Gaussian 09 GINC-KIMIK2069 CBGUSER 000040543 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.4714999999999 0 1 AuxInfo=1/0/N:8,9,15,13,7,16,14,12,10,11,3,2,1,6,5,4/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:26ClClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4;s7;s7;s6;s4s5s6;s1s10;s10;s2s13;s12;s3s14s15;s7;s8;s8;s8;s9;s9;s9;s6;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8092.inp" -scrdir="/scratch/" chk=000040543.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000040543 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 13 13 14 15 15 12 14 16 7 11 11 10 11 24 8 9 17 18 19 20 21 22 23 12 13 15 14 25 16 16 26 1.7277 1.7287 1.7289 1.4324 1.3695 1.2249 1.3981 1.3909 1.0173 1.5212 1.521 1.0971 1.0951 1.094 1.0959 1.0942 1.0953 1.0955 1.3949 1.3948 1.3949 1.3949 1.0804 1.3949 1.3949 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 7 10 10 11 4 4 4 8 8 9 7 7 7 18 18 19 7 7 7 21 21 22 6 6 12 4 4 5 1 1 10 10 10 14 2 2 13 12 12 16 3 3 14 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 11 24 24 8 9 17 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 12 13 13 5 6 6 10 15 15 14 25 25 13 16 16 16 26 26 14 15 15 116.0392 128.5051 115.6361 115.8588 109.2114 109.2257 108.7427 111.8785 109.8116 107.9125 110.8456 112.5115 110.874 107.2166 108.3632 106.8225 111.4335 110.3512 110.8689 108.6414 108.7391 106.658 121.4266 118.5712 120.002 123.5505 109.2013 127.2482 121.4995 118.4993 120.0011 119.9963 123.791 116.2127 117.8441 122.1511 120.0048 120.0012 119.9376 120.0612 122.1787 117.8266 119.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 11 11 24 24 10 10 24 24 4 4 4 9 9 9 17 17 17 4 4 4 8 8 8 17 17 17 6 6 13 13 6 6 12 12 1 1 10 10 10 10 25 25 2 2 13 13 12 12 26 26 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 11 11 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 8 9 17 5 6 12 13 12 13 4 5 4 5 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 15 1 15 14 25 14 25 16 26 16 26 2 16 2 16 3 15 3 15 3 14 3 14 58.6698 -178.6843 -61.1485 30.0008 -150.0372 -179.8211 -0.0044 0.1099 179.9266 -179.9939 -0.0337 0.0752 -179.9645 173.7216 -66.2353 53.3244 52.6772 172.7203 -67.72 -67.1212 52.9219 172.4817 178.7877 57.9992 -59.9457 -60.1762 179.0353 61.0905 60.7302 -60.0583 -178.0032 -0.1329 179.824 -179.947 0.0099 -179.8198 0.171 -0.0005 179.9904 179.9441 -0.0206 -0.0141 -179.9788 -179.9998 -0.0047 0.0087 -179.9962 -0.0658 179.9953 179.9394 0.0005 -179.9326 0.009 0.032 179.9736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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= 40266 LenC2= 6895 LenP2D= 21693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.19D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00375 0.00467 0.00673 0.01601 0.01733 0.01771 0.02002 0.02029 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02158 0.02196 0.04050 0.05131 0.05590 0.05637 0.05751 0.05772 0.06978 0.07940 0.15229 0.15763 0.15976 0.16000 0.16000 0.16000 0.16011 0.16066 0.16203 0.16972 0.19493 0.20271 0.22781 0.23586 0.24468 0.24882 0.24996 0.25000 0.25005 0.25295 0.26028 0.29027 0.30517 0.30811 0.32086 0.32653 0.34001 0.34149 0.34194 0.34248 0.34299 0.34386 0.34755 0.35047 0.35625 0.37714 0.39172 0.42682 0.42967 0.44852 0.45393 0.46345 0.46462 0.47238 0.50619 0.51225 0.55345 0.91402 RFO step: Lambda=-4.17925491D-07. 1 2 3 0.00195883 0.00000378 0.00000000 0.00000261 0.00000023 0.00000023 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 A42 A43 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 3.45555 3.41668 3.41476 2.85487 2.63802 2.37528 2.65968 2.63276 1.93662 2.89960 2.89042 2.08973 2.08897 2.08414 2.08706 2.08777 2.08479 2.08652 2.68811 2.68475 2.64860 2.65712 2.06352 2.66646 2.66562 2.06435 2.02965 2.21901 2.04395 2.02020 1.90060 1.83295 1.86225 1.99280 1.92249 1.94561 1.91586 1.93567 1.93004 1.88575 1.89024 1.90515 1.91529 1.93622 1.93248 1.89279 1.89165 1.89435 2.08234 2.14912 2.05172 2.18847 1.87913 2.21557 2.08132 2.06581 2.13605 2.09914 2.07584 2.10820 2.05893 2.10989 2.11436 2.08066 2.10376 2.09877 2.12962 2.06913 2.08444 1.42618 -2.71567 -0.64850 0.03994 -3.10862 3.13806 -0.00481 0.00426 -3.13861 -3.12906 0.00542 0.00483 3.13931 3.11820 -1.08248 1.03364 1.07620 -3.12447 -1.00836 -1.12842 0.95410 3.07021 3.11246 1.02122 -1.08326 -1.09010 3.10185 0.99737 1.10240 -0.98883 -3.09332 -0.00177 3.14006 3.14103 -0.00032 -3.13978 0.00296 0.00056 -3.13989 -3.14154 0.00037 -0.00019 -3.14146 3.14105 -0.00030 -0.00171 3.14013 -0.00022 -3.14156 3.14112 -0.00022 -3.14089 0.00046 0.00038 -3.14145 -0.00010 0.00005 0.00010 -0.00019 0.00010 0.00015 0.00006 -0.00004 -0.00004 0.00004 0.00004 0.00000 -0.00004 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00011 -0.00007 -0.00006 -0.00011 -0.00001 -0.00002 -0.00010 0.00001 0.00001 0.00006 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00010 0.00011 0.00000 -0.00007 0.00000 0.00007 0.00000 0.00005 -0.00005 0.00001 -0.00005 0.00004 0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00005 0.00003 0.00003 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00033 -0.00011 0.00000 -0.00033 0.00003 0.00013 0.00004 0.00009 0.00001 0.00021 -0.00020 0.00008 0.00006 0.00014 0.00007 0.00008 0.00006 0.00005 0.00017 -0.00018 -0.00003 0.00003 0.00009 0.00024 -0.00008 0.00011 0.00005 -0.00016 0.00020 -0.00003 -0.00009 0.00018 0.00019 0.00005 -0.00015 -0.00015 