Gaussian 09 GINC-KIMIK2069 CBGUSER 000292405 EM64L-G09RevD.01 10-Apr-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 215.56889999999993 0 1 AuxInfo=1/0/N:15,11,13,14,9,12,6,5,8,7,10,1,3,4,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:26ClOO1O1C3CC3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;;s3s5s6;s1s5;s5;s2s4s6;s2;s8;s9;s12s13;s11;s6;s6;s9;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15135.inp" -scrdir="/scratch/" chk=000292405.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 000292405 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 5 5 5 6 6 6 6 8 9 9 11 11 11 12 12 13 13 14 15 15 15 8 10 11 7 10 7 8 9 7 10 16 17 12 13 18 15 19 20 14 21 14 22 23 24 25 26 1.7264 1.3719 1.466 1.2028 1.2086 1.4977 1.398 1.4007 1.5222 1.4974 1.1173 1.1175 1.3947 1.3987 1.0952 1.5133 1.1057 1.1044 1.3995 1.0897 1.3992 1.09 1.0906 1.0967 1.1006 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 8 7 7 7 10 10 16 3 3 5 1 1 5 5 5 13 2 2 4 2 2 2 15 15 19 8 8 14 9 9 14 12 12 13 11 11 11 24 24 25 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 11 8 9 9 10 16 17 16 17 17 5 6 6 5 12 12 13 18 18 4 6 6 15 19 20 19 20 20 14 21 21 14 22 22 13 23 23 24 25 26 25 26 26 118.1032 120.6837 120.2928 119.0149 113.3618 109.4523 109.5629 110.7023 109.1853 104.1707 123.6027 121.411 114.9734 118.702 119.4061 121.8903 119.7955 119.6231 120.5723 122.7462 108.1721 129.0672 109.816 100.5489 108.4873 113.3978 112.8061 111.0014 118.5231 120.62 120.8567 120.3628 119.6497 119.9875 120.4076 119.6024 119.99 111.4466 111.2682 111.6372 107.401 107.6976 107.1636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 10 8 8 9 9 7 7 9 9 7 7 8 8 10 10 16 16 17 17 7 7 16 16 17 17 1 1 5 5 5 5 18 18 2 2 2 19 19 19 20 20 20 8 8 21 21 9 9 22 22 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 10 10 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 4 6 15 19 20 3 6 3 6 1 12 1 12 13 18 13 18 3 5 3 5 3 5 2 4 2 4 2 4 14 21 14 21 14 22 14 22 24 25 26 24 25 26 24 25 26 13 23 13 23 12 23 12 23 1.0482 179.7775 77.223 -163.0105 -46.4814 92.8876 -85.8194 -86.0329 95.2601 2.3555 -178.1101 -178.7104 0.824 178.2524 -2.8362 -0.686 178.2254 121.8527 -59.4092 -114.0259 64.7122 -0.3825 178.3556 161.8717 -19.5048 38.4333 -142.9432 -75.6834 102.9401 179.2194 -0.9073 -0.3118 179.5615 0.0579 -179.8873 -178.8429 1.2118 171.2787 -68.8735 50.8014 59.6896 179.5374 -60.7877 -67.5797 52.2681 171.943 -0.3361 179.7653 179.791 -0.1077 0.4625 -179.6392 -179.5924 0.3059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 156 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= 6786 NPrTT= 34277 LenC2= 6203 LenP2D= 20542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.44D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00559 0.00710 0.00771 0.01005 0.01600 0.01966 0.02096 0.02102 0.02103 0.02110 0.02128 0.02140 0.02198 0.02621 0.03710 0.04549 0.05120 0.05159 0.05523 0.05659 0.05851 0.06137 0.10007 0.11650 0.13751 0.13823 0.15630 0.15770 0.15984 0.16000 0.16003 0.16018 0.16078 0.17801 0.20026 0.21991 0.22485 0.23013 0.24229 0.25029 0.25308 0.26170 0.27032 0.27812 0.29285 0.30917 0.31113 0.31841 0.32240 0.32601 0.33080 0.33231 0.33682 0.33959 0.34051 0.34276 0.34693 0.34789 0.34838 0.35352 0.36680 0.40830 0.42011 0.44838 0.45161 0.45949 0.48328 0.49192 0.66987 0.91027 1.01300 RFO step: Lambda=-9.83026601D-08. 1 2 3 0.00246798 0.00000293 0.00000000 0.00000119 0.00000009 0.00000009 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 3.47001 2.63123 2.83312 2.38984 2.36456 2.85627 2.68136 2.69781 2.89023 2.88130 2.08572 2.08813 2.66289 2.65473 2.06848 2.89258 2.08162 2.08650 2.66654 2.06650 2.67300 2.06830 2.06938 2.08997 2.08370 2.08524 2.03342 2.24380 2.00694 2.03238 1.99119 1.94392 1.86432 1.89538 1.89389 1.87066 2.07627 2.06524 2.14140 2.14438 2.00282 2.13541 2.13255 2.03618 2.11445 2.16545 1.91045 2.20645 1.92956 1.80586 1.89291 1.95910 1.94523 1.92544 2.08718 2.08886 2.10714 2.08838 2.09440 2.10040 2.09032 2.08588 2.10698 1.91219 1.93457 1.93686 1.88904 1.89001 1.89998 0.02680 3.12697 1.50827 -2.67403 -0.62933 2.75884 -0.40786 -0.36931 2.74717 -0.03198 -3.13526 3.09601 -0.00727 -3.13730 0.00299 0.01603 -3.12687 2.15645 -0.96018 -1.97339 1.19316 0.06385 -3.05278 3.00061 -0.18363 0.82121 -2.36303 -1.20668 1.89227 -3.11366 0.02504 -0.00750 3.13119 -0.00988 3.12902 3.13308 -0.01121 3.06868 -1.13094 0.98249 1.06207 -3.13755 -1.02412 -1.10779 0.97577 3.08920 0.01408 -3.13240 -3.12459 0.01211 -0.00563 3.14092 3.13867 0.00203 -0.00004 0.00011 -0.00002 -0.00001 -0.00012 -0.00003 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00004 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00005 0.00006 -0.00005 0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -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 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00038 0.00022 -0.00012 -0.00006 -0.00009 -0.00010 -0.00011 -0.00002 0.00001 0.00011 0.00002 0.00004 -0.00001 -0.00005 0.00006 0.00003 0.00002 0.00001 -0.00004 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00009 -0.00015 0.00005 