Gaussian 09 GINC-KIMIK2033 CBGUSER 000252793 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 177.54409999999996 0 1 AuxInfo=1/0/N:12,11,9,8,7,5,10,6,1,4,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:20ClO1O1NC3C3C3C3C3C3CCHHHHHHHH/rB:;;s2s3;;s4s5;;s6s7;s5;s1s7s9;s5;s7;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3209.inp" -scrdir="/scratch/" chk=000252793.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 000252793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 3 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 5 5 6 7 7 7 8 9 9 11 11 11 12 12 12 10 4 4 6 6 9 11 8 8 10 12 13 10 14 15 16 17 18 19 20 1.7204 1.2224 1.221 1.4754 1.4111 1.4094 1.4843 1.411 1.3929 1.4118 1.4886 1.0985 1.3888 1.0923 1.0967 1.1062 1.1062 1.1021 1.1022 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 4 4 5 8 8 10 6 6 7 5 5 10 1 1 7 5 5 5 15 15 16 7 7 7 18 18 19 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 6 6 9 11 11 5 8 8 10 12 12 7 13 13 10 14 14 7 9 9 15 16 17 16 17 17 18 19 20 19 20 20 123.884 117.2609 118.8551 117.8645 122.6445 119.491 122.1554 116.6781 121.1665 117.5084 121.9387 120.5528 120.8274 118.8586 120.314 120.2181 119.658 120.1239 118.7319 118.8531 122.415 113.6594 111.5502 111.5508 107.5727 107.5728 104.4102 111.3541 111.3451 112.9488 106.6928 107.0781 107.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 11 11 6 6 11 11 6 6 6 9 9 9 4 4 5 5 10 10 12 12 8 8 12 12 8 8 8 10 10 10 5 5 14 14 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 10 10 10 10 5 8 5 8 4 8 4 8 10 14 10 14 15 16 17 15 16 17 7 13 7 13 6 13 6 13 1 9 1 9 18 19 20 18 19 20 1 7 1 7 179.9896 -0.0101 0.0193 -179.9804 179.9967 -0.0036 -0.0026 179.9971 0.0022 -179.9973 -179.9985 0.002 179.9999 -58.1688 58.1679 0.0006 121.8319 -121.8314 179.9999 0.0007 0.0002 -179.999 0.0046 -179.9962 179.9993 -0.0016 179.9909 -0.0062 -0.0038 179.9991 120.6209 -120.4377 0.0922 -59.3846 59.5568 -179.9133 -179.9943 0.0028 0.0052 -179.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 120 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3981 LenP2D= 13779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.63D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00694 0.00917 0.00974 0.01513 0.01564 0.01616 0.01944 0.02014 0.02051 0.02085 0.02105 0.02130 0.07280 0.07319 0.07335 0.07356 0.09396 0.14860 0.15919 0.16000 0.16000 0.16004 0.16011 0.16019 0.16183 0.18728 0.22992 0.23538 0.24857 0.25000 0.25002 0.25121 0.25887 0.28931 0.32262 0.33003 0.33090 0.33445 0.33516 0.33701 0.33871 0.33918 0.34093 0.34362 0.34590 0.38823 0.40990 0.42751 0.44750 0.45992 0.47898 0.61858 0.74540 0.94679 RFO step: Lambda=-3.89352138D-06. 1 2 0.00085739 0.00000066 0.00000062 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.44016 2.44509 2.44317 2.81048 2.69665 2.68114 2.86428 2.67445 2.66365 2.68033 2.85865 2.06607 2.65598 2.06711 2.08420 2.08488 2.08488 2.08848 2.08850 2.08219 2.14712 2.05938 2.07669 2.01499 2.20248 2.06572 2.12818 2.01810 2.13691 2.01867 2.12129 2.14323 2.12546 2.06011 2.09761 2.12246 2.07846 2.08226 2.07937 2.05593 2.14788 1.91874 1.94732 1.94735 1.90251 1.90250 1.84337 1.94001 1.93996 1.93528 1.86177 1.89219 1.89213 -3.14117 0.00040 -0.00002 3.14155 -3.14159 0.00002 0.00001 -3.14157 0.00000 -3.14159 3.14159 0.00000 3.14136 -1.02895 1.02848 -0.00023 2.11265 -2.11312 3.14159 -0.00002 -0.00002 3.14155 0.00000 -3.14158 3.14154 -0.00004 3.14157 0.00002 0.00003 -3.14152 2.10709 -2.10515 0.00092 -1.03456 1.03638 -3.14073 -3.14157 -0.00002 0.00002 3.14157 0.00014 -0.00043 -0.00049 -0.00074 0.00017 0.00000 -0.00015 0.00048 0.00006 0.00011 -0.00010 -0.00009 0.00010 -0.00008 0.00000 0.00009 0.00008 0.00005 0.00005 0.00003 -0.00012 0.00025 -0.00014 0.00030 -0.00037 0.00007 -0.00010 0.00047 -0.00037 -0.00003 -0.00001 0.00003 0.00014 -0.00011 -0.00002 -0.00011 0.00003 0.00008 -0.00003 -0.00004 0.00007 0.00007 0.00009 0.00009 -0.00006 -0.00005 -0.00015 