;s9;s11;s12;s13;s15s16;s14;s1s18;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7652419 0.1756766 0.1428770 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= 9045 NPrTT= 46782 LenC2= 7670 LenP2D= 24899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.18D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 204 204 204 204 204 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1190.93478003734 -1190.75846667329 0.176313364051 -1191.14689241318 -0.388425739889 -1191.15339039612 -0.006497982943 -1191.26322282432 -0.109832428197 -1191.26979191026 -0.006569085937 -1191.27148981333 -0.001697903071 -1191.27168477547 -0.000194962140 -1191.27174548858 -0.000060713109 -1191.27174995987 -0.000004471292 -1191.27176227596 -0.000012316088 -1191.27176200413 0.000000271824 -1191.27176241336 -0.000000409222 -1191.27176252990 -0.000000116544 -1191.27176255021 -0.000000020315 -1191.27176255181 -0.000000001594 -1191.27176255193 -0.000000000126 -1191.27176255193 0.000000000005 -1191.27176255196 -0.000000000030 -1191.27176255 19 1.186631940228e+03 -5.527764827996e+03 1.781926572383e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754503. IVT= 158908 IEndB= 158908 NGot= 939524096 MDV= 674738674 LenX= 674738674 LenY= 674692437 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= 23005 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269603924. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.19D-14 1.19D-09 XBig12= 9.58D+02 2.15D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.19D-14 1.19D-09 XBig12= 3.60D+02 5.07D+00. 81 vectors produced by pass 2 Test12= 1.19D-14 1.19D-09 XBig12= 1.61D+00 1.08D-01. 81 vectors produced by pass 3 Test12= 1.19D-14 1.19D-09 XBig12= 1.96D-03 5.79D-03. 76 vectors produced by pass 4 Test12= 1.19D-14 1.19D-09 XBig12= 6.10D-07 8.02D-05. 22 vectors produced by pass 5 Test12= 1.19D-14 1.19D-09 XBig12= 6.21D-11 6.21D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.19D-09 XBig12= 8.81D-15 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 424 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.289 1.035 206.531 -0.074 0.099 69.003 640.251 4.038 497.194 -0.174 0.355 104.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1633S 2018-04-22T15:18:19.000+02:00 -88.15594 -18.87922 -14.12003 -14.08789 -14.03803 -14.03250 -10.05081 -10.03715 -9.99139 -9.98356 -9.96684 -9.95177 -9.94646 -9.93651 -9.91580 -9.91512 -9.91463 -9.91352 -9.91259 -7.75701 -5.77910 -5.77404 -5.76850 -1.09907 -0.99677 -0.93929 -0.84904 -0.81269 -0.79486 -0.76629 -0.71913 -0.71051 -0.69207 -0.68310 -0.63656 -0.61234 -0.60149 -0.55938 -0.54937 -0.54353 -0.53142 -0.49932 -0.49442 -0.48558 -0.47177 -0.43800 -0.42208 -0.40758 -0.40260 -0.40015 -0.39284 -0.38649 -0.38113 -0.38030 -0.37065 -0.34804 -0.34450 -0.33598 -0.32597 -0.31343 -0.30379 -0.28378 -0.27025 -0.26713 -0.26233 -0.23480 -0.23192 -0.22545 -0.21122 -0.12373 -0.07539 -0.04532 -0.04201 -0.04123 -0.01757 -0.01609 0.00884 0.01506 0.03378 0.04315 0.08308 0.09394 0.10362 0.10482 0.10512 0.12097 0.12188 0.13021 0.13129 0.14909 0.16294 0.17679 0.19112 0.19359 0.20493 0.20782 0.21233 0.22403 0.22524 0.23902 0.25159 0.25489 0.25660 0.26285 0.26887 0.26990 0.27995 0.28510 0.29119 0.31408 0.31425 0.32226 0.32509 0.33109 0.33505 0.34018 0.35124 0.35800 0.36558 0.37310 0.37486 0.37882 0.38501 0.39076 0.39422 0.39825 0.40428 0.40991 0.41557 0.42578 0.43132 0.44516 0.45602 0.45761 0.46499 0.47386 0.48867 0.50111 0.50206 0.52111 0.53118 0.54264 0.55030 0.56725 0.57583 0.58184 0.59372 0.60381 0.61770 0.63027 0.63697 0.63776 0.64694 0.65415 0.66111 0.70232 0.71069 0.73439 0.74530 0.76275 0.77662 0.80557 0.82237 0.84654 0.87243 0.89499 0.90058 0.93392 0.94362 0.96540 0.96746 0.98153 1.00310 1.02698 1.05828 1.09074 1.11116 1.12815 1.13660 1.19445 1.19594 1.21022 1.27051 1.30061 