0.00010 0.00015 0.00010 -0.00016 0.00021 -0.00028 -0.00005 0.00019 0.00001 -0.00020 -0.00023 0.00028 -0.00006 -0.00004 -0.00005 0.00009 -0.00005 -0.00006 0.00011 0.00016 -0.00007 0.00003 -0.00003 -0.00002 -0.00007 0.00001 -0.00004 0.00003 -0.00004 0.00002 0.00001 0.00003 -0.00003 0.00001 -0.00004 0.00001 -0.00003 0.00003 0.00005 -0.00002 -0.00033 -0.00036 -0.00012 -0.00011 -0.00021 -0.00078 -0.00144 -0.00104 -0.00169 -0.00115 -0.00079 -0.00089 -0.00053 0.00062 0.00043 0.00039 0.00021 0.00098 0.00162 0.00145 0.00209 0.00135 0.00199 -0.00089 -0.00093 -0.00129 -0.00133 -0.00119 -0.00123 0.00061 0.00052 0.00026 0.00017 0.00000 0.00010 0.00020 0.00030 -0.00030 -0.00028 -0.00032 -0.00030 -0.00028 -0.00032 -0.00017 -0.00015 -0.00019 0.00016 0.00013 0.00025 0.00022 -0.00029 -0.00025 -0.00039 -0.00036 0.00007 0.00012 0.00001 0.00003 -0.00004 -0.00011 0.00001 -0.00003 0.00006 -0.00010 -0.00004 0.00004 -0.00007 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00005 -0.00007 0.00004 0.00003 0.00012 -0.00013 -0.00001 0.00003 0.00001 -0.00004 -0.00015 -0.00003 0.00018 -0.00018 0.00009 0.00009 -0.00010 0.00008 0.00002 -0.00001 -0.00001 0.00000 0.00004 0.00007 0.00002 -0.00006 -0.00008 0.00002 -0.00011 0.00006 0.00005 0.00005 0.00001 -0.00006 0.00005 0.00002 -0.00006 -0.00013 0.00002 0.00001 0.00006 -0.00001 0.00005 0.00015 -0.00020 -0.00069 -0.00070 -0.00063 -0.00108 -0.00080 -0.00126 -0.00098 -0.00020 -0.00021 -0.00002 -0.00003 0.00006 0.00006 -0.00010 -0.00009 0.00118 0.00090 0.00121 0.00093 0.00110 0.00082 -0.00088 -0.00125 -0.00083 -0.00120 -0.00081 -0.00118 0.00012 0.00010 0.00012 0.00011 0.00013 0.00011 0.00012 0.00010 -0.00047 -0.00046 -0.00038 -0.00054 -0.00054 -0.00045 -0.00047 -0.00046 -0.00037 -0.00009 0.00000 -0.00007 0.00001 -0.00004 -0.00012 -0.00001 -0.00010 -0.00031 0.00034 -0.00010 -0.00003 -0.00013 -0.00021 -0.00011 -0.00005 0.00007 0.00002 -0.00003 0.00008 -0.00008 -0.00002 0.00003 0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 -0.00003 -0.00004 -0.00021 0.00009 0.00013 0.00027 -0.00002 -0.00017 0.00024 -0.00027 -0.00009 0.00004 -0.00002 -0.00002 -0.00041 0.00037 0.00002 -0.00014 0.00003 0.00010 -0.00006 -0.00007 0.00011 0.00020 0.00000 0.00005 -0.00009 -0.00011 -0.00004 -0.00011 0.00002 0.00008 0.00002 0.00003 -0.00005 0.00007 -0.00002 -0.00006 -0.00017 0.00003 -0.00002 0.00010 0.00004 0.00003 -0.00018 -0.00057 -0.00081 -0.00081 -0.00084 -0.00187 -0.00224 -0.00231 -0.00267 -0.00135 -0.00100 -0.00091 -0.00055 0.00068 0.00049 0.00030 0.00011 0.00215 0.00252 0.00266 0.00303 0.00244 0.00281 -0.00177 -0.00218 -0.00213 -0.00253 -0.00201 -0.00241 0.00072 0.00062 0.00038 0.00028 0.00013 0.00021 0.00032 0.00040 -0.00077 -0.00075 -0.00070 -0.00085 -0.00082 -0.00078 -0.00064 -0.00061 -0.00057 0.00007 0.00013 0.00018 0.00023 -0.00032 -0.00037 -0.00040 -0.00045 3.46970 2.63157 2.83302 2.38981 2.36443 2.85607 2.68125 2.69775 2.89031 2.88132 2.08569 2.08821 2.66281 2.65471 2.06851 2.89262 2.08166 2.08650 2.66653 2.06649 2.67299 2.06829 2.06937 2.08995 2.08366 2.08521 2.03337 2.24358 2.00703 2.03251 1.99145 1.94390 1.86415 1.89562 1.89362 1.87057 2.07631 2.06522 2.14138 2.14398 2.00319 2.13543 2.13242 2.03622 2.11455 2.16539 1.91038 2.20657 1.92976 1.80586 1.89296 1.95901 1.94512 1.92540 2.08708 2.08888 2.10722 2.08840 2.09443 2.10035 2.09039 2.08587 2.10692 1.91202 1.93460 1.93684 1.88913 1.89005 1.90001 0.02662 3.12640 1.50747 -2.67485 -0.63017 2.75697 -0.41010 -0.37162 2.74450 -0.03333 -3.13625 3.09510 -0.00782 -3.13662 0.00348 0.01633 -3.12675 2.15860 -0.95767 -1.97073 1.19618 0.06629 -3.04998 2.99884 -0.18580 0.81908 -2.36555 -1.20868 1.88986 -3.11293 0.02566 -0.00713 3.13147 -0.00975 3.12923 3.13340 -0.01081 3.06791 -1.13169 0.98179 1.06122 -3.13838 -1.02489 -1.10843 0.97515 3.08864 0.01416 -3.13228 -3.12441 0.01234 -0.00595 3.14055 3.13827 0.00157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000021 0.009745 0.002466 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.043237e-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 2 3 4 5 5 5 6 6 6 6 8 9 9 11 11 11 12 12 13 13 14 15 15 15 8 10 11 7 10 7 8 9 7 10 16 17 12 13 18 15 19 20 14 21 14 22 23 24 25 26 1.8362 1.3924 1.4992 1.2646 1.2513 1.5115 1.4189 1.4276 1.5294 1.5247 1.1037 1.105 1.4091 1.4048 1.0946 1.5307 1.1015 1.1041 1.4111 1.0935 1.4145 1.0945 1.0951 1.106 1.1026 1.1035 -DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A42 A43 10 7 7 8 7 7 7 10 10 16 3 3 5 1 1 5 5 5 13 2 2 4 2 2 2 15 15 19 8 8 14 9 9 14 12 12 13 11 11 11 24 24 25 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 11 8 9 9 10 16 17 16 17 17 5 6 6 5 12 12 13 18 18 4 6 6 15 19 20 19 20 20 14 21 21 14 22 22 13 23 23 24 25 26 25 26 26 116.5061 128.56 114.9893 116.4467 114.0866 111.3787 106.8177 108.5975 108.512 107.1811 118.9617 118.3298 122.6934 122.8642 114.753 122.35 122.1864 116.6645 121.149 124.0713 109.4606 126.4204 110.5554 103.4683 108.4558 112.248 111.4535 110.3197 119.5867 119.6827 120.7304 119.6554 120.0005 120.344 119.7663 119.5123 120.7208 109.5606 110.8428 110.9739 108.234 108.2896 