0.00043 -0.00033 -0.00002 -0.00011 0.00013 -0.00010 -0.00013 0.00001 -0.00008 0.00008 0.00010 0.00003 -0.00018 0.00001 0.00017 -0.00004 0.00003 0.00001 0.00014 0.00018 -0.00032 0.00006 -0.00006 -0.00001 0.00015 -0.00004 -0.00011 0.00029 -0.00017 -0.00012 -0.00006 0.00016 -0.00010 0.00064 0.00076 0.00077 0.00056 0.00029 0.00099 0.00116 -0.00007 0.00010 -0.00081 -0.00109 0.00023 -0.00005 0.00029 0.00023 -0.00013 0.00009 0.00003 -0.00033 0.00038 0.00032 -0.00004 0.00157 0.00156 0.00157 0.00162 0.00160 0.00161 0.00133 0.00131 0.00132 -0.00001 -0.00005 -0.00017 -0.00021 0.00008 0.00028 0.00024 0.00044 0.00002 0.00004 0.00006 0.00008 -0.00019 -0.00014 -0.00039 -0.00034 0.00001 0.00004 -0.00004 -0.00002 0.00009 0.00006 0.00006 0.00003 -0.00022 0.00016 0.00026 -0.00035 0.00013 0.00012 0.00013 -0.00016 -0.00008 0.00002 0.00033 -0.00006 -0.00019 -0.00003 -0.00008 -0.00008 -0.00009 -0.00006 0.00022 -0.00005 -0.00003 -0.00019 -0.00007 -0.00012 -0.00015 -0.00003 0.00002 0.00026 -0.00009 -0.00016 -0.00037 0.00012 -0.00015 0.00018 -0.00021 0.00039 -0.00026 -0.00011 0.00004 0.00007 0.00013 0.00014 0.00003 0.00025 0.00008 -0.00010 -0.00026 -0.00003 -0.00024 0.00031 -0.00006 -0.00015 -0.00004 0.00019 -0.00002 0.00008 -0.00007 0.00005 -0.00027 0.00022 0.00003 -0.00004 0.00001 0.00000 0.00004 -0.00005 -0.00012 0.00005 0.00006 0.00154 0.00162 0.00206 -0.00255 -0.00262 0.00152 0.00178 0.00051 0.00077 -0.00077 -0.00084 0.00023 0.00016 0.00113 0.00099 0.00112 0.00112 0.00097 0.00110 0.00062 0.00048 0.00061 0.00292 0.00286 0.00267 0.00265 0.00259 0.00240 0.00284 0.00278 0.00259 0.00031 0.00047 0.00006 0.00023 -0.00035 -0.00076 -0.00010 -0.00050 -0.00001 0.00004 -0.00017 -0.00012 0.00008 -0.00009 0.00049 0.00032 -0.00014 -0.00002 0.00004 0.00016 0.00009 -0.00003 0.00005 -0.00007 -0.00054 0.00004 0.00026 -0.00067 0.00017 0.00025 0.00018 -0.00007 -0.00007 0.00023 0.00013 0.00002 -0.00012 0.00011 -0.00001 0.00000 -0.00003 -0.00001 0.00039 -0.00023 -0.00006 -0.00016 0.00003 0.00012 -0.00023 0.00008 0.00007 0.00010 0.00011 -0.00019 -0.00045 0.00030 0.00004 0.00024 -0.00036 0.00024 0.00017 -0.00044 0.00002 -0.00003 0.00026 0.00004 -0.00010 0.00026 0.00000 -0.00002 -0.00016 0.00001 -0.00043 0.00032 0.00011 -0.00019 -0.00001 0.00020 0.00012 0.00026 -0.00039 0.00011 -0.00033 0.00022 0.00018 -0.00008 -0.00009 0.00030 -0.00013 -0.00016 -0.00018 0.00021 -0.00004 0.00218 0.00239 0.00282 -0.00199 -0.00233 0.00251 0.00294 0.00043 0.00086 -0.00158 -0.00193 0.00047 0.00012 0.00142 0.00121 0.00099 0.00121 0.00100 0.00077 0.00100 0.00079 0.00057 0.00449 0.00442 0.00423 0.00427 0.00419 0.00401 0.00416 0.00409 0.00391 0.00031 0.00043 -0.00010 0.00002 -0.00027 -0.00048 0.00015 -0.00006 0.00001 0.00008 -0.00011 -0.00004 -0.00012 -0.00023 0.00009 -0.00002 -0.00012 0.00002 -0.00001 0.00014 0.00017 0.00003 0.00010 -0.00004 3.45501 3.41672 3.41502 2.85420 2.63819 2.37552 2.65986 2.63268 1.93655 2.89983 2.89055 2.08976 2.08884 2.08425 2.08705 2.08777 2.08476 2.08650 2.68850 2.68452 2.64854 2.65696 2.06355 2.66658 2.66539 2.06443 2.02972 2.21911 2.04406 2.02001 1.90014 1.83325 1.86229 1.99304 1.92213 1.94585 1.91603 1.93524 1.93005 1.88571 1.89050 1.90520 1.91519 1.93648 1.93248 1.89277 1.89150 1.89436 2.08192 2.14945 2.05182 2.18828 1.87912 2.21576 2.08144 2.06608 2.13567 2.09926 2.07551 2.10842 2.05911 2.10981 2.11427 2.08095 2.10362 2.09861 2.12944 2.06934 2.08440 1.42835 -2.71329 -0.64568 0.03795 -3.11095 3.14056 -0.00188 0.00470 -3.13775 -3.13064 0.00349 0.00529 3.13943 3.11962 -1.08126 1.03463 1.07741 -3.12347 -1.00758 -1.12741 0.95489 3.07078 3.11695 1.02564 -1.07903 -1.08583 3.10604 1.00137 1.10657 -0.98474 -3.08941 -0.00146 3.14049 3.14093 -0.00030 -3.14005 0.00248 0.00071 -3.13995 -3.14153 0.00045 -0.00030 -3.14150 3.14093 -0.00053 -0.00161 3.14011 -0.00034 -3.14154 3.14111 -0.00008 -3.14072 0.00049 0.00048 -3.14149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000041 0.008028 0.001959 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.884797e-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 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 13 13 14 15 15 12 14 16 7 11 11 10 11 24 8 9 17 18 19 20 21 22 23 12 13 15 14 25 16 16 26 1.8286 1.808 1.807 1.5107 1.396 1.2569 1.4074 1.3932 1.0248 1.5344 1.5295 1.1058 1.1054 1.1029 1.1044 1.1048 1.1032 1.1041 1.4225 1.4207 1.4016 1.4061 1.092 1.411 1.4106 1.0924 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 7 10 10 11 4 4 4 8 8 9 7 7 7 18 18 19 7 7 7 21 21 22 6 6 12 4 4 5 1 1 10 10 10 14 2 2 13 12 12 16 3 3 14 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 11 24 24 8 9 17 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 12 13 13 5 6 6 10 15 15 14 25 25 13 16 16 16 26 26 14 15 15 116.2904 127.1399 117.1099 115.7488 108.8961 105.0205 106.6988 114.1791 110.1506 111.4753 109.7708 110.906 110.583 108.0454 108.303 109.1573 109.7381 110.9372 110.7229 108.4489 108.3837 108.5383 119.3095 123.1358 117.5547 125.39 107.666 126.9426 119.2508 118.3623 122.3869 120.2721 118.9369 120.791 117.9682 120.8879 121.1439 119.2128 120.5363 120.2509 122.018 118.5524 119.4296 -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 = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 11 11 11 7 7 11 11 24 24 10 10 24 24 4 4 4 9 9 9 17 17 17 4 4 4 8 8 8 17 17 17 6 6 13 13 6 6 12 12 1 1 10 10 10 10 25 25 2 2 13 13 12 12 26 