Gaussian 09 GINC-KIMIK2022 CBGUSER 000286168 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.5043999999999 0 1 AuxInfo=1/0/N:14,12,9,10,11,8,13,1,2,3,7,5,6,4/E:(8,9,10)(12,13)/CRV:12.1,13.1/rA:26ClClClSO1O1NCCCCCCCHHHHHHHHHHHH/rB:;;;;;s5s6;s4;;s4s9;s7s8;s9;s1s2s3s8;s12;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31652.inp" -scrdir="/scratch/" chk=000286168.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286168 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 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 0 0 0 0 0 0 0 1 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 1 2 3 4 4 5 6 7 8 8 8 9 9 9 9 10 10 11 11 12 12 12 14 14 14 13 13 13 8 10 7 7 11 11 13 15 10 12 16 17 18 19 20 21 14 22 23 24 25 26 1.763 1.7583 1.7776 1.828 1.8242 1.2149 1.214 1.5216 1.5252 1.5284 1.1326 1.5228 1.5358 1.1103 1.1121 1.107 1.1058 1.1216 1.119 1.5264 1.1081 1.1089 1.0967 1.0959 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 8 5 5 6 4 4 4 11 11 13 10 10 10 12 12 16 4 4 4 9 9 18 7 7 7 8 8 20 9 9 9 14 14 22 1 1 1 2 2 3 12 12 12 24 24 25 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 6 11 11 11 13 15 13 15 15 12 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 14 22 23 22 23 23 2 3 8 3 8 8 24 25 26 25 26 26 103.1659 126.2919 117.8594 115.8388 105.5695 113.5736 109.0922 111.5372 109.406 107.6053 112.9354 111.1049 108.5411 109.9217 109.2733 104.7147 106.2468 110.4367 110.1372 111.5728 111.1156 107.3652 112.3621 106.8712 108.4513 111.8262 112.5131 104.3478 111.3917 109.9922 110.3316 109.7744 109.6228 105.5646 108.0433 106.4019 112.479 106.5098 114.5598 108.3767 111.0193 111.8872 111.7601 107.2484 107.1983 107.4761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D56 D57 10 10 10 8 8 8 5 5 5 6 6 6 4 4 4 13 13 13 15 15 15 4 4 4 11 11 11 15 15 15 12 12 12 16 16 16 17 17 17 10 10 10 16 16 16 17 17 17 9 9 9 22 22 22 23 23 23 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 8 8 8 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 13 15 9 18 19 8 20 21 8 20 21 7 20 21 7 20 21 7 20 21 1 2 3 1 2 3 1 2 3 4 18 19 4 18 19 4 18 19 14 22 23 14 22 23 14 22 23 24 25 26 24 25 26 24 25 26 143.411 -94.0845 25.9311 -177.1885 61.6609 -56.7559 16.3049 -106.7111 141.3157 -164.7646 72.2194 -39.7538 -148.5598 -28.3732 88.6895 87.6406 -152.1727 -35.11 -31.2916 88.895 -154.0423 68.9244 -54.9686 -173.7225 -171.9298 64.1773 -54.5767 -51.9307 -175.8236 65.4224 -74.0326 46.3858 166.1698 50.0169 170.4352 -69.7808 164.6386 -74.9431 44.8409 -176.5651 -54.616 61.4438 58.7383 -179.3126 -63.2528 -55.6516 66.2975 -177.6427 -179.8207 60.3977 -60.1879 58.1043 -61.6773 177.737 -57.4204 -177.202 62.2124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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= 7750 NPrTT= 36372 LenC2= 6630 LenP2D= 19868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.74D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00242 0.00287 0.00347 0.00416 0.00418 0.00678 0.01076 0.03372 0.03559 0.04143 0.04279 0.04815 0.04826 0.05070 0.05090 0.05160 0.05483 0.05515 0.05548 0.06035 0.07783 0.08265 0.08728 0.08951 0.09241 0.09257 0.11053 0.12157 0.12452 0.13202 0.13525 0.15873 0.15996 0.16018 0.16353 0.18469 0.21090 0.21819 0.21940 0.22206 0.23033 0.23853 0.24712 0.25157 0.25839 0.25957 0.27214 0.28428 0.28606 0.29015 0.29566 0.29820 0.29957 0.30352 0.31484 0.31678 0.32372 0.32534 0.32596 0.32754 0.32859 0.32968 0.33122 0.33699 0.33788 0.34117 0.34140 0.35100 0.39783 0.81551 0.93940 RFO step: Lambda=-9.41631219D-08. 1 2 3 0.00248811 0.00000322 0.00000000 0.00000152 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 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 A44 A45 A46 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 D56 D57 3.50980 3.52487 3.56100 3.58759 3.61320 2.42824 2.42159 2.91456 2.90925 2.90942 2.09084 2.90603 2.92426 2.09458 2.09719 2.08454 2.08532 2.08437 2.07953 2.91635 2.09482 2.09267 2.08788 2.09100 2.09065 1.73960 2.18668 2.07417 2.02101 1.92343 1.95068 1.85994 1.96606 1.88166 1.87697 1.99791 1.91668 1.87061 1.91729 1.90079 1.85453 1.91049 1.87317 1.86716 1.94595 1.94447 1.91951 1.96369 1.82365 1.84631 1.92791 1.99194 1.90092 1.95743 1.90353 1.91438 1.91660 1.91486 1.85416 1.90467 1.87894 1.93998 1.88261 1.94659 1.90892 1.94234 1.93992 1.93765 1.88113 1.88068 1.87939 2.24699 -1.83589 0.20995 -3.04189 1.12677 -0.93275 0.37125 -1.72074 2.55713 -2.82266 1.36853 -0.63678 -2.31561 -0.28513 1.86354 1.77598 -2.47672 -0.32805 -0.29215 1.73833 -2.39618 1.06815 -1.06172 3.14050 -3.03828 1.11503 -0.96594 -0.96741 -3.09728 1.10494 -1.15068 0.91918 3.07098 1.01525 3.08512 -1.04627 3.02264 -1.19068 0.96112 -3.09546 -0.96853 1.05542 1.02212 -3.13414 -1.11019 -1.00235 1.12457 -3.13466 -3.14138 1.04493 -1.04660 1.02237 -1.07451 3.11714 -1.00935 -3.10622 1.08543 0.00006 0.00002 -0.00009 0.00001 -0.00005 -0.00011 0.00007 -0.00003 0.00005 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00005 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00003 0.00000 -0.00014 -0.00011 -0.00022 -0.00012 0.00008 -0.00002 -0.00005 -0.00018 0.00006 0.00007 -0.00001 0.00003 -0.00003 0.00001 -0.00001 -0.00005 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00006 0.00009 0.00000 0.00018 -0.00002 -0.00015 0.00012 -0.00011 -0.00005 -0.00010 -0.00007 0.00009 0.00008 0.00003 -0.00004 -0.00024 0.00013 0.00008 0.00001 0.00005 -0.00002 -0.00009 0.00015 -0.00011 0.00014 -0.00001 -0.00007 0.00003 0.00001 0.00002 -0.00008 0.00001 