Gaussian 09 GINC-KIMIK2102 CBGUSER 000121186 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.18149999999991 0 1 AuxInfo=1/0/N:13,12,11,7,8,10,9,5,4,6,14,2,3,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24SOO1C3C3C3C3CC3C3C3C3CC3HHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s7;s1s5;s6;s9s11;s9;s2s3s8;s7;s8;s8;s10;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8980.inp" -scrdir="/scratch/" chk=000121186.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000121186 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 6 7 7 8 8 8 9 9 10 11 11 12 13 13 13 6 10 14 24 14 5 6 7 8 10 11 9 15 14 16 17 12 13 18 12 19 20 21 22 23 1.7243 1.7045 1.3566 0.9809 1.2246 1.4354 1.3983 1.416 1.4844 1.3746 1.4087 1.3973 1.0875 1.5104 1.0949 1.0966 1.3876 1.492 1.0813 1.3961 1.0864 1.0874 1.0944 1.0954 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 5 5 6 4 4 8 1 1 4 4 4 9 5 5 5 14 14 16 7 7 12 1 1 5 6 6 12 9 9 11 9 9 9 21 21 22 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 10 24 6 7 7 8 10 10 4 11 11 9 15 15 14 16 17 16 17 17 12 13 13 5 18 18 12 19 19 11 20 20 21 22 23 22 23 23 3 8 8 92.4869 111.9066 111.2182 130.5698 118.212 124.0409 112.9022 123.0569 111.3594 127.1171 121.5235 120.4032 119.9383 119.6585 111.3465 111.167 109.9432 108.5747 107.9304 107.7522 120.3268 119.7324 119.9408 112.0332 120.1203 127.8464 118.8993 120.9661 120.1346 120.6352 120.5521 118.8125 110.0629 111.3086 111.0402 108.6087 108.7637 106.9538 123.2304 112.8225 123.9209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 24 24 6 6 7 7 5 5 7 7 5 5 6 6 4 4 4 10 10 10 4 4 8 8 1 1 4 4 4 4 15 15 5 5 16 16 17 17 7 7 13 13 7 7 7 12 12 12 6 6 19 19 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 6 6 10 10 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 12 12 12 12 4 11 5 18 3 8 8 10 8 10 1 11 1 11 9 15 9 15 14 16 17 14 16 17 1 18 1 18 12 19 12 19 12 13 12 13 2 3 2 3 2 3 11 20 11 20 21 22 23 21 22 23 9 20 9 20 0.014 179.9995 -0.0052 179.94 0.6696 178.8745 -179.9966 0.0153 0.0054 -179.9827 -0.0188 179.9948 179.9795 -0.007 -179.9947 -0.0714 0.0075 179.9308 90.0105 -31.1929 -150.423 -90.0026 148.794 29.5639 -0.0048 -179.9448 -179.993 0.067 -179.9854 -0.0152 -0.0013 179.969 0.0003 -179.9987 -179.9232 0.0778 177.1778 -4.6316 -60.1166 118.074 56.4229 -125.3866 -0.0089 -179.8723 179.9901 0.1267 86.6528 -152.8763 -33.8376 -93.3462 27.1247 146.1634 0.0093 179.8751 -179.9612 -0.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 132 144 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 24 24 24 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= 5886 NPrTT= 29726 LenC2= 5422 LenP2D= 18352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.31D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00081 0.00356 0.01567 0.01630 0.01802 0.01948 0.01972 0.02034 0.02059 0.02113 0.02148 0.02196 0.02303 0.02370 0.03157 0.04439 0.05488 0.06163 0.07166 0.07477 0.09656 0.13687 0.14778 0.15510 0.15978 0.16013 0.16037 0.16054 0.16110 0.16344 0.19140 0.21611 0.22476 0.23482 0.24120 0.24502 0.25110 0.25582 0.26316 0.26719 0.27608 0.32302 0.33067 0.33610 0.33731 0.34207 0.34235 0.34287 0.34788 0.35085 0.35249 0.35315 0.35447 0.36057 0.40489 0.40963 0.41026 0.43537 0.45466 0.45981 0.47409 0.50554 0.51187 0.51833 0.94598 RFO step: Lambda=-2.18303924D-08. 1 2 0.00048782 0.00000014 0.00000013 0.00000005 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 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 3.43220 3.40831 2.65797 1.88257 2.35711 2.76118 2.70015 2.68888 2.87196 2.60569 2.66265 2.66456 2.07050 2.88447 2.08474 2.08437 2.69984 2.87113 2.05833 2.66210 2.06871 2.07276 2.09103 2.09071 2.08488 1.55940 1.90691 1.96527 2.24595 2.07196 2.16154 1.96866 2.15297 1.94504 2.21309 2.12505 2.10359 2.08503 2.09446 1.95571 1.92867 1.91438 1.90081 1.86652 1.89586 2.07831 2.11301 2.09186 1.98640 2.06549 2.23128 2.06328 2.11573 2.10417 2.12414 2.07852 2.08052 1.94253 1.94305 1.94585 1.86818 1.87985 1.88089 2.13109 1.94267 2.20943 -0.00339 3.13395 -0.00026 3.13450 -0.02936 3.10942 3.12809 -0.00646 -0.00911 3.13953 0.00615 -3.13144 -3.13936 0.00624 3.12825 -0.02898 -0.00872 3.11724 1.33681 -0.78646 -2.87617 -1.81256 2.34735 