Gaussian 09 GINC-KIMIK2070 CBGUSER 000276064 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 269.0205999999999 0 1 AuxInfo=1/0/N:17,15,14,10,13,16,9,12,11,1,2,7,8,6,3,4,5/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,13.2,16.1,17.1/rA:26ClClOO1O1NNN2C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;s5s6;s7;s6;s4s6s7;s3s9;s9;s1s10;s12;s2s13;s15s16;s10;s10;s7;s13;s14;s14;s15;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23680.inp" -scrdir="/scratch/" chk=000276064.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 000276064 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 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 5 6 6 6 7 7 7 9 9 10 10 10 12 13 13 14 14 15 15 16 17 14 16 12 26 11 8 8 10 11 9 11 20 12 13 14 18 19 15 16 21 22 23 17 24 17 25 1.7861 1.7217 1.3563 1.0158 1.2249 1.1871 1.3602 1.4998 1.4599 1.4412 1.3909 1.029 1.415 1.4127 1.5272 1.1165 1.119 1.4165 1.3883 1.0921 1.1073 1.1077 1.3847 1.0925 1.4051 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 12 8 8 10 9 9 11 5 7 7 12 6 6 6 14 14 18 4 4 6 3 3 9 9 9 16 1 1 1 10 10 22 12 12 17 2 2 13 15 15 16 3 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 26 10 11 11 11 20 20 6 12 13 13 14 18 19 18 19 19 6 7 7 9 15 15 16 21 21 10 22 23 22 23 23 17 24 24 13 17 17 16 25 25 113.6938 123.4426 120.1615 116.3802 123.5414 114.4142 119.7318 118.5299 124.6948 116.3246 118.8582 110.1614 108.7012 109.4118 110.9071 110.6672 106.9121 118.2589 124.2864 117.3152 126.4408 113.3003 120.2137 119.554 120.4185 120.0269 107.6492 107.9471 107.9687 112.4358 112.1469 108.5149 120.4553 117.9569 121.5875 119.1019 118.865 122.0331 118.8565 120.8585 120.284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 26 26 10 11 8 8 8 11 11 11 8 8 10 10 11 11 20 20 9 9 20 20 7 7 13 13 7 7 12 12 6 6 6 18 18 18 19 19 19 3 3 9 9 9 9 21 21 12 12 24 24 2 2 13 13 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 12 12 8 8 10 10 10 10 10 10 11 11 11 11 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 15 5 5 14 18 19 14 18 19 4 7 4 7 12 13 12 13 4 6 4 6 3 15 3 15 16 21 16 21 1 22 23 1 22 23 1 22 23 17 24 17 24 2 17 2 17 16 25 16 25 15 25 15 25 26.9878 -155.4728 0.7706 179.2755 -88.6567 33.0534 149.4714 92.7863 -145.5035 -29.0856 -173.0529 11.0544 5.5545 -170.3383 -48.3253 135.7583 149.051 -26.8654 19.2985 -165.0806 -178.9518 -3.3309 3.4121 -173.9726 179.2328 1.8481 174.3776 -5.3373 -1.7892 178.4959 177.9468 59.1824 -63.4318 57.5561 -61.2083 176.1775 -60.9286 -179.6931 57.6928 -178.3321 1.4841 -0.6227 179.1936 -179.5071 0.5221 0.209 -179.7619 -0.6632 179.6999 179.5273 -0.1096 -179.2486 0.3905 0.7224 -179.6385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 156 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 26 26 26 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= 8256 NPrTT= 41423 LenC2= 6912 LenP2D= 22326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.09D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00404 0.00465 0.00779 0.00864 0.01163 0.01545 0.01752 0.01867 0.01961 0.02023 0.02047 0.02075 0.02092 0.02125 0.02150 0.02203 0.04343 0.04660 0.05290 0.05446 0.05944 0.09109 0.09726 0.12575 0.15788 0.15887 0.15993 0.16002 0.16012 0.16062 0.16394 0.21094 0.22094 0.22352 0.22412 0.23064 0.24238 0.24731 0.24997 0.25013 0.25312 0.25882 0.27129 0.29818 0.30616 0.31808 0.32063 0.32236 0.32853 0.32900 0.34291 0.34548 0.34577 0.34599 0.37556 0.39139 0.40068 0.40732 0.42861 0.43854 0.44437 0.45251 0.46018 0.46613 0.49330 0.51850 0.53187 0.55934 0.83956 0.93230 1.49734 RFO step: Lambda=-2.76541884D-07. 1 2 3 0.00137107 0.00000109 0.00000000 0.00000082 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.55300 3.44254 2.61105 1.92918 2.41029 2.39959 2.67095 2.79936 2.72477 2.71508 2.58132 1.94666 2.71183 2.68605 2.90746 2.08473 2.07973 2.68417 2.64579 2.07019 2.07745 2.07656 2.65511 2.06638 2.66478 2.06570 1.95140 2.14798 2.03182 2.10324 2.27044 2.02447 1.98616 2.00705 2.19175 2.00322 2.08729 1.93906 1.86853 1.88568 1.92390 1.92160 1.92412 2.06441 2.22137 1.99740 2.19673 2.02406 2.06157 2.09872 2.09192 2.09254 1.88532 1.85177 1.85226 1.96414 1.95480 1.94776 2.13483 2.03951 2.10877 2.07691 2.08904 2.11722 2.06667 2.10793 2.10858 0.37051 -2.81589 0.02732 -3.13260 -1.65553 0.44596 2.51809 1.50511 -2.67659 -0.60446 3.12715 -0.01256 -0.03226 3.11121 -0.38278 2.80544 2.83386 -0.26110 0.05177 -3.09190 3.11964 -0.02404 0.00065 -3.09527 3.09355 -0.00237 3.09169 -0.05363 -0.00628 3.13158 3.12133 1.08298 -1.12821 1.05294 -0.98542 3.08657 -1.07357 -3.11193 0.96006 -3.08928 0.03943 0.01115 3.13985 -3.13914 0.00666 0.00618 -3.13121 -0.01092 3.13161 -3.13913 0.00341 -3.13554 0.00511 0.00183 -3.14071 -0.00004 -0.00002 -0.00006 0.00008 -0.00014 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00004 -0.00005 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00007 -0.00001 -0.00002 -0.00001 -0.00004 -0.00009 0.00009 0.00001 -0.00015 0.00004 0.00012 -0.00008 -0.00011 0.00008 0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00016 0.00013 -0.00009 0.00007 0.00002 -0.00004 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00004 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00006 0.00005 0.00002 0.00002 0.00000 0.00001 0.00003 0.00004 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00005 -0.00006 0.00002 -0.00006 0.00010 0.00006 -0.00003 -0.00010 0.00005 0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00003 