0.00006 0.00006 0.00003 -0.00005 -0.00006 -0.00006 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00068 -0.00079 -0.00077 -0.00131 -0.00012 0.00006 -0.00029 0.00028 0.00005 -0.00002 -0.00029 -0.00006 -0.00027 -0.00018 -0.00024 0.00001 0.00000 -0.00010 -0.00010 -0.00017 0.00026 0.00005 -0.00032 0.00061 -0.00111 0.00050 -0.00051 0.00085 -0.00034 0.00005 0.00005 -0.00010 -0.00010 -0.00012 0.00022 -0.00056 0.00040 0.00016 -0.00016 -0.00018 0.00034 0.00115 0.00007 0.00007 -0.00036 -0.00036 -0.00066 0.00014 0.00014 0.00048 -0.00008 -0.00037 -0.00036 -0.00068 -0.00066 0.00045 0.00047 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00039 -0.00035 0.00001 0.00038 -0.00036 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00002 -0.00002 -0.00006 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00106 0.00005 -0.00002 -0.00157 0.00080 -0.00010 -0.00036 0.00093 0.00001 0.00010 -0.00020 -0.00018 0.00029 -0.00011 0.00020 0.00026 0.00025 0.00022 0.00021 0.00023 -0.00109 0.00074 0.00035 0.00082 -0.00025 -0.00057 0.00076 0.00063 -0.00139 -0.00024 -0.00003 0.00027 0.00086 -0.00063 -0.00023 -0.00019 -0.00015 0.00034 -0.00011 -0.00003 0.00014 -0.00043 0.00048 0.00047 0.00013 0.00014 -0.00080 0.00029 0.00030 -0.00026 -0.00016 -0.00010 -0.00009 -0.00001 0.00003 0.00007 0.00011 0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00006 0.00025 -0.00014 0.00007 0.00026 -0.00013 -0.00002 0.00001 0.00002 0.00005 0.00000 -0.00004 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00003 -0.00021 -0.00003 -0.00011 -0.00020 -0.00001 -0.00009 -0.00002 0.00001 -0.00001 0.00002 0.00038 -0.00075 -0.00079 -0.00288 0.00068 -0.00004 -0.00065 0.00121 0.00005 0.00008 -0.00049 -0.00023 0.00002 -0.00029 -0.00003 0.00026 0.00026 0.00012 0.00012 0.00007 -0.00083 0.00079 0.00004 0.00144 -0.00136 -0.00007 0.00025 0.00147 -0.00173 -0.00020 0.00002 0.00018 0.00076 -0.00075 -0.00001 -0.00075 0.00025 0.00050 -0.00026 -0.00021 0.00047 0.00071 0.00055 0.00054 -0.00023 -0.00022 -0.00147 0.00043 0.00044 0.00022 -0.00024 -0.00047 -0.00045 -0.00069 -0.00063 0.00052 0.00058 0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00008 0.00064 -0.00049 0.00009 0.00064 -0.00048 -0.00003 -0.00001 0.00003 0.00005 -0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00027 0.00000 -0.00013 -0.00025 0.00001 -0.00011 -0.00001 0.00001 -0.00001 0.00002 3.44054 2.44434 2.44238 2.80760 2.69733 2.68110 2.86363 2.67567 2.66370 2.68041 2.85816 2.06584 2.65600 2.06682 2.08416 2.08515 2.08514 2.08860 2.08862 2.08226 2.14629 2.06017 2.07673 2.01642 2.20111 2.06565 2.12843 2.01957 2.13518 2.01847 2.12131 2.14340 2.12623 2.05936 2.09760 2.12171 2.07872 2.08276 2.07911 2.05572 2.14836 1.91945 1.94787 1.94789 1.90227 1.90228 1.84191 1.94045 1.94041 1.93551 1.86152 1.89172 1.89168 3.14132 -0.00023 0.00049 -3.14106 -3.14155 0.00000 0.00005 -3.14159 0.00000 -3.14159 3.14159 0.00000 3.14144 -1.02831 1.02799 -0.00014 2.11329 -2.11360 3.14156 -0.00003 0.00001 -3.14158 -0.00001 3.14158 3.14155 -0.00005 3.14159 0.00001 0.00003 -3.14154 2.10682 -2.10516 0.00079 -1.03481 1.03640 -3.14084 -3.14158 -0.00001 0.00001 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000744 0.000153 0.003423 0.000857 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.712034e-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 1 2 3 4 5 5 5 6 7 7 7 8 9 9 11 11 11 12 12 12 10 4 4 6 6 9 11 8 8 10 12 13 10 14 15 16 17 18 19 20 1.8205 1.2939 1.2929 1.4872 1.427 1.4188 1.5157 1.4153 1.4095 1.4184 1.5127 1.0933 1.4055 1.0939 1.1029 1.1033 1.1033 1.1052 1.1052 1.1018 -DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 6 6 9 4 4 5 8 8 10 6 6 7 5 5 10 1 1 7 5 5 5 15 15 16 7 7 7 18 18 19 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 6 6 9 11 11 5 8 8 10 12 12 7 13 13 10 14 14 7 9 9 15 16 17 16 17 17 18 19 20 19 20 20 123.0207 117.9937 118.9856 115.4501 126.1926 118.3572 121.9356 115.6286 122.4358 115.6613 