0.25764 0.00380 -3.13018 -3.13078 0.01843 -3.13753 0.00360 -0.00059 3.14053 0.00559 -3.13869 -3.12029 0.01862 -1.79401 1.34460 0.34516 -2.79941 2.39087 -0.75369 0.00024 3.13953 -3.13870 0.00059 2.08090 -2.11957 -0.01850 -1.06340 1.01931 3.12039 -0.00271 3.14118 3.13935 0.00005 -0.00001 0.00004 -0.00005 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00015 -0.00005 -0.00002 -0.00001 0.00006 -0.00010 0.00002 0.00011 -0.00005 0.00003 -0.00001 -0.00001 -0.00004 -0.00004 -0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00003 0.00005 -0.00009 0.00004 -0.00003 0.00005 -0.00002 -0.00018 -0.00002 -0.00009 0.00015 -0.00001 0.00018 0.00004 -0.00005 0.00001 -0.00002 -0.00014 0.00017 -0.00002 -0.00004 0.00006 -0.00003 0.00000 0.00003 -0.00007 0.00013 -0.00003 0.00004 -0.00003 -0.00005 0.00005 0.00006 -0.00011 0.00003 0.00014 -0.00007 0.00009 -0.00014 -0.00016 -0.00003 -0.00006 -0.00005 -0.00008 0.00000 -0.00009 0.00002 -0.00007 0.00003 0.00007 0.00000 0.00004 -0.00048 -0.00053 -0.00067 -0.00045 -0.00050 -0.00064 0.00008 -0.00010 0.00006 -0.00012 -0.00006 -0.00006 0.00006 0.00005 0.00008 0.00019 0.00004 0.00015 0.00017 0.00014 0.00012 0.00010 0.00040 0.00037 -0.00010 -0.00006 -0.00021 -0.00018 -0.00093 -0.00084 -0.00083 -0.00082 -0.00072 -0.00071 0.00003 0.00000 0.00003 0.00000 -0.00002 0.00007 -0.00008 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00007 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00001 0.00001 -0.00001 0.00007 -0.00001 -0.00001 -0.00003 0.00004 -0.00003 -0.00001 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00002 0.00002 -0.00003 0.00005 -0.00001 0.00001 -0.00004 0.00019 0.00015 0.00013 0.00012 0.00003 0.00001 -0.00010 -0.00004 -0.00001 0.00005 0.00015 0.00007 0.00004 -0.00004 0.00005 0.00010 0.00012 0.00007 0.00012 0.00014 -0.00008 -0.00001 -0.00009 -0.00003 0.00000 0.00002 -0.00007 -0.00005 -0.00010 -0.00013 -0.00002 -0.00006 -0.00003 -0.00007 -0.00008 -0.00012 -0.00007 -0.00010 0.00008 -0.00001 0.00011 0.00003 -0.00015 -0.00011 -0.00015 -0.00018 -0.00014 -0.00018 0.00000 0.00009 -0.00002 0.00007 -0.00004 0.00022 -0.00012 -0.00002 0.00000 0.00004 -0.00010 0.00000 0.00011 -0.00006 0.00003 0.00000 0.00000 -0.00002 -0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 0.00003 -0.00003 0.00009 0.00001 -0.00002 0.00001 -0.00008 0.00003 0.00005 0.00005 -0.00008 0.00003 -0.00003 0.00005 -0.00002 -0.00022 -0.00003 -0.00008 0.00014 0.00005 0.00016 0.00003 -0.00008 0.00005 -0.00006 -0.00016 0.00022 -0.00002 -0.00005 0.00007 -0.00002 -0.00001 0.00003 -0.00003 0.00012 -0.00003 0.00006 -0.00005 -0.00007 0.00007 0.00008 -0.00014 0.00009 0.00012 -0.00005 0.00005 0.00005 -0.00001 0.00011 0.00006 -0.00002 -0.00007 -0.00010 -0.00014 0.00001 -0.00002 0.00018 0.00014 0.00004 0.00000 -0.00043 -0.00043 -0.00056 -0.00038 -0.00038 -0.00051 0.00001 -0.00011 -0.00004 -0.00015 -0.00006 -0.00004 -0.00001 0.00000 -0.00002 0.00006 0.00002 0.00009 0.00014 0.00007 0.00004 -0.00002 0.00033 0.00027 -0.00002 -0.00007 -0.00009 -0.00015 -0.00108 -0.00095 -0.00097 -0.00100 -0.00087 -0.00089 0.00003 0.00009 0.00001 0.00007 3.43216 3.40853 2.65785 1.88255 2.35711 2.76121 2.70005 2.68888 2.87208 2.60563 2.66268 2.66456 2.07050 2.88445 2.08468 2.08436 2.69984 2.87112 2.05832 2.66210 2.06871 2.07275 2.09102 2.09067 2.08491 1.55937 1.90699 1.96528 2.24593 2.07197 2.16146 1.96869 2.15301 1.94508 2.21301 2.12508 2.10356 2.08507 2.09444 1.95549 1.92864 1.91430 1.90094 1.86657 1.89603 2.07834 2.11293 2.09191 1.98634 2.06533 2.23149 2.06326 2.11568 2.10424 2.12412 2.07851 2.08055 1.94250 1.94317 1.94582 1.86824 1.87979 1.88082 2.13115 1.94274 2.20928 -0.00331 3.13407 -0.00032 3.13455 -0.02931 3.10941 3.12819 -0.00640 -0.00914 3.13946 0.00605 -3.13158 -3.13934 0.00622 3.12843 -0.02884 -0.00868 3.11724 1.33638 -0.78689 -2.87673 -1.81294 2.34697 0.25713 0.00381 -3.13029 -3.13081 0.01827 -3.13759 0.00356 -0.00061 3.14054 0.00556 -3.13863 -3.12027 0.01872 -1.79388 1.34468 0.34520 -2.79943 2.39121 -0.75342 0.00022 3.13946 -3.13879 0.00044 2.07982 -2.12052 -0.01947 -1.06440 1.01845 3.11950 -0.00268 3.14127 3.13936 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.002444 0.000488 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.098890e-08 