Gaussian 09 GINC-KIMIK2064 CBGUSER 000220780 EM64L-G09RevD.01 5-Dec-2017 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 189.56139999999994 0 1 AuxInfo=1/0/N:13,11,10,7,9,8,12,1,4,3,6,5,2/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:21ClNN2NN2N2C3C3C3C3CC3CHHHHHHHH/rB:;s2;;;;;s2s5s7;s4s6s7;s3s7;s2;s1s5s6;s4;s10;s11;s11;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5023.inp" -scrdir="/scratch/" chk=000220780.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220780 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 2 2 2 2 2 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 (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 1 2 2 2 3 4 4 4 5 5 6 6 7 7 7 10 11 11 11 13 13 13 12 3 8 11 10 9 13 18 8 12 9 12 8 9 10 14 15 16 17 19 20 21 1.7227 1.374 1.3904 1.4686 1.3533 1.3696 1.4769 1.0116 1.3809 1.3546 1.381 1.3747 1.4435 1.4288 1.4338 1.0776 1.1062 1.1062 1.1085 1.108 1.108 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 2 9 9 13 8 9 8 8 9 2 2 5 4 4 6 3 3 7 2 2 2 15 15 16 1 1 5 4 4 4 19 19 20 2 2 2 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 8 11 11 10 13 18 18 12 12 9 10 10 5 7 7 6 7 7 7 14 14 15 16 17 16 17 17 5 6 6 19 20 21 20 21 21 110.9167 121.5156 127.5676 107.8122 121.7061 120.213 118.0809 112.6822 117.8087 116.4261 105.1045 138.4694 129.0825 106.1252 124.7923 118.9213 121.5041 119.5746 110.0413 122.3573 127.6014 110.6485 110.6485 109.7976 108.1294 108.7848 108.7771 116.3296 114.9542 128.7161 110.8403 110.8429 110.3524 106.3932 109.1556 109.1573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 3 3 11 11 3 3 3 8 8 8 2 2 13 13 18 18 9 9 9 18 18 18 12 12 8 8 12 12 9 9 9 9 10 10 8 8 10 10 8 8 9 9 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 3 3 8 8 8 8 11 11 11 11 11 11 10 10 9 9 9 9 13 13 13 13 13 13 8 8 12 12 9 9 12 12 8 8 8 8 9 9 9 9 10 10 10 10 10 10 5 7 5 7 15 16 17 15 16 17 7 14 6 7 6 7 19 20 21 19 20 21 2 7 1 6 4 7 1 5 2 5 2 5 4 6 4 6 3 14 3 14 -0.0121 -179.9902 -179.9964 0.0041 -0.02 179.9805 -59.6859 60.1397 -179.7779 120.34 -119.8345 0.248 0.0153 -179.9976 -0.0063 179.9901 -179.9822 0.0142 58.9332 -58.9753 179.977 -121.0904 121.0011 -0.0466 179.9995 -0.0011 179.9954 0.0007 -179.9992 0.0043 -179.9972 -0.0023 -179.9974 0.0031 0.005 -179.9945 179.999 -0.0046 -0.0045 179.9919 -0.0126 -179.9989 179.9906 0.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 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 21 21 21 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= 4851 NPrTT= 24606 LenC2= 4475 LenP2D= 15283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.55D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00675 0.00784 0.01234 0.01282 0.01655 0.01700 0.01725 0.01793 0.01855 0.01903 0.01931 0.02094 0.02108 0.02167 0.07270 0.07427 0.07435 0.07698 0.14374 0.15976 0.16000 0.16000 0.16000 0.16000 0.16009 0.16173 0.18225 0.21972 0.24462 0.24751 0.25000 0.25000 0.25000 0.25414 0.26202 0.31230 0.32793 0.32808 0.32853 0.32995 0.33004 0.33747 0.34946 0.35880 0.36546 0.37524 0.40024 0.41230 0.45093 0.45691 0.46429 0.48173 0.48994 0.50841 0.52053 0.52709 0.53624 RFO step: Lambda=-6.71393401D-06. 1 2 3 0.00137845 0.00000131 0.00000000 0.00000093 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.43992 2.64851 2.60990 2.76194 2.57771 2.58814 2.77810 1.92570 2.58890 2.54040 2.59511 2.56181 2.70435 2.71839 2.70810 2.05803 2.08325 2.08333 2.08068 2.08560 2.08562 2.08294 1.94615 2.11004 2.22700 1.84027 2.14285 2.05811 2.08222 1.94694 2.05594 2.01137 1.83134 2.44047 2.21526 1.86426 2.20366 2.05416 2.14529 2.08374 1.94275 2.06476 2.27568 1.92387 1.92417 1.87873 1.90495 1.91615 1.91590 2.01592 2.00254 2.26473 1.93504 1.93510 1.89783 1.87612 1.90978 1.90977 0.00043 -3.14088 3.14132 -0.00010 -0.00057 3.14119 -1.04896 1.05526 -3.13851 2.09297 -2.08601 0.00341 -0.00060 3.14144 -0.00011 -3.14158 -3.14153 0.00019 1.04077 -1.04175 3.14109 -2.10100 2.09966 -0.00068 -3.14133 0.00006 -3.14139 -0.00015 -3.14155 -0.00008 3.14141 0.00017 3.14143 0.00001 -0.00026 3.14150 3.14147 0.00000 0.00002 -3.14144 0.00055 -3.14156 -3.14118 -0.00011 0.00010 0.00010 -0.00060 0.00002 -0.00025 -0.00043 0.00004 -0.00016 0.00052 0.00014 -0.00008 0.00003 0.00076 -0.00028 -0.00022 0.00000 0.00008 0.00008 0.00001 0.00009 0.00009 -0.00009 -0.00033 0.00005 0.00028 0.00060 -0.00024 0.00028 -0.00004 -0.00030 -0.00008 0.00037 0.00004 -0.00041 0.00033 0.00007 -0.00040 0.00004 0.00005 -0.00008 -0.00039 0.00047 -0.00008 0.00003 0.00002 0.00016 -0.00004 -0.00009 -0.00009 -0.00042 -0.00008 0.00050 0.00001 0.00001 0.00008 -0.00005 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00025 -0.00007 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00012 0.00003 -0.00006 0.00014 0.00001 -0.00001 0.00002 0.00006 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00011 0.00009 0.00001 0.00017 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00009 0.00003 0.00005 -0.00006 0.00006 0.00000 -0.00014 0.00015 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00006 0.00001 0.00001 -0.00007 0.00001 0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00160 0.00038 -0.00129 -0.00016 -0.00057 -0.00091 0.00012 -0.00039 0.00154 0.00016 -0.00006 -0.00053 0.00170 -0.00060 -0.00045 -0.00019 0.00027 0.00026 0.00009 0.00033 0.00032 -0.00028 -0.00049 -0.00043 0.00092 0.00106 -0.00115 0.00155 -0.00039 -0.00094 -0.00069 0.00146 0.00012 -0.00158 0.00155 -0.00001 -0.00154 0.00029 0.00009 -0.00038 -0.00068 0.00156 -0.00088 0.00011 0.00006 0.00081 -0.00016 -0.00043 -0.00039 -0.00177 -0.00033 0.00210 -0.00003 -0.00003 0.00077 -0.00047 -0.00013 -0.00014 -0.00120 -0.00085 0.00059 0.00039 0.00021 0.00001 -0.00042 -0.00051 -0.00046 -0.00001 -0.00010 -0.00004 0.00156 0.00056 0.00014 -0.00014 0.00013 -0.00015 -0.00031 0.00032 0.00001 -0.00031 0.00032 0.00001 -0.00042 -0.00017 -0.00057 0.00041 -0.00011 0.00016 0.00055 -0.00042 0.00019 -0.00001 0.00055 0.00035 0.00030 0.00002 -0.00023 -0.00052 -0.00135 -0.00019 -0.00084 0.00031 0.00135 0.00031 -0.00128 -0.00016 -0.00056 -0.00090 0.00010 -0.00037 0.00142 0.00020 -0.00012 -0.00039 0.00171 -0.00061 -0.00043 -0.00013 0.00026 0.00025 0.00005 0.00031 0.00031 -0.00027 -0.00060 -0.00034 0.00093 0.00123 -0.00113 0.00153 -0.00040 -0.00093 -0.00068 0.00144 0.00017 -0.00161 0.00146 0.00003 -0.00149 0.00023 0.00015 -0.00038 -0.00083 0.00171 -0.00089 0.00012 0.00007 0.00080 -0.00016 -0.00043 -0.00039 -0.00172 -0.00031 0.00204 -0.00002 -0.00002 0.00070 -0.00046 -0.00011 -0.00011 -0.00122 -0.00087 0.00060 0.00039 0.00022 0.00001 -0.00043 -0.00050 -0.00045 -0.00001 -0.00008 -0.00003 0.00158 0.00057 0.00014 -0.00014 0.00014 -0.00015 -0.00030 0.00031 0.00001 -0.00030 0.00031 0.00001 -0.00042 -0.00017 -0.00058 0.00041 -0.00011 0.00016 0.00056 -0.00042 0.00020 -0.00001 0.00056 0.00035 0.00031 0.00002 -0.00024 -0.00052 -0.00136 -0.00019 -0.00086 0.00032 3.44127 2.64882 2.60862 2.76178 2.57715 2.58725 2.77820 1.92532 2.59031 2.54060 2.59499 2.56142 2.70606 2.71778 2.70768 2.05790 2.08351 2.08358 2.08073 2.08591 2.08593 2.08266 1.94555 2.10970 2.22793 1.84150 2.14172 2.05964 2.08182 1.94600 2.05526 2.01281 1.83151 2.43886 2.21672 1.86429 2.20217 2.05439 2.14544 2.08336 1.94192 2.06647 2.27479 1.92399 1.92424 1.87953 1.90479 1.91572 1.91550 2.01420 2.00223 2.26676 1.93502 1.93508 1.89853 1.87566 1.90967 1.90966 -0.00079 3.14144 -3.14126 0.00029 -0.00036 3.14120 -1.04938 1.05475 -3.13897 2.09296 -2.08609 0.00338 0.00098 -3.14118 0.00003 3.14146 -3.14139 0.00005 1.04048 -1.04145 3.14110 -2.10130 2.09997 -0.00068 3.14143 -0.00012 3.14122 0.00026 3.14153 0.00008 -3.14122 -0.00025 -3.14156 0.00000 0.00030 -3.14133 -3.14141 0.00002 -0.00022 3.14122 -0.00082 3.14143 3.14115 0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000760 0.000196 0.005993 0.001378 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.014356e-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 1 2 2 2 3 4 4 4 5 5 6 6 7 7 7 10 11 11 11 13 