Gaussian 09 GINC-KIMIK2025 CBGUSER 000219778 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 226.17259999999987 0 1 AuxInfo=1/0/N:12,18,16,17,13,14,9,11,15,10,6,7,8,1,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:31NNN2N2N2C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;;s1s4s6;s2s5s6;s1;s9;s3s6;s2;s10;s10;s4s5;s13;s14;s16s17;s9;s9;s1;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3278.inp" -scrdir="/scratch/" chk=000219778.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 000219778 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 14 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 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 2 3 4 4 5 5 6 6 6 9 9 9 10 10 11 12 12 12 13 13 14 14 15 16 16 17 17 18 7 9 21 3 8 12 11 7 15 8 15 7 8 11 10 19 20 13 14 22 23 24 25 16 26 17 27 28 18 29 18 30 31 1.3712 1.4878 1.014 1.3741 1.3917 1.4687 1.3533 1.3797 1.3758 1.3799 1.3533 1.4282 1.443 1.4339 1.5065 1.1181 1.1183 1.4023 1.4024 1.0775 1.106 1.106 1.1079 1.3976 1.0895 1.3976 1.0895 1.1037 1.3987 1.0892 1.3987 1.0892 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 7 7 9 3 3 8 2 7 8 7 7 8 1 1 4 2 2 5 1 1 1 10 10 19 9 9 13 3 3 6 2 2 2 23 23 24 10 10 16 10 10 17 4 4 5 13 13 18 14 14 18 16 16 17 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 21 21 8 12 12 11 15 15 8 11 11 4 6 6 5 6 6 10 19 20 19 20 20 13 14 14 6 22 22 23 24 25 24 25 25 16 26 26 17 27 27 5 28 28 18 29 29 18 30 30 17 31 31 121.5745 120.4743 117.9513 111.0035 121.3871 127.6094 107.7684 118.4748 113.5155 116.1494 138.6164 105.2342 118.9969 121.38 119.6231 129.3281 105.9769 124.695 109.2453 109.4156 109.4408 111.8172 111.7664 105.0625 120.0838 120.0662 119.8499 110.017 122.4127 127.5703 110.6464 110.6471 109.7428 108.1192 108.8178 108.8146 119.9673 120.1058 119.9267 119.9694 120.0917 119.9388 127.5422 115.3532 117.1046 120.1352 119.8723 119.9925 120.1331 119.8752 119.9917 119.9445 120.0286 120.0268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 9 9 21 21 7 7 7 21 21 21 8 12 3 3 12 12 3 3 3 8 8 8 2 2 15 15 7 7 15 15 8 8 8 8 11 11 7 7 11 11 7 7 8 8 1 1 19 19 20 20 9 9 14 14 9 9 13 13 10 10 26 26 10 10 27 27 13 13 29 29 14 14 30 30 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 7 9 9 9 9 9 9 3 3 8 8 8 8 12 12 12 12 12 12 11 11 7 7 15 15 8 8 15 15 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 6 4 6 10 19 20 10 19 20 11 11 5 6 5 6 23 24 25 23 24 25 6 22 1 6 5 28 2 6 4 28 1 4 1 4 2 5 2 5 3 22 3 22 13 14 13 14 13 14 16 26 16 26 17 27 17 27 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 31 -0.0045 -179.9999 179.9885 -0.0069 -179.2647 58.0222 -56.5983 0.7421 -121.971 123.4086 -0.0042 -179.9881 179.9973 0.0037 -0.02 179.9864 -59.8091 60.0016 -179.9056 120.2098 -119.9795 0.1134 0.0029 -179.9974 -179.9991 -0.0036 0.0064 -179.998 -179.9935 -0.0009 -0.004 -179.9996 179.9948 -0.0006 -0.0069 179.9977 179.997 0.003 -0.0018 -179.9958 -179.9991 0.0013 -0.0007 179.9997 -90.6952 89.2321 30.5713 -149.5014 148.0395 -32.0331 -179.7802 0.0817 0.2923 -179.8458 179.7872 -0.0762 -0.2853 179.8513 -0.1363 179.8012 -179.9985 -0.0609 0.1223 -179.8085 179.9859 0.0551 -0.0273 179.9042 -179.9648 -0.0333 0.0343 -179.8971 179.965 0.0336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 186 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 31 31 31 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= 46777 LenC2= 7797 LenP2D= 25524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.05D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00530 0.00675 0.00783 0.01156 0.01276 0.01501 0.01659 0.01698 0.01726 0.01791 0.01861 0.01902 0.01931 0.02067 0.02072 0.02086 0.02093 0.02104 0.02106 0.02111 0.02112 0.02113 0.02115 0.02171 0.05120 0.06459 0.07414 0.07704 0.09719 0.13037 0.13289 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16045 0.16120 0.21831 0.21960 0.22000 0.22007 0.22961 0.23514 0.24197 0.24706 0.24997 0.25000 0.25029 0.25358 0.30333 0.31748 0.31779 0.31913 0.32865 0.33028 0.33046 0.33213 0.33420 0.34591 0.34870 0.34882 0.34900 0.34920 0.34957 0.36292 0.36376 0.39663 0.39829 0.41600 0.41658 0.41919 0.45299 0.45375 0.45455 0.45812 0.45877 0.47147 0.47783 0.49410 0.50614 0.51451 0.53107 0.53502 RFO step: Lambda=-2.77304041D-06. 1 2 3 0.00190879 0.00000165 0.00000000 0.00000094 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.59073 2.80037 1.92810 2.64470 2.61451 2.76067 2.57754 2.59826 2.59390 2.58938 2.57043 2.71631 2.70537 2.70951 2.87269 2.08969 2.08947 2.68058 2.68090 2.05817 2.08384 2.08388 2.08087 2.67108 2.07316 2.67088 2.07316 2.06803 2.67303 2.07057 2.67323 2.07059 2.07076 2.14172 2.08199 2.05947 1.94842 2.11044 2.22432 1.84137 2.06487 1.95715 2.01464 2.43470 1.83385 2.05695 2.13999 2.08624 2.21679 1.86007 2.20633 1.92133 1.90112 1.89921 1.94146 1.94237 1.85659 2.10439 2.10422 2.07447 1.94107 2.06849 2.27363 1.92574 1.92587 1.87641 1.90357 1.91615 1.91604 2.10593 2.08408 2.09314 2.10579 2.08412 2.09324 2.23714 2.01496 2.03109 2.09498 2.09293 2.09527 2.09509 2.09289 2.09518 2.09011 2.09659 2.09648 0.00043 -3.14120 3.13916 -0.00247 -3.12988 1.02024 -0.99694 0.01454 -2.11853 2.14748 0.00011 -3.14149 3.14126 -0.00011 -0.00032 3.14150 -1.05109 1.05371 -3.14032 2.09049 -2.08790 0.00126 -0.00007 -3.14150 3.14153 -0.00004 0.00046 -3.14153 -3.14120 0.00012 -0.00049 3.14151 3.14136 -0.00026 -0.00031 3.14125 -3.14159 0.00022 0.00006 -3.14131 -3.14150 -0.00010 0.00001 3.14141 -1.58161 1.54422 0.52741 -2.62995 2.59437 -0.56298 3.12645 -0.02381 0.00036 3.13328 -3.12622 0.02427 -0.00012 -3.13282 -0.00087 3.13562 -3.13375 0.00274 0.00039 -3.13557 3.13304 -0.00292 0.00113 3.13713 -3.13535 0.00065 -0.00090 -3.13689 3.13506 -0.00094 0.00011 0.00001 -0.00013 0.00050 -0.00029 -0.00005 0.00001 -0.00041 -0.00020 -0.00002 -0.00009 -0.00009 0.00051 -0.00020 0.00026 0.00010 0.00010 -0.00007 -0.00007 -0.00003 0.00006 0.00006 0.00003 0.00006 -0.00010 0.00005 -0.00010 0.00001 -0.00009 -0.00005 -0.00008 -0.00005 -0.00006 0.00001 0.00003 -0.00004 -0.00021 -0.00003 0.00024 0.00019 -0.00004 -0.00019 0.00009 -0.00015 0.00006 0.00004 -0.00003 -0.00001 0.00014 0.00007 -0.00020 0.00008 -0.00006 -0.00007 0.00005 0.00005 -0.00006 0.00001 -0.00002 0.00002 -0.00010 0.00010 0.00001 0.00001 0.00000 0.00009 -0.00001 -0.00005 -0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00036 -0.00010 -0.00026 0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00007 0.00007 0.00001 -0.00006 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00004 0.00001 -0.00021 0.00004 0.00000 -0.00006 -0.00002 0.00007 -0.00005 -0.00008 0.00000 0.00006 0.00006 0.00002 -0.00002 -0.00002 0.00005 0.00005 0.00004 0.00000 0.00000 -0.00002 0.00007 0.00001 0.00007 0.00001 -0.00002 0.00006 0.00002 0.00006 0.00002 0.00002 -0.00002 0.00005 -0.00003 -0.00006 0.00006 -0.00001 0.00021 -0.00004 0.00000 0.00004 -0.00008 0.00004 -0.00001 0.00003 -0.00002 0.00006 -0.00003 -0.00003 0.00005 -0.00004 -0.00004 0.00005 0.00005 -0.00009 0.00000 0.00000 0.00001 -0.00016 0.00030 -0.00015 0.00001 0.00001 0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00009 0.00006 -0.00004 -0.00011 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00009 0.00009 0.00011 0.00005 0.00007 0.00002 0.00004 0.00000 0.00002 -0.00002 -0.00004 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00004 0.00000 0.00002 0.00017 -0.00008 -0.00029 0.00166 -0.00073 -0.00014 0.00021 -0.00079 -0.00066 0.00014 0.00006 -0.00015 0.00114 -0.00071 0.00074 0.00035 0.00034 -0.00030 -0.00028 -0.00018 0.00017 0.00017 0.00015 -0.00008 -0.00031 -0.00011 -0.00030 0.00008 -0.00035 -0.00020 -0.00033 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-0.00022 -0.00018 -0.00013 -0.00019 -0.00015 0.00026 0.00011 -0.00003 0.00003 -0.00013 0.00020 -0.00005 -0.00005 0.00014 -0.00020 0.00010 0.00003 -0.00004 -0.00010 -0.00002 -0.00003 0.00007 0.00007 -0.00008 0.00009 -0.00021 -0.00004 -0.00249 -0.00242 -0.00217 -0.00210 -0.00249 -0.00242 0.00008 0.00046 0.00001 0.00040 -0.00004 -0.00041 0.00003 -0.00034 0.00012 0.00002 -0.00027 -0.00037 -0.00021 -0.00004 0.00016 0.00033 -0.00029 -0.00004 -0.00019 0.00006 0.00034 0.00009 0.00017 -0.00008 2.59092 2.80033 1.92782 2.64615 2.61383 2.76053 2.57769 2.59746 2.59331 2.58947 2.57041 2.71616 2.70657 2.70887 2.87345 2.09002 2.08979 2.68033 2.68067 2.05803 2.08402 2.08404 2.08100 2.67107 2.07286 2.67084 2.07287 2.06809 2.67274 2.07040 2.67296 2.07041 2.07057 2.14180 2.08208 2.05930 1.94779 2.11017 2.22523 1.84173 2.06449 1.95643 2.01503 2.43421 1.83394 2.05714 2.13986 2.08619 2.21704 1.86037 2.20577 1.92178 1.90084 1.89870 1.94204 1.94289 1.85577 2.10443 2.10414 2.07451 1.94094 2.06832 2.27393 1.92576 1.92587 1.87686 1.90351 1.91594 1.91584 2.10585 2.08418 2.09312 2.10571 2.08422 2.09322 2.23846 2.01483 2.02990 2.09510 2.09296 2.09511 2.09521 2.09293 2.09503 2.08999 2.09665 2.09654 0.00051 -3.14118 3.13882 -0.00287 -3.12877 1.02053 -0.99523 0.01606 -2.11782 2.14960 -0.00011 3.14150 3.14135 -0.00002 -0.00025 3.14156 -1.05125 1.05349 -3.14050 2.09036 -2.08809 0.00111 0.00019 -3.14139 3.14150 0.00000 0.00033 -3.14133 -3.14126 0.00007 -0.00035 3.14131 3.14146 -0.00023 -0.00035 3.14115 3.14157 0.00020 0.00012 -3.14125 -3.14159 -0.00001 -0.00020 3.14138 -1.58410 1.54180 0.52524 -2.63204 2.59188 -0.56540 3.12654 -0.02334 0.00037 3.13368 -3.12626 0.02386 -0.00009 -3.13315 -0.00075 3.13564 -3.13401 0.00237 0.00019 -3.13561 3.13321 -0.00259 0.00084 3.13708 -3.13554 0.00071 -0.00056 -3.13681 3.13523 -0.00101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000508 0.000100 0.007416 0.001908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.571716e-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 R31 R32 R33 1 1 1 2 2 2 3 4 4 5 5 6 6 6 9 9 9 10 10 11 12 12 12 13 13 14 14 15 16 16 17 17 18 7 9 21 3 8 12 11 7 15 8 15 7 8 11 10 19 20 13 14 22 23 24 25 16 26 17 27 28 18 29 18 30 31 1.371 1.4819 1.0203 1.3995 1.3835 1.4609 1.364 1.3749 1.3726 1.3702 1.3602 1.4374 1.4316 1.4338 1.5202 1.1058 1.1057 1.4185 1.4187 1.0891 1.1027 1.1027 1.1011 1.4135 1.0971 1.4134 1.0971 1.0944 1.4145 1.0957 1.4146 1.0957 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 A54 7 7 9 3 3 8 2 7 8 7 7 8 1 1 4 2 2 5 1 1 1 10 10 19 9 9 13 3 3 6 2 2 2 23 23 24 10 10 16 10 10 17 4 4 5 13 13 18 14 14 18 16 16 17 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 21 21 8 12 12 11 15 15 8 11 11 4 6 6 5 6 6 10 19 20 19 20 20 13 14 14 6 22 22 23 24 25 24 25 25 16 26 26 17 27 27 5 28 28 18 29 29 18 30 30 17 31 31 122.7116 119.2891 117.9991 111.6362 120.9196 127.4442 105.5029 118.3085 112.1365 115.4302 139.4978 105.072 117.8548 122.6123 119.533 127.0128 106.574 126.4132 110.0842 108.9262 108.8164 111.2377 111.2894 106.375 120.5727 120.5632 118.8581 111.2149 118.5156 130.2696 110.3368 110.3442 107.5101 109.0664 109.7875 109.781 120.6609 119.4089 119.9283 120.653 119.4113 119.9338 128.1787 115.4486 116.3727 120.0336 119.9159 120.0499 120.04 119.914 120.0452 119.7544 120.1256 