0.00004 -0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00012 -0.00002 -0.00003 -0.00003 -0.00004 0.00007 -0.00012 -0.00005 0.00016 -0.00015 -0.00001 0.00003 -0.00002 -0.00004 0.00000 0.00006 -0.00002 -0.00002 0.00003 0.00002 -0.00002 -0.00001 0.00004 -0.00010 0.00007 -0.00008 0.00005 0.00003 -0.00005 -0.00001 -0.00001 0.00000 0.00003 0.00004 -0.00005 0.00011 -0.00005 -0.00007 -0.00006 0.00013 -0.00004 0.00002 0.00002 -0.00044 -0.00015 0.00011 -0.00002 0.00021 0.00016 0.00023 0.00035 0.00030 0.00036 0.00041 -0.00007 0.00028 -0.00020 -0.00010 0.00001 -0.00006 0.00005 0.00001 0.00054 -0.00004 0.00049 0.00057 0.00029 0.00046 0.00017 -0.00020 -0.00014 -0.00010 -0.00004 0.00011 0.00016 0.00008 0.00015 0.00020 0.00012 0.00014 0.00019 0.00011 -0.00036 -0.00034 -0.00010 -0.00008 -0.00011 -0.00007 -0.00016 -0.00012 -0.00006 -0.00006 -0.00007 -0.00008 0.00019 0.00019 0.00014 0.00014 -0.00009 0.00000 -0.00016 0.00025 -0.00012 0.00002 0.00004 0.00002 -0.00003 0.00007 0.00004 -0.00007 0.00004 0.00010 0.00005 -0.00001 -0.00003 0.00006 0.00000 -0.00002 -0.00001 0.00000 0.00011 -0.00001 -0.00003 -0.00003 0.00014 -0.00025 0.00024 0.00002 0.00019 -0.00029 0.00017 -0.00001 0.00025 -0.00023 -0.00002 0.00012 0.00021 -0.00004 -0.00015 -0.00013 0.00000 -0.00006 -0.00020 0.00026 0.00007 -0.00006 -0.00003 0.00000 0.00010 -0.00009 0.00002 0.00009 0.00011 -0.00008 -0.00013 0.00001 0.00006 -0.00004 -0.00001 -0.00011 0.00003 0.00008 -0.00008 0.00000 0.00008 -0.00141 -0.00175 -0.00143 -0.00083 0.00146 0.00147 0.00157 0.00084 0.00085 0.00095 -0.00152 -0.00162 -0.00094 -0.00104 0.00237 0.00225 0.00122 0.00111 -0.00108 -0.00097 0.00003 0.00014 -0.00010 0.00025 0.00002 0.00037 -0.00010 -0.00001 -0.00021 -0.00012 0.00082 0.00074 0.00089 0.00059 0.00051 0.00066 0.00077 0.00069 0.00084 -0.00007 0.00013 -0.00038 -0.00018 0.00008 0.00005 -0.00001 -0.00004 0.00022 0.00006 0.00001 -0.00015 -0.00008 0.00008 -0.00005 0.00011 -0.00020 -0.00005 -0.00022 0.00027 -0.00018 0.00012 0.00010 -0.00001 -0.00013 0.00012 0.00004 -0.00008 0.00003 0.00006 0.00007 0.00002 0.00002 0.00002 -0.00004 -0.00006 -0.00001 0.00000 0.00012 -0.00003 -0.00015 -0.00004 0.00011 -0.00028 0.00019 0.00009 0.00007 -0.00033 0.00033 -0.00016 0.00024 -0.00020 -0.00003 0.00007 0.00021 0.00003 -0.00017 -0.00015 0.00003 -0.00004 -0.00022 0.00026 0.00012 -0.00016 0.00004 -0.00009 0.00015 -0.00007 -0.00003 0.00007 0.00010 -0.00008 -0.00009 0.00005 0.00001 0.00006 -0.00007 -0.00018 -0.00003 0.00021 -0.00013 0.00003 0.00010 -0.00184 -0.00190 -0.00132 -0.00085 0.00168 0.00164 0.00180 0.00119 0.00115 0.00131 -0.00111 -0.00169 -0.00066 -0.00124 0.00226 0.00226 0.00116 0.00116 -0.00107 -0.00043 -0.00001 0.00062 0.00047 0.00054 0.00048 0.00054 -0.00029 -0.00015 -0.00031 -0.00017 0.00092 0.00090 0.00097 0.00073 0.00071 0.00078 0.00091 0.00088 0.00095 -0.00043 -0.00021 -0.00048 -0.00026 -0.00003 -0.00002 -0.00017 -0.00016 0.00016 0.00000 -0.00006 -0.00022 0.00011 0.00027 0.00009 0.00026 3.55280 3.44249 2.61083 1.92945 2.41011 2.39971 2.67105 2.79934 2.72464 2.71520 2.58137 1.94658 2.71186 2.68611 2.90753 2.08475 2.07975 2.68419 2.64575 2.07014 2.07744 2.07657 2.65523 2.06635 2.66463 2.06566 1.95151 2.14770 2.03201 2.10333 2.27051 2.02413 1.98649 2.00689 2.19199 2.00302 2.08726 1.93913 1.86873 1.88571 1.92373 1.92145 1.92415 2.06437 2.22116 1.99766 2.19685 2.02390 2.06160 2.09863 2.09207 2.09248 1.88529 1.85185 1.85236 1.96406 1.95471 1.94781 2.13483 2.03958 2.10870 2.07673 2.08902 2.11743 2.06654 2.10796 2.10868 0.36867 -2.81779 0.02600 -3.13345 -1.65385 0.44759 2.51989 1.50630 -2.67544 -0.60315 3.12604 -0.01425 -0.03292 3.10997 -0.38052 2.80770 2.83503 -0.25994 0.05070 -3.09234 3.11962 -0.02341 0.00113 -3.09473 3.09403 -0.00183 3.09140 -0.05378 -0.00659 3.13142 3.12226 1.08388 -1.12725 1.05367 -0.98471 3.08735 -1.07266 -3.11105 0.96102 -3.08970 0.03922 0.01067 3.13959 -3.13917 0.00664 0.00601 -3.13137 -0.01076 3.13161 -3.13919 0.00318 -3.13543 0.00538 0.00192 -3.14045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000041 0.005446 0.001371 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.417274e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 5 6 6 6 7 7 7 9 9 10 10 10 12 13 13 14 14 15 15 16 17 14 16 12 26 11 8 8 10 11 9 11 20 12 13 14 18 19 15 16 21 22 23 17 24 17 25 1.8802 1.8217 1.3817 1.0209 1.2755 1.2698 1.4134 1.4814 1.4419 1.4368 1.366 1.0301 1.435 1.4214 1.5386 1.1032 1.1005 1.4204 1.4001 1.0955 1.0993 1.0989 1.405 1.0935 1.4101 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A34 A35 A36 A37 A38 A39 A40 A41 12 8 8 10 9 9 11 5 7 7 12 6 6 6 14 14 18 4 4 6 3 3 9 9 9 16 1 1 1 10 10 22 12 12 17 2 2 13 15 15 16 3 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 26 10 11 11 11 20 20 6 12 13 13 14 18 19 18 19 19 6 7 7 9 15 15 16 21 21 10 22 23 22 23 23 17 24 24 13 17 17 16 25 25 111.8068 123.0703 116.4147 120.5066 130.0869 115.9934 113.7984 114.9955 125.5779 114.776 119.5931 111.0999 107.0586 108.0415 110.2315 110.0996 110.2437 118.2821 127.2753 114.4425 125.8636 115.9699 118.119 120.2478 119.8581 119.8938 108.0209 106.0988 106.1269 112.5369 112.0021 111.5985 122.3166 116.8556 120.8236 118.9983 119.6934 121.3079 118.4116 120.7757 120.8127 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 26 26 10 11 8 8 8 11 11 11 8 8 10 10 11 11 20 20 9 9 20 20 7 7 13 13 7 7 12 12 6 6 6 18 18 18 19 19 19 3 3 9 9 9 9 21 21 12 12 24 24 2 2 13 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 12 12 8 8 10 10 10 10 10 10 11 11 11 11 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 15 5 5 14 18 19 14 18 19 4 7 4 7 12 13 12 13 4 6 4 6 3 15 3 15 16 21 16 21 1 22 23 1 22 23 1 22 23 17 24 17 24 2 17 2 17 16 25 16 25 15 25 15 21.2285 -161.3387 1.5651 -179.4847 -94.8548 25.5513 144.276 86.2365 -153.3574 -34.6328 179.1726 -0.7196 -1.8484 178.2594 -21.9319 160.74 162.3683 -14.9597 2.9664 -177.1529 178.742 -1.3773 0.0374 -177.3457 177.2474 -0.1357 177.1409 -3.0726 -0.36 179.4265 178.8393 62.0502 -64.6419 60.3289 -56.4602 176.8477 -61.5111 -178.3002 55.0076 -177.0026 2.2592 0.6386 179.9004 -179.8593 0.3814 0.3543 -179.405 -0.6259 179.4281 -179.8589 0.1951 -179.653 0.2929 0.