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 1 2 2 3 4 4 4 5 5 6 7 7 8 8 8 9 9 10 11 11 12 13 13 13 6 10 14 24 14 5 6 7 8 10 11 9 15 14 16 17 12 13 18 12 19 20 21 22 23 1.8162 1.8036 1.4065 0.9962 1.2473 1.4612 1.4289 1.4229 1.5198 1.3789 1.409 1.41 1.0957 1.5264 1.1032 1.103 1.4287 1.5193 1.0892 1.4087 1.0947 1.0969 1.1065 1.1064 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 14 5 5 6 4 4 8 1 1 4 4 4 9 5 5 5 14 14 16 7 7 12 1 1 5 6 6 12 9 9 11 9 9 9 21 21 22 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 10 24 6 7 7 8 10 10 4 11 11 9 15 15 14 16 17 16 17 17 12 13 13 5 18 18 12 19 19 11 20 20 21 22 23 22 23 23 3 8 8 89.3469 109.2578 112.6016 128.6835 118.7145 123.847 112.7958 123.3559 111.4423 126.8006 121.7566 120.527 119.4634 120.0035 112.0541 110.5047 109.686 108.9082 106.9437 108.625 119.0785 121.0665 119.8548 113.8122 118.3438 127.8427 118.2174 121.2223 120.5603 121.7043 119.0904 119.2052 111.2989 111.3288 111.4891 107.0386 107.7073 107.7669 122.1022 111.3066 126.591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 6 6 24 24 6 6 7 7 5 5 7 7 5 5 6 6 4 4 4 10 10 10 4 4 8 8 1 1 4 4 4 4 15 15 5 5 16 16 17 17 7 7 13 13 7 7 7 12 12 12 6 6 19 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 6 6 10 10 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 12 12 12 4 11 5 18 3 8 8 10 8 10 1 11 1 11 9 15 9 15 14 16 17 14 16 17 1 18 1 18 12 19 12 19 12 13 12 13 2 3 2 3 2 3 11 20 11 20 21 22 23 21 22 23 9 20 9 -0.1944 179.5619 -0.0151 179.5937 -1.6819 178.1565 179.2261 -0.3699 -0.5221 179.8819 0.3522 -179.4183 -179.8719 0.3576 179.2356 -1.6602 -0.4994 178.6048 76.5936 -45.0608 -164.7927 -103.8522 134.4934 14.7615 0.218 -179.346 -179.3804 1.0557 -179.7672 0.2061 -0.034 179.9393 0.3201 -179.8337 -178.7793 1.0669 -102.7894 77.0401 19.7763 -160.3942 136.987 -43.1835 0.0138 179.882 -179.8343 0.0339 119.2268 -121.4426 -1.0597 -60.9281 58.4024 178.7853 -0.1553 179.9766 179.8713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.18149999999991 AuxInfo=1/0/N:13,12,11,7,8,10,9,5,4,6,14,2,3,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24SOO1C3C3C3C3CC3C3C3C3CC3HHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s7;s1s5;s6;s9s11;s9;s2s3s8;s7;s8;s8;s10;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.036671 0.000000 4.560611 2.271725 0.000000 2.585481 4.606689 3.411390 0.000000 2.559827 3.683522 2.760221 1.435372 0.000000 1.724325 5.816488 4.329935 1.398257 2.338414 0.000000 3.925575 4.846918 3.880375 1.415999 2.590192 2.414984 0.000000 3.993594 2.389791 2.417741 2.578560 1.484358 3.755579 3.190958 0.000000 4.499730 6.174404 5.040537 2.441371 3.822661 2.784302 1.397335 4.580206 0.000000 1.704515 4.516406 3.421447 2.342086 1.374568 2.476637 3.720664 2.513696 4.753298 0.000000 2.808828 6.975165 5.407822 2.449376 3.673062 1.408736 2.804598 5.005083 2.418475 3.873185 0.000000 4.062641 7.109615 5.692465 2.814689 4.236485 2.415517 2.415794 5.320946 1.387605 4.810597 1.396137 0.000000 5.990226 6.838836 5.944248 3.805153 5.087137 4.276278 2.499290 5.569486 1.491978 6.146752 3.782499 2.493596 0.000000 4.746279 1.356560 1.224621 3.383292 2.473230 4.516732 3.816764 1.510413 5.141521 3.325181 5.694760 5.937156 6.001949 0.000000 4.758148 4.250526 3.723634 2.173620 2.896030 3.404623 1.087469 2.955544 2.153828 4.210596 3.891996 3.397093 2.698263 3.458380 0.000000 4.656151 2.652803 3.093089 2.753017 2.139111 4.081016 2.903498 1.094891 4.271677 3.360978 5.159468 5.218074 5.045503 2.129249 2.382222 0.000000 4.311901 2.616434 3.123643 3.419874 2.125138 4.428827 4.170782 1.096584 5.542239 2.669555 5.753612 6.201748 6.558895 2.122184 3.956254 1.770151 0.000000 2.433994 4.567792 3.730239 3.387845 2.209628 3.529351 4.728587 2.874279 5.817756 1.081288 4.907095 5.887876 7.188389 3.550771 5.104787 3.839915 2.640726 0.000000 3.040773 7.917103 6.246047 3.434063 4.514994 2.177113 3.891004 5.923038 3.401066 4.441972 1.086426 2.156963 4.649618 6.604934 4.978373 6.158414 6.593558 5.389170 0.000000 4.947057 8.135263 6.685867 3.902078 5.321853 3.397723 3.404660 6.398972 2.154544 5.844975 2.143630 1.087450 2.708583 6.980494 4.298175 6.253487 7.283943 6.914800 2.465686 0.000000 