13 13 12 3 8 11 10 9 13 18 8 12 9 12 8 9 10 14 15 16 17 19 20 21 1.8203 1.4015 1.3811 1.4616 1.3641 1.3696 1.4701 1.019 1.37 1.3443 1.3733 1.3556 1.4311 1.4385 1.4331 1.0891 1.1024 1.1024 1.101 1.1037 1.1037 1.1022 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = -0.0002|-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 = -0.0001 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 3 3 8 2 9 9 13 8 9 8 8 9 2 2 5 4 4 6 3 3 7 2 2 2 15 15 16 1 1 5 4 4 4 19 19 20 2 2 2 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 8 11 11 10 13 18 18 12 12 9 10 10 5 7 7 6 7 7 7 14 14 15 16 17 16 17 17 5 6 6 19 20 21 20 21 21 111.5059 120.8965 127.5976 105.44 122.7764 117.9211 119.3024 111.5513 117.7966 115.2431 104.9283 139.8286 126.925 106.8145 126.2605 117.6946 122.9161 119.3893 111.3113 118.3019 130.3868 110.2297 110.247 107.643 109.1454 109.7875 109.7728 115.5038 114.737 129.7592 110.8698 110.8732 108.7374 107.4937 109.4222 109.4216 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 8 11 3 3 11 11 3 3 3 8 8 8 2 2 13 13 18 18 9 9 9 18 18 18 12 12 8 8 12 12 9 9 9 9 10 10 8 8 10 10 8 8 9 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 3 3 8 8 8 8 11 11 11 11 11 11 10 10 9 9 9 9 13 13 13 13 13 13 8 8 12 12 9 9 12 12 8 8 8 8 9 9 9 9 10 10 10 10 10 5 7 5 7 15 16 17 15 16 17 7 14 6 7 6 7 19 20 21 19 20 21 2 7 1 6 4 7 1 5 2 5 2 5 4 6 4 6 3 14 3 0.0246 180.0408 -180.0154 -0.0056 -0.0329 179.9769 -60.1009 60.4617 -179.8236 119.9181 -119.5193 0.1954 -0.0344 -180.0088 -0.0064 180.0008 -179.9962 0.0111 59.632 -59.6882 179.9712 -120.3784 120.3014 -0.0392 180.0149 0.0032 180.0118 -0.0088 180.0024 -0.0046 -180.0106 0.0099 -180.0093 0.0005 -0.0149 -180.0051 -180.0072 0.0002 0.0012 180.0086 0.0313 180.0017 180.0235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 189.56139999999994 AuxInfo=1/0/N:13,11,10,7,9,8,12,1,4,3,6,5,2/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:21ClNN2NN2N2C3C3C3C3CC3CHHHHHHHH/rB:;s2;;;;;s2s5s7;s4s6s7;s3s7;s2;s1s5s6;s4;s10;s11;s11;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.117451 0.000000 6.142793 1.373995 0.000000 4.983058 4.706866 4.491310 0.000000 2.621624 2.502123 3.621876 4.239923 0.000000 2.618416 4.123740 4.626371 2.369057 2.460576 0.000000 4.449565 2.265327 2.284143 2.441766 2.503070 2.428231 0.000000 3.869165 1.390353 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1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74383 1.22402 0.97461 1.00950 1.09790 0.89561 1.80085 1.78615 1.80155 0.22678 0.22793 0.22753 0.90717 0.71971 0.90676 0.86912 0.58416 0.94650 1.15924 0.83098 0.83337 0.71049 0.98591 0.92539 1.14557 0.12733 0.04299 0.39581 1.15999 0.83012 0.90709 0.79786 1.11254 0.83554 0.89263 0.19077 -0.01156 0.29001 1.15908 0.83124 0.81884 0.71428 0.95572 0.97585 1.19186 0.10263 0.14764 0.47203 1.15971 0.83038 0.88048 0.73896 0.97785 1.04689 0.91321 -0.01623 0.14653 0.30012 1.15968 0.83040 0.87772 0.73826 1.13148 0.89549 0.91759 0.26982 -0.11734 0.32167 1.17419 0.81402 0.74521 0.43175 0.90713 0.89876 0.86275 -0.06470 -0.05141 0.26418 1.17432 0.81410 0.76792 0.26416 0.84226 0.90259 0.83169 -0.02191 0.06086 0.20573 1.17440 0.81405 0.77572 0.25814 0.91001 0.86176 0.77859 0.06288 -0.04875 0.18058 1.17430 0.81416 0.75824 0.53057 0.84085 0.95956 0.82321 0.12255 0.14973 0.24215 1.17423 0.81439 0.73555 0.70254 0.81541 0.91075 0.96775 0.11089 0.16917 0.20781 1.17436 0.81430 0.77434 0.48921 0.88258 0.84912 0.82628 0.26516 0.04743 0.23277 1.17426 0.81443 0.73510 0.68978 0.75284 0.96030 0.96861 0.08095 0.19490 0.23598 0.51780 0.22202 0.50761 0.24425 0.50765 0.24426 0.50187 0.23589 0.49823 0.18323 0.50662 0.23676 0.50663 0.23679 0.51303 0.27626 -0.5922 -4.0652 0.0001 4.1081 -72.9069 -81.3530 -83.5992 15.5857 -0.0004 -0.0038 6.3795 -2.0666 -4.3129 15.5857 -0.0004 -0.0038 38.7737 -99.9552 -0.0993 -12.2422 -17.1148 -0.0187 13.7702 -15.1133 -0.0199 0.0017 -1939.7963 -1496.5262 -97.4654 239.2068 0.1889 118.7769 -0.0726 0.0753 -0.0867 -618.2440 -370.0884 -290.9142 -0.0713 0.0574 19.1215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.56139999999994 AuxInfo=1/0/N:13,11,10,7,9,8,12,1,4,3,6,5,2/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:21ClNN2NN2N2C3C3C3C3CC3CHHHHHHHH/rB:;s2;;;;;s2s5s7;s4s6s7;s3s7;s2;s1s5s6;s4;s10;s11;s11;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.146425 0.000000 6.227944 1.401530 0.000000 5.024652 4.724884 4.561370 0.000000 2.688515 2.461242 3.625348 4.229203 0.000000 2.686381 4.090252 4.644704 2.347316 2.444608 0.000000 4.531658 2.258076 2.309814 2.467043 2.498803 2.427774 0.000000 3.928587 1.381101 2.300205 3.711469 1.369984 2.724490 1.431080 0.000000 3.978862 3.585333 3.742099 1.369586 2.861586 1.373273 1.438513 2.423458 0.000000 5.908038 2.200661 1.364067 3.285525 3.607197 3.845308 1.433067 2.271189 2.696931 0.000000 5.664829 1.461555 2.490804 6.144915 3.096495 5.220698 3.689057 2.550818 4.938720 3.595251 0.000000 1.820330 3.577482 4.504036 3.577339 1.344323 1.355649 2.711937 2.244349 2.336662 4.092000 4.412038 0.000000 5.183383 6.057946 6.010196 1.470107 5.129483 2.803759 3.828451 4.912317 2.493387 4.753069 7.430978 4.159372 0.000000 6.823954 3.227031 2.110779 3.393653 4.654311 4.540752 2.293954 3.343836 3.239408 1.089061 4.549547 5.005205 4.830498 0.000000 6.363139 2.113228 2.800381 6.698905 3.843422 5.897469 4.267006 3.256960 5.550567 3.992841 1.102411 5.128650 8.012190 4.845512 0.000000 6.358677 2.113473 2.803094 6.697726 3.839938 5.894662 4.266197 3.255089 5.548914 3.993911 1.102449 5.125155 8.010469 4.847250 1.796634 0.000000 4.955924 2.079404 3.375791 6.348979 2.650936 5.024273 4.002696 2.638279 5.039676 4.269930 1.101046 3.990321 7.505067 5.306433 1.802620 1.802488 0.000000 5.949233 4.818910 4.354178 1.019036 4.826235 3.264075 2.646345 4.048389 2.054568 2.996458 6.278440 4.386313 2.160102 2.785441 6.761429 6.761085 6.649032 0.000000 4.884669 6.323855 6.410170 2.129617 5.152776 2.799834 4.188185 5.112790 2.823714 5.224884 7.633826 4.082150 1.103652 5.402074 8.333861 8.137662 7.614036 2.891220 0.000000 4.885838 6.324215 6.410224 2.129668 5.153552 2.800698 4.188495 5.113330 2.824128 5.225004 7.634371 4.083022 1.103662 5.401994 8.140595 8.332684 7.613999 2.890898 1.780004 0.000000 6.282982 6.826218 6.587831 2.101717 6.140297 3.880893 4.568160 5.785953 3.376689 5.258844 8.245300 5.234612 1.102243 5.111627 8.785868 8.784468 8.414370 2.328096 1.800561 1.800563 0.000000 0.8483746 0.6070532 0.3554581 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= 149 149 149 149 149 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 24606 LenC2= 4470 LenP2D= 15266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.53D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1004.37207613809 -1004.37557247637 -0.003496338284 -1004.53634227574 -0.160769799367 -1004.54239040184 -0.006048126099 -1004.55545328028 -0.013062878443 -1004.55747729766 -0.002024017378 -1004.55758363706 -0.000106339401 -1004.55760465889 -0.000021021832 -1004.55760682622 -0.000002167330 -1004.55761209201 -0.000005265786 -1004.55761214091 -0.000000048895 -1004.55761213249 0.000000008412 -1004.55761232463 -0.000000192139 -1004.55761233953 -0.000000014898 -1004.55761234084 -0.000000001310 -1004.55761234092 -0.000000000076 -1004.55761234092 -0.000000000004 -1004.55761234093 -0.000000000007 -1004.55761234 18 1.000911051959e+03 -4.074893377262e+03 1.212762329478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.32997070e-01 -1.59937134e+00 2.09947218e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.015439400 0.036239130 0.000004140 -0.008713128 0.020514157 0.000025095 0.017008021 -0.020678564 0.000021577 -0.015237495 0.008584109 0.000001794 0.005472643 -0.007096003 -0.000003003 0.004421000 -0.004202645 -0.000010079 0.010765917 0.006723692 0.000011724 -0.014243761 0.000529414 -0.000003486 0.000137706 0.005900091 0.000013696 -0.009408513 0.015389054 -0.000032267 0.003667962 0.001388103 -0.000006824 