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.0205999999999 AuxInfo=1/0/N:17,15,14,10,13,16,9,12,11,1,2,7,8,6,3,4,5/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,13.2,16.1,17.1/rA:26ClClOO1O1NNN2C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;s5s6;s7;s6;s4s6s7;s3s9;s9;s1s10;s12;s2s13;s15s16;s10;s10;s7;s13;s14;s14;s15;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.153702 0.000000 6.818431 5.850832 0.000000 4.703407 6.741615 2.669320 0.000000 4.709107 8.282418 6.601305 4.494355 0.000000 4.044084 7.311188 4.566242 2.307595 2.191326 0.000000 6.122212 5.102629 3.043191 2.313970 3.976628 2.435030 0.000000 4.868865 7.229721 5.492328 3.533070 1.187104 1.360235 2.791892 0.000000 7.290255 4.001432 2.474227 2.907026 5.373335 3.781483 1.441188 4.186982 0.000000 2.678939 8.663653 5.235753 2.721659 2.761699 1.499821 3.774795 2.519587 5.008358 0.000000 4.874409 6.280638 3.177141 1.224915 3.520385 1.459887 1.390879 2.444787 2.495338 2.515253 0.000000 7.545691 4.502568 1.356281 3.043541 6.450731 4.597293 2.530011 5.274911 1.415039 5.570936 3.161498 0.000000 8.485067 2.686365 3.720978 4.170212 5.922892 4.701769 2.424584 4.786420 1.412734 6.045923 3.618627 2.434714 0.000000 1.786112 9.546549 5.524823 3.446810 3.399039 2.482109 4.459089 3.312494 5.703731 1.527232 3.332129 6.095454 6.867461 0.000000 8.914857 3.979655 2.316451 4.369025 7.768508 5.975127 3.805179 6.583342 2.454851 6.957731 4.541236 1.416535 2.810036 7.501243 0.000000 9.684801 1.721704 4.130257 5.179367 7.310817 6.023742 3.704160 6.172380 2.420303 7.308967 4.835768 2.780892 1.388269 8.104078 2.402053 0.000000 9.896846 2.697112 3.605184 5.284517 8.146239 6.584169 4.266286 6.968674 2.830661 7.724929 5.232737 2.431542 2.443571 8.400838 1.384704 1.405134 0.000000 2.857810 9.225025 6.270747 3.685123 2.496232 2.137725 4.538700 2.682023 5.805168 1.116499 3.375081 6.499441 6.694443 2.189975 7.864410 7.994284 8.530625 0.000000 2.886391 8.658653 4.910921 2.318532 3.757865 2.148795 3.983244 3.367124 4.990479 1.119034 2.600827 5.351256 6.087147 2.188844 6.675855 7.243350 7.520309 1.796029 0.000000 6.467395 5.070986 3.981488 3.216401 3.552347 2.603338 1.028954 2.421661 2.088453 4.081885 2.100672 3.352676 2.565038 4.738598 4.496644 3.919302 4.727413 4.686221 4.515523 0.000000 8.587205 2.827902 4.638306 4.599344 5.455823 4.614482 2.630188 4.408643 2.179634 6.038793 3.819820 3.430974 1.092094 6.943598 3.901903 2.153442 3.427570 6.536551 6.215450 2.379707 0.000000 2.373830 9.765821 6.128421 4.205200 2.997812 2.763726 4.707625 3.147208 6.051636 2.202106 3.807966 6.587052 7.118340 1.107272 7.998080 8.405918 8.811767 2.573195 3.128068 4.761611 7.079388 0.000000 2.374427 9.265539 4.757933 3.094739 4.125308 2.793377 4.211469 3.773315 5.309637 2.198848 3.169475 5.489741 6.584218 1.107700 6.863894 7.728423 7.869888 3.125161 2.544628 4.633185 6.817181 1.797782 0.000000 9.273389 4.863440 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-0.83419 -0.92746 -0.19640 -0.26201 -0.13883 -0.37337 -0.29011 0.11376 -0.02830 0.26302 -0.00702 0.00680 0.00811 0.00390 0.01891 0.00920 -0.03075 -0.04839 -0.01091 -0.03313 -0.00543 0.00292 -0.02971 -0.00543 -0.00167 -0.01327 0.02774 -0.03532 -0.02268 0.00039 -0.00786 0.00708 -0.02967 -0.00610 -0.00967 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74382 1.22405 0.97379 1.01206 1.08456 0.92022 1.79044 1.80057 1.79741 0.22820 0.22748 0.22773 0.76839 0.89588 0.85596 0.68832 0.91104 0.83544 0.74381 1.22405 0.97427 1.01003 1.08650 0.92550 1.79550 1.80195 1.79167 0.22742 0.22762 0.22770 0.83680 0.91087 0.78838 0.78240 0.95331 0.70262 1.13222 0.85953 0.94136 0.88816 1.09076 1.26056 1.13278 0.26228 0.49544 0.36079 1.13239 0.85931 0.96277 0.85582 1.28536 1.09169 1.05156 0.44275 0.37822 0.21644 1.13257 0.85896 0.98595 0.89798 1.07031 1.01532 1.27567 0.20925 0.34448 0.38639 1.15942 0.83069 0.84722 0.71657 0.96774 1.11883 0.93712 0.17694 0.39485 0.03897 1.15913 0.83116 0.82074 0.75632 0.95089 1.12715 1.03932 0.12965 0.40854 0.25334 1.16016 0.82986 0.94296 0.79970 1.08221 0.81795 0.89539 0.09577 0.21331 0.12675 1.17428 0.81411 0.75256 0.31386 0.79572 0.87573 0.93185 -0.09341 0.20635 -0.16312 1.17432 0.81426 0.73200 0.63942 0.83168 0.90431 0.89695 0.08863 0.12182 0.15173 1.17444 0.81436 0.79534 0.12558 0.84708 0.79640 0.86392 0.05672 0.14246 0.05788 1.17439 0.81396 0.77434 0.29627 0.91075 0.81278 0.83478 0.02374 0.18012 0.05780 1.17431 0.81404 0.74635 0.53977 0.91056 0.80494 0.92970 0.04238 0.23290 0.18432 1.17434 0.81418 0.73203 0.75517 0.82536 0.91033 0.90410 0.13681 0.13640 0.21299 1.17435 0.81407 0.75452 0.53060 0.90177 0.78177 0.94936 0.01971 0.23735 0.13107 