108.8609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 10 8 8 9 9 7 7 9 9 7 7 8 8 10 10 16 16 17 17 7 7 16 16 17 17 1 1 5 5 5 5 18 18 2 2 2 19 19 19 20 20 20 8 8 21 21 9 9 22 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 10 10 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 4 6 15 19 20 3 6 3 6 1 12 1 12 13 18 13 18 3 5 3 5 3 5 2 4 2 4 2 4 14 21 14 21 14 22 14 22 24 25 26 24 25 26 24 25 26 13 23 13 23 12 23 12 1.5355 179.162 86.4178 -153.2109 -36.0579 158.0701 -23.3686 -21.16 157.4014 -1.8323 -179.637 177.3883 -0.4164 -179.7539 0.1712 0.9186 -179.1564 123.5556 -55.0144 -113.0671 68.3629 3.6584 -174.9116 171.9222 -10.5211 47.0519 -135.3914 -69.1375 108.4192 -178.3995 1.4347 -0.43 179.4043 -0.5661 179.2796 179.5122 -0.6422 175.8224 -64.7984 56.2926 60.8521 -179.7687 -58.6777 -63.4719 55.9073 176.9983 0.8068 -179.4736 -179.0257 0.694 -0.3224 179.9614 179.8325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 215.56889999999993 AuxInfo=1/0/N:15,11,13,14,9,12,6,5,8,7,10,1,3,4,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:26ClOO1O1C3CC3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;;s3s5s6;s1s5;s5;s2s4s6;s2;s8;s9;s12s13;s11;s6;s6;s9;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.187213 0.000000 3.552431 4.619186 0.000000 5.300733 2.266433 3.754567 0.000000 2.693147 4.167657 2.384010 3.195641 0.000000 3.510158 2.325019 2.381602 2.446219 2.546588 0.000000 3.000464 3.675476 1.202756 2.925093 1.497680 1.522187 0.000000 1.726402 4.873675 3.293303 4.368627 1.397996 3.354316 2.516805 0.000000 3.993698 4.565416 3.245702 3.002516 1.400662 3.431814 2.514197 2.411591 0.000000 4.609880 1.371929 3.457681 1.208602 3.063710 1.497385 2.523264 4.036975 3.386943 0.000000 6.470338 1.466030 5.880670 2.730408 5.223999 3.711394 4.929204 5.960848 5.302812 2.434402 0.000000 2.700057 5.809967 4.561471 5.196355 2.441288 4.617923 3.809853 1.394744 2.814552 5.043820 6.698388 0.000000 4.500046 5.542830 4.518244 4.093849 2.421777 4.665201 3.796338 2.773794 1.398652 4.525650 6.106856 2.428713 0.000000 3.993053 6.097120 5.050693 5.071394 2.801917 5.149942 4.299253 2.401694 2.427421 5.238889 6.757442 1.399516 1.399191 0.000000 6.495548 2.437899 6.434751 3.151729 5.206756 4.377305 5.344776 5.766829 5.082332 3.101843 1.513265 6.202828 5.556241 6.099517 0.000000 2.943467 2.457744 3.065954 3.253008 2.848635 1.117261 2.167500 3.185340 3.932396 2.161773 3.891333 4.415631 4.975724 5.174847 4.420374 0.000000 4.191249 2.718111 2.523361 3.055411 3.493452 1.117485 2.169095 4.301541 4.372340 2.142594 4.083531 5.627401 5.674979 6.201178 5.042601 1.763051 0.000000 4.855459 4.462812 3.292789 2.489231 2.162809 3.501096 2.719501 3.404774 1.095180 3.193178 5.065265 3.909555 2.171140 3.422607 4.995942 4.250402 4.292752 0.000000 6.984368 1.991341 6.574229 3.740799 6.071179 4.292460 5.662108 6.701403 6.295784 3.243513 1.105735 7.480956 7.109599 7.662533 2.200358 4.299400 4.487738 6.106954 0.000000 7.079813 2.096633 5.936472 2.538842 5.504612 4.015623 5.113668 6.440695 5.409353 2.622955 1.104439 7.206487 6.286468 7.129588 2.192123 4.462601 4.260147 4.950591 1.821478 0.000000 2.854215 6.554733 5.383881 6.180483 3.426576 5.405859 4.679627 2.163546 3.904207 5.921566 7.454840 1.089679 3.420471 2.170344 6.900330 5.025601 6.380562 4.999188 8.154485 8.058269 0.000000 5.589999 6.135999 5.329017 4.477308 3.408056 5.486384 4.669217 3.863782 2.157003 5.130699 6.493561 3.414974 1.089993 2.161099 5.840450 5.890700 6.465085 2.494987 7.545609 6.552248 4.320459 0.000000 4.857377 7.012103 6.120265 6.000783 3.892514 6.211593 5.389770 3.392230 3.414381 6.224280 7.556909 2.157785 2.161641 1.090615 6.740146 6.190347 7.275547 4.322235 8.457388 7.943746 2.497178 2.489129 0.000000 7.558261 3.397298 7.484077 4.038334 6.243010 5.443911 6.412309 6.795913 6.001189 4.119325 2.169431 7.132282 6.363676 6.923595 1.096730 5.497122 6.052459 5.852005 2.562144 2.602394 7.802113 6.513852 7.465116 0.000000 6.246085 2.782097 6.021567 2.643140 4.607162 4.251121 4.937100 5.258008 4.245250 2.935505 2.170156 5.590337 4.629674 5.296119 1.100605 4.451334 5.043635 4.119133 3.113420 2.507745 6.374141 4.813991 5.914998 1.770907 0.000000 6.005189 2.645210 6.535213 3.722276 5.131099 4.409868 5.381021 5.429044 5.192133 3.407958 2.172675 5.792633 5.558071 5.849699 1.097881 4.182009 5.154509 5.332215 2.572305 3.104837 6.352131 5.968503 6.449557 1.772068 1.769133 0.000000 0.7240776 0.3646888 0.3217752 -10.00895 -9.97222 -9.96238 -9.93012 -9.92576 -9.92412 -9.92167 -9.91988 -9.91635 -9.89561 -9.19993 -7.02507 -7.01188 -7.01132 -1.04030 -1.00362 -0.95839 -0.84451 -0.78211 -0.74280 -0.71474 -0.69067 -0.67776 -0.61075 -0.58670 -0.56213 -0.52378 -0.50384 -0.47881 -0.46414 -0.44700 -0.43895 -0.43555 -0.42097 -0.40953 -0.40559 -0.39947 -0.39343 -0.37917 -0.36540 -0.35928 -0.35494 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22.54057 22.56465 22.61497 22.63153 22.66018 22.66692 22.78735 41.50901 41.51940 41.54919 217.80331 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71865 -18.80814 -18.77702 -18.77333 -10.04128 -10.00895 -9.97222 -9.96238 -9.93012 -9.92576 -9.92412 -9.92167 -9.91988 -9.91635 -9.89561 -9.19993 -7.02507 -7.01188 -7.01132 -1.04030 -1.00362 -0.95839 -0.84451 -0.78211 -0.74280 -0.71474 -0.69067 -0.67776 -0.61075 -0.58670 -0.56213 -0.52378 -0.50384 -0.47881 -0.46414 -0.44700 -0.43895 -0.43555 -0.42097 -0.40953 -0.40559 -0.39947 -0.39343 -0.37917 -0.36540 -0.35928 -0.35494 -0.34544 -0.33361 -0.33012 -0.32474 -0.30577 -0.30215 -0.28381 -0.26855 -0.24686 -0.24252 -0.22852 -0.21770 -0.07678 -0.05604 -0.04974 -0.04591 0.01336 0.05814 0.08447 0.08798 0.09973 0.10666 0.11374 0.12653 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5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|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 0.74381 1.22404 0.97449 1.00955 1.08782 0.92689 1.80083 1.80091 1.78725 0.22735 0.22700 0.22802 0.90009 0.90523 0.73232 0.91977 0.88972 0.61319 1.13235 0.85931 0.94918 0.88218 1.05243 1.23555 1.15372 0.20026 0.43985 0.34126 1.13249 0.85915 0.98165 0.83673 1.31673 1.02889 1.04889 0.37043 0.26686 0.27393 1.13243 0.85922 0.97158 0.84117 1.23848 1.04317 1.13510 0.39840 0.32366 0.27221 1.17427 0.81387 0.75519 0.35252 0.83586 0.89231 0.91178 0.15863 -0.25016 -0.07743 1.17418 0.81408 0.72630 0.68394 0.87975 0.94942 0.89164 0.09573 0.24250 0.14916 1.17455 0.81378 0.79127 0.35838 0.92283 0.77695 0.79219 0.07073 0.12400 0.11825 1.17434 0.81381 0.74481 0.69430 0.86694 0.92868 0.80857 0.21371 0.09945 0.02775 1.17438 0.81400 0.75757 0.53678 0.79563 0.93956 0.88512 0.14445 0.22328 0.04193 1.17455 0.81397 0.80730 0.20393 0.81083 0.76706 0.90211 0.05100 0.13100 0.05443 1.17442 0.81421 0.75321 0.59184 0.86026 0.96147 0.76634 0.13992 0.14063 0.06027 1.17435 0.81404 0.75297 0.50588 0.81039 0.92604 0.89517 0.16390 0.16774 0.02502 1.17437 0.81412 0.75446 0.51645 0.80245 0.90219 0.92012 0.18230 0.01012 0.17920 1.17440 0.81413 0.75728 0.52175 0.80409 0.91240 0.90045 0.21422 0.04092 0.07493 1.17419 0.81439 0.72784 0.66984 0.93418 0.90409 0.89852 0.22322 0.17105 0.16502 0.49429 0.22586 0.49618 0.21979 0.51012 0.21120 0.51464 0.26209 0.51159 0.26089 0.51375 0.22735 0.51731 0.24184 0.51716 0.24460 0.51037 0.26492 0.50884 0.23451 0.51017 0.25853 2.1823 2.2051 -3.0054 4.3194 -84.1558 -97.2016 -96.1226 -7.5814 4.9109 2.8895 8.3375 -4.7082 -3.6292 -7.5814 4.9109 2.8895 14.6138 119.5837 -143.3598 -10.3853 32.0182 -73.0124 3.6552 43.1183 -50.8629 -7.6160 -2359.8260 -1099.4811 -1464.7466 291.7665 160.3081 336.4574 6.1136 266.1308 24.1492 -558.6817 -626.6947 -460.3230 7.0156 105.9914 98.5325 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 0 215.56889999999993 AuxInfo=1/0/N:15,11,13,14,9,12,6,5,8,7,10,1,3,4,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:26ClOO1O1C3CC3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;;s3s5s6;s1s5;s5;s2s4s6;s2;s8;s9;s12s13;s11;s6;s6;s9;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.748468 0.000000 4.586051 4.678325 0.000000 3.716755 2.335923 3.837470 0.000000 2.865806 4.462668 2.394802 3.186359 0.000000 3.170709 2.382876 2.402975 2.481097 2.668535 0.000000 3.377076 3.758943 1.264650 2.925987 1.511475 1.529446 0.000000 1.836248 4.523295 3.712547 3.500999 1.418913 3.263043 2.640368 0.000000 4.154664 5.698325 2.768475 4.046249 1.427619 3.879956 2.479068 2.419862 0.000000 3.284710 1.392388 3.530204 1.251273 3.214796 1.524719 2.562695 3.510924 4.360068 0.000000 4.618004 1.499224 5.952308 2.779458 5.506291 3.784958 5.015080 5.411026 6.641014 2.459612 0.000000 2.743051 5.740167 4.851778 4.507255 2.477654 4.657257 3.915573 1.409142 2.810127 4.751825 6.433122 0.000000 4.640956 6.707672 4.163611 4.938303 2.479565 5.108177 3.803834 2.809119 1.404824 5.408860 7.499477 2.444122 0.000000 4.079350 6.725413 5.033001 5.133862 2.865246 5.425683 4.369800 2.437277 2.437351 5.571979 7.406928 1.411073 1.414489 0.000000 4.237882 2.490414 6.707589 3.368767 5.720195 4.521635 5.597635 5.245269 6.875855 3.232487 1.530685 6.031884 7.499325 7.123397 0.000000 2.658362 2.534726 3.098813 3.235754 3.043489 1.103716 2.188174 3.265252 4.395609 2.148568 3.985958 4.655894 5.512734 5.620219 4.502020 0.000000 4.227173 2.704567 2.450893 3.103979 3.538695 1.104993 2.130296 4.314665 4.574165 2.148404 4.102526 5.703603 5.899610 6.376174 5.114099 1.777561 0.000000 5.015975 6.024927 2.367810 4.358343 2.153779 4.064845 2.587196 3.400349 1.094592 4.658770 7.013966 3.904383 2.182308 3.438758 7.455385 4.734537 4.518351 0.000000 5.437336 2.056784 6.617043 3.761931 6.423194 4.405573 5.770888 6.369776 7.592403 3.276330 1.101548 7.445792 8.517852 8.451965 2.198452 4.516292 4.509138 7.904186 0.000000 5.146119 2.124815 5.908662 2.451107 5.534894 4.033098 5.068774 5.598042 6.493595 2.577065 1.104126 6.556514 7.334602 7.361454 2.190516 4.497882 4.294996 6.777215 1.810305 0.000000 2.812743 6.106869 5.821966 5.108341 3.458406 5.331531 4.805351 2.169719 3.903520 5.306657 6.672103 1.093545 3.440848 2.182655 6.029233 5.168616 6.416987 4.997605 7.664204 6.894544 0.000000 5.735169 7.665096 4.787765 5.772577 3.465020 6.026672 4.648600 3.903579 2.170036 6.329252 8.423023 3.438685 1.094498 2.182414 8.465347 6.503845 6.730557 