120.1193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 9 9 21 21 7 7 7 21 21 21 8 12 3 3 12 12 3 3 3 8 8 8 2 2 15 15 7 7 15 15 8 8 8 8 11 11 7 7 11 11 7 7 8 8 1 1 19 19 20 20 9 9 14 14 9 9 13 13 10 10 26 26 10 10 27 27 13 13 29 29 14 14 30 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 7 9 9 9 9 9 9 3 3 8 8 8 8 12 12 12 12 12 12 11 11 7 7 15 15 8 8 15 15 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 6 4 6 10 19 20 10 19 20 11 11 5 6 5 6 23 24 25 23 24 25 6 22 1 6 5 28 2 6 4 28 1 4 1 4 2 5 2 5 3 22 3 22 13 14 13 14 13 14 16 26 16 26 17 27 17 27 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 0.0244 -179.9775 179.8605 -0.1414 -179.329 58.4553 -57.1203 0.8329 -121.3828 123.0416 0.0064 180.0058 179.981 -0.006 -0.0183 179.9946 -60.2232 60.3731 -179.9269 119.776 -119.6276 0.0724 -0.0043 -179.9947 179.9961 -0.0021 0.0266 -179.9965 -179.9777 0.0069 -0.0281 179.9952 179.9869 -0.015 -0.0178 179.9804 180.0 0.0129 0.0032 -179.984 -179.9949 -0.0059 0.0007 179.9898 -90.6198 88.4772 30.2182 -150.6848 148.6464 -32.2566 179.1327 -1.364 0.0204 179.5238 -179.1192 1.3905 -0.0069 -179.4972 -0.0496 179.6577 -179.5504 0.1569 0.0225 -179.6551 179.5102 -0.1673 0.0647 179.7441 -179.6422 0.0372 -0.0513 -179.7307 179.6258 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.17259999999987 AuxInfo=1/0/N:12,18,16,17,13,14,9,11,15,10,6,7,8,1,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:31NNN2N2N2C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;;s1s4s6;s2s5s6;s1;s9;s3s6;s2;s10;s10;s4s5;s13;s14;s16s17;s9;s9;s1;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.704733 0.000000 4.491337 1.374084 0.000000 2.370226 4.118650 4.624012 0.000000 4.232103 2.505018 3.624078 2.448113 0.000000 2.441186 2.263740 2.283787 2.427178 2.500585 0.000000 1.371215 3.590741 3.704338 1.379690 2.861619 1.428179 0.000000 3.714660 1.391718 2.279440 2.747756 1.379883 1.442959 2.436858 0.000000 1.487815 6.059146 5.958652 2.819722 5.140778 3.815642 2.496048 4.929889 0.000000 2.441423 7.131733 6.787091 4.298637 6.534464 4.873027 3.743395 6.148574 1.506457 0.000000 3.225709 2.203266 1.353271 3.842035 3.623152 1.433858 2.677421 2.285913 4.711326 5.453670 0.000000 6.139818 1.468713 2.479392 5.270529 3.164013 3.703583 4.959067 2.566874 7.451355 8.576197 3.602364 0.000000 3.282649 7.790577 7.362034 5.148700 7.314077 5.584334 4.555923 6.877611 2.520683 1.402330 6.035289 9.232754 0.000000 3.269186 7.763194 7.335922 5.130135 7.288909 5.560673 4.536121 6.851703 2.520520 1.402400 6.011481 9.203999 2.427128 0.000000 3.618486 3.636092 4.518460 1.375766 1.353326 2.741743 2.367747 2.285995 4.195416 5.671854 4.127602 4.488804 6.490887 6.469034 0.000000 4.503539 8.937475 8.370265 6.503754 8.638790 6.764112 5.831754 8.116265 3.804756 2.424444 7.034392 10.394004 1.397636 2.798486 7.853220 0.000000 4.493683 8.913556 8.347233 6.489045 8.617458 6.744534 5.816255 8.094273 3.804624 2.424481 7.013900 10.368413 2.798536 1.397580 7.835148 2.421938 0.000000 5.000391 9.448850 8.821595 7.079273 9.221408 7.274863 6.368839 8.660451 4.306763 2.800309 7.475675 10.917504 2.423326 2.423289 8.445310 1.398676 1.398719 0.000000 2.137674 6.300338 6.339051 2.773008 5.125022 4.148628 2.795572 5.097773 1.118082 2.184372 5.168066 7.629939 2.696514 3.407349 4.072086 4.068808 4.569976 4.834415 0.000000 2.138133 6.293120 6.336579 2.754517 5.109697 4.142947 2.786826 5.087655 1.118261 2.183874 5.167641 7.621289 3.402211 2.701577 4.053281 4.565784 4.071725 4.833494 1.774952 0.000000 1.013997 4.812962 4.306023 3.294469 4.846515 2.651720 2.078152 4.071702 2.157787 2.515418 2.958582 6.281057 3.188694 3.176513 4.440945 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2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|31 H 1S|2S 1.15913 0.83114 0.82235 0.71986 0.95238 0.97374 1.18754 0.10871 0.15517 0.48108 1.15924 0.83099 0.83407 0.70485 0.98017 0.93066 1.14552 0.08843 0.07935 0.39684 1.15999 0.83012 0.90677 0.79743 0.94368 1.00621 0.89129 0.02465 0.15703 0.29084 1.15970 0.83039 0.87974 0.74559 1.04083 1.00268 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AuxInfo=1/0/N:12,18,16,17,13,14,9,11,15,10,6,7,8,1,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:31NNN2N2N2C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;;s1s4s6;s2s5s6;s1;s9;s3s6;s2;s10;s10;s4s5;s13;s14;s16s17;s9;s9;s1;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.720555 0.000000 4.551568 1.399516 0.000000 2.351900 4.098605 4.648831 0.000000 4.238343 2.464597 3.627506 2.458134 0.000000 2.463698 2.256930 2.309034 2.430019 2.501198 0.000000 1.370956 3.585693 3.739666 1.374941 2.868903 1.437409 0.000000 3.712307 1.383542 2.302325 2.731614 1.370238 1.431620 2.425487 0.000000 1.481893 6.067520 6.013190 2.814377 5.151118 3.836898 2.504263 4.925632 0.000000 2.460502 7.167862 6.866161 4.308075 6.562407 4.913307 3.767825 6.165496 1.520162 0.000000 3.274172 2.199894 1.363978 3.847194 3.610985 1.433810 2.693734 2.274394 4.753802 5.521752 0.000000 6.141021 1.460884 2.488760 5.229916 3.097314 3.687013 4.939013 2.550705 7.441691 8.597866 3.593974 0.000000 3.321277 7.847292 7.458481 5.177197 7.360770 5.641984 4.598320 6.913835 2.552766 1.418502 6.120802 9.276815 0.000000 3.302083 7.813005 7.422999 5.158183 7.333159 5.611607 4.574247 6.882857 2.552791 1.418672 6.087242 9.241622 2.442807 0.000000 3.601257 3.600929 4.527627 1.372633 1.360210 2.734728 2.358932 2.265469 4.186843 5.678699 4.116531 4.430709 6.516793 6.494497 0.000000 