121.5409 122.7979 121.78 118.0358 120.1843 121.6081 119.0872 119.3047 119.1394 117.796 123.0647 109.9355 111.5733 111.5747 109.0056 109.0052 105.6174 111.1546 111.1518 110.8835 106.6713 108.4143 108.4113 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2 2 3 3 9 9 11 11 6 6 11 11 6 6 6 9 9 9 4 4 5 5 10 10 12 12 8 8 12 12 8 8 8 10 10 10 5 5 14 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 10 10 10 5 8 5 8 4 8 4 8 10 14 10 14 15 16 17 15 16 17 7 13 7 13 6 13 6 13 1 9 1 9 18 19 20 18 19 20 1 7 1 180.0241 0.0231 -0.0014 -180.0024 -179.9997 0.0013 0.0004 -179.9985 -0.0002 -179.9999 179.9997 -0.0001 179.9867 -58.9543 58.9273 -0.0132 121.0458 -121.0726 179.9998 -0.0012 -0.0012 -180.0022 -0.0002 180.0009 179.9969 -0.0021 179.9989 0.0013 0.002 -179.9956 120.7276 -120.6164 0.0527 -59.2757 59.3804 -179.9505 -179.9988 -0.0012 0.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 177.54409999999996 AuxInfo=1/0/N:12,11,9,8,7,5,10,6,1,4,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:20ClO1O1NC3C3C3C3C3C3CCHHHHHHHH/rB:;;s2s3;;s4s5;;s6s7;s5;s1s7s9;s5;s7;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.571036 0.000000 6.677726 2.156231 0.000000 5.962472 1.222416 1.220982 0.000000 3.999939 3.601166 2.818494 2.526742 0.000000 4.488731 2.307259 2.325181 1.475431 1.411144 0.000000 2.699699 4.067378 4.755653 3.753784 2.855077 2.438280 0.000000 3.979541 2.674510 3.565055 2.457036 2.458248 1.410956 1.392892 0.000000 2.682269 4.722931 4.221223 3.791752 1.409420 2.415976 2.454416 2.800358 0.000000 1.720416 4.887760 4.982397 4.242166 2.426004 2.768340 1.411840 2.397926 1.388794 0.000000 5.176135 4.216325 2.631468 2.997058 1.484292 2.540503 4.339137 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|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 0.74382 1.22404 0.97448 1.00958 1.09012 0.92184 1.78438 1.80283 1.80172 0.22811 0.22667 0.22754 0.69735 0.93185 0.90881 0.54283 0.90534 0.95032 1.13259 0.85894 0.98080 0.90624 1.36041 0.94073 1.05189 0.42269 0.17669 0.35822 1.13259 0.85894 0.98046 0.91137 1.15510 1.15557 1.04518 0.30376 0.27794 0.36217 1.15949 0.83052 0.90008 0.56379 1.02613 0.97293 0.98526 0.18237 0.05085 0.29702 1.17439 0.81391 0.76371 0.35809 0.93009 0.91573 0.74444 -0.09245 -0.23062 0.18861 1.17431 0.81385 0.75899 0.39992 0.78897 0.94492 0.86433 -0.00412 -0.15016 0.22720 1.17434 0.81394 0.75813 0.32828 0.92779 0.90139 0.77705 -0.19635 -0.31774 0.19547 1.17435 0.81393 0.75259 0.57948 0.92088 0.95546 0.75101 0.18126 0.23492 0.22029 1.17433 0.81398 0.75038 0.52635 0.90930 0.94204 0.78715 0.05579 0.19923 0.22926 1.17438 0.81377 0.75106 0.68441 0.80611 0.96385 0.82601 -0.01327 0.12113 0.25431 1.17415 0.81427 0.72483 0.72273 0.92468 0.89137 0.93568 0.17654 0.19272 0.24162 1.17414 0.81431 0.72213 0.72399 0.91591 0.90401 0.93486 0.19939 0.19879 0.22692 0.50469 0.20254 0.51221 0.21888 0.51513 0.26271 0.50281 0.24348 0.50281 0.24350 0.50660 0.24498 0.50660 0.24493 0.51231 0.25023 3.3423 -1.0561 -0.0008 3.5052 -88.9578 -71.4191 -76.4707 7.5936 0.0010 -0.0008 -10.0086 7.5301 2.4785 7.5936 0.0010 -0.0008 -34.6247 6.1926 0.0579 -11.9191 2.5980 0.0161 -31.1199 7.0537 0.0210 -0.0035 -2498.3417 -867.0998 -89.6477 57.4230 0.1588 38.1158 0.0224 0.1138 0.0019 -554.6171 -390.8111 -172.3077 -0.0008 0.0359 7.2620 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.54409999999996 AuxInfo=1/0/N:12,11,9,8,7,5,10,6,1,4,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:20ClO1O1NC3C3C3C3C3C3CCHHHHHHHH/rB:;;s2s3;;s4s5;;s6s7;s5;s1s7s9;s5;s7;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.726424 0.000000 6.846127 2.273510 0.000000 6.074720 1.293886 1.292872 0.000000 4.114998 3.695687 2.869708 2.548230 0.000000 4.589988 2.385893 2.397281 1.487242 1.427004 0.000000 2.800076 4.117980 4.855736 3.780507 2.922993 2.467994 0.000000 4.084280 2.710001 3.636476 2.456761 2.491128 1.415258 1.409543 0.000000 2.770509 4.790662 4.279058 3.799962 