2.518322 9.444557 8.169188 4.351328 0.000000 4.912100 7.691464 6.098534 6.069299 3.960255 6.501992 5.464476 3.427533 3.434918 6.576103 8.274434 2.170871 2.186902 1.095067 7.863121 6.664285 7.465072 4.354426 9.337000 8.211594 2.509375 2.526842 0.000000 5.253536 3.444821 7.704639 4.169812 6.702680 5.566120 6.619736 6.207861 7.783905 4.204325 2.167884 6.877607 8.333498 7.920794 1.105965 5.595421 6.102482 8.356788 2.542393 2.549022 6.808686 9.258367 8.586207 0.000000 3.654818 2.792880 6.326625 2.910160 5.028370 4.342426 5.161403 4.449132 6.098969 3.050790 2.181717 5.093028 6.589537 6.143145 1.102647 4.391644 5.109039 6.760624 3.111041 2.518920 5.079009 7.541273 6.834471 1.789452 0.000000 4.005149 2.727535 6.965893 4.055192 5.954759 4.663861 5.821652 5.344009 7.222135 3.638160 2.183985 6.150789 7.847138 7.372904 1.103461 4.379101 5.271777 7.858329 2.548971 3.107874 6.035437 8.870356 8.109842 1.790739 1.794470 0.000000 0.8168550 0.3666565 0.3066427 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= 177 177 177 177 177 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 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= 6786 NPrTT= 34277 LenC2= 6177 LenP2D= 20312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.91D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1110.22463341962 -1110.14450243384 0.080130985779 -1110.44314159363 -0.298639159790 -1110.46594149121 -0.022799897580 -1110.56496398857 -0.099022497358 -1110.56943685904 -0.004472870468 -1110.57047685523 -0.001039996193 -1110.57061931192 -0.000142456688 -1110.57063031486 -0.000011002942 -1110.57056864608 0.000061668779 -1110.57056846031 0.000000185772 -1110.57056897490 -0.000000514587 -1110.57056915019 -0.000000175291 -1110.57056916245 -0.000000012258 -1110.57056916426 -0.000000001811 -1110.57056916436 -0.000000000106 -1110.57056916435 0.000000000016 -1110.57056916436 -0.000000000013 -1110.57056916 18 1.107142898332e+03 -4.775984127870e+03 1.476621183328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.58563579e-01 8.67548103e-01 -1.18240941e+00 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.011760447 0.018988617 0.043127103 0.008059840 0.010094193 0.015527071 -0.040193034 -0.050692095 0.048311501 -0.030786305 -0.038168721 -0.047157838 -0.002221754 -0.002729599 -0.001539464 0.003789525 0.003438120 0.021700652 0.039574217 0.039396827 -0.037545105 -0.007169847 -0.008819251 -0.024971128 -0.000252618 -0.010791120 -0.005760226 0.024920926 0.028895143 0.036910909 0.010864138 -0.002503754 0.003098941 -0.003199781 0.006912064 -0.001221643 -0.002642016 -0.004747657 -0.009631463 -0.005766255 0.006965744 -0.006713849 -0.005208219 0.004138867 -0.009186868 -0.001612213 -0.004911482 -0.006240621 -0.004324116 0.001169306 -0.005664319 -0.000777010 0.001176821 0.000989358 0.000786635 -0.002185128 -0.007455077 0.001699979 0.000336986 -0.002538872 -0.000396173 0.002687758 0.001427654 -0.000849655 -0.001178009 -0.002989766 -0.001571153 0.002156910 -0.001757561 0.004572465 -0.000999516 -0.003607258 -0.001184329 -0.002070385 -0.000276439 0.002126304 0.003439363 0.003164308 0.050692095 0.017370445 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1110.59150915449 -1110.59153129727 -0.000022142783 -1110.59153058568 0.000000711596 -1110.59153150419 -0.000000918512 -1110.59153151982 -0.000000015633 -1110.59153152980 -0.000000009978 -1110.59153153016 -0.000000000356 -1110.59153153019 -0.000000000036 -1110.59153153020 -0.000000000003 -1110.59153153 9 1.106175770329e+03 -4.764735894111e+03 1.471754383208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.719964 -18.808783 -18.768534 -18.766087 -10.038225 -10.009290 -9.989039 -9.959180 -9.946013 -9.935278 -9.934538 -9.928388 -9.926982 -9.926283 -9.895456 -9.199096 -7.024679 -7.011284 -7.010812 -1.011648 -0.965447 -0.935345 -0.825565 -0.775424 -0.729822 -0.711302 -0.689416 -0.682849 -0.602478 -0.583173 -0.564197 -0.524489 -0.502347 -0.469000 -0.459409 -0.443274 -0.438672 -0.426139 -0.416105 -0.402581 -0.397375 -0.395819 -0.383585 -0.372925 -0.364023 -0.353241 -0.343732 -0.334950 -0.331353 -0.328943 -0.323078 -0.303483 -0.297092 -0.282392 -0.261021 -0.251104 -0.238918 -0.232544 -0.217429 -0.108619 -0.059506 -0.050656 -0.035817 -0.027758 0.048919 0.081518 0.089006 0.101708 0.105090 0.112767 0.117947 0.125209 0.135475 0.149083 0.150977 0.154388 0.160239 0.168384 0.182109 0.193532 0.198530 0.202454 0.207520 0.211590 0.229534 0.236819 0.250778 0.255408 0.266038 0.271014 0.278309 0.281010 0.300921 0.307592 0.315265 0.323467 0.327401 0.338721 0.346966 0.354757 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2.861437 2.999305 2.922179 2.927385 2.967181 2.808809 3.043534 2.798537 2.674104 2.674059 2.750411 2.684158 2.749955 3.116535 2.933956 3.045210 2.857721 2.848699 2.875191 2.992085 5.078110 5.082484 5.367521 16.520667 16.568193 16.509768 34.891459 57.411034 57.402393 57.406466 57.408627 57.404637 57.403693 57.380611 57.389978 57.389204 57.398571 57.382627 105.848627 105.845167 105.840046 561.995004 1.106175770329D+03 PT3731.100S 2018-04-10T02:28:02.000+02:00 