6.445614 7.279593 6.641540 4.270038 5.494757 4.763856 2.989870 5.903688 2.131701 6.567370 4.282487 3.033236 1.094448 6.524428 3.073758 5.241875 6.804809 7.590219 5.115131 3.166396 0.000000 6.501491 7.727172 6.638018 4.558550 5.908765 4.785549 3.374942 6.505214 2.147977 6.865431 4.017842 2.640622 1.095435 6.844819 3.699004 6.061665 7.516536 7.928346 4.707619 2.438762 1.778465 0.000000 6.434170 6.298713 5.557374 4.052452 5.164880 4.779174 2.665352 5.391689 2.144606 6.347947 4.516029 3.343388 1.095378 5.608592 2.472192 4.809257 6.419805 7.336470 5.452869 3.672205 1.780145 1.760574 0.000000 6.638702 0.980919 2.396390 5.259826 4.416425 6.420514 5.443218 3.260147 6.700069 5.185763 7.528810 7.632228 7.293923 1.948177 4.844410 3.552861 3.531911 5.210796 8.452589 8.624639 7.822176 8.110848 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.10874 -18.81698 -18.76346 -10.03836 -9.92539 -9.92237 -9.92111 -9.91391 -9.91038 -9.90804 -9.90749 -9.90040 -9.89836 -9.88531 -7.71461 -5.73634 -5.73088 -5.72560 -1.04010 -0.95209 -0.83917 -0.77249 -0.73837 -0.69538 -0.68577 -0.64417 -0.61550 -0.57908 -0.56027 -0.52463 -0.50229 -0.45617 -0.44542 -0.44242 -0.42793 -0.41388 -0.40790 -0.38769 -0.38617 -0.38124 -0.35862 -0.35620 -0.34478 -0.33683 -0.33548 -0.31594 -0.30870 -0.29359 -0.28874 -0.28323 -0.24869 -0.23341 -0.21136 -0.18848 -0.05574 -0.04424 -0.02447 0.01051 0.02647 0.03835 0.06750 0.09498 0.10487 0.11121 0.11697 0.12609 0.14472 0.15282 0.16094 0.16271 0.16441 0.17365 0.17907 0.18672 0.18993 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0.03803 -0.00617 0.03031 -0.30471 -0.30121 1.28508 -0.34526 -0.21340 0.07356 0.04252 -0.24303 -0.21561 -0.06148 0.11095 -0.36639 0.03908 0.07730 -0.37608 -0.76337 -0.38774 0.20350 -0.10215 -0.04413 -0.13755 -0.09147 -0.04177 0.12441 -0.28362 0.06063 0.10184 0.22307 -0.31338 -0.16836 0.26858 -0.01035 -0.13571 -0.05717 -0.07541 0.07265 0.14851 -0.07548 0.02666 -0.34874 -0.35045 -0.20637 0.00469 -0.19098 0.21739 0.00204 -0.24265 0.36139 0.05251 0.18131 -0.12504 0.18513 -0.01941 -0.00729 0.02798 0.09101 -0.15109 -0.06760 0.03218 -0.04595 0.00706 0.22105 0.05067 0.35313 0.05872 -0.54272 0.23523 -0.58647 -1.15511 -1.54123 0.40759 -0.47430 -0.62459 -0.37547 0.09965 -0.00937 -0.07806 -0.10679 0.04586 -0.18673 0.04704 0.05206 0.15189 0.09937 0.10926 0.02486 -0.18889 -0.03241 0.21207 -0.37636 -0.01072 0.23730 -0.30750 0.00329 -0.00401 -0.00124 -0.03259 -0.02835 0.03351 -0.02378 0.00538 0.00472 -0.04696 -0.03601 0.01425 0.00562 -0.00410 0.00172 -0.00389 0.00223 -0.00677 1 S 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 C 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 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 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 1 S 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 C 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 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 0.74100 1.22741 0.97688 1.00742 1.08825 0.80836 1.79288 1.79980 1.80639 0.21089 0.20970 0.20918 0.63978 0.73088 0.80814 0.30107 0.47652 0.80163 1.13228 0.85945 0.95101 0.86660 1.10918 1.17947 1.19156 0.31424 0.40285 0.38771 1.13250 0.85918 0.97630 0.83918 1.19164 1.10690 1.09611 0.40526 0.38493 0.21322 1.17428 0.81374 0.75527 0.39956 0.90898 0.92517 0.81129 -0.07466 -0.31443 0.15165 1.17428 0.81396 0.75192 0.29776 0.89947 0.90054 0.82867 -0.16512 -0.17269 0.15137 1.17424 0.81378 0.73866 0.71341 0.94915 0.86169 0.84932 0.08224 0.02084 0.27364 1.17431 0.81392 0.74651 0.56537 0.92182 0.91985 0.79732 0.17807 0.19894 0.25469 1.17413 0.81412 0.72315 0.70816 0.90966 0.92992 0.89810 0.15516 0.21153 0.15490 1.17435 0.81398 0.75937 0.33666 0.91758 0.91364 0.77892 -0.23191 -0.13787 0.17300 1.17427 0.81403 0.74769 0.74033 0.90010 0.93079 0.83779 0.22931 0.11649 0.28924 1.17434 0.81407 0.75092 0.51694 0.90770 0.93759 0.78433 0.04159 0.10604 0.21984 1.17434 0.81404 0.75173 0.53596 0.93264 0.91607 0.79170 0.20089 0.08253 0.23630 1.17415 0.81429 0.72494 0.72035 0.93164 0.89263 0.93237 0.23297 0.17055 0.23343 1.17460 0.81399 0.81043 0.19721 0.78794 0.75755 0.91417 0.11001 0.14839 0.10793 0.52098 0.24247 0.51050 0.22182 0.50963 0.22514 0.51176 0.20266 0.51929 