1.418796 2.406115 2.482420 2.797119 0.000000 1.820452 4.942343 5.059205 4.254288 2.465483 2.770153 1.418370 2.393771 1.405484 0.000000 5.274433 4.399845 2.741973 3.108978 1.515713 2.624529 4.436696 3.916447 2.520553 3.830480 0.000000 3.140413 5.035182 6.181602 5.002244 4.435721 3.859004 1.512730 2.550678 3.876520 2.573827 5.949209 0.000000 4.972386 2.295166 3.889388 2.599747 3.459301 2.157048 2.175272 1.093318 3.889612 3.401020 4.779721 2.772012 0.000000 2.866008 5.785351 4.980878 4.706762 2.172206 3.407419 3.458362 3.890570 1.093866 2.162617 2.697092 4.736204 4.983314 0.000000 5.110659 5.464497 3.835243 4.182020 2.157258 3.502339 4.883668 4.646141 2.574367 3.979553 1.102909 6.364130 5.608387 2.279014 0.000000 5.976910 4.357877 2.511958 3.109266 2.178150 2.966487 4.969325 4.300513 3.266214 4.495595 1.103273 6.459599 5.048324 3.476693 1.796150 0.000000 5.977119 4.357370 2.511516 3.108951 2.178167 2.966347 4.969349 4.300421 3.266386 4.495732 1.103274 6.459601 5.048160 3.476958 1.796145 1.757783 0.000000 3.045057 5.759572 6.831379 5.688858 4.943882 4.506522 2.171738 3.284438 4.234037 2.899976 6.424053 1.105176 3.544942 4.974698 6.746288 6.850047 7.073781 0.000000 3.046546 5.758348 6.830646 5.688045 4.943784 4.506006 2.171712 3.283788 4.234417 2.900604 6.423962 1.105188 3.543901 4.975319 6.746387 7.073701 6.849763 1.773038 0.000000 4.237650 4.685179 6.196871 4.936070 4.935760 4.061982 2.165813 2.648426 4.648189 3.476392 6.438874 1.101849 2.408928 5.603219 6.999376 6.862822 6.862991 1.790200 1.790176 0.000000 1.5208379 0.4993540 0.3776879 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3970 LenP2D= 13683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.05D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -973.729627669135 -973.754184843275 -0.024557174140 -974.058779421411 -0.304594578136 -974.065545208676 -0.006765787264 -974.073870126114 -0.008324917438 -974.081193197961 -0.007323071847 -974.082811499174 -0.001618301213 -974.082884495668 -0.000072996494 -974.082892078777 -0.000007583109 -974.082839685115 0.000052393663 -974.082839788336 -0.000000103221 -974.082839569718 0.000000218618 -974.082839823381 -0.000000253664 -974.082839901626 -0.000000078245 -974.082839902330 -0.000000000704 -974.082839902437 -0.000000000107 -974.082839902438 -0.000000000001 -974.082839902430 0.000000000008 -974.082839902 18 9.713383386239e+02 -3.830117466207e+03 1.116174497532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31496750e+00 -4.15497579e-01 -3.04598249e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.044864655 -0.012492397 -0.000005650 -0.017217290 0.094656941 -0.000022416 -0.068474477 -0.067613980 0.000005158 0.067972276 -0.016192792 0.000041524 -0.001625460 -0.003138005 -0.000001879 0.014910812 0.003657062 -0.000023689 0.001159460 0.000977384 0.000007744 -0.010113537 0.007122187 0.000002847 -0.007018435 -0.005348552 0.000001924 -0.025873254 0.009976809 0.000002460 -0.016976701 -0.015959932 0.000002760 0.008874694 0.012182126 0.000005986 0.000806503 -0.003629360 0.000001384 -0.000333062 -0.000890790 0.000000143 0.006763174 -0.001870861 -0.000001182 0.000706088 -0.000738599 -0.001248613 0.000704576 -0.000738583 0.001247949 0.002393999 -0.000578771 0.001380957 0.002400215 -0.000566082 -0.001391980 -0.003924237 0.001186197 -0.000005425 0.094656941 0.021482747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -974.102768383916 -974.102829443531 -0.000061059614 -974.102792706778 0.000036736753 -974.102829782398 -0.000037075620 -974.102839534976 -0.000009752578 -974.102766981419 0.000072553557 -974.102767024423 -0.000000043005 -974.102766937128 0.000000087295 -974.102767026335 -0.000000089207 -974.102767191141 -0.000000164806 -974.102767196315 -0.000000005174 -974.102767196385 -0.000000000070 -974.102767196431 -0.000000000046 -974.102767196442 -0.000000000011 -974.102767196 14 9.704330761664e+02 -3.796471519111e+03 