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 11 11 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 8 9 17 5 6 12 13 12 13 4 5 4 5 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 15 1 15 14 25 14 25 16 26 16 26 2 16 2 16 3 15 3 15 3 14 3 81.7138 -155.5966 -37.1566 2.2886 -178.1108 179.7974 -0.2759 0.2442 -179.829 -179.2819 0.3107 0.2765 179.8691 178.6595 -62.0213 59.2232 61.6616 -179.0191 -57.7746 -64.6534 54.6658 175.9103 178.3306 58.5117 -62.0664 -62.4581 177.723 57.1449 63.1631 -56.6559 -177.234 -0.1014 179.9125 179.9678 -0.0184 -179.896 0.1696 0.0319 -179.9025 -179.997 0.0214 -0.0107 -179.9923 179.969 -0.0171 -0.0979 179.9161 -0.0126 -179.9984 179.973 -0.0128 -179.96 0.0263 0.0217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.4714999999999 AuxInfo=1/0/N:8,9,15,13,7,16,14,12,10,11,3,2,1,6,5,4/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:26ClClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4;s7;s7;s6;s4s5s6;s1s10;s10;s2s13;s12;s3s14s15;s7;s8;s8;s8;s9;s9;s9;s6;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.245284 0.000000 5.352532 3.235611 0.000000 4.853038 6.746547 8.095723 0.000000 5.354130 4.822788 6.852880 2.286948 0.000000 3.039514 5.076092 5.915949 2.250184 2.344624 0.000000 6.165106 7.495642 9.170894 1.432383 2.753190 3.513093 0.000000 6.347682 7.337611 9.027946 2.408247 3.059121 3.821048 1.521175 0.000000 6.867130 8.960450 10.458504 2.408341 4.218261 4.608743 1.521032 2.520299 0.000000 2.729307 3.987100 4.517937 3.612958 3.005060 1.398075 4.798135 4.913876 5.981328 0.000000 4.408233 5.377069 6.861257 1.369549 1.224851 1.390916 2.376915 2.856803 3.678860 2.512095 0.000000 1.727712 4.517659 3.987146 4.656828 4.387282 2.435983 5.921103 6.006190 6.951121 1.394898 3.760426 0.000000 4.019774 2.680821 4.026827 4.264578 2.831812 2.401136 5.231635 5.238929 6.596196 1.394839 2.934298 2.416007 0.000000 4.517060 1.728700 2.739268 5.652703 4.150448 3.681840 6.614847 6.532656 7.986632 2.415961 4.328997 2.789714 1.394925 0.000000 2.688979 4.026309 2.680680 5.954211 5.334367 3.704693 7.172587 7.162714 8.282200 2.416056 4.926572 1.394908 2.789837 2.415992 0.000000 3.992528 2.738761 1.728864 6.370784 5.238804 4.187625 7.469614 7.389558 8.736697 2.789842 5.154748 2.416035 2.416161 1.394950 1.394872 0.000000 6.848289 7.384115 9.374031 2.065255 2.589466 3.986308 1.097113 2.156132 2.131593 5.161442 2.655817 6.404423 5.353123 6.711814 7.576890 7.708830 0.000000 7.409569 8.175273 10.006643 3.362110 3.940332 4.913554 2.167668 1.095097 2.725219 5.987649 3.894542 7.085893 6.231971 7.495465 8.219217 8.398930 2.549930 0.000000 6.273888 6.422986 8.301022 2.750239 2.509360 3.615018 2.187471 1.093973 3.482485 4.473516 2.647031 5.651169 4.547782 5.768566 6.673136 6.723199 2.484680 1.762157 0.000000 5.814132 7.554683 8.881385 2.627199 3.620005 3.713568 2.168616 1.095879 2.843863 4.784290 3.117841 5.682693 5.322721 6.570974 6.865894 7.251425 3.069829 1.776610 1.758308 0.000000 7.892652 9.639319 11.316149 3.368274 4.871273 5.558724 2.174186 2.790820 1.094176 6.898033 4.527283 7.920394 7.402926 8.784924 9.225217 9.608679 2.487443 2.545661 3.767169 3.242439 0.000000 7.014288 9.247877 10.708215 2.654414 4.513045 4.838633 2.161507 3.470056 1.095337 6.218821 3.948346 7.157980 6.865014 8.255134 8.500315 8.983974 2.467620 3.746168 4.322060 3.823845 1.778529 0.000000 6.482077 9.284071 10.482892 2.677459 4.739504 4.630235 2.168134 2.790076 1.095494 6.002491 3.980853 6.800522 6.797631 8.161130 8.163569 8.764881 3.054541 3.065150 3.823970 2.674455 1.779745 1.757218 0.000000 2.539114 5.972784 6.428560 2.316074 3.195191 1.017261 3.652836 4.041616 4.457690 2.054283 2.050297 2.580005 3.296214 4.466165 3.967152 4.731163 4.317696 5.118920 4.081814 3.728434 5.477595 4.640710 4.270916 0.000000 4.915884 2.737293 4.847399 4.030921 2.130593 2.684682 4.780633 4.790579 6.230526 2.188365 2.664715 3.418749 1.080357 2.108151 3.868490 3.368057 4.718510 5.702279 4.004204 5.083057 6.938593 6.516539 6.587073 3.690730 0.000000 2.821605 4.894589 2.809019 6.811506 6.375062 4.587229 8.065019 8.050956 9.087536 3.401730 5.881533 2.155144 3.877931 3.402529 1.088095 2.156428 8.534266 9.108405 7.618596 7.660510 10.056160 9.287644 8.877917 4.674451 4.956457 0.000000 0.6309602 0.1871380 0.1488235 -14.06109 -10.06586 -9.98489 -9.98352 -9.97921 -9.97880 -9.96728 -9.94051 -9.92512 -9.89440 -9.89064 -9.21849 -9.20010 -9.19937 -7.04379 -7.03019 -7.03002 -7.02577 -7.02506 -7.01189 -7.01125 -7.01123 -7.01040 -1.04776 -0.96224 -0.90629 -0.86254 -0.84170 -0.80956 -0.77401 -0.73728 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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|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 -100.73759 -100.71932 -100.71865 -18.80786 -18.76458 -14.06109 -10.06586 -9.98489 -9.98352 -9.97921 -9.97880 -9.96728 -9.94051 -9.92512 -9.89440 -9.89064 -9.21849 -9.20010 -9.19937 -7.04379 -7.03019 -7.03002 -7.02577 -7.02506 -7.01189 -7.01125 -7.01123 -7.01040 -1.04776 -0.96224 -0.90629 -0.86254 -0.84170 -0.80956 -0.77401 -0.73728 -0.69945 -0.67791 -0.63848 -0.62028 -0.59340 -0.55948 -0.54382 -0.50972 -0.49728 -0.46929 -0.45442 -0.44852 -0.42979 -0.42051 -0.41768 -0.40983 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0.00258 -0.01172 -0.00150 0.01353 -0.00180 -0.00234 -0.00241 0.03967 0.00203 -0.03591 -0.02285 -0.00024 0.00745 -0.02339 0.00054 -0.00177 -0.00196 -0.00400 -0.25557 0.00213 -0.11197 0.15372 0.01033 0.11088 0.01269 -0.02231 0.08143 0.00234 -0.44885 -0.23798 -0.57539 0.11232 -0.02733 0.04839 0.03983 -0.04715 0.00061 -0.37675 -0.20846 -0.22546 -0.25059 -0.17642 -0.27523 -0.32399 0.15849 -1.08955 1.19142 -0.61600 -1.40078 -0.19828 -0.37916 -0.16356 2.17115 0.47800 1.04779 -0.73432 -0.14020 -0.13751 1.07435 0.09279 0.56601 -0.04713 -0.18344 -0.09397 -0.78873 -0.11083 -0.53308 0.45802 -0.17604 0.54093 0.07528 -1.43724 0.13027 -0.15517 2.30325 -2.00894 -0.37842 -0.21079 -0.32073 0.07364 -0.22353 1.01631 1.00835 -0.40680 0.25113 0.11988 0.52792 -0.24123 -0.05019 0.82431 0.57627 0.19953 -0.47314 0.12168 -0.07585 -0.99108 -0.61850 -0.62757 -0.05214 -0.46701 0.00429 2.04016 -1.50699 0.74519 0.80759 0.70760 0.56300 0.11280 0.03298 0.44418 -0.02315 1.41101 1.60196 -0.20290 0.38441 -3.40546 2.12469 0.08755 0.16534 -0.16823 -0.00091 -0.03317 -0.00096 -0.01224 -0.00178 -0.07035 0.01732 0.09860 0.09097 -0.34881 -0.14075 0.07922 -0.08311 -0.03563 0.00086 -0.01061 -0.20667 0.00365 -0.00972 0.00648 0.04740 0.10653 -0.05406 -0.00929 -0.00436 -0.07292 -0.02792 0.01201 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|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 1.22404 0.97455 1.00952 1.08886 0.92841 1.80118 1.78479 1.80279 0.22688 0.22818 0.22743 0.90925 0.70167 0.92297 0.89270 0.55976 0.95992 0.74382 1.22403 0.97462 1.00948 1.09243 0.91744 1.80216 1.78408 1.80232 0.22678 0.22832 0.22748 0.92267 0.69192 0.91662 0.89146 0.54828 0.95444 0.74382 1.22403 0.97452 1.00971 1.09108 0.91909 1.78267 1.80367 1.80229 0.22843 0.22671 0.22752 0.67402 0.94136 0.91602 0.51819 0.92831 0.95428 1.13223 0.85944 0.93949 0.87949 0.98848 1.22096 1.26587 0.14225 0.39424 0.45849 1.13244 0.85924 0.97024 0.84441 1.30044 1.05269 1.06058 0.42671 0.20642 0.39020 1.15904 0.83119 0.82020 0.72827 0.96961 1.00278 1.18008 0.11488 0.18026 0.47407 1.17439 0.81414 0.74970 0.49727 0.77069 0.89780 0.90039 -0.00187 0.09350 0.06413 1.17419 0.81431 0.72681 0.67954 0.93922 0.93597 0.86597 0.23938 0.22612 0.11872 1.17420 0.81429 0.72702 0.68374 0.88427 0.91290 0.93734 0.15012 0.18701 0.22815 1.17428 0.81402 0.76654 0.21158 0.83013 0.95051 0.83717 -0.09902 -0.37689 0.17699 1.17440 0.81425 0.79881 0.12352 0.83837 0.87093 0.80045 0.09066 0.10045 0.14129 1.17425 0.81393 0.73583 0.70388 0.94329 0.79908 0.88903 0.22028 -0.06751 0.26793 1.17426 0.81399 0.75006 0.52928 0.92367 0.94608 0.79239 -0.01471 0.12947 0.21507 1.17432 0.81388 0.74113 0.66298 0.94652 0.81193 0.84941 0.01528 -0.09666 0.24462 1.17432 0.81403 0.75102 0.49406 0.91621 0.92992 0.79372 0.02468 0.08413 0.20846 1.17430 0.81394 0.74247 0.63650 0.80173 0.94585 0.86845 -0.06791 -0.00495 0.24126 0.51901 0.25115 0.51208 0.26291 0.51314 0.22533 0.51154 0.26887 0.51174 0.27133 0.51276 0.25122 0.51228 0.26685 0.48721 0.18022 0.50335 0.15999 0.50983 0.21072 -2.9798 -2.2248 -0.9436 3.8366 -106.1271 -116.5009 -115.0072 -3.9233 2.8453 -0.7081 6.4180 -3.9559 -2.4621 -3.9233 2.8453 -0.7081 -239.7652 -5.2995 14.3102 -43.3119 -7.9330 -5.0513 -52.6921 2.5683 1.3880 3.3018 -6459.0239 -1781.1037 -273.1521 -253.1708 25.8939 -106.9584 -1.6654 -2.7458 -2.1488 -1414.2759 -1178.0571 -350.6893 -2.6271 4.7961 -40.6124 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 0 272.4714999999999 AuxInfo=1/0/N:8,9,15,13,7,16,14,12,10,11,3,2,1,6,5,4/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:26ClClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4;s7;s7;s6;s4s5s6;s1s10;s10;s2s13;s12;s3s14s15;s7;s8;s8;s8;s9;s9;s9;s6;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.424272 0.000000 5.537155 3.297310 0.000000 4.776079 6.973283 8.264949 0.000000 5.378097 5.023867 7.038700 2.358189 0.000000 3.027451 5.246391 6.064853 2.251703 2.371887 0.000000 6.285664 7.815706 9.499891 1.510732 2.812854 3.657952 0.000000 6.911664 8.114552 9.911995 2.477525 3.304785 4.319386 1.534402 0.000000 6.824121 9.147315 10.617812 2.412372 4.214401 4.621607 1.529544 2.572248 0.000000 2.812341 4.098322 4.658858 3.622614 3.000700 1.407444 4.947843 5.508644 5.991862 0.000000 4.388805 5.579113 7.032337 1.395980 1.256942 1.393195 2.469670 3.169525 3.673446 2.507920 0.000000 1.828599 4.595681 4.080554 4.659601 4.408288 2.442232 6.098339 6.667105 6.975864 1.422487 3.768274 0.000000 4.122011 2.762349 4.131630 4.375293 2.908819 2.487035 5.447647 5.899153 6.677098 1.420709 3.026238 2.431386 0.000000 4.616463 1.808028 2.821347 5.765146 4.257420 3.758922 6.852663 7.261188 8.075265 2.451436 4.429543 2.787955 1.406086 0.000000 2.782663 4.113896 2.773385 5.990586 5.404767 3.742236 7.386040 7.903178 8.327783 2.474612 4.976080 1.401579 2.831452 2.436539 0.000000 4.101342 2.807012 1.807016 6.459993 5.344185 4.258674 7.714793 8.165166 8.817597 2.852111 5.245228 2.425695 2.453635 1.411030 1.410587 0.000000 6.721286 7.419547 9.383129 2.113118 2.465068 3.889287 1.105839 2.178606 2.191085 5.021201 2.561653 6.286816 5.275533 6.650022 7.483908 7.642581 0.000000 8.000730 8.903010 10.888139 3.441865 4.096817 5.368247 2.173446 1.105434 2.841904 6.540458 4.144257 7.738031 6.833120 8.184652 8.958743 9.158954 2.544809 0.000000 6.801076 7.290853 9.239913 2.750559 2.785880 4.086190 2.185967 1.102880 3.522557 5.079489 2.936138 6.305436 5.267333 6.569159 7.434126 7.550099 2.496609 1.787078 0.000000 6.710456 8.627776 10.135743 2.723415 4.002061 4.478200 2.183045 1.104424 2.824115 