0.23744 0.51969 0.23831 0.51253 0.25070 0.51418 0.26156 0.51402 0.25880 0.47716 0.14121 0.6065 1.4113 -1.3613 2.0525 -73.1645 -82.2652 -94.3959 0.0100 -2.1721 0.7811 10.1107 1.0100 -11.1207 0.0100 -2.1721 0.7811 32.6651 57.4053 -7.3185 17.2359 27.4192 22.9193 2.7195 18.0934 5.0972 15.9280 -2246.2761 -1510.4386 -270.8344 96.5840 85.9221 14.1211 24.2070 1.1864 6.8808 -585.3505 -488.8079 -301.6651 59.0866 20.8216 4.0546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.18149999999991 AuxInfo=1/0/N:13,12,11,7,8,10,9,5,4,6,14,2,3,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24SOO1C3C3C3C3CC3C3C3C3CC3HHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s7;s1s5;s6;s9s11;s9;s2s3s8;s7;s8;s8;s10;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.859386 0.000000 5.284473 2.323546 0.000000 2.690307 3.686983 4.141636 0.000000 2.676269 3.364631 3.228498 1.461151 0.000000 1.816240 5.036949 5.167387 1.428858 2.404445 0.000000 4.042653 3.393037 4.591347 1.422896 2.599712 2.453542 0.000000 4.145193 2.422490 2.481039 2.630278 1.519778 3.850216 3.200573 0.000000 4.631201 4.584485 5.854850 2.459879 3.855317 2.825883 1.410026 4.606074 0.000000 1.803601 4.575317 3.824876 2.365897 1.378872 2.544999 3.741001 2.552542 4.804475 0.000000 2.889643 5.922741 6.325524 2.479151 3.735085 1.409015 2.854508 5.090592 2.478120 3.944997 0.000000 4.155883 5.716794 6.599824 2.827235 4.277452 2.418023 2.446926 5.374119 1.428691 4.865040 1.408724 0.000000 6.149952 5.057246 6.728135 3.859259 5.149154 4.344954 2.550989 5.614385 1.519334 6.225130 3.858624 2.551600 0.000000 4.978858 1.406538 1.247326 3.335730 2.526200 4.568476 3.611728 1.526398 4.945738 3.498098 5.694565 5.830152 5.769440 0.000000 4.869341 2.593393 4.244469 2.181459 2.881271 3.447335 1.095663 2.920816 2.175713 4.205648 3.950027 3.444239 2.764595 3.139010 0.000000 4.769018 2.443020 3.311316 2.857886 2.168259 4.187713 3.032537 1.103195 4.397910 3.340828 5.276645 5.340194 5.214713 2.153668 2.525397 0.000000 4.437511 3.227523 2.700090 3.507340 2.157710 4.547585 4.246789 1.102999 5.639050 2.666758 5.877217 6.312424 6.685236 2.127866 4.000390 1.791893 0.000000 2.510923 5.055921 3.897654 3.420591 2.220475 3.604067 4.753638 2.911708 5.874370 1.089222 4.987483 5.950847 7.270777 3.801566 5.099664 3.790660 2.598260 0.000000 3.107958 6.961401 7.186700 3.474472 4.591131 2.186970 3.949197 6.024853 3.469161 4.533306 1.094717 2.179703 4.730853 6.650402 5.044702 6.273812 6.728070 5.491300 0.000000 5.051163 6.659149 7.621638 3.924067 5.373485 3.412968 3.436207 6.456777 2.183584 5.916956 2.166909 1.096857 2.741933 6.865812 4.345701 6.378595 7.404585 6.996452 2.500570 0.000000 6.643787 5.951735 7.664023 4.501589 5.808437 4.851454 3.279345 6.309005 2.180389 6.830364 4.213963 2.878656 1.106524 6.641920 3.529975 5.800352 7.335004 7.881497 4.971315 2.810144 0.000000 6.644581 5.553819 7.133483 4.512406 5.828384 4.849987 3.292190 6.342932 2.180634 6.844494 4.200949 2.862112 1.106354 6.302146 3.542230 6.058632 7.434546 7.896430 4.952040 2.780300 1.779280 0.000000 6.610994 4.440285 6.368781 4.077462 5.164252 4.872480 2.657374 5.323182 2.180294 6.385705 4.656599 3.474812 1.103272 5.355098 2.408270 4.804950 6.394335 7.368720 5.618874 3.814884 1.784440 1.784981 0.000000 6.512028 0.996214 2.400965 4.435055 4.160036 5.703985 4.094467 3.289848 5.152086 5.280798 6.521599 6.270040 5.498864 1.973597 3.331239 3.424247 4.000023 5.714468 7.533376 7.154444 6.463954 5.829402 4.850572 0.000000 0.7304958 0.5268115 0.3263176 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 29726 LenC2= 5423 LenP2D= 18302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.80D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -972.486393832898 -972.461207537061 0.025186295837 -972.734261606275 -0.273054069214 -972.591818043136 0.142443563140 -972.826359876286 -0.234541833150 -972.854171391196 -0.027811514910 -972.856646256591 -0.002474865395 -972.856798062031 -0.000151805440 -972.856813021561 -0.000014959530 -972.856814849314 -0.000001827753 -972.856884514825 -0.000069665511 -972.856884434228 0.000000080597 -972.856884654163 -0.000000219935 -972.856884752339 -0.000000098176 -972.856884758272 -0.000000005933 -972.856884758306 -0.000000000035 -972.856884758344 -0.000000000037 -972.856884758345 -0.000000000002 -972.856884758 18 9.700871326960e+02 -4.169713724209e+03 1.285472337997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289248. IVT= 105622 IEndB= 105622 NGot= 2818572288 MDV= 2717696361 LenX= 2717696361 LenY= 2717667696 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.38621698e-01 5.55257375e-01 -5.35577853e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.022692500 -0.065153084 0.017060688 0.020314625 0.012660783 -0.022349903 -0.005039068 -0.003756838 0.040586300 0.004090446 0.017057759 -0.003628499 0.008634254 0.002389554 -0.007188359 -0.033348312 0.011397123 0.006196585 0.006961024 -0.003100570 -0.001588220 0.007409078 -0.001009135 -0.004443333 0.014708041 0.019004910 -0.004272244 0.025552952 0.017489530 -0.010356991 0.001371622 -0.008530204 0.000327974 -0.012674084 -0.022318540 0.006292956 -0.002234335 0.007757782 0.002720003 -0.016009259 -0.005393615 -0.014552486 0.003653812 0.005279812 -0.000851051 0.000618792 0.005244760 -0.005469615 0.004622819 0.000886415 -0.005423123 0.004054194 -0.002001600 -0.000626883 -0.003022687 -0.005082733 0.001757988 -0.005252254 0.002183881 0.001368472 -0.003590651 0.005045476 -0.006346388 -0.005804436 0.001111391 0.001560350 0.003345347 0.005398100 -0.001025610 0.004330581 0.003439045 0.010251391 0.065153084 0.013551262 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -972.875781264586 -972.875821618491 -0.000040353905 -972.875894651076 -0.000073032585 -972.875894513050 0.000000138026 -972.875894840621 -0.000000327571 -972.875894889858 -0.000000049238 -972.875894936850 -0.000000046991 -972.875894937540 -0.000000000691 -972.875894937637 -0.000000000097 -972.875894937634 0.000000000003 -972.875894937653 -0.000000000019 -972.875894938 11 9.690336962349e+02 -4.139910477833e+03 1.271118015297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289248. IVT= 105622 IEndB= 105622 NGot= 2818572288 MDV= 2717696361 LenX= 2717696361 LenY= 2717667696 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.114911 -18.819911 -18.774835 -10.047352 -9.939041 -9.934087 -9.932607 -9.930287 -9.921666 -9.918221 -9.915856 -9.908139 -9.905930 -9.893980 -7.716368 -5.738504 -5.733934 -5.727261 -1.024177 -0.944905 -0.818579 -0.763443 -0.731960 -0.691513 -0.681841 -0.641706 -0.613059 -0.568981 -0.556299 -0.527357 -0.500933 -0.455858 -0.447346 -0.428633 -0.424124 -0.416145 -0.404594 -0.391687 -0.376133 -0.375551 -0.360764 -0.353488 -0.345156 -0.341944 -0.338969 -0.321264 -0.309459 -0.296691 -0.286920 -0.282574 -0.255810 -0.238643 -0.210564 -0.196293 -0.068586 -0.053811 -0.034163 -0.005236 0.002794 0.028617 0.048374 0.094618 0.098745 0.104383 0.110335 0.123622 0.125201 0.136621 0.139870 0.149995 0.158442 0.168716 0.171101 0.180609 0.183337 0.195161 0.222431 0.235182 0.239507 0.247569 0.254791 0.263524 0.269829 0.283975 0.291022 0.298564 0.316422 0.321079 0.339928 0.349704 0.356524 0.363379 0.368286 0.380853 0.383459 0.395545 0.398050 0.403248 0.413688 0.419190 0.429096 0.447489 0.452829 0.456202 0.485496 0.499187 0.506441 0.522623 0.524201 0.543818 0.551391 0.584538 0.593344 0.597077 0.622834 0.629173 0.643755 0.703827 0.713760 0.728258 0.737712 0.755054 0.776580 0.801541 0.807001 0.833681 0.846147 0.883924 0.899081 0.917245 0.957388 0.959699 0.963315 0.979026 1.002589 1.046421 1.066804 1.086193 1.115766 1.128223 1.148779 1.160515 1.186246 1.272869 1.278640 1.300417 1.347318 1.432208 1.584702 1.654385 5.093103 5.124624 5.231565 7.456865 22.278965 22.420762 22.498537 22.565526 22.594320 22.621025 22.632771 22.655234 22.715745 22.735324 22.798158 41.436227 41.510702 191.720645 121.095947 29.116365 29.117065 15.957905 15.953042 15.954019 15.955204 15.955124 15.952810 15.956321 15.954989 15.955287 15.953541 15.956019 18.392215 17.454007 17.459820 17.471128 2.515219 2.860536 1.598785 1.549714 1.674627 1.584240 1.696593 1.827801 1.637753 1.738724 1.664302 1.456460 1.494560 1.489127 1.366141 1.301838 1.817231 1.643476 1.562017 1.395705 0.934616 1.547632 1.425217 1.593665 1.456143 1.739237 1.257842 1.722737 1.587803 1.670322 1.586274 1.998921 1.538703 2.171310 1.269529 1.531238 1.882490 1.923555 