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 O O O C C C C C C C C C C C H H H H H H H H H H H 0.001709 -0.246087 -0.115744 -0.215432 0.433153 -0.606692 0.057059 -0.372363 -0.312695 0.283831 -0.262564 -0.235487 -0.255785 -0.214569 -0.682331 0.279854 0.284030 0.278677 0.223269 0.227520 0.258898 0.240854 0.238238 0.224706 0.256654 0.231296 0.00000 -10.00929 -9.98904 -9.95918 -9.94601 -9.93528 -9.93454 -9.92839 -9.92698 -9.92628 -9.89546 -9.19910 -7.02468 -7.01128 -7.01081 -1.01165 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9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 H 1S 2S 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 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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 0.97490 1.00965 1.08943 0.93383 1.78858 1.79814 1.80069 0.22835 0.22759 0.22772 0.74306 0.86515 0.89394 0.69720 0.87147 0.93832 1.13242 0.85926 0.95191 0.90095 1.01003 1.24459 1.15695 0.17738 0.46376 0.36174 1.13256 0.85912 0.97828 0.87234 1.29424 1.05372 1.01130 0.39999 0.27316 0.33919 1.13254 0.85914 0.97636 0.85916 1.25556 1.02333 1.09709 0.41909 0.37310 0.23949 1.17435 0.81389 0.75316 0.44958 0.89111 0.88147 0.83266 -0.06871 -0.28213 0.12210 1.17419 0.81407 0.72429 0.70552 0.86156 0.96594 0.88779 0.10212 0.24880 0.14449 1.17465 0.81382 0.79339 0.35942 0.90688 0.80241 0.73764 0.03278 0.09028 0.12112 1.17452 0.81376 0.74317 0.76501 0.77320 0.90645 0.83925 0.05687 0.02899 0.19830 1.17442 0.81400 0.75917 0.55641 0.86332 0.94492 0.79042 0.06651 0.20025 0.16001 1.17466 0.81400 0.80583 0.24427 0.80602 0.72104 0.90012 0.04360 0.16334 0.05185 1.17445 0.81420 0.75155 0.60660 0.84726 0.93666 0.78784 0.13472 0.10603 0.10285 1.17438 0.81406 0.75530 0.51266 0.88008 0.92972 0.80744 0.02585 0.17069 0.15147 1.17440 0.81415 0.75472 0.53001 0.90782 0.89696 0.80768 0.16388 0.00542 0.17783 1.17444 0.81413 0.76034 0.53238 0.88505 0.90832 0.80087 0.09081 0.04301 0.20668 1.17423 0.81441 0.72820 0.67347 0.93676 0.86492 0.91722 0.23139 0.12040 0.19930 0.49837 0.22358 0.50089 0.21448 0.50859 0.21132 0.51585 0.25912 0.51029 0.25452 0.51095 0.22960 0.51430 0.24527 0.51421 0.24507 0.50689 0.27684 0.50813 0.24070 0.50856 0.26344 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 O O O C C C C C C C C C C C H H H H H H H H H H H -0.055893 -0.259006 -0.213908 -0.234867 0.432531 -0.628772 0.167594 -0.299506 -0.329436 0.275268 -0.262181 -0.221648 -0.232862 -0.216043 -0.660291 0.278049 0.284632 0.280089 0.225024 0.235189 0.259452 0.240433 0.240717 0.216269 0.251166 0.227999 0.00000 2.07671911e-01 9.66651366e-01 -6.40803135e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5278 2.4570 -1.6288 2.9947 -74.4110 -98.3131 -97.5574 -5.0581 3.8306 0.2191 15.6828 -8.2192 -7.4636 -5.0581 3.8306 0.2191 -52.2525 126.2417 -38.2743 -21.1119 23.7955 -55.7985 -15.0514 49.2958 -29.6686 -2.4276 -2833.9188 -1197.1946 -675.3862 133.7906 34.2132 119.7228 169.4771 71.8193 157.4995 -694.3419 -633.0624 -342.1171 56.8991 62.8366 25.7776 0 -1110.5915315 9.465E-9 3.804E-5 11.659786,-6.1107935,-5.5489925,-3.7605944,2.8479782,0.1629003 C01 [X(C11H11Cl1O3)] 0.2076719 0.9666514 -0.6408031 @ -0.000034966 -0.000034788 0.000009847 0.000138521 -0.000006890 0.000011585 0.000017225 0.000011825 0.000008030 0.000064777 0.000000056 0.000102628 0.000003860 -0.000007295 0.000039035 0.000000288 0.000021556 0.000024292 -0.000007048 0.000041751 -0.000066158 -0.000032221 0.000030734 -0.000026447 -0.000014365 0.000013181 -0.000006874 -0.000185115 -0.000019226 -0.000138138 -0.000041309 -0.000000616 0.000028423 0.000024597 0.000005896 0.000005717 0.000028238 0.000009013 -0.000001474 0.000007005 -0.000014405 0.000022634 -0.000014401 0.000030153 -0.000033789 -0.000000071 -0.000017712 0.000008743 0.000003093 -0.000026560 -0.000006962 0.000006009 -0.000003802 0.000000192 0.000010423 -0.000001933 -0.000001631 -0.000004362 -0.000000444 -0.000003861 0.000006407 -0.000008055 -0.000000206 -0.000004584 0.000016428 0.000010278 0.000005355 -0.000002478 -0.000003415 0.000010472 -0.000015518 0.000015607 0.000015810 -0.000009041 0.000004369 -0.000003640 -0.000011830 -0.000002427 215.56889999999993 AuxInfo=1/0/N:15,11,13,14,9,12,6,5,8,7,10,1,3,4,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:26ClOO1O1C3CC3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;;s3s5s6;s1s5;s5;s2s4s6;s2;s8;s9;s12s13;s11;s6;s6;s9;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000292405 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H11ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 215.56889999999993 0 1 AuxInfo=1/0/N:15,11,13,14,9,12,6,5,8,7,10,1,3,4,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:26ClOO1O1C3CC3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;;s3s5s6;s1s5;s5;s2s4s6;s2;s8;s9;s12s13;s11;s6;s6;s9;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16145.inp" -scrdir="/scratch/" chk=000292405-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 000292405 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000178 0.000052 0.109922 0.033700 