1.17433 0.81402 0.75092 0.59993 0.89430 0.85652 0.86181 -0.02262 0.24200 -0.02544 1.17436 0.81408 0.75359 0.50957 0.95473 0.77655 0.89846 0.16311 0.21747 -0.05890 0.49970 0.22891 0.49575 0.21964 0.48038 0.17239 0.51195 0.22437 0.50668 0.21258 0.50695 0.21358 0.50967 0.22440 0.51247 0.22898 0.44921 0.16040 0.0762 0.5156 0.5626 0.7669 -123.6212 -112.1547 -121.8540 0.3749 2.7891 0.0736 -4.4113 7.0553 -2.6440 0.3749 2.7891 0.0736 -104.6748 2.8031 -23.7469 14.1849 4.5156 -37.6356 -29.8725 0.0444 -2.8017 -5.5943 -8418.9121 -219.9457 -1685.1544 -40.5804 923.0319 -7.8435 67.1183 623.0969 66.9263 -1372.0393 -1777.3970 -310.9809 20.5470 221.9284 -5.6501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.0205999999999 AuxInfo=1/0/N:17,15,14,10,13,16,9,12,11,1,2,7,8,6,3,4,5/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,13.2,16.1,17.1/rA:26ClClOO1O1NNN2C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;s5s6;s7;s6;s4s6s7;s3s9;s9;s1s10;s12;s2s13;s15s16;s10;s10;s7;s13;s14;s14;s15;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.422987 0.000000 7.032424 6.033472 0.000000 4.770766 7.140665 2.585043 0.000000 4.823028 8.177900 6.602263 4.595212 0.000000 4.133855 7.413578 4.524532 2.334230 2.264259 0.000000 6.245267 5.178875 3.080828 2.367090 3.905348 2.361116 0.000000 5.030242 7.090997 5.409454 3.586491 1.269807 1.413408 2.636016 0.000000 7.466598 4.117609 2.508331 3.065306 5.303067 3.762042 1.436757 4.035404 0.000000 2.773451 8.840661 5.303830 2.802663 2.759965 1.481355 3.736407 2.545020 5.059991 0.000000 4.976671 6.491577 3.126821 1.275473 3.560862 1.441885 1.365976 2.426933 2.541212 2.538114 0.000000 7.769957 4.657302 1.381706 3.139644 6.422510 4.585881 2.553969 5.161538 1.435038 5.663784 3.181527 0.000000 8.650878 2.784212 3.771993 4.412086 5.802363 4.704428 2.407552 4.600250 1.421398 6.108658 3.712707 2.468669 0.000000 1.880168 9.646900 5.580422 3.376227 3.492262 2.490494 4.492784 3.409897 5.742505 1.538563 3.320678 6.157399 6.889295 0.000000 9.169345 4.102363 2.376020 4.518158 7.707896 5.970237 3.808610 6.439181 2.449127 7.077194 4.580601 1.420401 2.806470 7.567072 0.000000 9.899526 1.821714 4.212210 5.456861 7.197532 6.050168 3.709778 5.996981 2.446549 7.420289 4.950360 2.835626 1.400091 8.149580 2.418259 0.000000 10.152290 2.802169 3.688926 5.523083 8.063056 6.607521 4.279792 6.812146 2.848971 7.861358 5.324780 2.474959 2.449613 8.467112 1.405023 1.410138 0.000000 2.948640 9.339931 6.316318 3.809139 2.362670 2.090512 4.418605 2.626429 5.800805 1.103191 3.381382 6.557284 6.696802 2.181313 7.952886 8.054690 8.629126 0.000000 2.957055 8.981623 5.056953 2.480026 3.713222 2.101296 3.958556 3.352069 5.121121 1.100548 2.650048 5.541849 6.252127 2.177652 6.925907 7.486442 7.799804 1.807883 0.000000 6.472588 5.105264 4.071701 3.217897 3.312385 2.407053 1.030127 2.088279 2.103032 3.886751 2.015605 3.419791 2.526601 4.689807 4.537823 3.916407 4.758976 4.356702 4.320084 0.000000 8.701166 2.901506 4.680643 4.842963 5.292920 4.608242 2.593923 4.196814 2.184250 6.060931 3.915290 3.462501 1.095499 6.934432 3.901888 2.165466 3.437752 6.486203 6.325418 2.274098 0.000000 2.426906 9.754596 6.137569 4.117533 3.147941 2.800287 4.746994 3.288095 6.042369 2.207322 3.790739 6.587336 7.070720 1.099337 7.975123 8.357054 8.776525 2.534416 3.108681 4.747120 7.010715 0.000000 2.426994 9.421267 4.836707 2.929570 4.263742 2.812448 4.330202 3.900898 5.401043 2.200336 3.159814 5.583932 6.659719 1.098868 6.958106 7.819405 7.970312 3.106864 2.513993 4.723651 6.871194 1.818076 0.000000 9.560752 4.979779 2.533863 4.979308 8.567564 6.699928 4.691835 7.306492 3.425612 7.678392 5.274785 2.148610 3.899641 8.057080 1.093482 3.420427 2.178131 8.619294 7.437990 5.499990 4.995103 8.528695 7.338524 0.000000 11.204282 2.943716 4.552704 6.551347 9.136254 7.700068 5.372241 7.890985 3.942090 8.944481 6.408314 3.463552 3.440280 9.531662 2.177326 2.182334 1.093124 9.717861 8.856556 5.826309 4.339211 9.842339 9.000660 2.524650 0.000000 6.072935 6.550044 1.020878 1.600056 5.885148 3.707507 2.722364 4.750419 2.639045 4.349891 2.364602 1.999820 4.035483 4.669778 3.240500 4.747010 4.454151 5.377320 4.050960 3.736872 4.783980 5.312650 3.967069 3.509430 5.393837 0.000000 0.8456106 0.1392080 0.1209849 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= 186 186 186 186 186 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8256 NPrTT= 41423 LenC2= 6889 LenP2D= 22177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.27D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 184 185 185 185 185 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1656.90964627758 -1656.24430167602 0.665344601554 -1656.69390858745 -0.449606911424 -1655.45304751852 1.240861068924 -1657.16516576512 -1.712118246593 -1657.19128065028 -0.026114885166 -1657.25162299072 -0.060342340436 -1657.25578802655 -0.004165035833 -1657.25632509972 -0.000537073166 -1657.25652100624 -0.000195906523 -1657.25653144575 -0.000010439509 -1657.25653435141 -0.000002905660 -1657.25678823698 -0.000253885568 -1657.25678798066 0.000000256313 -1657.25678845490 -0.000000474235 -1657.25678859548 -0.000000140580 -1657.25678861326 -0.000000017785 -1657.25678861458 -0.000000001318 -1657.25678861483 -0.000000000246 -1657.25678861484 -0.000000000012 -1657.25678861487 -0.000000000027 -1657.25678861 21 1.652325027301e+03 -6.639048449381e+03 1.964552160865e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 