0.00000 -0.00005 -0.00006 0.00003 0.00000 0.00011 -0.00003 -0.00002 0.00002 0.00003 -0.00001 -0.00003 0.00000 0.00043 0.00071 0.00055 -0.00010 -0.00004 -0.00013 -0.00108 -0.00129 -0.00123 -0.00060 -0.00081 -0.00075 0.00174 0.00195 0.00196 0.00153 0.00175 0.00175 0.00159 0.00181 0.00181 -0.00035 -0.00038 -0.00042 -0.00003 -0.00006 -0.00010 -0.00012 -0.00015 -0.00020 -0.00026 -0.00026 -0.00024 -0.00028 -0.00027 -0.00026 -0.00031 -0.00030 -0.00028 -0.00022 -0.00029 -0.00027 -0.00012 -0.00019 -0.00017 -0.00014 -0.00021 -0.00019 0.00006 0.00007 0.00003 0.00008 0.00009 0.00005 0.00011 0.00012 0.00008 0.00023 0.00004 -0.00026 0.00004 -0.00025 -0.00011 0.00008 -0.00008 0.00014 0.00005 -0.00001 0.00007 -0.00005 -0.00001 0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00001 0.00001 0.00012 0.00015 0.00005 -0.00021 -0.00006 0.00019 -0.00013 -0.00012 0.00001 0.00010 -0.00010 0.00000 0.00006 0.00000 0.00007 -0.00002 0.00010 0.00007 0.00013 -0.00019 -0.00005 -0.00004 -0.00009 -0.00008 -0.00008 0.00007 0.00015 -0.00001 0.00005 -0.00009 0.00002 -0.00001 0.00000 0.00003 -0.00015 0.00002 -0.00002 0.00018 -0.00015 0.00014 -0.00003 -0.00002 0.00004 0.00000 0.00001 0.00001 -0.00023 -0.00028 -0.00014 -0.00260 -0.00247 -0.00253 -0.00172 -0.00171 -0.00163 -0.00183 -0.00182 -0.00174 0.00133 0.00122 0.00138 0.00120 0.00110 0.00126 0.00115 0.00105 0.00120 -0.00018 0.00014 -0.00008 -0.00019 0.00012 -0.00009 -0.00019 0.00013 -0.00009 -0.00080 -0.00077 -0.00100 -0.00088 -0.00085 -0.00107 -0.00087 -0.00084 -0.00107 -0.00063 -0.00067 -0.00067 -0.00055 -0.00059 -0.00060 -0.00057 -0.00061 -0.00061 -0.00023 -0.00020 -0.00022 -0.00015 -0.00011 -0.00013 -0.00017 -0.00014 -0.00016 0.00025 0.00005 -0.00039 -0.00007 -0.00048 -0.00023 0.00016 -0.00009 0.00009 -0.00013 0.00005 0.00014 -0.00006 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00012 0.00008 0.00014 -0.00021 0.00012 0.00018 -0.00028 0.00000 -0.00010 0.00004 -0.00020 -0.00007 0.00016 0.00008 0.00010 -0.00006 -0.00015 0.00019 0.00022 -0.00018 0.00000 -0.00006 -0.00018 0.00007 -0.00019 0.00021 0.00014 -0.00008 0.00008 -0.00008 0.00004 -0.00009 0.00001 0.00003 -0.00020 -0.00005 0.00002 0.00017 -0.00005 0.00012 -0.00005 0.00000 0.00007 -0.00001 -0.00002 0.00001 0.00020 0.00043 0.00041 -0.00270 -0.00252 -0.00266 -0.00280 -0.00300 -0.00287 -0.00243 -0.00263 -0.00250 0.00306 0.00318 0.00334 0.00273 0.00285 0.00301 0.00274 0.00286 0.00302 -0.00052 -0.00024 -0.00050 -0.00022 0.00007 -0.00019 -0.00031 -0.00003 -0.00029 -0.00107 -0.00103 -0.00124 -0.00116 -0.00112 -0.00133 -0.00118 -0.00114 -0.00135 -0.00084 -0.00096 -0.00094 -0.00067 -0.00078 -0.00077 -0.00070 -0.00081 -0.00080 -0.00018 -0.00013 -0.00019 -0.00007 -0.00002 -0.00008 -0.00006 -0.00002 -0.00008 3.51005 3.52492 3.56061 3.58752 3.61272 2.42800 2.42176 2.91446 2.90934 2.90929 2.09089 2.90618 2.92421 2.09460 2.09717 2.08457 2.08532 2.08436 2.07955 2.91634 2.09484 2.09266 2.08790 2.09100 2.09065 1.73972 2.18677 2.07431 2.02080 1.92356 1.95085 1.85967 1.96607 1.88156 1.87701 1.99771 1.91661 1.87076 1.91737 1.90089 1.85447 1.91035 1.87336 1.86738 1.94577 1.94447 1.91945 1.96351 1.82372 1.84613 1.92812 1.99208 1.90084 1.95751 1.90345 1.91442 1.91651 1.91487 1.85419 1.90447 1.87889 1.94000 1.88279 1.94654 1.90904 1.94229 1.93992 1.93772 1.88112 1.88066 1.87941 2.24720 -1.83546 0.21037 -3.04460 1.12425 -0.93541 0.36845 -1.72374 2.55426 -2.82509 1.36590 -0.63928 -2.31255 -0.28195 1.86688 1.77871 -2.47388 -0.32504 -0.28941 1.74119 -2.39316 1.06763 -1.06196 3.13999 -3.03850 1.11510 -0.96613 -0.96772 -3.09731 1.10465 -1.15175 0.91815 3.06974 1.01409 3.08399 -1.04760 3.02146 -1.19182 0.95977 -3.09630 -0.96949 1.05448 1.02145 -3.13493 -1.11095 -1.00305 1.12376 -3.13546 -3.14155 1.04480 -1.04679 1.02230 -1.07453 3.11706 -1.00941 -3.10624 1.08535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000020 0.007627 0.002488 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.272707e-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 1 2 3 4 4 5 6 7 8 8 8 9 9 9 9 10 10 11 11 12 12 12 14 14 14 13 13 13 8 10 7 7 11 11 13 15 10 12 16 17 18 19 20 21 14 22 23 24 25 26 1.8573 1.8653 1.8844 1.8985 1.912 1.285 1.2815 1.5423 1.5395 1.5396 1.1064 1.5378 1.5475 1.1084 1.1098 1.1031 1.1035 1.103 1.1004 1.5433 1.1085 1.1074 1.1049 1.1065 1.1063 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A44 A45 A46 8 5 5 6 4 4 4 11 11 13 10 10 10 12 12 16 4 4 4 9 9 18 7 7 7 8 8 20 9 9 9 14 14 22 1 1 1 2 2 3 12 12 12 24 24 25 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 6 11 11 11 13 15 13 15 15 12 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 14 22 23 22 23 23 2 3 8 3 8 8 24 25 26 25 26 26 99.6716 125.2878 118.8412 115.7952 110.2046 111.7657 106.5669 112.6472 107.8113 107.5423 114.4717 109.8177 107.1778 109.8525 108.9072 106.2566 109.4632 107.3246 106.9803 111.495 111.4097 109.9798 112.511 104.4875 105.7858 110.461 114.1297 108.9147 112.1527 109.0642 109.6856 109.8131 109.7134 106.2354 109.1296 107.6556 111.1529 107.8658 111.5312 109.3733 111.2881 111.1493 111.0193 107.7808 107.755 107.6814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D55 D56 10 10 10 8 8 8 5 5 5 6 6 6 4 4 4 13 13 13 15 15 15 4 4 4 11 11 11 15 15 15 12 12 12 16 16 16 17 17 17 10 10 10 16 16 16 17 17 17 9 9 9 22 22 22 23 23 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 8 8 8 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 11 13 15 9 18 19 8 20 21 8 20 21 7 20 21 7 20 21 7 20 21 1 2 3 1 2 3 1 2 3 4 18 19 4 18 