0.015369872 -0.043709600 0.000003495 0.000049571 0.006984188 -0.000007605 0.004583551 -0.008743581 -0.000000215 -0.002446783 -0.000799863 -0.000936416 -0.002403853 -0.000789720 0.000932535 -0.003108707 -0.006039358 -0.000019610 0.005375677 -0.004106247 -0.000001651 0.001284426 -0.001762113 0.001214007 0.001278284 -0.001755824 -0.001206620 0.001587010 -0.002568420 -0.000000287 0.043709600 0.010039351 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1004.56375608777 -1004.56379706029 -0.000040972517 -1004.56378302328 0.000014037003 -1004.56380345240 -0.000020429122 -1004.56380420863 -0.000000756222 -1004.56380422829 -0.000000019660 -1004.56380425407 -0.000000025787 -1004.56380425497 -0.000000000897 -1004.56380425505 -0.000000000077 -1004.56380425508 -0.000000000032 -1004.56380425510 -0.000000000023 -1004.56380426 11 1.000859128675e+03 -4.069358188125e+03 1.210013092709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.695027 -14.086756 -14.051949 -14.042969 -14.016895 -14.011370 -10.020136 -10.012674 -9.988694 -9.946654 -9.942037 -9.940814 -9.934442 -9.174098 -7.000040 -6.986574 -6.985186 -0.982078 -0.933069 -0.889424 -0.824562 -0.786130 -0.774173 -0.724607 -0.676066 -0.647795 -0.609311 -0.591299 -0.549298 -0.519186 -0.490803 -0.475849 -0.444031 -0.443998 -0.417220 -0.409880 -0.406752 -0.392748 -0.389092 -0.370910 -0.361834 -0.353456 -0.326569 -0.280684 -0.272739 -0.264077 -0.251082 -0.244287 -0.238619 -0.220119 -0.206419 -0.078941 -0.044692 -0.014966 -0.007450 0.028454 0.077215 0.084231 0.089158 0.096773 0.100871 0.112547 0.123963 0.148099 0.154548 0.165734 0.166168 0.170086 0.190352 0.199093 0.213554 0.218035 0.224656 0.228442 0.235314 0.260083 0.262587 0.275413 0.284311 0.287340 0.296107 0.305487 0.313203 0.329545 0.336978 0.349265 0.370946 0.386862 0.388271 0.398610 0.424071 0.445834 0.470158 0.482124 0.482836 0.511562 0.520363 0.522933 0.548184 0.558232 0.561866 0.593058 0.593811 0.628599 0.651936 0.654057 0.682723 0.702455 0.703788 0.708744 0.726300 0.745231 0.757446 0.795610 0.833246 0.851896 0.887281 0.907236 0.942278 0.971565 0.990878 1.016281 1.047892 1.054583 1.058107 1.070370 1.096022 1.127492 1.135231 1.175344 1.189183 1.218609 1.354054 1.360976 1.448113 1.453405 1.524910 5.884328 5.909682 5.915257 8.827612 22.309634 22.434063 22.529915 22.540247 22.560122 22.588788 22.704366 31.436387 31.468463 31.482267 31.525899 31.547284 217.731038 137.016809 22.045322 22.046016 22.048881 22.045673 22.045317 15.957731 15.956520 15.953268 15.954174 15.958271 15.956873 15.951691 21.397984 20.478524 20.496911 20.498396 1.880019 1.869913 1.946036 2.102040 1.893414 2.452745 2.308047 1.626866 1.657058 1.860271 1.721934 1.818765 1.390887 1.751137 1.704840 1.129463 1.579199 1.099975 1.417233 1.643255 2.056280 1.122388 1.140237 1.279085 1.254372 1.334848 1.811437 2.067288 2.332343 2.015504 2.010451 1.559018 2.005806 1.779048 1.919787 1.962048 1.927405 2.994143 1.317205 1.711329 1.575454 2.151793 1.490401 1.288427 1.321050 1.515463 1.454910 1.567324 0.895602 1.743034 1.000029 1.875028 1.364376 1.415444 1.433066 1.343179 1.943061 1.570327 2.095280 1.253988 1.733085 1.633885 2.259263 1.346644 2.014688 2.334727 1.591721 1.551367 2.087292 1.441728 1.411589 3.125140 2.319334 2.808901 2.497759 2.394958 2.690938 1.590827 2.410293 2.326950 2.055819 2.148260 3.274497 2.594034 2.076971 2.666578 2.239508 2.545713 2.142897 2.779689 2.706195 2.377638 2.831367 2.262881 2.682035 2.760022 2.569910 2.905364 2.659896 2.976410 2.808530 2.852559 2.764510 2.645442 2.734273 2.502752 2.748234 2.530158 2.593318 3.176356 2.785923 2.832666 2.792589 2.876980 3.077396 3.965545 3.908175 3.941751 4.006007 4.167433 16.518794 16.516277 16.583247 34.865283 57.410071 57.400689 57.393138 57.392263 57.406538 57.400022 57.390720 80.091928 80.068586 80.050519 80.071563 80.069784 561.935157 1.000859128675D+03 PT483S Tue Dec 5 11:16:29 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl N N N N N C C C C C C C H