4.556106 9.008051 8.475827 6.546943 8.698442 6.831444 5.885759 8.164626 3.854417 2.460693 7.129593 10.454755 1.413476 2.824150 7.893648 0.000000 4.541896 8.977894 8.444289 6.531738 8.674858 6.806092 5.866734 8.138138 3.854300 2.460650 7.100475 10.423237 2.824014 1.413369 7.875062 2.447051 0.000000 5.058110 9.523713 8.928297 7.129876 9.287168 7.345101 6.427639 8.713231 4.364898 2.844825 7.572226 10.983911 2.449520 2.449597 8.493188 1.414507 1.414611 0.000000 2.117039 6.296520 6.380024 2.771485 5.134695 4.160477 2.797522 5.087035 1.105814 2.179810 5.195011 7.606940 2.712892 3.425062 4.067592 4.104519 4.607072 4.879673 0.000000 2.115548 6.287580 6.375572 2.752143 5.118400 4.153054 2.787202 5.075470 1.105697 2.180370 5.192495 7.596592 3.418778 2.722222 4.048033 4.602874 4.111041 4.880628 1.770538 0.000000 1.020309 4.832289 4.362309 3.278100 4.850191 2.664200 2.071034 4.067666 2.157931 2.538241 3.004033 6.291363 3.228640 3.208079 4.424157 4.265781 4.249951 4.694449 2.875341 2.882022 0.000000 3.374984 3.227137 2.113070 4.537960 4.657444 2.293654 3.232418 3.346586 4.821852 5.293871 1.089139 4.549656 5.787878 5.754808 5.027494 6.629893 6.600694 7.001039 5.369135 5.370885 2.781769 0.000000 6.695324 2.114217 2.801392 5.906708 3.843905 4.266660 5.551631 3.258014 8.022903 9.123291 3.993868 1.102723 9.885787 9.625105 5.147012 11.011482 10.777393 11.424289 8.308094 8.105058 6.775102 4.848427 0.000000 6.694869 2.114321 2.802521 5.905736 3.842668 4.266406 5.551035 3.257328 8.022128 9.126029 3.994431 1.102739 9.665464 9.854413 5.145871 10.816410 10.985619 11.431530 8.112100 8.296615 6.774341 4.849318 1.796244 0.000000 6.345662 2.077189 3.372326 5.031942 2.647326 3.997809 5.038368 2.633813 7.516567 8.795530 4.266736 1.101149 9.518834 9.485016 4.001661 10.771966 10.741813 11.335012 7.586715 7.573413 6.662004 5.304319 1.802960 1.802901 0.000000 3.410040 7.653041 7.343631 4.995777 7.094800 5.527783 4.507740 6.708143 2.753278 2.178074 6.066907 9.037473 1.097067 3.436815 6.260670 2.179171 3.921059 3.443045 2.503748 3.736083 3.434335 5.828187 9.745362 9.339734 9.239071 0.000000 3.376900 7.590667 7.279745 4.960721 7.043900 5.472764 4.464132 6.651460 2.753294 2.178254 6.006889 8.973382 3.436804 1.097070 6.219388 3.921196 2.179136 3.443154 3.746861 2.520609 3.400171 5.770028 9.270125 9.684630 9.177224 4.342586 0.000000 4.441968 4.524841 5.558086 2.091096 2.090512 3.828617 3.325465 3.262403 4.749617 6.269587 5.208146 5.148959 7.106147 7.087382 1.094354 8.500502 8.484669 9.113766 4.488148 4.466172 5.344350 6.120647 5.857411 5.856089 4.527461 6.815866 6.781024 0.000000 5.372952 9.656246 9.091157 7.309820 9.403353 7.539966 6.651793 8.856062 4.729406 3.450880 7.777400 11.084672 2.177907 3.919835 8.624307 1.095700 3.441036 2.180276 4.805755 5.549865 5.056096 7.244513 11.690168 11.358264 11.420744 2.507278 5.016868 9.222212 0.000000 5.351686 9.606432 9.039096 7.285733 9.364727 7.499317 6.622023 8.812829 4.729318 3.450883 7.730153 11.032026 3.919708 2.177798 8.594196 3.440996 1.095710 2.180327 5.556536 4.815213 5.032541 7.197227 11.296117 11.643474 11.370374 5.016741 2.507236 9.196377 4.348098 0.000000 6.118710 10.498031 9.829949 8.221431 10.354960 8.353426 7.489612 9.740121 5.460699 3.940619 8.487618 11.958697 3.443047 3.443042 9.582565 2.181172 2.181198 1.095801 5.955375 5.956332 5.690620 7.839765 12.373304 12.381807 12.350445 4.348773 4.348781 10.209474 2.513163 2.513091 0.000000 1.1487513 0.1718773 0.1583079 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= 200 200 200 200 201 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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= 46777 LenC2= 7775 LenP2D= 25419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.14D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -775.686328978897 -775.730847178900 -0.044518200003 -775.863019245771 -0.132172066871 -775.877320514914 -0.014301269143 -775.901116179990 -0.023795665076 -775.903851430902 -0.002735250912 -775.904105882332 -0.000254451430 -775.904138234907 -0.000032352575 -775.904143546423 -0.000005311516 -775.904158243606 -0.000014697183 -775.904158495317 -0.000000251711 -775.904158542823 -0.000000047506 -775.904158665472 -0.000000122649 -775.904158678490 -0.000000013018 -775.904158679106 -0.000000000616 -775.904158679162 -0.000000000056 -775.904158679171 -0.000000000009 -775.904158679175 -0.000000000003 -775.904158679 18 7.724083219106e+02 -4.154865372051e+03 1.431507476798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03413490e+00 6.14421284e-01 2.41904877e-03 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 7 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 1 1 1 1 1 0.001607124 -0.016700161 0.000042894 -0.004666869 -0.020809093 -0.000107375 -0.003344056 0.025747234 0.000177000 0.003969383 0.002335826 -0.000025415 -0.010355055 0.010055534 0.000098859 -0.012547802 -0.000276823 0.000055422 -0.001775696 -0.003714285 -0.000027362 0.011126956 -0.007851581 -0.000088319 -0.008722166 -0.008391105 -0.000123798 -0.009203866 -0.008643279 -0.000285205 -0.000027069 -0.017713665 -0.000110718 -0.003149474 0.000947786 0.000020764 -0.001736421 -0.000560273 -0.005877944 -0.001882250 -0.000579426 0.005914115 0.006252274 -0.000062546 -0.000010591 0.004998570 0.003339863 -0.009943469 0.004730239 0.003246519 0.010061112 0.009520986 0.005123510 0.000088953 -0.000032485 0.005565015 0.004661584 -0.000219191 0.005872211 -0.004616448 0.000141400 0.004834761 0.000007988 