19 4 18 19 14 22 23 14 22 23 14 22 23 24 25 26 24 25 26 24 25 128.7432 -105.189 12.0293 -174.2876 64.5589 -53.4425 21.2709 -98.5913 146.5126 -161.7267 78.4111 -36.485 -132.6748 -16.3366 106.7732 101.756 -141.9058 -18.7959 -16.739 99.5992 -137.2909 61.2007 -60.8319 179.9372 -174.0808 63.8866 -55.3443 -55.4284 -177.461 63.3081 -65.9293 52.6654 175.9542 58.1695 176.7642 -59.947 173.1846 -68.2207 55.0681 -177.3566 -55.4929 60.4713 58.5632 -179.5732 -63.609 -57.4304 64.4333 -179.6026 -179.9877 59.8702 -59.966 58.5773 -61.5647 178.5991 -57.8314 -177.9734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.5043999999999 AuxInfo=1/0/N:14,12,9,10,11,8,13,1,2,3,7,5,6,4/E:(8,9,10)(12,13)/CRV:12.1,13.1/rA:26ClClClSO1O1NCCCCCCCHHHHHHHHHHHH/rB:;;;;;s5s6;s4;;s4s9;s7s8;s9;s1s2s3s8;s12;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.849576 0.000000 2.835130 2.833378 0.000000 3.479072 3.351229 4.384541 0.000000 4.550696 4.817789 2.950944 4.298292 0.000000 5.834265 4.955437 3.697656 4.965987 2.166949 0.000000 4.776659 4.313640 2.980568 4.005280 1.214895 1.213984 0.000000 2.739491 2.767994 2.684989 1.828036 2.713270 3.616535 2.531285 0.000000 4.796472 5.619611 6.623014 2.683441 6.320023 7.379543 6.340779 4.196993 0.000000 3.524241 4.624517 5.197182 1.824185 4.932940 6.178162 5.062358 2.861549 1.522780 0.000000 4.107787 3.246754 3.016641 2.676683 2.349250 2.323624 1.521608 1.525195 5.223090 4.067232 0.000000 4.916044 5.504187 7.040871 3.260402 7.304763 8.219774 7.214049 4.851805 1.535770 2.549540 5.933703 0.000000 1.762995 1.758305 1.777621 2.812942 3.437485 4.255096 3.307568 1.528434 5.012163 3.690775 2.524657 5.301475 0.000000 6.421213 6.891890 8.553201 4.603301 8.690790 9.528706 8.567412 6.295632 2.529516 3.896132 7.266825 1.526378 6.806288 0.000000 2.850913 3.733077 2.899661 2.445152 2.257198 3.797277 2.589330 1.132553 4.247382 2.777426 2.181001 5.140627 2.160073 6.574589 0.000000 5.553446 5.963815 7.027853 2.779919 6.413128 7.237050 6.303212 4.426186 1.110279 2.183839 5.162180 2.180209 5.454330 2.770318 4.556621 0.000000 5.384653 6.578838 7.331579 3.665611 6.859275 8.112400 7.035091 4.989271 1.112088 2.152346 6.061876 2.173202 5.808834 2.736386 4.823789 1.759749 0.000000 2.780271 4.440504 4.937906 2.441965 5.169252 6.579084 5.415330 3.064798 2.187192 1.106964 4.492007 2.728301 3.448751 4.158547 2.922807 3.108448 2.611796 0.000000 3.966794 5.269966 5.300942 2.437114 4.486809 5.937705 4.802547 3.015148 2.180611 1.105849 4.089238 3.499529 4.059492 4.692320 2.548419 2.604860 2.409995 1.782971 0.000000 4.922816 4.020485 4.133582 2.622467 2.966489 2.697400 2.136306 2.203666 4.973570 4.051443 1.121576 5.789685 3.462647 6.980692 2.749114 4.682082 5.812777 4.722631 4.022319 0.000000 4.384058 2.749092 3.046045 3.171904 3.167183 2.514098 2.155288 2.210288 5.844438 4.785304 1.119007 6.321989 2.647515 7.633989 3.102267 5.774253 6.780756 5.131694 4.995279 1.769782 0.000000 4.458682 5.459045 6.894514 3.695988 7.462103 8.550530 7.483873 5.009414 2.179464 2.765871 6.272484 1.108080 5.195505 2.168432 5.220162 3.099222 2.552168 2.483341 3.717899 6.312402 6.653031 0.000000 4.714560 4.749890 6.624060 2.861526 7.099235 7.766845 6.844195 4.497282 2.184403 2.824243 5.450886 1.108880 4.849609 2.167087 5.020846 2.545760 3.098372 3.041676 3.876485 5.324746 5.666727 1.765461 0.000000 6.788650 7.112194 9.012406 5.261772 9.440218 10.205066 9.265769 6.920329 3.488612 4.715289 7.904453 2.175633 7.243459 1.096682 7.296866 3.778675 3.752182 4.822609 5.606952 7.682774 8.150276 2.504503 2.498253 0.000000 6.864428 7.687419 9.113153 5.255766 9.109631 10.126156 9.112059 6.862154 2.804937 4.207159 7.908421 2.185864 7.412926 1.095908 6.977348 3.141654 2.553965 4.407694 4.834807 7.625788 8.384389 2.539765 3.093617 1.765352 0.000000 7.030693 7.198963 8.905887 4.700314 8.807338 9.466347 8.587117 6.491767 2.801499 4.239231 7.267304 2.184500 7.170777 1.096188 6.822823 2.587247 3.092712 4.740271 4.949965 6.823114 7.619746 3.093626 2.539620 1.765008 1.767534 0.000000 0.6454083 0.2523068 0.2162270 -18.81292 -14.23293 -10.08153 -9.98495 -9.98092 -9.93619 -9.91144 -9.89839 -9.88440 -9.21628 -9.21593 -9.20985 -7.70344 -7.04246 -7.04213 -7.03592 -7.02763 -7.02752 -7.02745 -7.02694 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.73499 -100.73465 -100.72816 -88.09993 -18.81536 -18.81292 -14.23293 -10.08153 -9.98495 -9.98092 -9.93619 -9.91144 -9.89839 -9.88440 -9.21628 -9.21593 -9.20985 -7.70344 -7.04246 -7.04213 -7.03592 -7.02763 -7.02752 -7.02745 -7.02694 -7.02141 -7.02092 -5.72724 -5.72134 -5.71180 -1.18990 -1.02263 -0.91890 -0.80462 -0.79351 -0.78944 -0.76001 -0.71954 -0.68120 -0.62815 -0.58374 -0.56249 -0.54194 -0.52956 -0.52616 -0.50611 -0.47582 -0.46888 -0.46250 -0.45045 -0.42974 -0.41367 -0.40283 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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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74385 1.22399 0.97472 1.01049 1.09205 0.89482 1.79841 1.80146 1.78833 0.22717 0.22692 0.22827 0.87377 0.91305 0.74308 0.78503 0.88926 0.58537 0.74385 1.22399 0.97468 1.01064 1.09228 0.89548 1.80359 1.79125 1.79335 0.22668 0.22797 0.22775 0.94094 0.78089 0.80763 0.90235 0.68090 0.67433 0.74386 1.22398 0.97474 1.01066 1.09079 0.89971 1.78285 1.80364 1.80176 0.22894 0.22664 0.22697 0.67076 0.94147 0.91589 0.46167 0.91657 0.88488 0.74104 1.22736 0.97754 1.00833 1.07091 0.86746 1.78836 1.81152 1.79671 0.21261 0.20876 0.21134 0.57066 0.86914 0.67692 0.28353 0.88833 