5.705952 3.587104 6.703506 6.285161 7.623552 7.976617 8.385541 3.097534 1.791241 1.798758 0.000000 7.921786 9.880712 11.552981 3.392199 4.881094 5.620577 2.168288 2.846272 1.104799 6.963652 4.551791 8.012706 7.534200 8.935592 9.345924 9.761775 2.549258 2.669897 3.848088 3.202950 0.000000 6.632799 9.126568 10.475093 2.642113 4.398011 4.601508 2.182338 3.523839 1.103225 5.924094 3.796864 6.834973 6.650753 8.012198 8.169506 8.695318 2.525371 3.851859 4.352753 3.824680 1.791399 0.000000 6.628831 9.631168 10.849561 2.669836 4.800032 4.784782 2.180321 2.820170 1.104137 6.191625 4.054587 7.026450 7.042242 8.425613 8.415484 9.043425 3.107161 3.187592 3.826938 2.622265 1.791404 1.791868 0.000000 2.486046 6.137323 6.561497 2.298382 3.231696 1.024815 3.808322 4.517678 4.485545 2.084638 2.057124 2.591661 3.383192 4.535819 3.990799 4.789345 4.257845 5.585048 4.487897 4.469319 5.557052 4.418417 4.445817 0.000000 4.982488 2.889124 4.998794 4.116516 2.175330 2.727525 4.933585 5.328639 6.267273 2.170728 2.721906 3.422133 1.091968 2.177485 3.923417 3.444739 4.606958 6.164877 4.626012 5.870238 7.015311 6.308435 6.756594 3.739327 0.000000 2.903224 4.982860 2.897008 6.825294 6.440615 4.612777 8.269416 8.795688 9.117189 3.461093 5.919060 2.171090 3.923849 3.430046 1.092409 2.176171 8.433296 9.871057 8.374297 8.783960 10.166397 8.924151 9.122345 4.679942 5.015809 0.000000 0.6184521 0.1736644 0.1386881 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= 193 193 193 193 193 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 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= 40266 LenC2= 6809 LenP2D= 21265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.88D-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= 191 193 193 193 193 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1971.08735836796 -1971.06225160750 0.025106760459 -1971.30540808546 -0.243156477961 -1971.27652386965 0.028884215811 -1971.43028646893 -0.153762599280 -1971.43539643953 -0.005109970599 -1971.43611234432 -0.000715904785 -1971.43632807440 -0.000215730079 -1971.43633151009 -0.000003435691 -1971.43644798101 -0.000116470920 -1971.43644811957 -0.000000138562 -1971.43644801804 0.000000101533 -1971.43644835134 -0.000000333301 -1971.43644838283 -0.000000031497 -1971.43644838372 -0.000000000884 -1971.43644838381 -0.000000000093 -1971.43644838386 -0.000000000045 -1971.43644838384 0.000000000015 -1971.43644838 18 1.965954937913e+03 -7.480579566350e+03 2.132604984325e+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. -1.17234953e+00 -8.75294355e-01 -3.71233205e-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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.017173648 -0.039836956 -0.000658921 0.014081129 0.034572939 0.000660967 0.038756055 0.006661966 -0.003436417 0.005782572 -0.037715952 0.008800342 0.008486726 0.046074143 0.001254995 -0.007907639 -0.013788869 0.001392531 -0.028812918 0.021410445 -0.009387918 0.001169748 0.003841066 -0.009464215 0.004774192 -0.009976308 0.006369758 -0.023968788 0.016815396 0.005222591 0.012319036 -0.026991223 0.001260980 0.020822278 0.020010632 -0.000856436 0.017685899 0.013010678 -0.001067572 -0.011427332 -0.020078423 -0.000114248 -0.000543599 -0.006269670 -0.000417010 -0.013716354 -0.006742180 0.000955304 0.001946230 0.007200039 0.002835507 -0.005082806 0.001765329 -0.001789695 0.003924288 0.005126280 0.001388573 -0.001720986 -0.006987819 -0.002857480 -0.002836007 0.004436572 -0.002003581 -0.001897440 -0.000250562 0.006337788 -0.000183823 -0.004858099 -0.005066775 -0.005774301 -0.005086260 -0.000235045 -0.011077490 -0.000006271 0.001242918 0.002374980 -0.002336895 -0.000366942 0.046074143 0.013809923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1971.46081888305 -1971.46089456454 -0.000075681488 -1971.46089332185 0.000001242693 -1971.46105208087 -0.000158759018 -1971.46105224182 -0.000000160954 -1971.46105188440 0.000000357419 -1971.46105241845 -0.000000534054 -1971.46105243372 -0.000000015268 -1971.46105243507 -0.000000001346 -1971.46105243515 -0.000000000085 -1971.46105243519 -0.000000000035 -1971.46105243517 0.000000000018 -1971.46105244 12 1.964789624048e+03 -7.409053334113e+03 2.097648863844e+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. (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 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 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561.985310 562.051852 1.964789624048D+03 PT1561.500S Sun May 7 03:22:18 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl Cl O O N C C C C C C C C C C H H H H H H H H H H 0.013273 0.041632 0.034278 -0.280944 -0.243371 -0.460387 0.039866 -0.720211 -0.699037 0.714691 0.246883 -0.480003 -0.259562 -0.163400 -0.190527 -0.151646 0.229835 0.225015 0.261525 0.219588 0.216934 0.236020 0.220876 0.332570 0.336653 0.279451 0.00000 -14.06662 -10.06807 -9.99566 -9.99393 -9.99139 -9.99039 -9.97464 -9.95038 -9.93743 -9.90117 -9.89824 -9.21329 -9.19880 -9.19588 -7.03898 -7.02539 -7.02503 -7.02498 -7.02210 -7.01065 -7.01014 -7.00782 -7.00713 -1.02570 -0.94469 -0.90018 -0.84639 -0.81655 -0.78977 -0.76635 -0.73434 -0.70179 -0.67961 -0.63725 -0.61818 -0.58580 -0.55772 -0.53856 -0.51045 -0.49234 -0.45952 -0.45524 -0.43620 -0.42518 -0.41582 -0.41312 -0.40715 -0.39591 -0.37988 -0.37743 -0.36318 -0.35959 -0.35555 -0.34619 -0.33555 -0.32706 -0.31633 -0.30534 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-0.02731 -0.00008 -0.01125 -0.19879 0.00417 -0.00311 0.01978 0.06002 0.11372 -0.04162 -0.00739 0.00030 -0.07191 -0.03174 -0.01371 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|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 1.22401 0.97486 1.00985 1.08938 0.93450 1.80024 1.78428 1.80282 0.22728 0.22874 0.22773 0.89329 0.68818 0.91966 0.90406 0.61215 0.97637 0.74384 1.22400 0.97488 1.00979 1.09388 0.92212 1.80135 1.78350 1.80242 0.22712 0.22878 0.22771 0.90907 0.67900 0.91519 0.90065 0.58779 0.96732 0.74384 1.22400 0.97483 1.00990 1.09351 0.92162 1.78109 1.80358 1.80260 0.22896 0.22696 0.22770 0.64847 0.93740 0.91751 0.54269 0.94408 0.96910 1.13239 0.85931 0.94783 0.90344 0.96925 1.17219 1.27695 0.17306 0.39463 0.48237 1.13251 0.85919 0.97291 0.85762 1.29146 1.02718 1.06686 0.43757 0.22003 0.40652 1.15906 0.83120 0.81947 0.73585 0.95764 1.00207 1.18338 0.11367 0.18543 0.47186 1.17453 0.81407 0.75249 0.53559 0.71842 0.86779 0.92986 0.00315 0.07982 0.07977 1.17423 0.81434 0.72723 0.68217 0.93086 0.92698 0.86140 0.22498 0.21584 0.12047 1.17423 0.81432 0.72645 0.69110 0.88924 0.90398 0.92594 0.15916 0.17777 0.21954 1.17434 0.81409 0.76475 0.25663 0.82536 0.93496 0.82628 -0.09811 -0.35614 0.18979 1.17450 0.81430 0.80088 0.13750 0.82621 0.86007 0.78620 0.08723 0.09010 0.15218 1.17441 0.81392 0.73458 0.74421 0.92390 0.75436 0.87552 0.17783 -0.05620 0.26757 1.17430 0.81404 0.74976 0.54322 0.91696 0.93256 0.78878 -0.00197 0.14116 0.22048 1.17444 0.81393 0.73944 0.69046 0.92611 0.78525 0.83932 -0.04323 -0.08945 0.24615 1.17435 0.81407 0.75271 0.50736 0.91167 0.92828 0.78750 0.03325 0.08463 0.21238 1.17441 0.81399 0.73840 0.67552 0.76921 0.92899 0.85960 -0.05643 -0.02877 0.24687 0.51320 0.25008 0.50741 0.27648 0.50854 0.23794 0.50798 0.27146 0.50757 0.28018 0.50899 0.25691 0.50837 0.26779 0.48045 0.17805 0.49764 0.16716 0.50611 0.21061 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 Cl O O N C C C C C C C C C C H H H H H H H H H H -0.041248 0.001582 0.002145 -0.311418 -0.271865 -0.459639 0.044516 -0.678507 -0.681730 0.668049 0.270838 -0.410113 -0.279280 -0.082420 -0.206207 -0.121788 0.236723 0.216106 0.253526 0.220556 0.212250 0.234106 0.223833 0.341495 0.335207 0.283286 0.00000 -1.47547373e+00 -8.14533969e-01 -1.57051476e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7503 -2.0703 -0.3992 4.3024 -104.8476 -117.7693 -114.9791 -5.1404 0.6124 -0.5844 7.6844 -5.2373 -2.4471 -5.1404 0.6124 -0.5844 -289.8437 1.2416 3.6368 -54.9501 -7.9738 -4.9465 -65.9756 4.4059 -0.0027 0.3141 -7011.0333 -1857.8790 -278.2644 -272.6249 -217.4943 -105.9808 -6.0977 -233.1642 -9.2310 -1515.1942 -1277.6608 -363.7268 -9.3743 -70.7632 -36.5181 0 -1971.4610524 4.158E-9 8.251E-5 5.7131355,-3.8937858,-1.8193497,-3.8217956,0.455287,-0.4344674 C01 [X(C10H10Cl3N1O2)] -1.4754737 -0.814534 -0.1570515 @ 0.000023352 0.000095399 0.000002682 0.000025641 0.000043200 0.000010787 0.000097271 0.000033208 0.000007283 -0.000251510 0.000094877 -0.000070421 -0.000044129 0.000153957 0.000006703 -0.000074252 -0.000070895 0.000092492 0.000173704 -0.000122574 0.000071880 -0.000059962 0.000043808 -0.000101504 -0.000003230 -0.000045626 0.000046252 -0.000008103 0.000271676 -0.000032442 0.000167177 -0.000164936 -0.000054937 0.000068202 -0.000243674 -0.000034729 0.000165132 -0.000036613 0.000053952 -0.000112480 -0.000071692 -0.000010185 -0.000043343 0.000138317 0.000012889 -0.000145704 -0.000119130 -0.000002595 0.000020974 -0.000001335 -0.000014929 0.000039585 -0.000018106 0.000015310 0.000007119 -0.000004606 0.000030235 -0.000000955 0.000006544 0.000018600 -0.000003150 -0.000021703 -0.000027551 -0.000027313 0.000021134 -0.000017892 0.000005905 0.000011461 0.000010919 0.000001352 0.000042107 0.000002768 -0.000029975 -0.000033369 -0.000017483 0.000008694 -0.000001430 0.000001913 272.4714999999999 AuxInfo=1/0/N:8,9,15,13,7,16,14,12,10,11,3,2,1,6,5,4/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:26ClClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4;s7;s7;s6;s4s5s6;s1s10;s10;s2s13;s12;s3s14s15;s7;s8;s8;s8;s9;s9;s9;s6;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000040543 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H10Cl3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.4714999999999 0 1 AuxInfo=1/0/N:8,9,15,13,7,16,14,12,10,11,3,2,1,6,5,4/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:26ClClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4;s7;s7;s6;s4s5s6;s1s10;s10;s2s13;s12;s3s14s15;s7;s8;s8;s8;s9;s9;s9;s6;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5234.inp" -scrdir="/scratch/" chk=000040543-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 000040543 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000264 0.000087 0.066935 0.022118 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.182984e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1375.1537528525 204 460 204 72 72 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 0 272.4714999999999 AuxInfo=1/0/N:8,9,15,13,7,16,14,12,10,11,3,2,1,6,5,4/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:26ClClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4;s7;s7;s6;s4s5s6;s1s10;s10;s2s13;s12;s3s14s15;s7;s8;s8;s8;s9;s9;s9;s6;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.424272 0.000000 5.537155 3.297310 0.000000 