402653184 MDV= 183882782 LenX= 183882782 LenY= 183840725 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.99731693e-02 2.02840569e-01 2.21356403e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.028918895 -0.008794821 -0.020349983 -0.029904128 -0.008697107 0.037101564 0.029087679 0.005930236 -0.022255871 -0.006583329 -0.020585713 -0.056921253 0.116203815 -0.006486307 0.046919862 0.001056420 -0.014813494 -0.044288896 0.008041618 -0.009028877 0.001082037 -0.126872253 0.018054663 -0.012536834 0.002428662 0.001446020 0.003998021 -0.001546724 -0.013758214 0.003712570 0.002459397 0.031371358 0.061510194 -0.009595733 -0.001830669 -0.000720492 0.007131370 0.002029758 0.000104396 -0.020878497 0.017914757 0.013611582 0.003061083 -0.000496149 -0.002602740 0.012155631 0.004881514 -0.021324068 -0.009566050 -0.000636565 0.002006161 -0.004891658 0.007161366 -0.001195551 0.000444416 0.009331231 0.008332685 0.007679107 -0.003907682 -0.003178029 0.001184540 -0.000282852 0.001706787 -0.001371666 -0.004066125 -0.001223511 0.001202564 -0.003727945 0.002612585 0.001319606 -0.000000917 -0.000427357 -0.001393770 -0.000071436 0.000368687 -0.009770994 -0.000936032 0.003957454 0.126872253 0.025502376 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1657.28777870479 -1657.28779472331 -0.000016018521 -1657.28778862597 0.000006097343 -1657.28779536664 -0.000006740675 -1657.28779569370 -0.000000327051 -1657.28779572894 -0.000000035247 -1657.28779573438 -0.000000005442 -1657.28779573514 -0.000000000752 -1657.28779573525 -0.000000000117 -1657.28779573520 0.000000000055 -1657.28779574 10 1.651479199785e+03 -6.601336073174e+03 1.946120992706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 402653184 MDV= 183882782 LenX= 183882782 LenY= 183840725 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.712515 -100.708092 -18.843097 -18.804084 -18.783090 -14.170332 -14.125601 -14.092622 -10.093621 -9.993514 -9.989922 -9.983479 -9.982847 -9.978162 -9.942915 -9.934159 -9.926708 -9.191508 -9.186668 -7.017388 -7.012725 -7.003395 -7.003207 -6.998748 -6.998356 -1.106970 -1.030878 -0.970309 -0.935412 -0.906897 -0.821979 -0.799251 -0.772121 -0.735492 -0.720039 -0.682138 -0.672447 -0.626076 -0.598709 -0.592855 -0.548014 -0.535092 -0.522173 -0.497852 -0.480656 -0.477400 -0.460862 -0.453181 -0.437318 -0.426985 -0.420565 -0.411482 -0.407498 -0.396253 -0.383357 -0.377251 -0.368533 -0.361951 -0.359113 -0.337821 -0.322324 -0.320545 -0.296947 -0.279856 -0.276469 -0.272843 -0.270523 -0.270398 -0.245040 -0.240759 -0.204260 -0.161650 -0.078807 -0.055670 -0.047127 -0.031326 -0.025681 0.032001 0.046323 0.059062 0.066074 0.072032 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22.563337 22.609550 22.650728 22.745327 31.261889 31.406665 31.460146 41.455479 41.493440 41.545062 217.516644 217.706536 137.016893 137.017132 29.116267 29.117112 29.115940 22.048737 22.043976 22.044191 15.959083 15.957118 15.956739 15.957617 15.957786 15.956346 15.953824 15.955011 15.954461 21.398128 21.398437 20.478983 20.479491 20.497749 20.497584 20.497623 20.498188 2.486544 2.385997 2.546818 2.349468 2.100886 1.918748 2.223814 2.368798 2.138187 1.952180 2.146688 2.101508 1.924715 1.481969 1.650708 1.805265 1.569072 1.945338 1.901966 1.499119 1.750807 1.494891 1.292272 1.730408 1.625887 2.220356 1.289805 1.532623 1.991247 1.323160 1.996176 1.311644 1.760152 1.712012 1.690263 1.926704 1.906938 2.203345 2.403438 2.393276 2.307295 2.264602 2.251531 2.554521 1.480313 1.953729 2.508150 1.888670 1.755026 2.450927 2.181851 2.576781 2.068387 2.561285 2.036700 1.732302 1.683065 1.919409 2.023255 1.494298 1.609797 1.499677 1.705305 1.685095 1.517541 1.817748 1.971626 1.838568 1.990497 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561.714192 561.927668 1.651479199785D+03 PT2859.200S 2018-03-19T17:00:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl O O O N N N C C C C C C C C C H H H H H H H H H 0.014623 -0.010378 -0.423878 -0.276315 -0.176867 -0.188350 -0.476254 0.035920 0.392062 -0.355113 0.325825 0.121072 -0.379266 -0.601701 -0.294570 -0.145764 -0.203019 0.271393 0.284604 0.347226 0.263685 0.280741 0.279464 0.265925 0.258545 0.390387 0.00000 -14.17033 -14.12560 -14.09262 -10.09362 -9.99351 -9.98992 -9.98348 -9.98285 -9.97816 -9.94291 -9.93416 -9.92671 -9.19151 -9.18667 -7.01739 -7.01273 -7.00340 -7.00321 -6.99875 -6.99836 -1.10697 -1.03088 -0.97031 -0.93541 -0.90690 -0.82198 -0.79925 -0.77212 -0.73549 -0.72004 -0.68214 -0.67245 -0.62608 -0.59871 -0.59286 -0.54801 -0.53509 -0.52217 -0.49785 -0.48066 -0.47740 -0.46086 -0.45318 -0.43732 -0.42698 -0.42056 -0.41148 -0.40750 -0.39625 -0.38336 -0.37725 -0.36853 -0.36195 -0.35911 -0.33782 -0.32232 -0.32054 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-0.19852 0.92696 -0.28458 0.19123 -0.32334 -0.00059 0.01767 0.02546 0.01353 -0.00378 0.00933 -0.00776 -0.06026 -0.04657 -0.01257 -0.01442 0.02697 -0.02320 -0.03453 0.00926 -0.01070 -0.03599 -0.04748 -0.02213 -0.00141 -0.00982 -0.03736 -0.08449 -0.00174 -0.01196 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22403 0.97409 1.01217 1.08564 0.92580 1.78728 1.80128 1.79866 0.22885 0.22773 0.22794 0.72309 0.90123 0.86808 0.66584 0.94599 0.88630 0.74383 1.22402 0.97462 1.01031 1.08832 0.92916 1.79546 1.80258 1.78948 0.22783 0.22786 0.22832 0.83109 0.91544 0.75467 0.82082 0.97992 0.71096 1.13226 0.85948 0.94366 0.89647 