H H H H H H H 0.050308 -0.157065 -0.005003 -0.369162 0.022101 -0.024783 0.018122 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74385 1.22400 0.97485 1.00988 1.09600 0.90614 1.80055 1.78503 1.80169 0.22726 0.22861 0.22787 0.89796 0.69795 0.90440 0.89602 0.62197 0.96815 1.15925 0.83096 0.83336 0.71572 0.98673 0.92290 1.14247 0.12093 0.06292 0.39827 1.16011 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0.27922 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl N N N N N C C C C C C C H H H H H H H H -0.012202 -0.173509 -0.011221 -0.366482 0.037155 0.002297 0.027684 0.179771 0.226421 -0.411312 -0.610482 -0.351142 -0.601930 0.260279 0.247741 0.247705 0.264457 0.319991 0.258100 0.258053 0.208627 0.00000 -2.61598329e-01 -1.78670694e+00 -4.21891015e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6649 -4.5414 -0.0011 4.5898 -73.2601 -82.7479 -83.5802 16.2291 -0.0012 -0.0024 6.6026 -2.8851 -3.7175 16.2291 -0.0012 -0.0024 31.5764 -105.6931 -0.1026 -9.4917 -18.8728 -0.0306 13.1910 -15.3250 -0.0350 0.0037 -1951.2637 -1533.9593 -97.3159 246.4183 0.1724 131.0123 -0.0723 0.1027 -0.0919 -626.7035 -369.3864 -295.9857 -0.0672 0.0589 22.6155 0 -1004.5638043 4.974E-9 3.234E-4 4.9088684,-2.1450284,-2.76384,12.065959,-0.000928,-0.0017547 C01 [X(C7H8Cl1N5)] -0.2615983 -1.7867069 -0.0004219 @ 0.000050794 0.000135721 0.000008522 -0.000208829 0.000450395 0.000026652 -0.000784982 0.000324340 -0.000077904 0.000679340 0.000048633 0.000004165 -0.000167433 0.000907740 0.000009080 -0.000168364 0.000072441 0.000017272 -0.000534219 -0.000072207 -0.000037434 0.001528520 -0.000285836 0.000017892 -0.000257749 -0.000486100 -0.000017585 0.000328188 -0.000503975 0.000068190 -0.000206147 -0.000114617 0.000004629 0.000009492 -0.000755011 -0.000034078 0.000053654 -0.000208662 0.000000324 -0.000264589 0.000041369 0.000006440 0.000064703 0.000029194 0.000059875 0.000063244 0.000021619 -0.000056822 0.000114462 0.000044136 0.000000862 -0.000213474 0.000094940 -0.000000074 -0.000042181 0.000076855 -0.000053969 -0.000042423 0.000076432 0.000053671 -0.000002009 0.000102593 0.000000294 189.56139999999994 AuxInfo=1/0/N:13,11,10,7,9,8,12,1,4,3,6,5,2/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:21ClNN2NN2N2C3C3C3C3CC3CHHHHHHHH/rB:;s2;;;;;s2s5s7;s4s6s7;s3s7;s2;s1s5s6;s4;s10;s11;s11;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000220780 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H8ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 189.56139999999994 0 1 AuxInfo=1/0/N:13,11,10,7,9,8,12,1,4,3,6,5,2/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:21ClNN2NN2N2C3C3C3C3CC3CHHHHHHHH/rB:;s2;;;;;s2s5s7;s4s6s7;s3s7;s2;s1s5s6;s4;s10;s11;s11;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5409.inp" -scrdir="/scratch/" chk=000220780-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220780 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 2 2 2 2 2 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 (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| 0.001530 0.000329 0.011939 0.003328 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.826086e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 853.9221146348 154 356 154 51 51 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 21 21 21 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 0 189.56139999999994 AuxInfo=1/0/N:13,11,10,7,9,8,12,1,4,3,6,5,2/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:21ClNN2NN2N2C3C3C3C3CC3CHHHHHHHH/rB:;s2;;;;;s2s5s7;s4s6s7;s3s7;s2;s1s5s6;s4;s10;s11;s11;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.146425 0.000000 6.227945 1.401531 0.000000 5.024653 4.724885 4.561370 0.000000 2.688515 2.461242 3.625348 4.229203 0.000000 2.686381 4.090252 4.644705 2.347317 2.444607 0.000000 4.531658 2.258077 2.309815 2.467043 2.498803 2.427774 0.000000 3.928587 1.381101 2.300205 3.711470 1.369984 2.724490 1.431080 0.000000 3.978862 3.585333 3.742100 1.369586 2.861586 1.373273 