1.527742 1.959595 1.600246 1.599620 2.183929 1.098679 1.729551 1.514209 1.239254 1.681245 1.360264 1.292394 1.293404 1.210660 1.247793 1.295792 1.378253 1.022476 1.296093 1.176519 1.414774 1.462219 1.121965 1.454007 1.306162 1.364080 1.370369 1.654770 1.440849 1.380375 1.807322 1.757678 1.719672 1.911215 1.578608 2.177393 1.696663 2.025318 1.644582 1.824910 2.299157 1.887288 1.900803 1.837348 1.885066 2.414237 2.430281 2.093419 2.712065 2.169430 2.393152 1.800540 1.758276 2.200388 2.430033 2.617189 2.808238 2.494475 2.405030 3.303305 2.672247 2.295080 2.613330 2.481834 2.561329 2.407453 2.610944 2.572154 2.608454 2.354871 2.612979 3.039110 2.823573 2.884728 2.936373 3.050270 2.834547 3.013674 2.856650 2.883212 2.535172 2.694166 2.765430 2.892642 2.874270 2.913154 2.863928 2.912897 2.641566 2.775293 2.770632 2.955458 4.793630 5.131901 13.839510 13.890521 13.870902 29.801063 57.410398 57.399320 57.407147 57.409609 57.407609 57.395557 57.396322 57.396004 57.399379 57.393757 57.382927 105.854780 105.844214 495.302123 9.690336962349D+02 PT3694.800S 2017-08-28T04:09:12.000+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 S O O C C C C C C C C C C C H H H H H H H H H H 0.363833 -0.394349 -0.205220 0.449147 0.519851 -0.476985 -0.570816 -0.678829 0.502284 -0.780031 -0.253355 -0.436193 -0.827305 0.177787 0.236557 0.267687 0.265239 0.285583 0.243270 0.242005 0.236769 0.224265 0.227181 0.381625 0.00000 -9.93409 -9.93261 -9.93029 -9.92167 -9.91822 -9.91586 -9.90814 -9.90593 -9.89398 -7.71637 -5.73850 -5.73393 -5.72726 -1.02418 -0.94490 -0.81858 -0.76344 -0.73196 -0.69151 -0.68184 -0.64171 -0.61306 -0.56898 -0.55630 -0.52736 -0.50093 -0.45586 -0.44735 -0.42863 -0.42412 -0.41615 -0.40459 -0.39169 -0.37613 -0.37555 -0.36076 -0.35349 -0.34516 -0.34194 -0.33897 -0.32126 -0.30946 -0.29669 -0.28692 -0.28257 -0.25581 -0.23864 -0.21056 -0.19629 -0.06859 -0.05381 -0.03416 -0.00524 0.00279 0.02862 0.04837 0.09462 0.09875 0.10438 0.11033 0.12362 0.12520 0.13662 0.13987 0.15000 0.15844 0.16872 0.17110 0.18061 0.18334 0.19516 0.22243 0.23518 0.23951 0.24757 0.25479 0.26352 0.26983 0.28398 0.29102 0.29856 0.31642 0.32108 0.33993 0.34970 0.35652 0.36338 0.36829 0.38085 0.38346 0.39554 0.39805 0.40325 0.41369 0.41919 0.42910 0.44749 0.45283 0.45620 0.48550 0.49919 0.50644 0.52262 0.52420 0.54382 0.55139 0.58454 0.59334 0.59708 0.62283 0.62917 0.64375 0.70383 0.71376 0.72826 0.73771 0.75505 0.77658 0.80154 0.80700 0.83368 0.84615 0.88392 0.89908 0.91724 0.95739 0.95970 0.96332 0.97903 1.00259 1.04642 1.06680 1.08619 1.11577 1.12822 1.14878 1.16051 1.18625 1.27287 1.27864 1.30042 1.34732 1.43221 1.58470 1.65438 5.09310 5.12462 5.23156 7.45687 22.27896 22.42076 22.49854 22.56553 22.59432 22.62103 22.63277 22.65523 22.71574 22.73532 22.79816 41.43623 41.51070 191.72064 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 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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 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 1 S 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 C 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 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 0.74106 1.22733 0.97812 1.00698 1.09080 0.84855 1.79157 1.79686 1.80700 0.21144 0.21060 0.20956 0.61716 0.68636 0.80836 0.35907 0.49135 0.84774 1.13239 0.85937 0.95601 0.88633 1.24010 1.03363 1.16610 0.48953 0.26139 0.39385 1.13255 0.85914 0.98031 0.84378 1.02589 1.25317 1.09362 0.31588 0.42486 0.28513 1.17433 0.81379 0.75239 0.44180 0.89196 0.91972 0.80514 -0.09994 -0.31129 0.17498 1.17435 0.81398 0.75244 0.32675 0.88002 0.89678 0.82098 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C C C C C C C C C H H H H H H H H H H 0.270094 -0.418694 -0.214332 0.437126 0.500738 -0.423308 -0.593490 -0.623064 0.468083 -0.739775 -0.269157 -0.370181 -0.820709 0.211148 0.273344 0.250468 0.244626 0.275758 0.242207 0.232974 0.230257 0.229281 0.227463 0.379140 0.00000 -3.70650490e-01 7.82174585e-01 -4.06892550e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9421 1.9881 -1.0342 2.4310 -84.6767 -81.3977 -92.2191 0.6385 -7.1652 3.3807 1.4211 4.7001 -6.1213 0.6385 -7.1652 3.3807 -36.2284 73.0014 4.0335 