1.099983114392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.726386 -18.801815 -18.800477 -14.213846 -9.994435 -9.983276 -9.964392 -9.957152 -9.943577 -9.943157 -9.914719 -9.909716 -9.205377 -7.031022 -7.017704 -7.016878 -1.110787 -0.954240 -0.843436 -0.800429 -0.748372 -0.733871 -0.679322 -0.647394 -0.612530 -0.579156 -0.532048 -0.487094 -0.475307 -0.471314 -0.449008 -0.436028 -0.421265 -0.404976 -0.389346 -0.386437 -0.382633 -0.353896 -0.352114 -0.348153 -0.343300 -0.311781 -0.289885 -0.269895 -0.257906 -0.254589 -0.245611 -0.237921 -0.140033 -0.069033 -0.057229 -0.034828 0.050901 0.064571 0.079718 0.102771 0.109525 0.114723 0.133864 0.139366 0.144343 0.157845 0.159952 0.164590 0.171583 0.188646 0.209111 0.223629 0.229192 0.235015 0.241727 0.243635 0.284265 0.285424 0.302288 0.315688 0.317881 0.342706 0.346391 0.349766 0.357736 0.363476 0.380118 0.389285 0.397856 0.415781 0.420902 0.424950 0.468454 0.490001 0.499932 0.532777 0.553002 0.555874 0.564807 0.591747 0.597717 0.657142 0.668954 0.670463 0.678192 0.693113 0.710088 0.739001 0.753698 0.794353 0.853621 0.868819 0.881057 0.898393 0.919917 0.935956 0.991629 1.004612 1.050671 1.053282 1.083914 1.087646 1.110692 1.125615 1.150581 1.257541 1.278821 1.304056 1.366854 1.401135 1.568744 1.745428 5.856069 5.890788 5.908189 8.808130 22.248037 22.501052 22.568423 22.599738 22.624637 22.637778 22.674417 22.759629 31.340904 41.452019 41.553856 217.712498 137.016853 29.116631 29.116747 22.047055 15.955184 15.954170 15.955982 15.955269 15.953499 15.953162 15.955779 15.955559 21.398154 20.479249 20.497230 20.497781 2.492850 2.817166 1.768352 2.289079 1.709622 2.085127 1.470781 1.962368 1.765921 1.449462 2.105557 1.970666 1.467607 1.677271 1.913595 2.356616 1.303767 0.990987 1.360276 0.977672 1.388403 1.281537 1.575093 1.230896 1.458823 1.725711 2.388508 2.449755 2.375570 1.459204 1.545233 2.594754 2.474030 1.469096 1.870208 2.703541 2.797329 1.839228 1.333380 1.256773 1.477488 1.471611 1.615749 1.181851 1.329682 2.057507 0.902064 0.905160 1.399706 2.335851 2.033438 1.365267 1.329140 1.530475 1.429322 1.342576 1.342903 1.518780 1.711473 1.920914 1.463012 2.158391 2.253499 2.389697 1.745921 2.401743 1.936133 1.540276 1.395403 2.386388 1.747271 1.683366 2.410435 2.426489 1.637670 2.524028 2.828166 1.971432 2.534637 3.280747 2.630997 2.598317 2.344542 2.905930 2.923173 2.589929 2.424540 2.292080 2.582818 2.500501 2.761259 2.923334 2.918677 2.620346 2.952846 2.808670 2.945173 2.923219 2.534760 2.876200 2.535321 2.937295 3.399445 2.726232 2.877619 2.923287 2.718605 2.976309 3.058554 3.700603 4.867207 5.357721 16.517965 16.578519 16.511912 34.871804 57.410048 57.414309 57.410896 57.399629 57.391197 57.394290 57.391510 57.385110 80.066702 105.851233 105.838510 561.949317 9.704330761664D+02 PT712.700S 2018-02-15T17:04:37.000+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 Cl O O N C C C C C C C C H H H H H H H H 0.028356 -0.189200 -0.183082 0.031556 0.434093 0.181773 0.637687 -0.584176 -0.387802 -0.381760 -0.798577 -0.814457 0.292770 0.268913 0.222158 0.253707 0.253690 0.248426 0.248469 0.237456 0.00000 -9.98328 -9.96439 -9.95715 -9.94358 -9.94316 -9.91472 -9.90972 -9.20538 -7.03102 -7.01770 -7.01688 -1.11079 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22.63778 22.67442 22.75963 31.34090 41.45202 41.55386 217.71250 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72639 -18.80182 -18.80048 -14.21385 -9.99444 -9.98328 -9.96439 -9.95715 -9.94358 -9.94316 -9.91472 -9.90972 -9.20538 -7.03102 -7.01770 -7.01688 -1.11079 -0.95424 -0.84344 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6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|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 0.74384 1.22401 0.97478 1.01000 1.09093 0.92741 1.78338 1.80206 1.80195 0.22874 0.22709 0.22783 0.67757 0.91759 0.90814 0.58930 0.92154 0.96833 1.13276 0.85883 0.99054 0.92997 1.35603 0.88591 1.04576 