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.668525e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1076.2142648682 180 416 180 59 59 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 0 215.56889999999993 AuxInfo=1/0/N:15,11,13,14,9,12,6,5,8,7,10,1,3,4,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:26ClOO1O1C3CC3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;;s3s5s6;s1s5;s5;s2s4s6;s2;s8;s9;s12s13;s11;s6;s6;s9;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.748468 0.000000 4.586050 4.678325 0.000000 3.716754 2.335923 3.837470 0.000000 2.865806 4.462668 2.394802 3.186359 0.000000 3.170709 2.382876 2.402975 2.481097 2.668535 0.000000 3.377076 3.758943 1.264650 2.925987 1.511475 1.529446 0.000000 1.836247 4.523295 3.712548 3.500999 1.418914 3.263043 2.640368 0.000000 4.154663 5.698325 2.768476 4.046249 1.427618 3.879956 2.479069 2.419862 0.000000 3.284710 1.392388 3.530204 1.251273 3.214796 1.524719 2.562695 3.510924 4.360068 0.000000 4.618004 1.499224 5.952308 2.779457 5.506291 3.784957 5.015079 5.411025 6.641013 2.459612 0.000000 2.743050 5.740167 4.851778 4.507255 2.477654 4.657257 3.915572 1.409142 2.810126 4.751824 6.433121 0.000000 4.640956 6.707673 4.163611 4.938303 2.479565 5.108177 3.803834 2.809119 1.404824 5.408861 7.499478 2.444123 0.000000 4.079349 6.725413 5.033000 5.133861 2.865246 5.425682 4.369799 2.437277 2.437349 5.571978 7.406928 1.411073 1.414488 0.000000 4.237882 2.490415 6.707589 3.368767 5.720196 4.521635 5.597635 5.245269 6.875854 3.232486 1.530685 6.031883 7.499326 7.123397 0.000000 2.658362 2.534726 3.098813 3.235754 3.043489 1.103716 2.188174 3.265252 4.395609 2.148568 3.985958 4.655894 5.512734 5.620218 4.502020 0.000000 4.227173 2.704567 2.450893 3.103979 3.538695 1.104994 2.130296 4.314665 4.574165 2.148404 4.102526 5.703603 5.899611 6.376174 5.114099 1.777561 0.000000 5.015975 6.024926 2.367810 4.358343 2.153779 4.064845 2.587196 3.400349 1.094593 4.658770 7.013966 3.904383 2.182309 3.438758 7.455385 4.734537 4.518351 0.000000 5.437336 2.056784 6.617042 3.761931 6.423194 4.405573 5.770888 6.369776 7.592403 3.276330 1.101548 7.445792 8.517852 8.451964 2.198452 4.516291 4.509139 7.904186 0.000000 5.146119 2.124814 5.908662 2.451107 5.534894 4.033098 5.068774 5.598041 6.493595 2.577065 1.104126 6.556514 7.334603 7.361453 2.190516 4.497882 4.294996 6.777215 1.810305 0.000000 2.812743 6.106869 5.821966 5.108341 3.458407 5.331531 4.805352 2.169719 3.903520 5.306657 6.672103 1.093545 3.440848 2.182656 6.029233 5.168616 6.416988 4.997605 7.664203 6.894544 0.000000 5.735169 7.665096 4.787766 5.772577 3.465020 6.026672 4.648600 3.903579 2.170036 6.329252 8.423023 3.438685 1.094498 2.182414 8.465347 6.503846 6.730557 2.518323 9.444557 8.169188 4.351329 0.000000 4.912100 7.691465 6.098534 6.069299 3.960255 6.501992 5.464477 3.427534 3.434918 6.576103 8.274434 2.170872 2.186902 1.095068 7.863121 6.664285 7.465072 4.354427 9.337000 8.211595 2.509375 2.526843 0.000000 5.253536 3.444821 7.704639 4.169812 6.702680 5.566120 6.619736 6.207861 7.783905 4.204325 2.167885 6.877606 8.333498 7.920793 1.105964 5.595421 6.102483 8.356788 2.542393 2.549022 6.808685 9.258367 8.586207 0.000000 3.654818 2.792881 6.326625 2.910159 5.028370 4.342425 5.161403 4.449131 6.098968 3.050789 2.181718 5.093027 6.589537 6.143144 1.102648 4.391643 5.109040 6.760624 3.111041 2.518920 5.079009 7.541273 6.834471 1.789453 0.000000 4.005149 2.727535 6.965893 4.055192 5.954760 4.663861 5.821652 5.344008 7.222135 3.638159 2.183985 6.150789 7.847138 7.372904 1.103460 4.379101 5.271778 7.858329 2.548971 3.107874 6.035437 8.870356 8.109843 1.790738 1.794470 0.000000 C11H11ClO3 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 0 215.56889999999993 AuxInfo=1/0/N:15,11,13,14,9,12,6,5,8,7,10,1,3,4,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:26ClOO1O1C3CC3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;;s3s5s6;s1s5;s5;s2s4s6;s2;s8;s9;s12s13;s11;s6;s6;s9;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8168551 0.3666566 0.3066427 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= 6786 NPrTT= 34277 LenC2= 6177 LenP2D= 20312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.91D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1110.24517188654 -1109.47793500960 0.767236876941 -1110.07684032704 -0.598905317448 -1110.41343408170 -0.336593754656 -1110.55084230628 -0.137408224579 -1110.57987355667 -0.029031250389 -1110.58998900150 -0.010115444831 -1110.59125657553 -0.001267574031 -1110.59138158321 -0.000125007683 -1110.59139797031 -0.000016387099 -1110.59139935947 -0.000001389158 -1110.59148960997 -0.000090250501 -1110.59148931402 0.000000295952 -1110.59148980757 -0.000000493550 -1110.59148990403 -0.000000096460 -1110.59148994074 -0.000000036708 -1110.59148994472 -0.000000003984 -1110.59148994477 -0.000000000046 -1110.59148994479 -0.000000000018 -1110.59148994479 -0.000000000004 -1110.59148994 20 1.106175905496e+03 -4.764736244354e+03 1.471754584045e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662805. 