1.438513 2.423458 0.000000 5.908038 2.200661 1.364067 3.285526 3.607197 3.845308 1.433067 2.271190 2.696932 0.000000 5.664829 1.461555 2.490804 6.144915 3.096495 5.220698 3.689057 2.550817 4.938720 3.595251 0.000000 1.820330 3.577482 4.504036 3.577339 1.344323 1.355649 2.711937 2.244349 2.336662 4.092000 4.412038 0.000000 5.183383 6.057946 6.010196 1.470108 5.129483 2.803759 3.828451 4.912318 2.493387 4.753069 7.430979 4.159372 0.000000 6.823955 3.227031 2.110779 3.393653 4.654311 4.540753 2.293955 3.343836 3.239409 1.089061 4.549548 5.005205 4.830498 0.000000 6.363139 2.113228 2.800381 6.698905 3.843422 5.897469 4.267007 3.256960 5.550567 3.992841 1.102411 5.128650 8.012190 4.845512 0.000000 6.358677 2.113473 2.803094 6.697726 3.839938 5.894662 4.266197 3.255089 5.548914 3.993912 1.102449 5.125155 8.010469 4.847250 1.796635 0.000000 4.955925 2.079403 3.375791 6.348980 2.650936 5.024273 4.002696 2.638278 5.039677 4.269931 1.101045 3.990321 7.505067 5.306433 1.802620 1.802488 0.000000 5.949234 4.818911 4.354179 1.019036 4.826235 3.264076 2.646346 4.048389 2.054568 2.996458 6.278440 4.386313 2.160102 2.785442 6.761429 6.761085 6.649032 0.000000 4.884669 6.323855 6.410171 2.129618 5.152777 2.799834 4.188185 5.112791 2.823715 5.224884 7.633826 4.082150 1.103652 5.402075 8.333861 8.137663 7.614037 2.891220 0.000000 4.885838 6.324216 6.410224 2.129668 5.153552 2.800698 4.188495 5.113330 2.824128 5.225004 7.634371 4.083022 1.103661 5.401994 8.140596 8.332684 7.614000 2.890898 1.780004 0.000000 6.282982 6.826218 6.587832 2.101717 6.140297 3.880893 4.568160 5.785954 3.376689 5.258844 8.245300 5.234612 1.102243 5.111627 8.785868 8.784469 8.414371 2.328096 1.800560 1.800562 0.000000 C7H8ClN5 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 0 189.56139999999994 AuxInfo=1/0/N:13,11,10,7,9,8,12,1,4,3,6,5,2/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:21ClNN2NN2N2C3C3C3C3CC3CHHHHHHHH/rB:;s2;;;;;s2s5s7;s4s6s7;s3s7;s2;s1s5s6;s4;s10;s11;s11;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.8483745 0.6070532 0.3554581 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= 4851 NPrTT= 24606 LenC2= 4470 LenP2D= 15266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.53D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1004.38479381749 -1004.38547796380 -0.000684146308 -1004.54162607666 -0.156148112866 -1004.54711376061 -0.005487683952 -1004.56158269150 -0.014468930889 -1004.56363037712 -0.002047685623 -1004.56374072395 -0.000110346827 -1004.56376140194 -0.000020677989 -1004.56376413768 -0.000002735743 -1004.56380849124 -0.000044353559 -1004.56380836199 0.000000129248 -1004.56380860149 -0.000000239491 -1004.56380877122 -0.000000169735 -1004.56380879086 -0.000000019641 -1004.56380879139 -0.000000000530 -1004.56380879145 -0.000000000058 -1004.56380879146 -0.000000000015 -1004.56380879 17 1.000858997754e+03 -4.069357697503e+03 1.210012776323e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 402653184 MDV= 331333265 LenX= 331333265 LenY= 331309108 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096375. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.96D-15 1.52D-09 XBig12= 4.15D+02 1.50D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.96D-15 1.52D-09 XBig12= 2.04D+02 2.34D+00. 63 vectors produced by pass 2 Test12= 7.96D-15 1.52D-09 XBig12= 7.93D-01 1.16D-01. 63 vectors produced by pass 3 Test12= 7.96D-15 1.52D-09 XBig12= 8.44D-04 4.18D-03. 51 vectors produced by pass 4 Test12= 7.96D-15 1.52D-09 XBig12= 1.99D-07 6.03D-05. 11 vectors produced by pass 5 Test12= 7.96D-15 1.52D-09 XBig12= 2.88D-11 5.61D-07. 2 vectors produced by pass 6 Test12= 7.96D-15 1.52D-09 XBig12= 4.61D-15 7.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 316 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.237 0.297 147.864 -0.020 0.000 56.141 333.476 -0.415 297.560 -0.030 -0.008 85.