1.34502 1.36000 1.44114 1.44856 1.48263 1.51975 1.68485 5.05270 5.08697 5.20045 7.41391 22.26906 22.30477 22.40944 22.42329 22.49666 22.53311 22.54953 22.59826 22.63054 22.67706 22.68614 22.69997 22.77126 31.40198 31.47980 31.50173 31.53138 41.45731 191.67471 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 S O N N N N C C C C C C C C C C C C C H H H H H H H H 0.326487 -0.217319 -0.373287 -0.012124 -0.136526 -0.070349 0.146869 0.169346 0.344954 0.291404 -0.243897 -0.357526 -0.365541 -0.243898 -0.223550 -0.236525 -0.231142 -0.123917 -0.501378 0.277214 0.268367 0.284918 0.231555 0.229639 0.231821 0.258377 0.276025 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 S O N N N N C C C C C C C C C C C C C 0.326487 -0.217319 -0.373287 -0.012124 -0.136526 -0.070349 0.146869 0.169346 0.344954 0.291404 -0.243897 -0.080312 -0.097174 0.041020 0.008005 -0.006887 0.000680 0.134460 -0.225354 0.00000 1.81238307e+00 -1.89069936e+00 1.37269706e-03 3.40289183e+02 1.03534732e+00 2.06531083e+02 -7.41791845e-02 9.94598308e-02 6.90034348e+01 -0.0018 -0.0015 0.0002 3.2951 6.9926 8.6144 39.7604 45.4929 55.8276 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.7560 45.2956 55.8258 78.2024 99.8529 123.3792 190.0639 225.8464 242.9298 281.6599 316.3184 337.9455 363.7659 404.8542 427.9019 467.5770 501.3905 561.3496 577.0546 613.8826 623.7461 641.9553 658.2302 665.8292 693.3081 703.1414 704.2712 716.2771 717.8419 768.3018 781.1414 820.0729 834.8386 850.8327 862.6120 900.3215 912.9048 928.1328 940.8698 981.0301 988.3803 990.9153 1005.4222 1028.5436 1058.8045 1083.2287 1091.3752 1108.1268 1174.6794 1180.8151 1195.8689 1207.8085 1223.9411 1291.6949 1308.2480 1331.5995 1337.9497 1383.7618 1439.5861 1445.4445 1450.9917 1468.6972 1493.7243 1529.3641 1586.6385 1609.8729 1619.7506 3129.7898 3140.9555 3153.0647 3162.6871 3171.8093 3184.2062 3200.3815 3239.2788 6.3146 4.0667 6.6740 7.6718 6.9186 6.4442 7.1960 6.8470 5.9510 11.2220 8.8850 8.3017 7.8833 2.8549 8.5833 5.8718 3.9745 3.2055 12.1487 6.5793 11.0611 8.9439 9.8378 7.1367 6.8794 1.8039 7.9583 1.1806 11.5204 12.1565 1.8951 5.1027 13.0615 1.2889 1.2456 11.7364 8.7509 1.3815 1.4189 10.2789 6.3833 1.3777 1.3251 2.2472 1.6690 1.6575 1.2126 4.3044 1.0661 4.5834 1.2577 5.8381 1.4550 9.7427 3.8014 2.3881 1.6607 8.4774 3.2285 5.2762 2.5041 6.5199 5.9652 5.5419 6.1475 10.0920 5.9379 1.0852 1.0888 1.0932 1.0966 1.1010 1.0901 1.0982 1.1007 0.0059 0.0049 0.0123 0.0276 0.0406 0.0578 0.1532 0.2058 0.2069 0.5245 0.5238 0.5586 0.6146 0.2757 0.9260 0.7564 0.5887 0.5951 2.3835 1.4608 2.5355 2.1716 2.5113 1.8641 1.9483 0.5255 2.3257 0.3569 3.4976 4.2279 0.6813 2.0219 5.3635 0.5497 0.5461 5.6051 4.2969 0.7011 0.7401 5.8285 3.6741 0.7970 0.7892 1.4007 1.1024 1.1459 0.8510 3.1142 0.8667 3.7653 1.0597 5.0178 1.2842 9.5775 3.8333 2.4948 1.7515 9.5639 3.9421 6.4949 3.1062 8.2862 7.8418 7.6372 9.1181 15.4103 9.1786 6.2632 6.3287 6.4034 6.4629 6.5258 6.5121 6.6275 6.8048 1.4260 0.1340 0.6347 0.4080 0.0125 0.3013 3.4613 0.3149 0.5042 1.2134 1.9245 3.0892 0.0149 0.0146 0.9772 3.0483 4.1760 0.9438 0.5440 0.0753 8.7494 7.0164 4.6329 31.9563 4.0414 66.4141 5.9144 106.2250 1.9202 6.8109 47.7459 11.5914 32.1785 14.3678 0.0036 71.0921 51.6280 0.8740 6.1745 25.3468 1.0536 0.0107 0.4945 5.5170 32.9555 9.0863 5.9429 9.9736 0.1909 0.2973 4.8516 13.2915 12.8618 39.6338 10.1011 0.8884 7.7818 0.2890 8.0207 49.5673 27.0149 413.3344 27.8759 13.8626 3.0222 128.3946 1.1130 0.0383 12.1611 14.0077 11.1591 23.9683 4.9175 1.4024 0.8691 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.27 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 0.08 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.33 0.00 0.00 -0.07 0.00 0.00 -0.12 0.00 0.00 -0.14 0.00 0.00 -0.32 0.00 0.00 -0.02 0.00 0.00 0.05 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