0.44392 0.19191 0.37505 1.13275 0.85883 0.99023 0.93410 1.11623 1.13466 1.03811 0.31573 0.30521 0.37721 1.15968 0.83046 0.89440 0.65340 0.99628 0.94664 0.96089 0.17006 0.05465 0.31524 1.17444 0.81393 0.76235 0.39447 0.91879 0.90453 0.73939 -0.08149 -0.21465 0.18902 1.17437 0.81388 0.76000 0.41780 0.77953 0.93665 0.85767 -0.03592 -0.15199 0.22585 1.17439 0.81396 0.75765 0.36993 0.91761 0.89682 0.76789 -0.18137 -0.30537 0.19973 1.17437 0.81394 0.75388 0.58301 0.91323 0.95664 0.74948 0.16954 0.22856 0.22299 1.17436 0.81399 0.75223 0.53521 0.90228 0.94093 0.78075 0.02727 0.19830 0.23557 1.17452 0.81379 0.74756 0.72969 0.76511 0.94628 0.81469 0.00254 0.08125 0.25046 1.17419 0.81429 0.72645 0.72165 0.92235 0.87209 0.94013 0.17789 0.17739 0.24174 1.17417 0.81433 0.72297 0.72699 0.91088 0.89215 0.93579 0.19657 0.19124 0.22779 0.50545 0.19909 0.51108 0.22213 0.51282 0.27132 0.50364 0.24008 0.50364 0.24008 0.50507 0.24565 0.50506 0.24564 0.51079 0.25517 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N C C C C C C C C H H H H H H H H -0.024481 -0.210668 -0.203080 0.018310 0.399226 0.222158 0.588747 -0.565630 -0.360918 -0.325891 -0.768172 -0.792888 0.295460 0.266791 0.215866 0.256277 0.256284 0.249279 0.249296 0.234034 0.00000 1.31609848e+00 -4.52302154e-01 1.16205425e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3452 -1.1496 0.0000 3.5372 -90.8348 -71.0268 -76.9745 8.9199 -0.0017 0.0002 -11.2228 8.5853 2.6375 8.9199 -0.0017 0.0002 -35.5483 4.7495 0.0534 -12.1067 2.7176 0.0194 -31.4101 7.0440 0.0190 -0.0072 -2593.4040 -918.5698 -90.4602 83.7031 0.1174 56.9302 0.0367 0.0998 0.0191 -575.0182 -405.4183 -180.7287 0.0123 0.0221 13.1808 0 -974.1027672 5.561E-9 2.812E-4 -8.3438535,6.3829248,1.9609287,6.6317312,-0.0012951,0.0001242 C01 [X(C8H8Cl1N1O2)] 1.3160985 -0.4523022 0.0000116 @ 0.000136498 -0.000046936 0.000000268 -0.000066391 -0.000440342 0.000020784 0.000363392 0.000344210 0.000020847 0.000399618 -0.000164885 -0.000058220 0.000415637 -0.000142264 0.000002980 -0.001690904 0.000292894 0.000012167 0.000168126 0.000241493 -0.000000522 0.000570079 0.000114640 0.000003681 0.000033357 -0.000351287 -0.000001421 -0.000184762 0.000060493 -0.000001569 0.000317532 0.000306706 -0.000002166 -0.000179908 -0.000227544 -0.000002459 -0.000005618 -0.000095098 0.000000758 -0.000052484 0.000063848 -0.000000061 -0.000062789 -0.000025023 0.000001745 -0.000151932 -0.000029296 -0.000001537 -0.000149448 -0.000028223 0.000002782 0.000053624 0.000042400 0.000025373 0.000054969 0.000041228 -0.000023210 0.000031403 0.000042984 -0.000000221 177.54409999999996 AuxInfo=1/0/N:12,11,9,8,7,5,10,6,1,4,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:20ClO1O1NC3C3C3C3C3C3CCHHHHHHHH/rB:;;s2s3;;s4s5;;s6s7;s5;s1s7s9;s5;s7;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000252793 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H8ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 177.54409999999996 0 1 AuxInfo=1/0/N:12,11,9,8,7,5,10,6,1,4,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:20ClO1O1NC3C3C3C3C3C3CCHHHHHHHH/rB:;;s2s3;;s4s5;;s6s7;s5;s1s7s9;s5;s7;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3672.inp" -scrdir="/scratch/" chk=000252793-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 000252793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 3 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001621 0.000271 0.003161 0.001123 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -4.174632e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 751.9524850340 144 332 144 48 48 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.54409999999996 AuxInfo=1/0/N:12,11,9,8,7,5,10,6,1,4,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:20ClO1O1NC3C3C3C3C3C3CCHHHHHHHH/rB:;;s2s3;;s4s5;;s6s7;s5;s1s7s9;s5;s7;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.726425 0.000000 6.846127 2.273511 0.000000 6.074721 1.293887 1.292872 0.000000 