0.001100390 0.009898451 0.000057033 0.002294713 -0.000568500 -0.000782555 0.002284135 -0.000572665 0.000752289 0.005861109 0.002926394 -0.000016897 -0.002440912 -0.001919319 -0.003583779 -0.002488952 -0.001943977 0.003515072 0.000257939 0.006249059 0.000039730 0.002191199 0.001078444 -0.003713505 0.002115561 0.001037508 0.003768267 0.004140287 0.002048581 0.000052296 0.025747234 0.006190148 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -775.908622377358 -775.908653985019 -0.000031607661 -775.908642035602 0.000011949417 -775.908658781879 -0.000016746277 -775.908659451542 -0.000000669663 -775.908659488590 -0.000000037047 -775.908659499698 -0.000000011108 -775.908659500644 -0.000000000946 -775.908659500707 -0.000000000063 -775.908659500748 -0.000000000042 -775.908659501 10 7.721875137358e+02 -4.146081869197e+03 1.427243436059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.076003 -14.036823 -14.033154 -13.999372 -13.993253 -9.995323 -9.973335 -9.960156 -9.943888 -9.935847 -9.933622 -9.929218 -9.922543 -9.919360 -9.919254 -9.919053 -9.918916 -9.918834 -0.970822 -0.908973 -0.870082 -0.805864 -0.787442 -0.773914 -0.730142 -0.704698 -0.686757 -0.654558 -0.632531 -0.606250 -0.581824 -0.558733 -0.544209 -0.539855 -0.506280 -0.479376 -0.470970 -0.456551 -0.434115 -0.431968 -0.428770 -0.413738 -0.400811 -0.398383 -0.392151 -0.385027 -0.384493 -0.372196 -0.366848 -0.354784 -0.334710 -0.334040 -0.313898 -0.313593 -0.303180 -0.253749 -0.246711 -0.239356 -0.239112 -0.235371 -0.227514 -0.204863 -0.194747 -0.069200 -0.054031 -0.050518 -0.032507 -0.004357 0.048615 0.075014 0.084003 0.087429 0.094866 0.100342 0.102417 0.117491 0.119938 0.123372 0.128491 0.134206 0.143016 0.147680 0.154465 0.163033 0.165470 0.165855 0.172856 0.177744 0.198471 0.209163 0.211259 0.219805 0.224324 0.233925 0.241901 0.245080 0.254046 0.261216 0.262477 0.273076 0.282343 0.287518 0.291530 0.295367 0.296786 0.301141 0.315773 0.320752 0.322337 0.333149 0.334385 0.342919 0.346360 0.349205 0.358233 0.365808 0.380530 0.385440 0.387185 0.395116 0.400671 0.402820 0.407198 0.416307 0.427801 0.444950 0.446697 0.461911 0.479431 0.483952 0.487046 0.511366 0.518784 0.531394 0.539338 0.549972 0.570526 0.581643 0.592941 0.600806 0.607471 0.610128 0.624646 0.628936 0.650428 0.656515 0.679602 0.681470 0.706043 0.708211 0.717989 0.730930 0.741257 0.775332 0.813756 0.839688 0.851880 0.886203 0.895992 0.906525 0.913569 0.935687 0.959245 0.966414 0.976343 1.008978 1.017088 1.035025 1.060782 1.062488 1.078295 1.104707 1.105547 1.122486 1.143073 1.151293 1.188351 1.194946 1.200429 1.226214 1.289489 1.308588 1.353703 1.415353 1.455934 1.469394 1.487958 1.558712 22.308396 22.336285 22.477838 22.519841 22.539693 22.548405 22.570226 22.604425 22.607840 22.652066 22.653907 22.717242 22.764758 31.441551 31.485864 31.490119 31.541735 31.567636 22.045391 22.045446 22.048885 22.046211 22.045851 15.956326 15.953333 15.956447 15.957766 15.954134 15.956920 15.955093 15.951637 15.956583 15.953984 15.955839 15.955986 15.956040 1.886919 1.841078 1.909438 1.973743 1.581920 1.906041 1.805471 1.705442 1.606229 1.646120 1.685132 1.704695 1.685666 1.434631 1.479934 1.588706 1.364817 1.477149 1.375637 1.632134 1.136145 1.518057 1.188265 1.322919 1.477682 1.452139 1.216992 1.179300 1.465291 1.324241 1.171546 1.283046 1.280994 1.003930 1.357758 1.456839 1.342512 1.962159 1.505995 1.150540 1.364287 1.833069 1.553222 1.874267 1.729787 1.806172 1.466652 1.413002 1.877988 1.897954 1.299158 1.582692 1.235456 1.809489 1.417642 2.088580 1.410304 1.137829 1.540553 1.378488 1.169916 1.409584 1.334153 1.537658 1.526515 1.468800 1.378663 1.346070 0.933590 1.661046 1.478390 1.340908 0.934022 1.537322 1.451119 1.167687 1.372872 1.118465 2.225933 2.125798 1.216786 1.479881 1.738222 1.527564 1.458290 1.275979 2.037928 1.321400 1.756287 1.356378 2.149022 2.008118 1.176488 1.977128 1.870923 1.871891 1.793296 1.264630 1.375144 2.149183 1.768523 2.047667 1.592031 2.085404 2.257275 2.053160 2.243297 2.002106 2.733605 2.165520 1.760273 3.138026 2.038830 1.980426 2.469979 2.049081 2.616409 2.003660 2.834996 2.090348 2.635313 2.095688 2.086143 2.946072 2.016563 2.630400 1.877622 2.211569 2.154196 2.162983 2.077411 2.387478 2.648724 2.722575 2.441545 2.372624 2.546650 2.517403 2.758801 2.935913 2.956394 2.980370 2.840370 2.891064 2.839385 2.983211 2.637851 2.867643 3.064743 2.700574 2.752236 2.530206 2.675061 2.613749 2.668980 2.613493 2.865280 2.556542 2.853218 2.888443 2.717387 2.723607 2.653171 3.319517 3.847436 3.456682 3.496561 4.042114 3.354233 4.064758 57.408433 57.410737 57.398199 57.410018 57.406695 57.392242 57.406806 57.399941 57.402225 57.386047 57.394635 57.391455 57.381300 80.092854 80.064309 80.054562 80.071757 80.069696 7.721875137358D+02 PT915.800S 2017-11-27T18:30:48.000+01:00 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 28 29 30 31 N 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 H H H H H -0.391102 -0.150121 -0.008001 -0.088835 -0.046207 0.009174 0.222138 0.130550 -0.459291 0.398154 -0.419688 -0.608515 -0.401621 -0.399689 -0.360563 -0.226353 -0.226433 -0.236928 0.240155 0.240969 0.328094 0.260876 0.245969 0.245955 0.260947 0.247947 0.248327 0.240113 0.233839 0.233865 0.236276 0.00000 -9.99532 -9.97333 -9.96016 -9.94389 -9.93585 -9.93362 -9.92922 -9.92254 -9.91936 -9.91925 -9.91905 -9.91892 -9.91883 -0.97082 -0.90897 -0.87008 -0.80586 -0.78744 -0.77391 -0.73014 -0.70470 -0.68676 -0.65456 -0.63253 -0.60625 -0.58182 -0.55873 -0.54421 -0.53986 -0.50628 -0.47938 -0.47097 -0.45655 -0.43412 -0.43197 -0.42877 -0.41374 -0.40081 -0.39838 -0.39215 -0.38503 -0.38449 -0.37220 -0.36685 -0.35478 -0.33471 -0.33404 -0.31390 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1.18835 1.19495 1.20043 1.22621 1.28949 1.30859 1.35370 1.41535 1.45593 1.46939 1.48796 1.55871 22.30840 22.33629 22.47784 22.51984 22.53969 22.54840 22.57023 22.60442 22.60784 22.65207 22.65391 22.71724 22.76476 31.44155 31.48586 31.49012 31.54174 31.56764 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.07600 -14.03682 -14.03315 -13.99937 -13.99325 -9.99532 -9.97333 -9.96016 -9.94389 -9.93585 -9.93362 -9.92922 -9.92254 -9.91936 -9.91925 -9.91905 -9.91892 -9.91883 -0.97082 -0.90897 -0.87008 -0.80586 -0.78744 -0.77391 -0.73014 -0.70470 -0.68676 -0.65456 -0.63253 -0.60625 -0.58182 -0.55873 -0.54421 -0.53986 -0.50628 -0.47938 -0.47097 -0.45655 -0.43412 -0.43197 -0.42877 -0.41374 -0.40081 -0.39838 -0.39215 -0.38503 -0.38449 -0.37220 -0.36685 -0.35478 -0.33471 -0.33404 -0.31390 -0.31359 -0.30318 -0.25375 -0.24671 -0.23936 -0.23911 -0.23537 -0.22751 -0.20486 -0.19475 -0.06920 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1.17442 0.81415 0.75625 0.51901 0.88048 0.78803 0.93342 0.07342 0.19407 0.09036 1.17442 0.81415 0.75627 0.51891 0.87993 0.78801 0.93398 0.06900 0.19402 0.09490 1.17443 0.81417 0.75637 0.53479 0.89758 0.79236 0.90951 0.16552 0.21999 -0.03220 0.51067 0.24562 0.51039 0.24482 0.49267 0.17850 0.51299 0.22767 0.50947 0.24583 0.50948 0.24583 0.50490 0.23231 0.51518 0.24412 0.51514 0.24359 0.51604 0.24052 0.51554 0.25415 0.51554 0.25415 0.51540 0.25198 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 N 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 H H H H H -0.388124 -0.166456 -0.015958 -0.087083 -0.054845 0.024456 0.217775 0.151013 -0.458692 0.379197 -0.417630 -0.611411 -0.388562 -0.386308 -0.365134 -0.223604 -0.223587 -0.232520 0.243707 0.244788 0.328822 0.259339 0.244699 0.244688 0.262791 0.240701 0.241262 0.243440 0.230312 0.230309 0.232616 0.00000 1.13066965e+00 5.53469051e-01 1.56617507e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8739 1.4068 0.0040 3.1997 -91.5273 -112.3247 -100.5767 3.9675 -0.0699 -0.0235 9.9489 -10.8485 0.8996 3.9675 -0.0699 -0.0235 -7.0114 -23.6072 0.0973 20.4044 43.6602 0.1528 23.8688 -1.3447 -0.1273 0.3698 -6747.4163 -1050.6927 -344.7858 130.3721 -1.1251 120.3046 -5.4958 2.4135 -4.7861 -1566.9146 -1238.8282 -241.5059 -1.1438 2.0307 13.1364 0 -775.9086595 7.8E-9 1.687E-4 7.3967793,-8.0655744,0.6687951,2.9497267,-0.0519544,-0.0175004 C01 [X(C13H13N5)] 1.1306697 0.5534691 0.0015662 @ 0.000022726 0.000136099 0.000043251 -0.000347955 -0.000748509 -0.000002697 0.000324143 0.000222527 -0.000014860 -0.000056555 0.000154502 0.000004190 -0.000054229 -0.000305150 0.000001570 0.000379459 0.000161885 -0.000005755 -0.000195757 -0.000344543 0.000000802 -0.000641143 0.000225301 0.000009394 0.000046798 0.000189249 0.000000406 0.000329380 0.000184389 -0.000011125 0.000176444 0.000010667 0.000010009 0.000191631 0.000049705 0.000000037 -0.000127824 -0.000131296 -0.000049003 -0.000140498 -0.000089530 0.000057145 0.000333928 0.000551260 -0.000007786 0.000061004 0.000050975 0.000060459 0.000045123 0.000047862 -0.000052457 0.000041550 0.000005737 -0.000008766 -0.000098606 -0.000114169 -0.000034590 -0.000103636 -0.000134063 0.000014138 0.000003766 -0.000135876 -0.000022809 0.000010329 -0.000054030 -0.000001325 -0.000036266 0.000014532 0.000048510 -0.000034324 0.000017145 -0.000046887 -0.000071881 -0.000010953 0.000000708 0.000042344 0.000045818 0.000084573 0.000044167 0.000045544 -0.000081004 -0.000079084 0.000002174 0.000007856 -0.000007375 -0.000009104 0.000051669 -0.000006012 -0.000005880 -0.000053862 -0.000051646 -0.000032267 -0.000001793 226.17259999999987 AuxInfo=1/0/N:12,18,16,17,13,14,9,11,15,10,6,7,8,1,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:31NNN2N2N2C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;;s1s4s6;s2s5s6;s1;s9;s3s6;s2;s10;s10;s4s5;s13;s14;s16s17;s9;s9;s1;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000219778 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H13N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 226.17259999999987 0 1 AuxInfo=1/0/N:12,18,16,17,13,14,9,11,15,10,6,7,8,1,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:31NNN2N2N2C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;;s1s4s6;s2s5s6;s1;s9;s3s6;s2;s10;s10;s4s5;s13;s14;s16s17;s9;s9;s1;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9645.inp" -scrdir="/scratch/" chk=000219778-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 000219778 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 14 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 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000752 0.000169 0.061864 0.022952 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.218529e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1170.7423047634 206 484 206 63 63 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.17259999999987 AuxInfo=1/0/N:12,18,16,17,13,14,9,11,15,10,6,7,8,1,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:31NNN2N2N2C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;;s1s4s6;s2s5s6;s1;s9;s3s6;s2;s10;s10;s4s5;s13;s14;s16s17;s9;s9;s1;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.720555 0.000000 4.551568 1.399516 0.000000 2.351899 4.098605 4.648831 