1.10468 1.25251 1.11092 0.26395 0.49548 0.36193 1.13246 0.85927 0.96245 0.88041 1.28624 1.09720 1.01658 0.46059 0.41721 0.20917 1.13275 0.85882 0.99478 0.93003 1.04607 0.99373 1.25054 0.24688 0.35937 0.39744 1.15943 0.83072 0.84667 0.72936 0.97333 1.11065 0.92640 0.16216 0.40491 0.04312 1.15909 0.83115 0.82132 0.74830 0.96358 1.15236 1.01779 0.13038 0.44691 0.20849 1.16044 0.82967 0.95599 0.84711 1.05887 0.79458 0.84705 0.11299 0.23843 0.10702 1.17432 0.81413 0.75644 0.30057 0.78613 0.87082 0.93137 -0.08372 0.21923 -0.19752 1.17430 0.81425 0.73790 0.62123 0.80386 0.91363 0.92931 0.07526 0.11627 0.13859 1.17443 0.81445 0.79293 0.11275 0.84569 0.79979 0.86143 0.07351 0.15043 0.03120 1.17442 0.81402 0.77202 0.30834 0.90945 0.81022 0.81807 0.03133 0.19310 0.05741 1.17431 0.81407 0.74640 0.55456 0.90761 0.80619 0.92380 0.04881 0.24155 0.16357 1.17444 0.81415 0.73522 0.76485 0.77138 0.90404 0.91651 0.12866 0.13998 0.22218 1.17436 0.81410 0.75388 0.53933 0.89572 0.78127 0.94566 0.01285 0.24563 0.12517 1.17445 0.81402 0.74519 0.64653 0.87576 0.84888 0.82325 -0.03918 0.24547 -0.03491 1.17438 0.81411 0.75447 0.52393 0.95428 0.77051 0.89099 0.16112 0.22340 -0.04730 0.50304 0.22263 0.50373 0.21612 0.47764 0.16138 0.51057 0.23251 0.50885 0.21183 0.50835 0.19710 0.50902 0.22811 0.51063 0.22839 0.44702 0.16802 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl O O O N N N C C C C C C C C C H H H H H H H H H -0.027832 -0.054673 -0.421334 -0.321575 -0.210410 -0.186748 -0.479358 0.047863 0.428244 -0.324593 0.343379 0.111614 -0.380860 -0.571421 -0.287961 -0.099471 -0.219890 0.274325 0.280147 0.360979 0.256914 0.279318 0.294543 0.262875 0.260971 0.384956 0.00000 5.27357573e-02 -2.99357615e-03 3.26173728e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1340 -0.0076 0.8291 0.8399 -125.4579 -112.3033 -125.0632 -0.5032 4.9590 -0.5224 -4.5164 8.6382 -4.1217 -0.5032 4.9590 -0.5224 -113.3396 -9.1958 -25.5394 13.3173 0.2951 -38.6752 -25.2809 -5.6949 -6.9271 -1.2433 -8735.6224 -191.4856 -1798.6824 -63.4254 1031.5806 14.4701 55.4843 684.9761 52.9902 -1413.6419 -1844.0680 -323.0603 16.6464 243.8080 2.0721 0 -1657.2877957 5.872E-9 4.242E-5 -3.3578687,6.4222688,-3.0644002,-0.3741209,3.6869087,-0.3883563 C01 [X(C9H9Cl2N3O3)] 0.0527358 -0.0029936 0.3261737 @ -0.000034806 0.000003529 0.000011803 0.000020254 0.000002120 -0.000003258 -0.000057685 0.000010171 0.000055096 -0.000076516 0.000048616 0.000130869 0.000043890 -0.000029819 -0.000014767 -0.000052727 -0.000037781 -0.000026013 0.000008352 -0.000071907 0.000053762 -0.000000322 0.000041257 -0.000015024 0.000000861 0.000039574 -0.000064960 -0.000017845 -0.000007311 0.000062535 0.000081401 0.000027324 -0.000145443 0.000026145 -0.000014766 -0.000032210 0.000011289 -0.000016080 0.000075492 0.000081016 0.000011063 -0.000045168 0.000037177 0.000025526 -0.000059527 -0.000002324 0.000018015 -0.000054171 -0.000070433 -0.000018167 0.000088553 0.000014605 -0.000001522 -0.000015085 -0.000000427 0.000011229 -0.000003184 -0.000042765 0.000014891 -0.000033468 -0.000016202 -0.000000571 -0.000006454 -0.000005521 -0.000010635 -0.000000971 -0.000015897 -0.000002340 0.000008232 -0.000004891 -0.000001250 0.000011506 0.000011090 0.000007367 0.000003166 0.000062280 -0.000048532 0.000018688 269.0205999999999 AuxInfo=1/0/N:17,15,14,10,13,16,9,12,11,1,2,7,8,6,3,4,5/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,13.2,16.1,17.1/rA:26ClClOO1O1NNN2C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;s5s6;s7;s6;s4s6s7;s3s9;s9;s1s10;s12;s2s13;s15s16;s10;s10;s7;s13;s14;s14;s15;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000276064 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H9Cl2N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.0205999999999 0 1 AuxInfo=1/0/N:17,15,14,10,13,16,9,12,11,1,2,7,8,6,3,4,5/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,13.2,16.1,17.1/rA:26ClClOO1O1NNN2C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;s5s6;s7;s6;s4s6s7;s3s9;s9;s1s10;s12;s2s13;s15s16;s10;s10;s7;s13;s14;s14;s15;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24426.inp" -scrdir="/scratch/" chk=000276064-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 000276064 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 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000185 0.000051 0.061137 0.020133 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.792754e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1346.4481161285 204 468 204 71 71 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.0205999999999 AuxInfo=1/0/N:17,15,14,10,13,16,9,12,11,1,2,7,8,6,3,4,5/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,13.2,16.1,17.1/rA:26ClClOO1O1NNN2C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;s5s6;s7;s6;s4s6s7;s3s9;s9;s1s10;s12;s2s13;s15s16;s10;s10;s7;s13;s14;s14;s15;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.422986 0.000000 7.032424 6.033472 0.000000 4.770766 7.140664 2.585043 0.000000 4.823027 8.177900 6.602263 4.595212 0.000000 4.133855 7.413578 4.524533 2.334230 2.264259 0.000000 6.245266 5.178874 3.080827 2.367090 3.905348 2.361117 0.000000 5.030241 7.090997 5.409454 3.586491 1.269807 1.413408 2.636017 0.000000 7.466597 4.117610 2.508331 3.065305 5.303067 3.762041 1.436756 4.035404 0.000000 2.773451 8.840660 5.303830 2.802663 2.759965 1.481355 3.736407 2.545019 5.059990 0.000000 4.976671 6.491576 3.126821 1.275473 