4.776080 6.973283 8.264949 0.000000 5.378098 5.023867 7.038700 2.358189 0.000000 3.027451 5.246391 6.064854 2.251703 2.371887 0.000000 6.285664 7.815706 9.499891 1.510731 2.812854 3.657951 0.000000 6.911664 8.114552 9.911995 2.477524 3.304786 4.319385 1.534402 0.000000 6.824121 9.147315 10.617813 2.412371 4.214401 4.621607 1.529545 2.572248 0.000000 2.812341 4.098322 4.658858 3.622615 3.000701 1.407444 4.947843 5.508645 5.991862 0.000000 4.388805 5.579114 7.032337 1.395980 1.256942 1.393195 2.469669 3.169525 3.673446 2.507921 0.000000 1.828599 4.595681 4.080554 4.659601 4.408288 2.442232 6.098338 6.667104 6.975864 1.422486 3.768274 0.000000 4.122010 2.762350 4.131630 4.375293 2.908819 2.487034 5.447646 5.899153 6.677098 1.420709 3.026238 2.431385 0.000000 4.616463 1.808028 2.821347 5.765146 4.257420 3.758922 6.852663 7.261189 8.075265 2.451436 4.429544 2.787955 1.406087 0.000000 2.782662 4.113897 2.773386 5.990586 5.404767 3.742236 7.386040 7.903177 8.327782 2.474611 4.976080 1.401579 2.831452 2.436539 0.000000 4.101343 2.807011 1.807016 6.459993 5.344185 4.258675 7.714793 8.165166 8.817597 2.852111 5.245229 2.425695 2.453635 1.411029 1.410588 0.000000 6.721286 7.419547 9.383129 2.113117 2.465068 3.889286 1.105839 2.178607 2.191085 5.021201 2.561652 6.286815 5.275532 6.650022 7.483907 7.642580 0.000000 8.000731 8.903011 10.888140 3.441864 4.096818 5.368247 2.173447 1.105435 2.841904 6.540459 4.144257 7.738031 6.833120 8.184653 8.958743 9.158955 2.544809 0.000000 6.801076 7.290853 9.239914 2.750558 2.785881 4.086190 2.185966 1.102879 3.522556 5.079489 2.936138 6.305436 5.267333 6.569160 7.434126 7.550099 2.496609 1.787078 0.000000 6.710456 8.627776 10.135742 2.723415 4.002061 4.478200 2.183044 1.104423 2.824114 5.705952 3.587104 6.703505 6.285160 7.623552 7.976617 8.385541 3.097534 1.791241 1.798758 0.000000 7.921786 9.880713 11.552982 3.392199 4.881095 5.620577 2.168289 2.846272 1.104798 6.963652 4.551791 8.012706 7.534199 8.935593 9.345924 9.761775 2.549259 2.669898 3.848088 3.202950 0.000000 6.632799 9.126569 10.475093 2.642113 4.398011 4.601507 2.182339 3.523839 1.103225 5.924095 3.796864 6.834973 6.650752 8.012199 8.169506 8.695318 2.525371 3.851859 4.352753 3.824680 1.791399 0.000000 6.628832 9.631169 10.849562 2.669837 4.800033 4.784782 2.180322 2.820170 1.104137 6.191626 4.054587 7.026449 7.042242 8.425614 8.415484 9.043426 3.107162 3.187592 3.826939 2.622266 1.791403 1.791867 0.000000 2.486046 6.137324 6.561498 2.298383 3.231697 1.024815 3.808321 4.517678 4.485545 2.084638 2.057124 2.591661 3.383192 4.535819 3.990799 4.789345 4.257845 5.585048 4.487898 4.469318 5.557052 4.418417 4.445817 0.000000 4.982488 2.889125 4.998795 4.116516 2.175330 2.727526 4.933584 5.328639 6.267273 2.170729 2.721906 3.422133 1.091969 2.177486 3.923418 3.444739 4.606957 6.164877 4.626012 5.870237 7.015311 6.308435 6.756594 3.739327 0.000000 2.903224 4.982860 2.897008 6.825294 6.440615 4.612777 8.269415 8.795688 9.117189 3.461093 5.919060 2.171091 3.923849 3.430046 1.092409 2.176172 8.433296 9.871056 8.374297 8.783959 10.166396 8.924151 9.122345 4.679942 5.015810 0.000000 C10H10Cl3NO2 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 0 272.4714999999999 AuxInfo=1/0/N:8,9,15,13,7,16,14,12,10,11,3,2,1,6,5,4/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:26ClClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4;s7;s7;s6;s4s5s6;s1s10;s10;s2s13;s12;s3s14s15;s7;s8;s8;s8;s9;s9;s9;s6;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6184520 0.1736644 0.1386881 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= 40266 LenC2= 6809 LenP2D= 21265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.88D-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= 191 192 193 193 193 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1971.13337351274 -1971.05644881461 0.076924698134 -1971.30765801674 -0.251209202127 -1971.29183715826 0.015820858473 -1971.44356579003 -0.151728631768 -1971.45974312515 -0.016177335125 -1971.46060568324 -0.000862558085 -1971.46094443243 -0.000338749186 -1971.46095812633 -0.000013693903 -1971.46096270861 -0.000004582283 -1971.46102307804 -0.000060369431 -1971.46102325054 -0.000000172499 -1971.46102313799 0.000000112555 -1971.46102342094 -0.000000282954 -1971.46102343525 -0.000000014308 -1971.46102343616 -0.000000000911 -1971.46102343627 -0.000000000115 -1971.46102343629 -0.000000000016 -1971.46102343628 0.000000000005 -1971.46102344 19 1.964789624185e+03 -7.409053154639e+03 2.097648754165e+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= 4.21D+02 1.23D+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= 1.05D+02 3.01D+00. 78 vectors produced by pass 2 Test12= 1.17D-14 1.23D-09 XBig12= 7.25D-01 1.38D-01. 78 vectors produced by pass 3 Test12= 1.17D-14 1.23D-09 XBig12= 1.28D-03 5.05D-03. 62 vectors produced by pass 4 Test12= 1.17D-14 1.23D-09 XBig12= 3.17D-07 6.18D-05. 15 vectors produced by pass 5 Test12= 1.17D-14 1.23D-09 XBig12= 6.21D-11 1.24D-06. 