4.114998 3.695687 2.869708 2.548230 0.000000 4.589989 2.385894 2.397282 1.487243 1.427004 0.000000 2.800077 4.117980 4.855737 3.780508 2.922993 2.467994 0.000000 4.084281 2.710001 3.636476 2.456761 2.491127 1.415258 1.409543 0.000000 2.770510 4.790662 4.279058 3.799961 1.418796 2.406115 2.482420 2.797119 0.000000 1.820452 4.942343 5.059205 4.254288 2.465483 2.770152 1.418371 2.393771 1.405485 0.000000 5.274433 4.399846 2.741973 3.108978 1.515713 2.624529 4.436696 3.916448 2.520553 3.830480 0.000000 3.140414 5.035183 6.181603 5.002244 4.435721 3.859004 1.512730 2.550679 3.876520 2.573827 5.949210 0.000000 4.972386 2.295166 3.889389 2.599747 3.459300 2.157048 2.175272 1.093318 3.889612 3.401020 4.779721 2.772013 0.000000 2.866008 5.785351 4.980878 4.706762 2.172206 3.407419 3.458362 3.890570 1.093866 2.162617 2.697092 4.736205 4.983314 0.000000 5.110659 5.464497 3.835242 4.182020 2.157258 3.502339 4.883668 4.646141 2.574366 3.979553 1.102908 6.364130 5.608386 2.279014 0.000000 5.976911 4.357877 2.511958 3.109265 2.178151 2.966487 4.969325 4.300513 3.266214 4.495595 1.103273 6.459600 5.048324 3.476693 1.796150 0.000000 5.977120 4.357370 2.511515 3.108950 2.178167 2.966347 4.969349 4.300421 3.266386 4.495732 1.103274 6.459601 5.048160 3.476958 1.796145 1.757783 0.000000 3.045057 5.759571 6.831379 5.688858 4.943882 4.506522 2.171737 3.284438 4.234037 2.899976 6.424053 1.105175 3.544942 4.974698 6.746287 6.850047 7.073781 0.000000 3.046546 5.758348 6.830647 5.688046 4.943784 4.506006 2.171712 3.283788 4.234417 2.900604 6.423962 1.105188 3.543901 4.975319 6.746387 7.073701 6.849763 1.773038 0.000000 4.237650 4.685179 6.196871 4.936070 4.935759 4.061982 2.165812 2.648426 4.648189 3.476391 6.438874 1.101848 2.408928 5.603219 6.999375 6.862822 6.862991 1.790200 1.790176 0.000000 C8H8ClNO2 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 0 177.54409999999996 AuxInfo=1/0/N:12,11,9,8,7,5,10,6,1,4,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:20ClO1O1NC3C3C3C3C3C3CCHHHHHHHH/rB:;;s2s3;;s4s5;;s6s7;s5;s1s7s9;s5;s7;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.5208376 0.4993539 0.3776878 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= 4278 NPrTT= 21596 LenC2= 3970 LenP2D= 13683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.05D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -973.741959739436 -973.701554154607 0.040405584829 -974.062847192559 -0.361293037952 -974.063085577919 -0.000238385360 -974.025029070267 0.038056507652 -974.099527210615 -0.074498140347 -974.102530521443 -0.003003310828 -974.102678360665 -0.000147839223 -974.102716164244 -0.000037803579 -974.102717241685 -0.000001077441 -974.102711083590 0.000006158094 -974.102711165433 -0.000000081842 -974.102710627700 0.000000537733 -974.102711227225 -0.000000599525 -974.102711271321 -0.000000044096 -974.102711272004 -0.000000000683 -974.102711272127 -0.000000000123 -974.102711272155 -0.000000000029 -974.102711272142 0.000000000014 -974.102711272 19 9.704333290454e+02 -3.796471740844e+03 1.099983215492e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032377. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-15 1.59D-09 XBig12= 5.03D+02 1.44D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-15 1.59D-09 XBig12= 3.77D+02 4.98D+00. 60 vectors produced by pass 2 Test12= 7.31D-15 1.59D-09 XBig12= 1.25D+00 1.74D-01. 60 vectors produced by pass 3 Test12= 7.31D-15 1.59D-09 XBig12= 1.65D-03 6.37D-03. 47 vectors produced by pass 4 Test12= 7.31D-15 1.59D-09 XBig12= 2.15D-07 5.10D-05. 12 vectors produced by pass 5 Test12= 7.31D-15 1.59D-09 XBig12= 4.92D-11 1.08D-06. 