3.560862 1.441885 1.365976 2.426933 2.541211 2.538113 0.000000 7.769957 4.657302 1.381705 3.139643 6.422510 4.585882 2.553969 5.161539 1.435039 5.663784 3.181527 0.000000 8.650877 2.784213 3.771993 4.412086 5.802363 4.704427 2.407551 4.600250 1.421399 6.108657 3.712706 2.468670 0.000000 1.880167 9.646900 5.580422 3.376227 3.492262 2.490495 4.492785 3.409897 5.742505 1.538563 3.320678 6.157400 6.889296 0.000000 9.169344 4.102364 2.376019 4.518158 7.707896 5.970237 3.808609 6.439181 2.449127 7.077194 4.580600 1.420401 2.806471 7.567072 0.000000 9.899525 1.821714 4.212210 5.456860 7.197531 6.050168 3.709778 5.996981 2.446549 7.420288 4.950360 2.835626 1.400091 8.149580 2.418259 0.000000 10.152290 2.802170 3.688926 5.523083 8.063057 6.607521 4.279792 6.812147 2.848972 7.861358 5.324780 2.474959 2.449614 8.467113 1.405024 1.410139 0.000000 2.948640 9.339931 6.316318 3.809140 2.362670 2.090512 4.418605 2.626428 5.800805 1.103191 3.381382 6.557284 6.696801 2.181313 7.952885 8.054690 8.629126 0.000000 2.957055 8.981623 5.056954 2.480027 3.713221 2.101296 3.958557 3.352069 5.121121 1.100549 2.650048 5.541850 6.252126 2.177652 6.925907 7.486442 7.799804 1.807883 0.000000 6.472587 5.105263 4.071701 3.217898 3.312385 2.407053 1.030127 2.088280 2.103031 3.886751 2.015605 3.419791 2.526600 4.689807 4.537823 3.916407 4.758977 4.356702 4.320084 0.000000 8.701165 2.901506 4.680643 4.842962 5.292920 4.608241 2.593923 4.196814 2.184250 6.060930 3.915290 3.462502 1.095499 6.934433 3.901888 2.165466 3.437753 6.486203 6.325418 2.274097 0.000000 2.426905 9.754596 6.137569 4.117534 3.147940 2.800288 4.746994 3.288095 6.042368 2.207322 3.790739 6.587337 7.070720 1.099337 7.975123 8.357054 8.776525 2.534416 3.108681 4.747120 7.010714 0.000000 2.426993 9.421267 4.836707 2.929571 4.263743 2.812450 4.330203 3.900898 5.401043 2.200337 3.159815 5.583933 6.659719 1.098869 6.958106 7.819405 7.970313 3.106864 2.513994 4.723652 6.871195 1.818076 0.000000 9.560752 4.979779 2.533863 4.979307 8.567564 6.699928 4.691834 7.306493 3.425612 7.678392 5.274785 2.148609 3.899642 8.057080 1.093483 3.420428 2.178131 8.619294 7.437991 5.499990 4.995103 8.528695 7.338525 0.000000 11.204282 2.943717 4.552704 6.551347 9.136254 7.700069 5.372241 7.890986 3.942091 8.944481 6.408314 3.463552 3.440281 9.531662 2.177326 2.182334 1.093124 9.717862 8.856556 5.826309 4.339213 9.842339 9.000660 2.524650 0.000000 6.072935 6.550044 1.020878 1.600056 5.885148 3.707508 2.722363 4.750419 2.639045 4.349891 2.364602 1.999820 4.035482 4.669778 3.240499 4.747010 4.454151 5.377319 4.050960 3.736872 4.783980 5.312650 3.967069 3.509430 5.393837 0.000000 C9H9Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.0205999999999 AuxInfo=1/0/N:17,15,14,10,13,16,9,12,11,1,2,7,8,6,3,4,5/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,13.2,16.1,17.1/rA:26ClClOO1O1NNN2C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;s5s6;s7;s6;s4s6s7;s3s9;s9;s1s10;s12;s2s13;s15s16;s10;s10;s7;s13;s14;s14;s15;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8456105 0.1392080 0.1209850 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= 8256 NPrTT= 41423 LenC2= 6889 LenP2D= 22177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.27D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 185 185 185 185 185 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1656.91414141671 -1656.90287385765 0.011267559060 -1656.88791683386 0.014957023795 -1655.20446583773 1.683450996125 -1655.20456663679 -0.000100799058 -1653.79933727308 1.405229363714 -1655.42506360412 -1.625726331039 -1639.54065756868 15.884406035440 -1654.52236409845 -14.981706529778 -1657.12259489481 -2.600230796355 -1657.18661047333 -0.064015578519 -1657.24592502023 -0.059314546905 -1657.27452428771 -0.028599267473 -1657.28633275065 -0.011808462943 -1657.28744921946 -0.001116468814 -1657.28774340897 -0.000294189510 -1657.28775044104 -0.000007032064 -1657.28775908208 -0.000008641042 -1657.28776176196 -0.000002679876 -1657.28776287658 -0.000001114626 -1657.28776311422 -0.000000237635 -1657.28776312459 -0.000000010369 -1657.28776312757 -0.000000002982 -1657.28776312771 -0.000000000144 -1657.28776312768 0.000000000031 -1657.28776313 25 1.651479205658e+03 -6.601336057888e+03 1.946120972974e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078195. IVT= 146230 IEndB= 146230 NGot= 402653184 MDV= 183882450 LenX= 183882450 LenY= 183840393 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= 20910 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939955. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.17D-14 1.23D-09 XBig12= 8.13D+02 1.81D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.17D-14 1.23D-09 XBig12= 3.18D+02 4.62D+00. 78 vectors produced by pass 2 Test12= 1.17D-14 1.23D-09 XBig12= 1.87D+00 1.70D-01. 78 vectors produced by pass 3 Test12= 1.17D-14 1.23D-09 XBig12= 2.27D-03 4.83D-03. 71 vectors produced by pass 4 Test12= 1.17D-14 1.23D-09 XBig12= 5.42D-07 6.09D-05. 