0.000000 4.238343 2.464597 3.627506 2.458134 0.000000 2.463698 2.256929 2.309034 2.430019 2.501198 0.000000 1.370956 3.585693 3.739666 1.374940 2.868903 1.437410 0.000000 3.712307 1.383542 2.302325 2.731613 1.370239 1.431620 2.425487 0.000000 1.481893 6.067520 6.013191 2.814377 5.151119 3.836899 2.504263 4.925632 0.000000 2.460501 7.167861 6.866160 4.308074 6.562406 4.913307 3.767824 6.165495 1.520161 0.000000 3.274172 2.199893 1.363977 3.847194 3.610985 1.433809 2.693735 2.274394 4.753803 5.521752 0.000000 6.141021 1.460884 2.488760 5.229916 3.097315 3.687013 4.939013 2.550705 7.441691 8.597865 3.593973 0.000000 3.321277 7.847291 7.458482 5.177196 7.360770 5.641984 4.598320 6.913834 2.552766 1.418502 6.120802 9.276815 0.000000 3.302083 7.813004 7.422999 5.158182 7.333158 5.611607 4.574247 6.882856 2.552790 1.418672 6.087242 9.241621 2.442807 0.000000 3.601256 3.600930 4.527627 1.372633 1.360210 2.734728 2.358931 2.265468 4.186843 5.678698 4.116531 4.430709 6.516792 6.494496 0.000000 4.556106 9.008050 8.475827 6.546942 8.698442 6.831444 5.885759 8.164625 3.854416 2.460693 7.129593 10.454755 1.413476 2.824150 7.893647 0.000000 4.541895 8.977893 8.444288 6.531737 8.674858 6.806092 5.866733 8.138137 3.854299 2.460650 7.100474 10.423236 2.824013 1.413369 7.875061 2.447051 0.000000 5.058110 9.523713 8.928297 7.129876 9.287168 7.345102 6.427639 8.713231 4.364898 2.844826 7.572227 10.983911 2.449520 2.449597 8.493188 1.414508 1.414612 0.000000 2.117039 6.296520 6.380023 2.771485 5.134695 4.160478 2.797521 5.087034 1.105814 2.179809 5.195011 7.606939 2.712892 3.425061 4.067592 4.104519 4.607072 4.879673 0.000000 2.115548 6.287581 6.375572 2.752143 5.118400 4.153055 2.787202 5.075470 1.105698 2.180369 5.192495 7.596593 3.418778 2.722221 4.048032 4.602873 4.111040 4.880628 1.770538 0.000000 1.020309 4.832288 4.362309 3.278099 4.850191 2.664200 2.071034 4.067665 2.157931 2.538241 3.004033 6.291362 3.228640 3.208079 4.424156 4.265781 4.249951 4.694450 2.875340 2.882022 0.000000 3.374985 3.227137 2.113070 4.537960 4.657444 2.293653 3.232419 3.346586 4.821852 5.293871 1.089140 4.549655 5.787878 5.754808 5.027494 6.629893 6.600694 7.001039 5.369135 5.370886 2.781769 0.000000 6.695324 2.114217 2.801392 5.906708 3.843905 4.266659 5.551631 3.258014 8.022903 9.123291 3.993867 1.102722 9.885787 9.625105 5.147012 11.011482 10.777392 11.424289 8.308094 8.105059 6.775102 4.848426 0.000000 6.694870 2.114322 2.802521 5.905737 3.842669 4.266406 5.551035 3.257329 8.022128 9.126029 3.994430 1.102740 9.665464 9.854413 5.145872 10.816410 10.985618 11.431530 8.112100 8.296616 6.774341 4.849318 1.796243 0.000000 6.345661 2.077189 3.372326 5.031942 2.647326 3.997809 5.038368 2.633813 7.516567 8.795529 4.266735 1.101150 9.518834 9.485015 4.001661 10.771965 10.741812 11.335012 7.586714 7.573413 6.662003 5.304319 1.802960 1.802901 0.000000 3.410040 7.653042 7.343632 4.995777 7.094801 5.527784 4.507741 6.708143 2.753278 2.178074 6.066908 9.037473 1.097067 3.436814 6.260670 2.179171 3.921059 3.443045 2.503748 3.736083 3.434335 5.828187 9.745362 9.339734 9.239071 0.000000 3.376900 7.590667 7.279745 4.960721 7.043900 5.472764 4.464133 6.651459 2.753294 2.178255 6.006889 8.973381 3.436804 1.097070 6.219388 3.921196 2.179136 3.443154 3.746861 2.520608 3.400171 5.770027 9.270125 9.684631 9.177223 4.342587 0.000000 4.441968 4.524842 5.558086 2.091096 2.090511 3.828618 3.325465 3.262403 4.749618 6.269587 5.208146 5.148959 7.106146 7.087381 1.094355 8.500502 8.484669 9.113767 4.488148 4.466173 5.344350 6.120648 5.857411 5.856090 4.527461 6.815867 6.781024 0.000000 5.372953 9.656246 9.091157 7.309820 9.403353 7.539967 6.651794 8.856062 4.729406 3.450881 7.777400 11.084672 2.177908 3.919835 8.624307 1.095701 3.441035 2.180276 4.805756 5.549865 5.056096 7.244514 11.690168 11.358264 11.420744 2.507278 5.016869 9.222213 0.000000 5.351686 9.606432 9.039096 7.285733 9.364727 7.499318 6.622023 8.812829 4.729318 3.450884 7.730154 11.032025 3.919708 2.177799 8.594196 3.440995 1.095710 2.180327 5.556536 4.815213 5.032541 7.197227 11.296117 11.643474 11.370373 5.016741 2.507236 9.196377 4.348098 0.000000 6.118711 10.498031 9.829949 8.221431 10.354960 8.353427 7.489613 9.740121 5.460699 3.940620 8.487618 11.958697 3.443048 3.443043 9.582565 2.181172 2.181199 1.095801 5.955375 5.956333 5.690621 7.839765 12.373304 12.381807 12.350445 4.348773 4.348781 10.209475 2.513162 2.513091 0.000000 C13H13N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.17259999999987 AuxInfo=1/0/N:12,18,16,17,13,14,9,11,15,10,6,7,8,1,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:31NNN2N2N2C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;;s1s4s6;s2s5s6;s1;s9;s3s6;s2;s10;s10;s4s5;s13;s14;s16s17;s9;s9;s1;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1487514 0.1718773 0.1583079 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= 46777 LenC2= 7775 LenP2D= 25419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.14D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -775.701030660112 -775.745374511597 -0.044343851485 -775.869907655695 -0.124533144098 -775.879523906457 -0.009616250761 -775.905912618638 -0.026388712181 -775.908327362174 -0.002414743537 -775.908613374966 -0.000286012792 -775.908643302716 -0.000029927750 -775.908648434930 -0.000005132214 -775.908657262052 -0.000008827122 -775.908657468621 -0.000000206569 -775.908657567617 -0.000000098997 -775.908657693821 -0.000000126203 -775.908657707454 -0.000000013634 -775.908657707948 -0.000000000494 -775.908657707991 -0.000000000043 -775.908657708013 -0.000000000022 -775.908657708 17 7.721875333969e+02 -4.146082008497e+03 1.427243512629e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747258. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.38D-15 1.04D-09 XBig12= 5.46D+02 1.63D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.38D-15 1.04D-09 XBig12= 2.59D+02 2.84D+00. 93 vectors produced by pass 2 Test12= 9.38D-15 1.04D-09 XBig12= 8.67D-01 1.06D-01. 93 vectors produced by pass 3 Test12= 9.38D-15 1.04D-09 XBig12= 4.21D-04 1.68D-03. 75 vectors produced by pass 4 Test12= 9.38D-15 1.04D-09 XBig12= 1.12D-07 3.82D-05. 17 vectors produced by pass 5 Test12= 9.38D-15 1.04D-09 XBig12= 6.89D-12 2.41D-07. 2 vectors produced by pass 6 Test12= 9.38D-15 1.04D-09 XBig12= 1.29D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 466 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.043 11.950 156.264 0.619 -0.237 118.966 450.337 26.838 325.795 1.733 -0.527 227.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1824.500S 2017-11-27T18:38:43.000+01:00 -14.07600 -14.03682 -14.03315 -13.99937 -13.99325 -9.99532 -9.97333 -9.96015 -9.94389 -9.93585 -9.93362 -9.92922 -9.92254 -9.91936 -9.91925 -9.91905 -9.91892 -9.91883 -0.97082 -0.90897 -0.87008 -0.80586 -0.78744 -0.77391 -0.73014 -0.70470 -0.68676 -0.65456 -0.63253 -0.60625 -0.58182 -0.55873 -0.54421 -0.53986 -0.50628 -0.47938 -0.47097 -0.45655 -0.43412 -0.43197 -0.42877 -0.41374 -0.40081 -0.39838 -0.39215 -0.38503 -0.38449 -0.37220 -0.36685 -0.35478 -0.33471 -0.33404 -0.31390 -0.31359 -0.30318 -0.25375 -0.24671 -0.23936 -0.23911 -0.23537 -0.22751 -0.20486 -0.19475 -0.06920 -0.05403 -0.05052 -0.03251 -0.00436 0.04862 0.07501 0.08401 0.08743 0.09487 0.10034 0.10242 0.11749 0.11994 0.12337 0.12849 0.13421 0.14302 0.14768 0.15447 0.16303 0.16547 0.16586 0.17285 0.17774 0.19847 0.20917 0.21126 0.21980 0.22433 0.23392 0.24190 0.24508 0.25405 0.26122 0.26248 0.27309 0.28235 0.28752 0.29153 0.29537 0.29679 0.30114 0.31577 0.32075 0.32234 0.33315 0.33438 0.34292 0.34636 0.34921 0.35823 0.36581 0.38053 0.38544 0.38718 0.39514 0.40067 0.40282 0.40720 0.41630 0.42780 0.44495 0.44670 0.46191 0.47943 0.48395 0.48705 0.51136 0.51878 0.53139 0.53934 0.54997 0.57053 0.58164 0.59294 0.60080 0.60747 0.61013 0.62464 0.62894 0.65042 0.65651 0.67960 0.68147 0.70604 0.70820 0.71799 0.73093 0.74125 0.77533 0.81376 0.83969 0.85188 0.88620 0.89599 0.90652 0.91357 0.93569 0.95925 0.96642 0.97634 1.00898 1.01708 1.03502 1.06078 1.06249 1.07830 1.10471 1.10555 1.12249 1.14308 1.15129 1.18835 1.19495 1.20043 1.22621 1.28949 1.30858 1.35371 1.41535 1.45594 1.46940 1.48796 1.55871 22.30840 22.33629 22.47784 22.51984 22.53969 22.54840 22.57023 22.60442 22.60784 22.65207 22.65391 22.71724 22.76476 31.44155 31.48586 31.49012 31.54174 31.56764 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 N 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 H H H H H -0.388123 -0.166461 -0.015951 -0.087102 -0.054875 0.024461 0.217770 0.151051 -0.458695 0.379211 -0.417639 -0.611420 -0.388565 -0.386322 -0.365113 -0.223604 -0.223582 -0.232525 0.243706 0.244787 0.328822 0.259342 0.244702 0.244690 0.262793 0.240699 0.241267 0.243437 0.230314 0.230306 0.232617 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 N N N N N C C C C C C C C C C C C C -0.059301 -0.166461 -0.015951 -0.087102 -0.054875 0.024461 0.217770 0.151051 0.029799 0.379211 -0.158297 0.140766 -0.147866 -0.145055 -0.121676 0.006710 0.006724 0.000092 0.00000 -1.12450636e+00 -5.65836966e-01 -6.64432246e-03 2.57042857e+02 1.19495365e+01 1.56264286e+02 6.18663605e-01 -2.36829261e-01 1.18966138e+02 -24.4362 -3.5792 -0.0005 -0.0005 0.0002 4.3178 12.6382 24.2084 47.8040 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.3047 23.9464 47.8036 65.1082 105.6124 134.5551 144.8218 174.5663 213.5909 246.9880 265.8037 298.6768 315.3944 340.7863 403.0313 458.8245 480.9679 516.7429 521.2158 546.2427 564.2638 617.5466 630.0405 636.0042 667.0435 703.7726 726.6835 737.9559 761.1665 785.2902 824.4285 832.5323 856.9775 880.2436 925.0969 934.4301 944.1192 953.0045 979.5596 982.1164 990.2980 998.6871 1026.8863 1087.1170 1091.6861 1128.6891 1129.3392 1173.7469 1179.2221 1187.7211 1202.0860 1213.3035 1219.4163 1249.5352 1304.5131 1319.0219 1324.8471 1332.3228 1354.8493 1383.2750 1385.4858 1414.9248 1432.7036 1438.8725 1447.0855 1469.3743 1479.7879 1484.0572 1488.6174 1493.5141 1539.6248 1592.9023 1593.9467 1615.5687 2997.2720 3004.6783 3044.8119 3096.9585 3120.9738 3122.0264 3125.8527 3135.4262 3148.1885 3160.4044 3164.7365 3212.0818 3572.7354 3.7615 4.4185 5.3623 3.6937 1.1077 5.3449 3.4976 4.6282 5.6765 3.3383 6.4414 5.2067 2.2546 4.1132 2.7575 1.1427 4.5406 6.1564 4.9258 4.0647 4.4572 6.3420 5.3963 6.9425 11.2169 2.0281 4.8542 5.1345 2.0629 3.1265 1.8068 4.2731 1.2436 5.0567 1.5708 1.4428 1.6098 3.3372 1.3883 3.5673 6.2419 1.3241 2.2076 1.5271 5.1922 1.3102 3.0736 1.0538 2.3594 1.1172 1.1080 2.1825 2.3194 5.7774 4.2732 1.7998 1.2751 2.9512 3.5965 8.4445 1.7194 1.8211 1.8066 2.1781 1.9890 1.0431 1.8491 1.7040 1.3709 1.7894 6.4198 6.9973 6.0896 6.1567 1.0592 1.0330 1.1038 1.1026 1.0858 1.0885 1.1016 1.0915 1.0961 1.0920 1.1016 1.0974 1.0782 0.0013 0.0015 0.0072 0.0092 0.0073 0.0570 0.0432 0.0831 0.1526 0.1200 0.2681 0.2737 0.1321 0.2814 0.2639 0.1417 0.6189 0.9686 0.7884 0.7146 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