0.53111 1.13261 0.85891 0.98330 0.90928 1.31187 1.09016 0.94701 0.41958 0.34010 0.18059 1.13261 0.85891 0.98442 0.90935 1.07727 1.12213 1.14691 0.26679 0.36319 0.30528 1.15955 0.83065 0.91410 0.50048 1.00939 0.99223 0.96958 0.16051 0.24785 0.05119 1.17432 0.81408 0.70666 0.70026 0.84526 0.86220 0.91741 0.10424 0.10266 0.15469 1.17428 0.81425 0.72318 0.61690 0.85298 0.89148 0.91971 0.05041 0.11780 0.21462 1.17429 0.81415 0.71964 0.77634 0.86770 0.94275 0.85696 0.08780 0.29766 0.12840 1.17435 0.81406 0.73673 0.66771 0.81159 0.91619 0.90186 0.07472 0.17847 0.11100 1.17428 0.81432 0.72549 0.59484 0.87253 0.86965 0.92099 0.05459 0.11720 0.18560 1.17459 0.81362 0.71119 0.94796 0.80557 0.89608 0.81274 0.21562 0.21385 0.22972 1.17422 0.81436 0.72615 0.67561 0.87669 0.92427 0.91986 0.13452 0.23192 0.21597 0.48578 0.16488 0.50984 0.27264 0.51074 0.27288 0.50719 0.22473 0.51121 0.21626 0.49543 0.20852 0.49575 0.21583 0.51374 0.28879 0.51220 0.26705 0.51432 0.26165 0.51472 0.27444 0.51441 0.27146 4.2025 0.2761 -0.0554 4.2120 -120.1937 -116.1209 -111.8608 7.9593 2.6788 0.8765 -4.1352 -0.0625 4.1977 7.9593 2.6788 0.8765 54.6650 52.7865 -34.5992 14.5426 -8.9127 3.9767 4.2562 15.2978 -15.2039 -2.7181 -4811.2931 -1281.5156 -744.5807 150.3426 -61.8415 43.1476 144.9861 -9.8341 140.8778 -1051.2310 -931.6308 -334.4519 75.2749 0.8294 25.8574 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 0 268.5043999999999 AuxInfo=1/0/N:14,12,9,10,11,8,13,1,2,3,7,5,6,4/E:(8,9,10)(12,13)/CRV:12.1,13.1/rA:26ClClClSO1O1NCCCCCCCHHHHHHHHHHHH/rB:;;;;;s5s6;s4;;s4s9;s7s8;s9;s1s2s3s8;s12;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.033064 0.000000 3.020523 3.030995 0.000000 3.414193 3.422180 4.557054 0.000000 4.921746 5.242956 3.614106 4.247339 0.000000 6.106404 5.228549 4.012581 5.131050 2.279413 0.000000 5.014960 4.569406 3.360942 4.050402 1.284968 1.281452 0.000000 2.807793 2.820917 2.801094 1.898473 2.806654 3.701733 2.562611 0.000000 4.887186 6.023952 6.823529 2.824911 5.846917 7.315698 6.143602 4.304758 0.000000 3.656661 4.947109 5.342845 1.912023 4.476714 6.044544 4.815094 2.911991 1.537807 0.000000 4.215403 3.285493 3.148039 2.827216 2.437599 2.396028 1.542317 1.539510 5.331398 4.076608 0.000000 4.968698 6.012313 7.322369 3.330444 7.010692 8.325598 7.166810 4.987624 1.547454 2.594417 6.125031 0.000000 1.857306 1.865282 1.884402 2.853461 3.798775 4.463819 3.505389 1.539597 5.212033 3.846649 2.562379 5.550888 0.000000 6.481687 7.431710 8.860182 4.720574 8.353047 9.647356 8.521744 6.460663 2.564624 3.956265 7.497437 1.543266 7.079174 0.000000 2.916836 3.784524 2.971406 2.454840 2.227147 3.788168 2.521574 1.106426 4.193871 2.682247 2.153212 5.098369 2.149747 6.557622 0.000000 5.657597 6.343506 7.267198 2.976635 5.926597 7.190477 6.116432 4.564238 1.108405 2.179258 5.308382 2.188182 5.668136 2.802592 4.546725 0.000000 5.444678 6.948389 7.432906 3.799116 6.229750 7.916392 6.719410 5.048222 1.109783 2.145818 6.101263 2.176968 5.951811 2.779336 4.722265 1.774510 0.000000 2.925407 4.846458 5.041657 2.475638 4.746719 6.443786 5.175755 3.077167 2.196546 1.103094 4.478686 2.820596 3.607631 4.253419 2.743745 3.106448 2.553803 0.000000 4.176846 5.451391 5.346335 2.471020 3.768309 5.523472 4.302020 2.963517 2.195789 1.103506 3.895501 3.548352 4.136482 4.755707 2.426418 2.536837 2.465314 1.807318 0.000000 4.951946 3.891746 4.240832 2.714571 2.951419 2.760693 2.108676 2.184925 5.058650 4.035987 1.103001 5.905482 3.426069 7.147469 2.768424 4.814807 5.871393 4.681275 3.832595 0.000000 4.478965 2.838390 2.970577 3.494555 3.230412 2.498921 2.124417 2.228497 6.196333 4.969819 1.100441 6.816419 2.644528 8.198651 3.015237 6.184208 7.034064 5.281966 4.916490 1.792903 0.000000 4.479559 5.974533 7.125772 3.706738 7.183120 8.630921 7.422100 5.103335 2.178085 2.807171 6.418724 1.108532 5.414885 2.184089 5.134456 3.097530 2.529741 2.581464 3.805239 6.382539 7.074369 0.000000 4.756009 5.278919 6.979805 2.882945 6.952278 8.000591 6.911269 4.653324 2.185280 2.854568 5.699115 1.107394 5.126720 2.181957 5.002243 2.546263 3.094783 3.148521 3.875533 5.453765 6.257516 1.772454 0.000000 6.825995 7.688483 9.353480 5.347370 9.191688 10.408936 9.293037 7.092773 3.529188 4.784433 8.168837 2.200110 7.530968 1.104861 7.283377 3.818613 3.796888 4.942602 5.682177 7.859495 8.773653 2.531998 2.525201 0.000000 6.923501 8.210470 9.353917 5.383353 8.652363 10.135863 8.971323 6.999712 2.831068 4.258540 8.086300 2.199607 7.656137 1.106511 6.931308 3.165066 2.589855 4.471539 4.917542 7.769082 8.869366 2.549882 3.109037 1.786549 0.000000 7.104596 7.713222 9.238022 4.843736 8.452337 9.593191 8.542887 6.670755 2.829754 4.283822 7.517144 2.197821 7.449888 1.106325 6.826899 2.614351 3.140790 4.819068 4.964674 7.013283 8.222145 3.109759 2.549825 1.786104 1.786598 0.000000 0.5503392 0.2466211 0.2040326 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= 187 187 187 187 187 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 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= 7750 NPrTT= 36372 LenC2= 6561 LenP2D= 19552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.39D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 188 188 188 189 189 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2255.91604286919 -2256.06023638286 -0.144193513665 -2256.27451189914 -0.214275516287 -2256.24702046392 0.027491435225 -2256.26444928684 -0.017428822916 -2256.30692336303 -0.042474076191 -2256.30884630956 -0.001922946537 -2256.30906297697 -0.000216667410 -2256.30906978735 -0.000006810378 -2256.30933135853 -0.000261571182 -2256.30933160701 -0.000000248476 -2256.30933116244 0.000000444569 -2256.30933166297 -0.000000500525 -2256.30933178971 -0.000000126741 -2256.30933179177 -0.000000002059 -2256.30933179182 -0.000000000056 -2256.30933179183 -0.000000000011 -2256.30933179183 0.000000000008 -2256.30933179 18 2.250474399950e+03 -8.319751573730e+03 2.324160310133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65340640e+00 1.08621986e-01 -2.18081444e-02 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 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.030973529 -0.007902772 0.039245867 0.009932190 -0.031114599 -0.041328961 -0.051153791 -0.000031853 0.014489752 0.007997737 -0.008237610 -0.022666859 0.001295141 0.036109584 0.090165376 -0.070789543 0.014645747 -0.066108068 0.055936795 -0.034732297 -0.024733676 -0.005209700 0.013577353 0.009594173 0.010065596 0.004919447 0.005035435 0.004951376 0.009003178 0.022132212 0.007635985 -0.005895028 -0.022302511 -0.001035397 -0.004082144 -0.001987934 0.000664480 0.021192188 -0.001540544 0.004398281 -0.004343730 -0.001634217 -0.000862409 -0.009742729 -0.012964810 -0.002007255 -0.000919544 0.000072368 -0.000857121 -0.002489854 0.000114226 0.001778086 0.000647175 -0.002964139 -0.001489999 0.000429678 -0.002480185 -0.005259040 -0.002609130 0.010984566 -0.001724074 0.006637008 0.008408368 -0.000316366 0.001208953 0.001252926 -0.000177402 0.001437269 0.000488922 0.002873939 -0.005056531 -0.001115014 0.002794080 0.003489895 0.005315702 -0.000415117 0.003860347 -0.005472976 0.090165376 0.021377386 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2256.34745088408 -2256.34752175473 -0.000070870651 -2256.34751992275 0.000001831983 -2256.34752157639 -0.000001653640 -2256.34776291614 -0.000241339757 -2256.34775288333 0.000010032816 -2256.34776327102 -0.000010387688 -2256.34776346633 -0.000000195312 -2256.34776368329 -0.000000216960 -2256.34776369930 -0.000000016009 -2256.34776369968 -0.000000000381 -2256.34776369973 -0.000000000056 -2256.34776369974 -0.000000000007 -2256.34776370 13 2.249174925045e+03 -8.213126814729e+03 2.271765602655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.736890 -100.735750 -100.733941 -88.105356 -18.825113 -18.823141 -14.227823 -10.096715 -9.992477 -9.988474 -9.943873 -9.915594 -9.902687 -9.890338 -9.215652 -9.214454 -9.212595 -7.705943 -7.042286 -7.040979 -7.038999 -7.027339 -7.027142 -7.026297 -7.025932 -7.024458 -7.024255 -5.729812 -5.724579 -5.714526 -1.133051 -0.980382 -0.877104 -0.792064 -0.777682 -0.774620 -0.750882 -0.714980 -0.678705 -0.630130 -0.586076 -0.568794 -0.543342 -0.528095 -0.505459 -0.500051 -0.470150 -0.455475 -0.450434 -0.440745 -0.427660 -0.410820 -0.399269 -0.391848 -0.383788 -0.374269 -0.346126 -0.339139 -0.318148 -0.317324 -0.313028 -0.307885 -0.303086 -0.297783 -0.292093 -0.291042 -0.288492 -0.285597 -0.278568 -0.272758 -0.259654 -0.217478 -0.143597 -0.105015 -0.074932 -0.055404 -0.021200 -0.014384 0.039223 0.071325 0.077111 0.090407 0.094721 0.107934 0.117751 0.122836 0.134173 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137.016884 137.016912 137.016910 121.096257 29.116683 29.116764 22.048535 15.961958 15.957473 15.955742 15.957421 15.958197 15.958987 15.957736 21.398226 21.398270 21.398335 18.393267 20.478290 20.478540 20.478832 20.497891 20.498239 20.497756 20.498342 20.497729 20.498146 17.452762 17.460870 17.473878 2.522570 2.832417 2.110386 1.897266 3.074996 3.097791 1.611066 1.826626 1.697517 1.997867 2.300688 1.688440 1.914521 1.323955 1.640312 1.946538 2.132951 1.896889 1.695482 1.983372 1.260038 1.172615 1.213241 1.504624 1.475286 1.253744 1.301895 1.400102 2.228821 2.153627 1.653341 1.443000 1.970147 1.399462 2.434518 2.435106 2.467583 1.588204 2.584509 2.384630 2.570162 1.965326 2.798733 3.025201 2.550714 2.609269 2.019302 2.300199 2.502699 1.485043 1.493949 1.434220 1.227573 1.388936 1.229739 1.677688 1.615133 1.389367 1.491435 1.167731 1.483581 1.466958 1.208233 1.490106 1.173868 1.608055 2.053069 1.698374 1.673177 1.615938 2.091795 1.421757 1.308551 1.795957 1.345370 1.652447 1.968315 1.825899 1.612804 2.234426 1.835836 1.905494 1.776500 1.896941 2.279389 2.560897 2.514805 2.503657 2.068779 2.507483 2.400273 2.340181 2.575597 2.880388 2.933143 2.676204 2.851475 2.757923 2.894790 2.869508 2.664355 2.883911 2.684975 2.869785 2.911299 2.988525 2.826038 2.884454 2.577513 2.826941 2.782861 2.844555 2.958019 3.095012 2.985995 3.426422 3.240652 3.086744 3.362827 3.555405 3.002318 3.450542 2.626571 2.898428 2.787335 2.589340 2.838296 2.798763 2.727762 2.640470 2.924186 2.835802 3.212338 2.800082 4.886495 5.324844 13.889865 13.854451 13.883554 16.523046 16.524123 16.553098 16.515110 16.528899 16.544592 16.542248 16.565225 16.511084 29.721483 34.736344 34.796579 34.798355 57.406666 57.412793 57.402102 57.401629 57.384718 57.388730 57.370886 80.074474 105.850730 105.839500 495.183539 561.647868 561.831014 561.847278 2.249174925045D+03 PT2624.400S 2018-03-28T01:40:27.000+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 Cl Cl S O O N C C C C C C C H H H H H H H H H H H H 0.199967 0.201455 0.194210 0.258368 -0.173417 -0.166866 0.164484 -0.381772 -0.375611 -0.665686 -0.386672 -0.329488 -0.820945 -0.693572 0.349343 0.217518 0.216373 0.268081 0.272535 0.296052 0.288416 0.197466 0.220750 0.224031 0.210842 0.214138 0.00000 -18.82314 -14.22782 -10.09671 -9.99248 -9.98847 -9.94387 -9.91559 -9.90269 -9.89034 -9.21565 -9.21445 -9.21259 -7.70594 -7.04229 -7.04098 -7.03900 -7.02734 -7.02714 -7.02630 -7.02593 -7.02446 -7.02425 -5.72981 -5.72458 -5.71453 -1.13305 -0.98038 -0.87710 -0.79206 -0.77768 -0.77462 -0.75088 -0.71498 -0.67871 -0.63013 -0.58608 -0.56879 -0.54334 -0.52810 -0.50546 -0.50005 -0.47015 -0.45547 -0.45043 -0.44075 -0.42766 -0.41082 -0.39927 -0.39185 -0.38379 -0.37427 -0.34613 -0.33914 -0.31815 -0.31732 -0.31303 -0.30789 -0.30309 -0.29778 -0.29209 -0.29104 -0.28849 -0.28560 -0.27857 -0.27276 -0.25965 -0.21748 -0.14360 -0.10502 -0.07493 -0.05540 -0.02120 -0.01438 0.03922 0.07132 0.07711 0.09041 0.09472 0.10793 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.73689 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74387 1.22396 0.97497 1.01082 1.09619 0.90577 1.79560 1.80068 1.79030 0.22782 0.22730 0.22842 0.83309 0.89893 0.76399 0.77301 0.90034 0.68080 0.74387 1.22396 0.97492 1.01105 1.09519 0.90836 1.80321 1.79289 1.79044 0.22705 0.22821 0.22845 0.93204 0.79660 0.76471 0.93013 0.75648 0.68063 0.74388 1.22396 0.97499 1.01104 1.09471 0.90948 1.78363 1.80270 1.80010 0.22928 0.22713 0.22748 0.67490 0.92468 0.89025 0.55822 0.93725 0.88248 0.74108 1.22730 0.97838 1.00807 1.07611 0.88650 1.78730 1.80916 1.79767 0.21311 0.20942 0.21157 0.55120 0.83478 0.68321 0.32007 0.85125 0.59679 1.13277 0.85881 0.99281 0.93027 1.22728 1.12965 0.92819 0.40765 0.36142 0.23193 1.13278 0.85880 0.99456 0.93104 0.94927 1.20453 1.12753 0.24047 0.39625 0.34448 1.15975 0.83057 0.91307 0.57473 0.96029 0.98182 0.94479 0.14616 0.21793 0.11687 1.17438 0.81409 0.70958 0.70630 0.82099 0.86122 0.91663 0.10015 0.06974 0.16811 1.17430 0.81426 0.72400 0.62025 0.84238 0.88974 0.92366 0.03507 0.12568 0.20625 1.17439 0.81414 0.72120 0.78311 0.86641 0.91487 0.83953 0.10616 0.25493 0.16727 1.17438 0.81407 0.74389 0.65228 0.88699 0.84096 0.89258 0.10216 0.13214 0.11626 1.17430 0.81433 0.72526 0.60355 0.86251 0.86891 0.92191 0.04958 0.12137 0.18783 1.17496 0.81356 0.72117 0.96180 0.74608 0.84855 0.75467 0.19905 0.16579 0.20277 1.17426 0.81438 0.72483 0.68651 0.86776 0.91858 0.91535 0.13372 0.22889 0.21696 0.49542 0.15594 0.51070 0.27535 0.51049 0.27563 0.50880 0.22484 0.51120 0.21569 0.50218 0.20013 0.50282 0.20083 0.51326 0.28970 0.51301 0.27146 0.51071 0.26706 0.51050 0.28205 0.51043 0.27849 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 S O O N C C C C C C C H H H H H H H H H H H H 0.124126 0.111791 0.103863 0.217049 -0.200773 -0.179703 0.154008 -0.341179 -0.355580 -0.642008 -0.355710 -0.329535 -0.588405 -0.681238 0.348638 0.213946 0.213875 0.266355 0.273110 0.297693 0.296352 0.197034 0.215528 0.222232 0.207450 0.211079 0.00000 1.54964255e+00 -1.90329321e-02 -1.21975988e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9388 -0.0484 -0.3100 3.9513 -116.2754 -121.3253 -111.2906 9.0480 3.3712 0.1846 0.0217 -5.0282 5.0065 9.0480 3.3712 0.1846 53.2108 63.3978 -29.9413 27.0591 -1.0947 3.9378 1.9153 23.3107 -14.0971 -3.9814 -4836.7641 -1635.1072 -737.6039 100.5488 -47.7042 45.8132 132.7388 5.8979 129.9000 -1139.8963 -924.6238 -383.6827 75.9046 2.6277 10.1169 0 -2256.3477637 7.081E-9 3.987E-5 0.0161378,-3.7383685,3.7222307,6.7270034,2.5063948,0.1372578 C01 [X(C7H12Cl3N1O2S1)] 1.5496425 -0.0190329 -0.121976 @ 0.000038210 -0.000037698 0.000034455 0.000022852 -0.000013206 -0.000019955 0.000092231 -0.000018576 -0.000018675 0.000040834 0.000039402 0.000031750 -0.000014111 -0.000066492 -0.000081664 -0.000054824 0.000012404 -0.000041954 0.000094742 0.000033157 0.000152672 0.000033271 -0.000032526 0.000042611 0.000025342 -0.000009789 0.000025115 -0.000067959 -0.000027816 -0.000071257 -0.000058594 0.000025637 -0.000031636 -0.000010549 0.000001593 -0.000022135 -0.000169623 0.000054077 0.000000567 -0.000011327 0.000005099 -0.000010326 0.000015068 0.000009543 -0.000008438 -0.000000479 0.000006005 0.000000194 -0.000003926 0.000005249 -0.000000634 0.000013678 -0.000012892 0.000005986 0.000014061 0.000001801 0.000015227 0.000000946 0.000000064 0.000008637 -0.000009277 0.000022948 0.000006692 0.000003659 0.000000378 0.000003629 -0.000000878 0.000002710 -0.000002968 0.000001781 -0.000008120 -0.000009114 0.000003338 0.000002011 0.000000381 0.000001531 0.000005037 -0.000009160 268.5043999999999 AuxInfo=1/0/N:14,12,9,10,11,8,13,1,2,3,7,5,6,4/E:(8,9,10)(12,13)/CRV:12.1,13.1/rA:26ClClClSO1O1NCCCCCCCHHHHHHHHHHHH/rB:;;;;;s5s6;s4;;s4s9;s7s8;s9;s1s2s3s8;s12;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000286168 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H12Cl3NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.5043999999999 0 1 AuxInfo=1/0/N:14,12,9,10,11,8,13,1,2,3,7,5,6,4/E:(8,9,10)(12,13)/CRV:12.1,13.1/rA:26ClClClSO1O1NCCCCCCCHHHHHHHHHHHH/rB:;;;;;s5s6;s4;;s4s9;s7s8;s9;s1s2s3s8;s12;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32461.inp" -scrdir="/scratch/" chk=000286168-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286168 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 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 0 0 0 0 0 0 0 1 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| 0.000283 0.000073 0.049342 0.021746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.571427e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1435.8384867821 196 432 196 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 0 268.5043999999999 AuxInfo=1/0/N:14,12,9,10,11,8,13,1,2,3,7,5,6,4/E:(8,9,10)(12,13)/CRV:12.1,13.1/rA:26ClClClSO1O1NCCCCCCCHHHHHHHHHHHH/rB:;;;;;s5s6;s4;;s4s9;s7s8;s9;s1s2s3s8;s12;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.033064 