17 vectors produced by pass 5 Test12= 1.17D-14 1.23D-09 XBig12= 4.33D-11 7.52D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.23D-09 XBig12= 7.74D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 402 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.930 5.430 167.196 8.293 -2.735 69.312 463.236 14.496 408.414 21.376 -20.176 109.759 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1431S 2018-03-19T17:06:20.000+01:00 -100.71253 -100.70808 -18.84310 -18.80409 -18.78309 -14.17033 -14.12560 -14.09263 -10.09362 -9.99352 -9.98992 -9.98348 -9.98284 -9.97817 -9.94292 -9.93416 -9.92671 -9.19152 -9.18666 -7.01740 -7.01271 -7.00341 -7.00322 -6.99873 -6.99834 -1.10697 -1.03088 -0.97031 -0.93541 -0.90690 -0.82198 -0.79925 -0.77212 -0.73549 -0.72004 -0.68214 -0.67245 -0.62608 -0.59871 -0.59286 -0.54802 -0.53509 -0.52217 -0.49785 -0.48066 -0.47740 -0.46086 -0.45318 -0.43732 -0.42699 -0.42057 -0.41148 -0.40750 -0.39625 -0.38336 -0.37725 -0.36853 -0.36195 -0.35911 -0.33782 -0.32233 -0.32055 -0.29694 -0.27985 -0.27647 -0.27284 -0.27052 -0.27040 -0.24504 -0.24076 -0.20426 -0.16165 -0.07881 -0.05567 -0.04712 -0.03132 -0.02568 0.03200 0.04632 0.05907 0.06608 0.07203 0.08161 0.08959 0.11369 0.12401 0.12716 0.13798 0.14925 0.15792 0.16353 0.16755 0.18531 0.18753 0.19414 0.21071 0.21150 0.21958 0.23850 0.24970 0.25265 0.25827 0.27512 0.28028 0.29195 0.31066 0.31168 0.31888 0.33339 0.34383 0.34726 0.35027 0.35192 0.36103 0.37770 0.38146 0.38299 0.39369 0.39825 0.40658 0.41320 0.42464 0.44479 0.46406 0.47718 0.48767 0.48892 0.50660 0.53021 0.53862 0.57023 0.58538 0.59205 0.59848 0.60995 0.61273 0.62855 0.64977 0.65824 0.68174 0.68609 0.68889 0.70720 0.71002 0.72129 0.73277 0.75923 0.77526 0.79288 0.79987 0.84843 0.85522 0.86605 0.89371 0.90044 0.92288 0.93162 0.95221 0.95904 0.99505 1.00701 1.04551 1.05516 1.06276 1.07406 1.09087 1.12643 1.13823 1.15509 1.17734 1.20539 1.25210 1.27959 1.37935 1.41004 1.44472 1.62502 1.65856 1.75104 5.86632 5.88704 5.88820 5.89737 5.90070 5.90247 8.64228 8.80373 22.23433 22.33172 22.44975 22.49506 22.55870 22.56334 22.60955 22.65073 22.74533 31.26189 31.40666 31.46014 41.45548 41.49344 41.54506 217.51666 217.70652 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl O O O N N N C C C C C C C C C H H H H H H H H H -0.027832 -0.054686 -0.421322 -0.321562 -0.210394 -0.186793 -0.479341 0.047853 0.428363 -0.324490 0.343297 0.111480 -0.380870 -0.571399 -0.287942 -0.099466 -0.219899 0.274297 0.280145 0.360984 0.256922 0.279312 0.294521 0.262884 0.260984 0.384955 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O O N N N C C C C C C C C C -0.027832 -0.054686 -0.036367 -0.321562 -0.210394 -0.186793 -0.118357 0.047853 0.428363 0.229952 0.343297 0.111480 -0.123948 0.002433 -0.025058 -0.099466 0.041085 0.00000 -1.67085477e-02 3.29126369e-01 -2.40782665e-02 2.70929776e+02 5.42958297e+00 1.67196017e+02 8.29335848e+00 -2.73545587e+00 6.93117883e+01 -6.0055 -0.0031 -0.0029 -0.0024 2.6398 4.4684 15.7431 24.1572 45.5664 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6210 24.0757 45.5339 54.8008 81.8873 99.4512 118.2901 134.4395 179.8620 208.2610 226.6978 248.3354 270.0813 311.4009 331.0600 348.5261 365.0099 375.3440 441.4078 459.0826 490.5481 500.3884 555.3777 621.1582 634.8372 670.0096 698.2885 703.0745 743.1632 754.3443 790.1020 792.2499 813.5277 843.7707 858.8195 863.6653 886.8259 929.5603 945.7061 1037.8616 1051.9886 1082.5905 1090.7946 1122.3976 1202.4744 1226.9596 1236.5540 1243.3711 1265.4974 1277.7907 1326.5649 1357.1265 1362.5614 1389.3614 1393.6899 1437.8846 1442.4525 1455.8221 1479.6498 1538.9820 1581.8930 1598.1178 1644.2763 2974.9289 3046.7199 3070.1883 3121.5179 3144.8093 3159.2897 3166.5457 3185.9957 3418.0949 9.7713 7.3873 8.8228 3.0699 6.1409 10.7168 10.0380 7.8349 9.6439 6.6741 8.0794 6.6483 7.4466 8.6611 6.1563 3.8053 10.1975 6.5184 7.8797 3.4887 7.0718 7.0937 4.3680 8.1219 7.8839 6.5494 3.8616 6.2125 2.0553 3.9438 1.2904 2.4734 1.4277 3.0601 1.4848 1.5126 3.0317 3.1532 1.3328 2.0181 2.7527 3.1717 2.3200 1.6003 1.7957 1.9527 2.4058 1.8629 1.1750 2.0309 1.2610 1.7375 1.8113 6.9580 6.0481 1.4979 1.2596 1.0944 3.0519 2.2932 4.2959 6.9273 5.3991 1.0741 1.0595 1.0558 1.1047 1.0926 1.1128 1.0885 1.0978 1.0759 0.0014 0.0025 0.0108 0.0054 0.0243 0.0625 0.0828 0.0834 0.1838 0.1706 0.2446 0.2416 0.3200 0.4948 0.3975 0.2723 0.8005 0.5411 0.9046 0.4332 1.0026 1.0465 0.7938 1.8463 1.8721 1.7323 1.1094 1.8093 0.6688 1.3222 0.4746 0.9147 0.5567 1.2836 0.6452 0.6648 1.4048 1.6053 0.7023 1.2808 1.7949 2.1901 1.6264 1.1878 1.5298 1.7320 2.1674 1.6969 1.1087 1.9537 1.3075 1.8854 1.9813 7.9135 6.9215 1.8247 1.5441 1.3667 3.9367 3.2001 6.3337 10.4240 8.6004 5.6007 5.7946 5.8637 6.3422 6.3667 6.5440 6.4305 6.5654 7.4063 0.0694 0.0384 0.1928 1.9357 0.8349 0.8816 2.3438 6.5397 5.7770 1.8205 1.4763 2.6419 13.0470 0.6555 0.2796 8.7489 3.9615 41.8079 7.9152 9.4593 19.1937 3.6145 3.8587 36.0965 24.3785 5.6456 8.5985 59.1038 4.6774 19.5985 62.7148 122.4232 66.6542 11.0294 29.3874 121.5061 63.4820 114.3258 0.3515 49.9984 7.7651 23.1173 5.1147 34.7090 2.1793 9.1729 31.6403 96.3561 12.2993 21.3946 40.5382 45.3168 23.9793 212.6390 98.3570 94.2273 17.4636 10.3548 147.5021 233.2243 108.4397 75.1017 108.0343 457.9399 1.1747 12.3818 1.7367 1.7684 2.2010 0.6666 2.2469 46.7474 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.05 -0.13 0.22 -0.04 -0.08 0.22 0.09 0.09 -0.25 -0.01 0.10 0.00 0.01 0.05 -0.23 0.00 0.08 -0.09 0.00 0.07 -0.10 0.01 0.06 -0.20 0.01 0.05 -0.06 -0.01 0.10 -0.01 0.00 0.09 -0.06 0.05 0.04 -0.14 -0.01 0.01 0.04 -0.03 -0.17 0.11 0.07 0.00 -0.11 0.00 -0.03 0.07 0.04 -0.04 -0.01 0.01 0.15 -0.18 -0.04 0.26 0.14 -0.01 0.06 -0.15 -0.04 0.01 0.11 0.00 -0.34 -0.03 -0.06 -0.22 0.30 0.10 0.00 -0.17 0.05 -0.07 0.01 0.06 0.08 -0.16 0.12 0.19 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