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT737.900S Tue Dec 5 11:19:38 2017 -100.69502 -14.08676 -14.05195 -14.04297 -14.01691 -14.01138 -10.02014 -10.01268 -9.98870 -9.94666 -9.94204 -9.94082 -9.93445 -9.17409 -7.00004 -6.98657 -6.98518 -0.98208 -0.93308 -0.88943 -0.82457 -0.78613 -0.77417 -0.72461 -0.67607 -0.64780 -0.60931 -0.59130 -0.54930 -0.51919 -0.49081 -0.47585 -0.44404 -0.44400 -0.41722 -0.40988 -0.40676 -0.39275 -0.38910 -0.37091 -0.36184 -0.35346 -0.32657 -0.28068 -0.27275 -0.26407 -0.25109 -0.24429 -0.23862 -0.22013 -0.20642 -0.07895 -0.04469 -0.01497 -0.00745 0.02846 0.07720 0.08422 0.08917 0.09676 0.10086 0.11254 0.12396 0.14810 0.15453 0.16569 0.16616 0.17008 0.19033 0.19906 0.21356 0.21801 0.22462 0.22843 0.23530 0.26007 0.26260 0.27543 0.28433 0.28732 0.29611 0.30546 0.31320 0.32955 0.33694 0.34927 0.37094 0.38687 0.38827 0.39858 0.42406 0.44583 0.47017 0.48212 0.48283 0.51154 0.52034 0.52291 0.54818 0.55823 0.56186 0.59308 0.59380 0.62859 0.65191 0.65404 0.68275 0.70242 0.70386 0.70875 0.72627 0.74521 0.75734 0.79562 0.83325 0.85189 0.88728 0.90724 0.94231 0.97157 0.99088 1.01631 1.04789 1.05459 1.05809 1.07036 1.09600 1.12748 1.13519 1.17536 1.18921 1.21861 1.35406 1.36097 1.44819 1.45339 1.52492 5.88425 5.90958 5.91524 8.82757 22.30963 22.43406 22.52992 22.54025 22.56012 22.58879 22.70436 31.43638 31.46846 31.48226 31.52589 31.54728 217.73104 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 Cl N N N N N C C C C C C C H H H H H H H H -0.012320 -0.173422 -0.011232 -0.366487 0.037107 0.002209 0.027582 0.179658 0.226443 -0.411238 -0.610621 -0.350816 -0.601905 0.260269 0.247768 0.247731 0.264505 0.319995 0.258111 0.258063 0.208601 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl N N N N N C C C C C C C -0.012320 -0.173422 -0.011232 -0.046492 0.037107 0.002209 0.027582 0.179658 0.226443 -0.150969 0.149382 -0.350816 0.122871 0.00000 -1.16993775e-01 -1.80208237e+00 4.21418607e-04 1.66237422e+02 2.97374799e-01 1.47864296e+02 -2.00313747e-02 -2.26358544e-04 5.61409072e+01 -9.5040 -4.4781 -3.9262 -0.0012 0.0005 0.0027 36.3579 74.4073 97.3866 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.2722 74.4030 97.3838 111.4932 152.1067 165.1468 180.0961 203.4246 270.4885 319.1343 345.4811 350.7327 367.5337 461.3063 504.3648 528.5763 619.0861 659.4877 662.0531 677.8837 718.4273 776.8940 781.5650 825.1331 884.3365 947.6432 979.0763 1089.1882 1107.1302 1121.7147 1129.0263 1173.5708 1189.9260 1224.2078 1251.0221 1309.9769 1365.5891 1374.7194 1406.3355 1417.7974 1440.2896 1454.9524 1458.0426 1468.1061 1477.6606 1493.8845 1502.8267 1550.9501 1601.9380 2997.4402 3007.8493 3082.0878 3102.1577 3113.6417 3127.7362 3213.7362 3589.7416 1.0297 3.3303 1.1904 4.1110 3.7265 3.4268 4.5382 4.8781 5.9129 4.5878 7.9098 5.0350 10.0483 1.1935 8.4169 4.8150 6.8470 9.8085 10.2204 6.7795 6.2849 7.3827 3.5633 1.6926 7.3516 4.0714 3.2353 2.2003 4.8351 1.2853 1.3116 1.7740 2.4994 2.5032 6.9900 7.5203 4.3558 6.7226 1.9507 1.6754 1.4035 1.0404 1.6040 1.0427 1.4715 1.4571 1.7041 6.0410 5.8134 1.0336 1.0329 1.1015 1.1027 1.1021 1.1020 1.0974 1.0781 0.0008 0.0109 0.0067 0.0301 0.0508 0.0551 0.0867 0.1189 0.2549 0.2753 0.5562 0.3649 0.7997 0.1496 1.2615 0.7926 1.5462 2.5134 2.6394 1.8355 1.9112 2.6254 1.2824 0.6790 3.3874 2.1542 1.8272 1.5379 3.4918 0.9529 0.9851 1.4396 2.0851 2.2103 6.4455 7.6034 4.7859 7.4854 2.2730 1.9843 1.7154 1.2976 2.0091 1.3241 1.8931 1.9159 2.2676 8.5616 8.7897 5.4714 5.5056 6.1646 6.2523 6.2952 6.3516 6.6777 8.1852 0.3212 3.6325 0.0430 0.9391 2.0532 0.9499 3.8923 2.0033 12.3669 3.1926 2.5089 5.2534 6.3867 100.4076 7.0736 0.4670 1.0352 2.1086 1.4732 27.0283 4.6825 15.2367 26.9033 13.7610 92.6143 20.9984 1.5245 33.8123 56.9837 1.3224 0.9715 9.1955 70.4879 1.6118 62.5125 177.0305 21.4271 163.2190 17.3619 7.7593 47.0217 14.6047 14.5229 17.0763 17.3930 26.2675 4.4406 194.7791 609.3447 55.2312 41.5942 21.9464 17.1754 21.1269 3.1616 2.8576 60.4672 17 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 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