2 vectors produced by pass 6 Test12= 1.17D-14 1.23D-09 XBig12= 1.12D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 391 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.867 -9.681 166.748 1.622 1.570 74.625 382.168 -28.258 336.965 3.935 8.907 108.115 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1243.700S Sun May 7 03:27:39 2017 -100.73441 -100.71991 -100.71697 -18.81309 -18.76830 -14.06662 -10.06807 -9.99566 -9.99393 -9.99139 -9.99039 -9.97464 -9.95038 -9.93743 -9.90117 -9.89824 -9.21330 -9.19880 -9.19588 -7.03898 -7.02540 -7.02503 -7.02499 -7.02210 -7.01065 -7.01014 -7.00783 -7.00713 -1.02570 -0.94468 -0.90018 -0.84640 -0.81655 -0.78977 -0.76635 -0.73434 -0.70179 -0.67961 -0.63724 -0.61818 -0.58580 -0.55772 -0.53856 -0.51046 -0.49234 -0.45952 -0.45524 -0.43619 -0.42518 -0.41582 -0.41312 -0.40715 -0.39591 -0.37987 -0.37743 -0.36318 -0.35959 -0.35555 -0.34619 -0.33555 -0.32706 -0.31633 -0.30534 -0.30305 -0.30036 -0.29076 -0.27231 -0.27205 -0.26491 -0.24716 -0.24032 -0.21503 -0.07292 -0.06896 -0.06160 -0.03557 -0.01534 0.00891 0.04222 0.07256 0.07454 0.07705 0.10356 0.10713 0.11736 0.13471 0.13726 0.14750 0.15453 0.16245 0.16859 0.17853 0.18104 0.18698 0.19790 0.20227 0.20849 0.23392 0.23883 0.25746 0.26828 0.26916 0.27784 0.28195 0.29387 0.30938 0.31627 0.32271 0.32479 0.33044 0.33846 0.34734 0.35064 0.35660 0.36283 0.37089 0.37506 0.38158 0.38971 0.40332 0.41013 0.42177 0.44602 0.46214 0.48002 0.48900 0.49768 0.50451 0.52953 0.54698 0.55937 0.58000 0.58670 0.62026 0.62588 0.64249 0.65213 0.67572 0.67700 0.69101 0.70608 0.73141 0.73724 0.75068 0.76635 0.78721 0.82223 0.82693 0.83762 0.85952 0.87238 0.88031 0.92300 0.92625 0.94564 0.95501 0.97112 1.00681 1.01981 1.03112 1.04953 1.08240 1.10399 1.10674 1.11571 1.13270 1.16053 1.20086 1.20896 1.25357 1.25912 1.31310 1.38112 1.44813 1.67840 1.72732 5.84284 5.84398 5.85201 5.88033 5.88052 5.88697 5.90084 5.91019 5.94925 8.72949 8.83338 8.89906 22.22100 22.36940 22.47265 22.49005 22.56061 22.61320 22.62032 22.62351 22.65819 22.75190 31.47530 41.50903 41.52587 217.62301 217.74038 217.81385 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 Cl O O N C C C C C C C C C C H H H H H H H H H H -0.041264 0.001571 0.002180 -0.311420 -0.271930 -0.459678 0.044460 -0.678511 -0.681652 0.668217 0.270960 -0.409998 -0.279461 -0.082483 -0.206216 -0.121799 0.236718 0.216101 0.253531 0.220548 0.212241 0.234093 0.223826 0.341484 0.335186 0.283296 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 Cl Cl Cl O O N C C C C C C C C C C -0.041264 0.001571 0.002180 -0.311420 -0.271930 -0.118194 0.281177 0.011669 -0.011492 0.668217 0.270960 -0.409998 0.055725 -0.082483 0.077080 -0.121799 0.00000 -1.52304795e+00 7.36143907e-01 5.67754594e-02 2.40866932e+02 -9.68056923e+00 1.66748290e+02 1.62247230e+00 1.56998433e+00 7.46245266e+01 -7.5846 -4.9799 -0.6881 -0.0032 -0.0027 -0.0020 24.8485 33.4617 64.0992 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 24.4922 33.3913 64.0968 65.4053 78.6689 106.9021 160.8291 161.6058 173.4896 181.9387 187.7387 234.0397 237.2727 238.6257 286.0371 312.0756 352.4503 359.8224 389.8463 432.0058 443.8884 460.1080 488.7103 526.4638 608.2893 651.0592 670.7811 695.7127 709.0311 722.1083 727.1253 805.8806 851.0570 895.6672 908.2141 909.7175 926.9417 940.9816 993.3180 1034.5278 1100.9951 1117.4601 1156.5153 1168.0962 1189.7682 1237.9159 1249.6631 1323.4773 1336.8639 1360.9958 1378.1237 1381.7582 1397.1704 1440.0452 1456.3212 1464.6890 1471.9375 1486.9986 1502.9212 1565.4801 1604.8500 1650.1428 2990.3586 2994.6499 3030.4461 3086.1937 3095.5390 3099.6422 3104.8625 3181.6704 3184.6220 3504.7814 3.0936 5.7664 6.8593 8.0106 6.7487 8.0224 6.9470 5.2452 6.3688 2.5400 1.6547 5.0309 3.1404 1.5953 7.0758 23.2197 3.4130 9.2425 3.8462 3.7179 3.2530 4.1559 5.8027 6.9056 8.8686 7.6077 1.9232 4.9326 7.9424 5.3856 2.0757 4.9849 1.4142 2.8369 6.2217 1.3899 1.2185 1.3731 9.0936 4.6799 1.7993 1.9270 2.0986 2.7304 2.0368 1.2451 3.5674 1.4364 1.3251 4.8082 8.4215 1.2712 1.2280 2.5503 1.0541 1.0496 1.0542 1.0524 3.3789 4.9467 7.5860 7.6776 1.0356 1.0359 1.0867 1.0993 1.0988 1.1008 1.1007 1.0925 1.0935 1.0761 0.0011 0.0038 0.0166 0.0202 0.0246 0.0540 0.1059 0.0807 0.1129 0.0495 0.0344 0.1624 0.1042 0.0535 0.3411 1.3324 0.2498 0.7050 0.3444 0.4088 0.3776 0.5184 0.8165 1.1277 1.9334 1.9000 0.5098 1.4067 2.3525 1.6546 0.6466 1.9074 0.6035 1.3409 3.0237 0.6777 0.6168 0.7164 5.2864 2.9510 1.2851 1.4177 1.6538 2.1950 1.6987 1.1242 3.2824 1.4824 1.3953 5.2475 9.4236 1.4299 1.4124 3.1159 1.3172 1.3266 1.3457 1.3710 4.4968 7.1427 11.5115 12.3174 5.4564 5.4732 5.8802 6.1690 6.2037 6.2314 6.2519 6.5157 6.5338 7.7877 0.1141 0.3423 0.6373 1.2648 2.3299 2.3218 1.0527 1.8491 2.8566 0.2462 1.8557 0.3140 0.2664 0.7377 10.5655 0.3907 2.1059 0.6651 16.3155 1.5991 18.5479 8.6999 1.4268 27.6788 1.5449 39.3821 12.7430 2.7114 12.5765 4.6082 88.7395 4.6853 12.0883 9.8366 19.3950 38.7642 3.3378 0.8472 233.6888 71.0836 256.0214 12.9517 48.6342 475.6430 55.0793 37.7032 9.6270 8.8657 11.8485 122.2361 7.4864 32.3700 26.2125 56.9468 5.5113 5.3268 6.0613 16.3606 737.8841 77.6930 161.9609 162.5230 14.6297 22.3427 6.0102 7.1662 50.4592 17.2020 33.3631 26.9657 1.1000 61.0061 17 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.01 0.01 -0.07 -0.01 0.00 0.06 0.00 -0.01 0.04 0.00 0.02 0.03 -0.01 0.02 -0.12 0.00 0.01 -0.02 0.00 0.02 -0.02 0.10 -0.23 -0.08 -0.05 0.13 0.21 0.00 0.01 -0.02 0.00 0.02 -0.04 0.00 0.01 -0.03 -0.01 0.01 0.00 -0.01 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 -0.06 0.13 -0.19 0.10 -0.23 -0.13 0.13 -0.30 -0.25 0.14 -0.35 0.08 -0.06 0.15 0.17 -0.12 0.31 0.26 0.00 0.02 0.39 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.03 0.00 0.00 -0.10 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