0.000000 3.020523 3.030996 0.000000 3.414193 3.422180 4.557054 0.000000 4.921746 5.242956 3.614106 4.247339 0.000000 6.106404 5.228549 4.012581 5.131050 2.279413 0.000000 5.014960 4.569407 3.360942 4.050402 1.284968 1.281453 0.000000 2.807792 2.820917 2.801094 1.898473 2.806655 3.701733 2.562611 0.000000 4.887186 6.023952 6.823529 2.824911 5.846916 7.315698 6.143602 4.304758 0.000000 3.656661 4.947109 5.342845 1.912024 4.476713 6.044544 4.815093 2.911991 1.537807 0.000000 4.215403 3.285493 3.148039 2.827215 2.437600 2.396029 1.542318 1.539509 5.331398 4.076608 0.000000 4.968698 6.012313 7.322369 3.330444 7.010692 8.325598 7.166810 4.987625 1.547454 2.594418 6.125031 0.000000 1.857306 1.865283 1.884402 2.853460 3.798774 4.463818 3.505389 1.539596 5.212033 3.846648 2.562379 5.550888 0.000000 6.481687 7.431710 8.860182 4.720574 8.353046 9.647356 8.521743 6.460663 2.564624 3.956265 7.497437 1.543266 7.079174 0.000000 2.916836 3.784524 2.971405 2.454840 2.227147 3.788168 2.521573 1.106426 4.193871 2.682247 2.153212 5.098369 2.149746 6.557622 0.000000 5.657597 6.343507 7.267199 2.976636 5.926597 7.190478 6.116432 4.564239 1.108405 2.179259 5.308382 2.188182 5.668136 2.802591 4.546725 0.000000 5.444678 6.948389 7.432906 3.799116 6.229749 7.916392 6.719409 5.048222 1.109784 2.145818 6.101263 2.176968 5.951810 2.779336 4.722265 1.774510 0.000000 2.925407 4.846459 5.041657 2.475639 4.746719 6.443787 5.175756 3.077168 2.196546 1.103094 4.478686 2.820596 3.607631 4.253418 2.743745 3.106448 2.553803 0.000000 4.176846 5.451391 5.346335 2.471020 3.768308 5.523472 4.302019 2.963518 2.195788 1.103505 3.895501 3.548352 4.136482 4.755707 2.426419 2.536837 2.465314 1.807318 0.000000 4.951946 3.891746 4.240832 2.714571 2.951419 2.760693 2.108676 2.184925 5.058649 4.035986 1.103001 5.905483 3.426069 7.147469 2.768424 4.814807 5.871392 4.681275 3.832595 0.000000 4.478965 2.838391 2.970577 3.494554 3.230412 2.498921 2.124418 2.228497 6.196332 4.969818 1.100440 6.816419 2.644528 8.198650 3.015236 6.184208 7.034063 5.281966 4.916489 1.792903 0.000000 4.479560 5.974533 7.125773 3.706739 7.183120 8.630921 7.422100 5.103335 2.178085 2.807172 6.418723 1.108532 5.414885 2.184089 5.134456 3.097530 2.529741 2.581464 3.805239 6.382539 7.074369 0.000000 4.756008 5.278919 6.979804 2.882945 6.952277 8.000591 6.911268 4.653324 2.185280 2.854568 5.699114 1.107395 5.126719 2.181958 5.002242 2.546263 3.094783 3.148521 3.875532 5.453765 6.257515 1.772453 0.000000 6.825995 7.688483 9.353480 5.347369 9.191687 10.408936 9.293036 7.092773 3.529187 4.784433 8.168836 2.200109 7.530968 1.104861 7.283377 3.818612 3.796887 4.942601 5.682176 7.859495 8.773652 2.531997 2.525201 0.000000 6.923501 8.210470 9.353917 5.383353 8.652363 10.135863 8.971323 6.999712 2.831068 4.258540 8.086300 2.199607 7.656137 1.106512 6.931308 3.165066 2.589855 4.471539 4.917541 7.769082 8.869366 2.549882 3.109038 1.786548 0.000000 7.104596 7.713223 9.238023 4.843737 8.452337 9.593192 8.542888 6.670756 2.829755 4.283822 7.517144 2.197821 7.449888 1.106325 6.826900 2.614350 3.140791 4.819068 4.964674 7.013283 8.222145 3.109759 2.549826 1.786104 1.786598 0.000000 C7H12Cl3NO2S 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 0 268.5043999999999 AuxInfo=1/0/N:14,12,9,10,11,8,13,1,2,3,7,5,6,4/E:(8,9,10)(12,13)/CRV:12.1,13.1/rA:26ClClClSO1O1NCCCCCCCHHHHHHHHHHHH/rB:;;;;;s5s6;s4;;s4s9;s7s8;s9;s1s2s3s8;s12;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5503391 0.2466211 0.2040326 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= 7750 NPrTT= 36372 LenC2= 6561 LenP2D= 19552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.39D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 189 189 189 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2255.93104737794 -2255.94359877608 -0.012551398139 -2256.16620460197 -0.222605825890 -2252.22692489707 3.939279704900 -2255.91877580527 -3.691850908194 -2256.32965572607 -0.410879920802 -2256.33853926558 -0.008883539509 -2256.34364782847 -0.005108562892 -2256.34755302828 -0.003905199814 -2256.34771148214 -0.000158453858 -2256.34771335465 -0.000001872510 -2256.34772515286 -0.000011798215 -2256.34772522450 -0.000000071636 -2256.34772383346 0.000001391044 -2256.34772537977 -0.000001546312 -2256.34772547292 -0.000000093156 -2256.34772547536 -0.000000002432 -2256.34772547543 -0.000000000078 -2256.34772547549 -0.000000000060 -2256.34772547551 -0.000000000019 -2256.34772548 20 2.249175066230e+03 -8.213127237677e+03 2.271765959189e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200977. 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= 19306 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= 1.10D-14 1.23D-09 XBig12= 2.88D+02 5.92D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.10D-14 1.23D-09 XBig12= 3.17D+02 5.71D+00. 78 vectors produced by pass 2 Test12= 1.10D-14 1.23D-09 XBig12= 1.12D+00 1.59D-01. 78 vectors produced by pass 3 Test12= 1.10D-14 1.23D-09 XBig12= 1.12D-03 3.44D-03. 54 vectors produced by pass 4 Test12= 1.10D-14 1.23D-09 XBig12= 3.01D-07 4.30D-05. 