2 vectors produced by pass 6 Test12= 7.31D-15 1.59D-09 XBig12= 5.07D-15 8.78D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 301 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.625 -1.859 126.714 -0.011 0.009 51.723 355.211 -0.382 300.118 -0.025 0.033 78.478 (Enter /mnt/data/applications/G09/g09/l716.exe) PT675.500S 2018-02-15T17:07:32.000+01:00 -100.72639 -18.80182 -18.80048 -14.21385 -9.99443 -9.98327 -9.96438 -9.95714 -9.94356 -9.94315 -9.91472 -9.90971 -9.20538 -7.03103 -7.01771 -7.01688 -1.11079 -0.95424 -0.84343 -0.80043 -0.74837 -0.73387 -0.67932 -0.64739 -0.61253 -0.57915 -0.53205 -0.48709 -0.47530 -0.47131 -0.44900 -0.43603 -0.42127 -0.40497 -0.38934 -0.38643 -0.38263 -0.35389 -0.35211 -0.34815 -0.34330 -0.31178 -0.28988 -0.26990 -0.25791 -0.25459 -0.24561 -0.23792 -0.14003 -0.06903 -0.05723 -0.03482 0.05092 0.06457 0.07972 0.10278 0.10953 0.11473 0.13387 0.13937 0.14435 0.15785 0.15997 0.16461 0.17159 0.18865 0.20913 0.22367 0.22919 0.23503 0.24173 0.24366 0.28435 0.28544 0.30230 0.31569 0.31788 0.34271 0.34641 0.34979 0.35779 0.36349 0.38026 0.38929 0.39786 0.41580 0.42091 0.42498 0.46845 0.48998 0.49993 0.53276 0.55301 0.55587 0.56483 0.59174 0.59770 0.65712 0.66894 0.67046 0.67818 0.69311 0.71004 0.73899 0.75368 0.79433 0.85362 0.86882 0.88107 0.89839 0.91992 0.93596 0.99164 1.00461 1.05067 1.05329 1.08391 1.08766 1.11070 1.12562 1.15058 1.25757 1.27884 1.30407 1.36685 1.40114 1.56874 1.74543 5.85606 5.89080 5.90816 8.80813 22.24805 22.50106 22.56843 22.59974 22.62464 22.63779 22.67443 22.75964 31.34090 41.45202 41.55386 217.71249 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 Cl O O N C C C C C C C C H H H H H H H H -0.024488 -0.210666 -0.203088 0.018300 0.399398 0.222047 0.588711 -0.565653 -0.360823 -0.325901 -0.768158 -0.792866 0.295461 0.266772 0.215852 0.256254 0.256261 0.249272 0.249288 0.234028 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O N C C C C C C C C -0.024488 -0.210666 -0.203088 0.018300 0.399398 0.222047 0.588711 -0.270192 -0.094051 -0.325901 -0.039792 -0.060278 0.00000 -1.33691370e+00 -3.86010232e-01 -1.16914847e-05 1.71625171e+02 -1.85896309e+00 1.26713887e+02 -1.06033426e-02 9.09115041e-03 5.17234288e+01 -8.3864 -3.4337 -0.0014 0.0019 0.0025 3.2399 22.0294 72.7981 116.9919 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6789 72.7961 116.9533 147.7263 194.4329 211.4410 226.6601 236.9283 297.7703 313.6158 336.0570 393.1517 443.3419 462.3832 502.5460 558.1430 567.7681 679.5312 685.5527 722.8643 740.7844 778.6705 874.8092 925.7440 943.6116 995.6155 1024.0176 1038.6535 1052.4361 1074.4507 1191.7664 1201.2704 1235.5581 1261.2084 1328.5494 1367.1648 1398.5410 1405.4527 1406.6321 1451.8914 1458.6377 1463.0559 1474.3101 1482.1349 1553.6189 1617.7935 2990.7322 2998.4558 3070.0976 3085.8361 3099.5294 3104.7439 3162.3796 3173.8189 8.5587 6.8052 1.0990 2.8479 11.4927 1.2382 2.6929 3.9188 10.7035 3.5451 4.5531 6.1630 3.0664 5.1009 6.9249 4.0776 5.0360 4.6365 7.6616 5.3262 7.4993 5.4016 1.3337 1.3592 7.2943 1.4902 1.3649 1.5357 1.5220 3.3360 2.1100 9.3126 7.1134 1.2352 5.0183 5.9119 4.6556 1.2267 1.3665 1.0459 1.1643 1.0438 1.1146 3.5051 5.5220 8.0603 1.0373 1.0364 1.0973 1.0962 1.1015 1.0997 1.0924 1.0916 0.0024 0.0212 0.0089 0.0366 0.2560 0.0326 0.0815 0.1296 0.5592 0.2054 0.3030 0.5613 0.3551 0.6425 1.0304 0.7484 0.9565 1.2614 2.1215 1.6398 2.4247 1.9297 0.6013 0.6863 3.8266 0.8703 0.8433 0.9761 0.9932 2.2690 1.7657 7.9177 6.3981 1.1576 5.2187 6.5106 5.3650 1.4276 1.5930 1.2989 1.4596 1.3164 1.4274 4.5366 7.8529 12.4293 5.4665 5.4900 6.0936 6.1500 6.2351 6.2456 6.4367 6.4788 0.0014 4.0579 0.6550 0.3817 4.0476 1.1625 0.1421 0.6783 2.5288 1.7212 1.2486 0.4639 6.6330 1.9200 12.4645 0.8811 4.4857 3.6303 0.3667 2.5524 30.4988 0.2120 8.4336 16.9901 71.2742 4.1293 17.6870 4.9374 15.9296 12.3124 90.9160 242.4829 26.6876 0.9168 31.6256 120.0613 7.3584 3.5046 29.4943 12.9595 11.7144 16.4912 27.8614 62.1689 68.8822 20.0545 13.9430 11.2504 11.0535 6.2037 23.3286 11.9562 1.5266 4.3676 17 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.45 0.00 0.00 -0.51 0.00 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 0.16 0.00 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