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= 16290 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= 8.81D-15 1.23D-09 XBig12= 3.20D+02 7.29D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.81D-15 1.23D-09 XBig12= 1.09D+02 1.90D+00. 78 vectors produced by pass 2 Test12= 8.81D-15 1.23D-09 XBig12= 3.65D-01 6.48D-02. 78 vectors produced by pass 3 Test12= 8.81D-15 1.23D-09 XBig12= 3.07D-04 1.44D-03. 59 vectors produced by pass 4 Test12= 8.81D-15 1.23D-09 XBig12= 5.18D-08 2.48D-05. 7 vectors produced by pass 5 Test12= 8.81D-15 1.23D-09 XBig12= 5.13D-12 2.17D-07. 3 vectors produced by pass 6 Test12= 8.81D-15 1.23D-09 XBig12= 1.29D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 381 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.854 0.653 142.995 -29.129 1.596 95.646 266.784 3.742 299.181 -85.552 0.386 185.690 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1207.600S 2018-04-10T02:33:11.000+02:00 -100.71996 -18.80878 -18.76854 -18.76609 -10.03822 -10.00929 -9.98905 -9.95918 -9.94601 -9.93527 -9.93453 -9.92838 -9.92698 -9.92628 -9.89546 -9.19909 -7.02467 -7.01128 -7.01081 -1.01165 -0.96545 -0.93535 -0.82556 -0.77542 -0.72982 -0.71130 -0.68942 -0.68285 -0.60248 -0.58317 -0.56419 -0.52449 -0.50234 -0.46900 -0.45941 -0.44327 -0.43867 -0.42614 -0.41610 -0.40258 -0.39738 -0.39582 -0.38359 -0.37292 -0.36402 -0.35324 -0.34373 -0.33495 -0.33135 -0.32894 -0.32308 -0.30348 -0.29709 -0.28239 -0.26102 -0.25110 -0.23891 -0.23254 -0.21743 -0.10862 -0.05951 -0.05066 -0.03582 -0.02776 0.04892 0.08152 0.08901 0.10171 0.10510 0.11276 0.11795 0.12522 0.13548 0.14908 0.15097 0.15438 0.16024 0.16839 0.18209 0.19353 0.19853 0.20243 0.20753 0.21158 0.22951 0.23681 0.25079 0.25542 0.26603 0.27101 0.27829 0.28100 0.30092 0.30760 0.31526 0.32346 0.32738 0.33873 0.34696 0.35474 0.36416 0.37123 0.37322 0.37684 0.38365 0.40454 0.41148 0.42042 0.42609 0.44320 0.45226 0.46933 0.48447 0.49632 0.50427 0.53296 0.53613 0.53922 0.56131 0.58864 0.59870 0.61757 0.64870 0.67296 0.69335 0.71179 0.72647 0.74313 0.76725 0.78354 0.79385 0.83176 0.84347 0.84597 0.86003 0.88492 0.90319 0.90938 0.92743 0.95138 0.95365 0.96455 0.97914 1.01733 1.04549 1.07466 1.07669 1.08904 1.10199 1.12001 1.12847 1.15278 1.16465 1.21630 1.26038 1.28697 1.35650 1.45015 1.64263 1.70272 1.73881 5.88700 5.90146 5.96372 8.85233 22.26365 22.41227 22.48248 22.49361 22.54279 22.55481 22.61051 22.63087 22.64718 22.65514 22.75404 41.50725 41.52170 41.55618 217.76068 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 O O O C C C C C C C C C C C H H H H H H H H H H H -0.055702 -0.259027 -0.213932 -0.234861 0.432466 -0.628606 0.167544 -0.299708 -0.329414 0.275275 -0.262235 -0.221539 -0.232912 -0.215976 -0.660249 0.277990 0.284614 0.280064 0.225024 0.235198 0.259452 0.240439 0.240678 0.216274 0.251148 0.227994 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 Cl O O O C C C C C C C C C C C -0.055702 -0.259027 -0.213932 -0.234861 0.432466 -0.066002 0.167544 -0.299708 -0.049349 0.275275 0.197987 0.037913 0.007527 0.024703 0.035168 0.00000 -1.24869410e-01 -1.16179291e+00 -1.50931083e-01 1.61854237e+02 6.53134078e-01 1.42995235e+02 -2.91292446e+01 1.59624181e+00 9.56456061e+01 -15.1152 -8.2066 -0.0023 -0.0022 -0.0009 4.1770 15.2826 28.1060 36.9878 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 13.5729 28.0371 36.7551 73.4375 94.1886 103.0681 120.6582 182.0063 214.9102 219.7488 254.7754 287.8360 312.8288 345.4858 408.3070 420.5142 431.0738 480.2600 494.7368 549.5721 571.4960 617.5098 657.4219 683.5062 731.7944 746.5788 770.6284 804.7322 820.9792 877.9535 905.7381 939.2961 969.1352 999.0823 1003.3405 1014.0487 1028.2373 1075.4551 1096.0123 1117.6106 1127.1416 1155.7417 1169.7153 1175.0166 1251.3117 1277.3527 1280.4794 1306.2751 1356.2581 1371.1446 1391.7317 1416.8481 1421.1275 1452.7951 1457.0995 1462.7041 1482.5979 1558.7400 1579.6531 1604.6301 1640.1509 2993.9769 3021.9475 3030.8701 3082.7100 3089.2135 3095.0122 3120.9939 3142.2092 3155.6073 3168.1815 3178.6576 3.5783 6.7942 4.7522 6.0747 4.6344 4.9340 4.7295 2.3294 2.1820 5.0014 2.9622 5.4998 3.3991 4.4681 5.7219 5.1749 3.3603 4.2793 3.2264 4.6080 4.5107 5.0832 5.6085 4.0469 3.1066 5.0756 1.3451 1.4008 2.8549 1.4212 3.5643 2.6117 1.4033 1.3992 4.2192 3.5641 3.6942 2.0542 2.2005 2.1560 2.3783 1.6607 1.3399 1.0695 1.5699 1.1769 2.3433 1.7057 1.3112 7.5795 1.2310 1.7574 1.2780 2.3670 1.0954 1.0431 1.0524 6.7494 8.3130 7.1734 9.0266 1.0362 1.0597 1.0596 1.0991 1.0973 1.1033 1.1060 1.0862 1.0903 1.0951 1.1004 0.0004 0.0031 0.0038 0.0193 0.0242 0.0309 0.0406 0.0455 0.0594 0.1423 0.1133 0.2685 0.1960 0.3142 0.5620 0.5392 0.3679 0.5815 0.4653 0.8200 0.8680 1.1420 1.4282 1.1139 0.9802 1.6668 0.4706 0.5345 1.1337 0.6454 1.7228 1.3576 0.7766 0.8229 2.5025 2.1593 2.3012 1.3998 1.5574 1.5866 1.7802 1.3070 1.0801 0.8700 1.4483 1.1314 2.2637 1.7148 1.4211 8.3957 1.4048 2.0786 1.5207 2.9435 1.3703 1.3149 1.3629 9.6620 12.2217 10.8824 14.3068 5.4724 5.7018 5.7348 6.1541 6.1697 6.2268 6.3474 6.3188 6.3967 6.4761 6.5509 0.3655 3.9203 0.1349 1.0534 2.4778 0.1396 1.0306 2.6254 2.7290 4.2418 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