8 vectors produced by pass 5 Test12= 1.10D-14 1.23D-09 XBig12= 2.09D-11 6.12D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.23D-09 XBig12= 6.17D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 377 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.426 4.143 115.414 7.316 -2.529 125.071 312.199 14.512 180.808 38.332 -5.789 286.257 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1186.500S 2018-03-28T01:45:34.000+02:00 -100.73689 -100.73576 -100.73392 -88.10534 -18.82511 -18.82315 -14.22783 -10.09671 -9.99247 -9.98847 -9.94387 -9.91559 -9.90268 -9.89034 -9.21565 -9.21446 -9.21258 -7.70593 -7.04228 -7.04099 -7.03898 -7.02734 -7.02714 -7.02631 -7.02594 -7.02444 -7.02424 -5.72980 -5.72457 -5.71452 -1.13305 -0.98038 -0.87710 -0.79206 -0.77768 -0.77461 -0.75088 -0.71498 -0.67870 -0.63013 -0.58608 -0.56879 -0.54334 -0.52809 -0.50546 -0.50005 -0.47015 -0.45547 -0.45043 -0.44074 -0.42766 -0.41082 -0.39927 -0.39185 -0.38379 -0.37427 -0.34612 -0.33914 -0.31815 -0.31732 -0.31303 -0.30788 -0.30308 -0.29778 -0.29209 -0.29104 -0.28849 -0.28559 -0.27857 -0.27276 -0.25966 -0.21747 -0.14360 -0.10501 -0.07493 -0.05540 -0.02121 -0.01438 0.03922 0.07134 0.07712 0.09041 0.09472 0.10794 0.11775 0.12284 0.13417 0.13747 0.14282 0.14828 0.16737 0.17313 0.17321 0.19006 0.20042 0.20695 0.21606 0.21891 0.23769 0.26172 0.26857 0.27386 0.28177 0.28981 0.29473 0.30530 0.31212 0.32433 0.34257 0.34504 0.34961 0.36836 0.39085 0.39540 0.40971 0.42096 0.44849 0.46099 0.48603 0.50013 0.50863 0.52722 0.54721 0.55018 0.57627 0.59138 0.59645 0.60882 0.62598 0.64493 0.66111 0.66964 0.69147 0.70486 0.71817 0.72500 0.74297 0.75934 0.76392 0.78479 0.80053 0.81801 0.85093 0.86665 0.89288 0.94098 0.94842 0.95472 0.96704 0.98731 1.00049 1.02259 1.03716 1.07197 1.08180 1.09786 1.10876 1.14258 1.16583 1.18939 1.23346 1.25142 1.36228 1.38691 1.54994 1.69499 5.13464 5.15448 5.27517 5.84223 5.84408 5.86108 5.87499 5.88645 5.89007 5.89240 5.89991 5.90959 7.38226 8.55992 8.71389 8.72748 22.37740 22.47149 22.51206 22.57129 22.59305 22.63107 22.65133 31.21770 41.42489 41.51662 191.62316 217.42860 217.59616 217.61059 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 S O O N C C C C C C C H H H H H H H H H H H H 0.124108 0.111796 0.103848 0.217080 -0.200765 -0.179693 0.153971 -0.341395 -0.355531 -0.641996 -0.355639 -0.329501 -0.588248 -0.681280 0.348645 0.213934 0.213858 0.266351 0.273097 0.297683 0.296349 0.197032 0.215521 0.222238 0.207458 0.211079 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 Cl Cl Cl S O O N C C C C C C C 0.124108 0.111796 0.103848 0.217080 -0.200765 -0.179693 0.153971 0.007250 0.072261 -0.102548 0.238393 0.083052 -0.588248 -0.040505 0.00000 -1.54896385e+00 3.17829782e-02 1.26827816e-01 1.84426415e+02 4.14327616e+00 1.15414104e+02 7.31586638e+00 -2.52922185e+00 1.25070601e+02 -17.9251 -7.2802 -4.4566 -0.0029 -0.0028 -0.0024 10.5624 22.8305 33.0084 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 -13.9200 22.5958 32.7642 44.2313 53.8292 60.9122 92.9767 107.6351 144.0529 166.3639 190.5524 207.3756 227.4956 241.7054 246.5536 260.7341 272.5856 304.6383 339.0992 361.5798 460.1896 483.2552 520.4390 560.5888 613.4904 627.8627 660.6501 735.6425 737.4271 770.9153 811.1845 841.6902 869.6899 915.6060 923.7079 1014.4905 1040.8779 1061.9101 1064.3812 1089.3226 1108.9583 1190.8675 1194.1047 1213.6187 1216.9335 1233.2594 1276.1299 1286.3097 1295.4237 1306.7845 1320.2821 1356.9210 1391.6709 1430.0966 1444.4331 1451.0628 1454.3200 1471.9965 1479.3654 1484.9862 2967.5726 2975.0517 2980.6106 3010.5523 3018.6096 3030.2250 3040.3116 3044.0659 3072.1507 3078.1633 3095.5330 3124.6786 3.2370 6.7467 5.7027 5.7867 13.0802 2.6362 3.7282 5.0360 11.1752 12.4567 11.5389 3.2464 1.9768 1.6412 7.7492 2.5962 11.4607 11.5041 4.9105 16.5184 3.4685 4.0336 5.5601 6.1003 3.7252 7.7998 9.6741 5.7658 1.2195 5.8801 1.7452 6.2428 1.4182 2.3864 1.4299 2.7529 3.5294 1.2504 2.0386 3.9115 2.0939 1.4456 1.3053 1.5447 1.8685 1.3120 1.2316 1.2457 1.2271 1.2398 1.6583 1.5708 1.2128 1.3255 2.7100 1.0940 1.0744 1.0630 1.0425 1.0729 1.0599 1.0364 1.0611 1.0807 1.0740 1.0818 1.1011 1.0613 1.1012 1.0992 1.1093 1.1040 0.0004 0.0020 0.0036 0.0067 0.0223 0.0058 0.0190 0.0344 0.1366 0.2031 0.2469 0.0823 0.0603 0.0565 0.2775 0.1040 0.5017 0.6290 0.3327 1.2724 0.4328 0.5550 0.8873 1.1295 0.8261 1.8116 2.4877 1.8384 0.3907 2.0589 0.6766 2.6057 0.6320 1.1787 0.7188 1.6693 2.2530 0.8308 1.3607 2.7347 1.5172 1.2079 1.0966 1.3405 1.6303 1.1756 1.1817 1.2144 1.2132 1.2474 1.7032 1.7041 1.3839 1.5972 3.3314 1.3572 1.3388 1.3570 1.3443 1.3940 5.4992 5.4045 5.5539 5.7708 5.7661 5.8527 5.9968 5.7944 6.1234 6.1364 6.2628 6.3509 0.2933 1.9987 2.0652 0.3471 1.2759 0.4305 0.6457 1.2453 0.9035 1.1659 0.4755 1.6591 0.6038 0.0784 2.5134 1.9024 1.5803 6.5955 3.0979 3.3492 7.5254 14.7547 19.6620 19.0849 4.6856 29.6551 133.3806 93.0716 5.2961 35.3528 4.7420 28.4613 6.3539 21.7260 18.7418 3.6445 19.7565 6.5773 1.5547 12.0332 0.3159 7.1206 20.5285 51.1330 21.3765 0.7251 14.2800 15.6489 4.7944 1.2163 67.1542 0.8285 11.6911 87.7760 62.2636 10.4216 7.4177 5.4780 13.6332 15.3366 9.5212 44.5631 43.3479 5.8245 10.5800 15.1702 18.1618 12.0298 72.2042 40.8539 17.9620 0.2501 17 17 17 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.07 -0.03 -0.03 0.02 -0.02 -0.02 0.04 0.03 0.01 -0.02 -0.05 -0.05 -0.02 0.01 0.02 -0.06 0.04 0.06 -0.04 0.02 0.03 -0.01 -0.02 -0.02 0.00 -0.03 -0.08 -0.02 -0.17 -0.08 -0.04 -0.01 0.01 -0.05 0.10 0.15 0.03 -0.01 -0.01 -0.03 0.22 0.10 0.01 -0.02 -0.02 0.07 0.10 -0.22 0.00 -0.16 -0.13 -0.09 -0.25 0.01 0.03 -0.25 -0.19 -0.06 -0.02 0.00 -0.04 0.00 0.02 -0.10 -0.04 0.30 -0.06 0.25 0.21 -0.07 0.32 0.27 -0.03 0.07 0.04 0.01 0.37 -0.05 -0.02 -0.08 0.06 0.08 -0.08 0.01 0.00 -0.08 -0.05 0.04 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