19.7944 28.5537 -13.1455 7.2126 28.6602 12.8974 16.2977 -2387.0345 -1721.7786 -240.4057 53.8708 -126.2537 21.5574 21.9885 -24.4757 -6.9580 -592.4148 -462.2787 -331.3140 27.8277 16.7198 18.6598 0 -972.8758949 4.315E-9 2.02E-5 1.0565792,3.4944465,-4.5510257,0.4746753,-5.327186,2.5134905 C01 [X(C11H10O2S1)] -0.3706505 0.7821746 -0.4068926 @ -0.000053349 -0.000016156 0.000011327 0.000017278 -0.000050422 0.000009139 -0.000002393 -0.000018920 -0.000009987 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AuxInfo=1/0/N:13,12,11,7,8,10,9,5,4,6,14,2,3,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24SOO1C3C3C3C3CC3C3C3C3CC3HHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s7;s1s5;s6;s9s11;s9;s2s3s8;s7;s8;s8;s10;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000121186 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H10O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.18149999999991 0 1 AuxInfo=1/0/N:13,12,11,7,8,10,9,5,4,6,14,2,3,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24SOO1C3C3C3C3CC3C3C3C3CC3HHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s7;s1s5;s6;s9s11;s9;s2s3s8;s7;s8;s8;s10;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11506.inp" -scrdir="/scratch/" chk=000121186-Freq.chk nprocshared=8 mem=21GB #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 000121186 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000061 0.000020 0.011995 0.003378 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.536194e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 926.8828438098 168 388 168 54 54 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 24 24 24 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 0 196.18149999999991 AuxInfo=1/0/N:13,12,11,7,8,10,9,5,4,6,14,2,3,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24SOO1C3C3C3C3CC3C3C3C3CC3HHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s7;s1s5;s6;s9s11;s9;s2s3s8;s7;s8;s8;s10;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.859387 0.000000 5.284474 2.323546 0.000000 2.690308 3.686983 4.141636 0.000000 2.676269 3.364631 3.228498 1.461151 0.000000 1.816241 5.036948 5.167388 1.428858 2.404445 0.000000 4.042654 3.393038 4.591347 1.422896 2.599712 2.453542 0.000000 4.145193 2.422490 2.481040 2.630278 1.519777 3.850216 3.200573 0.000000 4.631201 4.584485 5.854851 2.459879 3.855317 2.825882 1.410026 4.606073 0.000000 1.803601 4.575317 3.824876 2.365897 1.378872 2.544999 3.741001 2.552542 4.804475 0.000000 2.889643 5.922742 6.325524 2.479152 3.735085 1.409015 2.854508 5.090591 2.478120 3.944997 0.000000 4.155884 5.716794 6.599824 2.827235 4.277453 2.418023 2.446926 5.374119 1.428691 4.865040 1.408724 0.000000 6.149953 5.057246 6.728136 3.859260 5.149154 4.344953 2.550989 5.614385 1.519335 6.225130 3.858624 2.551599 0.000000 4.978858 1.406538 1.247326 3.335729 2.526200 4.568476 3.611728 1.526398 4.945738 3.498098 5.694565 5.830151 5.769440 0.000000 4.869342 2.593394 4.244469 2.181460 2.881272 3.447335 1.095663 2.920817 2.175713 4.205648 3.950027 3.444239 2.764594 3.139011 0.000000 4.769019 2.443020 3.311315 2.857886 2.168259 4.187713 3.032537 1.103195 4.397910 3.340829 5.276645 5.340194 5.214713 2.153667 2.525397 0.000000 4.437511 3.227523 2.700090 3.507340 2.157710 4.547585 4.246790 1.102999 5.639050 2.666758 5.877217 6.312425 6.685236 2.127867 4.000391 1.791894 0.000000 2.510923 5.055921 3.897655 3.420591 2.220475 3.604067 4.753639 2.911708 5.874370 1.089222 4.987483 5.950847 7.270778 3.801566 5.099665 3.790661 2.598261 0.000000 3.107958 6.961401 7.186700 3.474473 4.591131 2.186970 3.949198 6.024853 3.469161 4.533306 1.094717 2.179704 4.730853 6.650401 5.044703 6.273812 6.728070 5.491300 0.000000 5.051164 6.659150 7.621638 3.924068 5.373486 3.412968 3.436207 6.456776 2.183584 5.916956 2.166909 1.096857 2.741932 6.865812 4.345701 6.378595 7.404585 6.996452 2.500570 0.000000 6.643787 5.951735 7.664023 4.501589 5.808437 4.851453 3.279345 6.309005 2.180389 6.830364 4.213963 2.878655 1.106523 6.641920 3.529975 5.800352 7.335004 7.881497 4.971315 2.810144 0.000000 6.644582 5.553819 7.133484 4.512407 5.828384 4.849987 3.292191 6.342933 2.180634 6.844494 4.200949 2.862112 1.106354 6.302146 3.542230 6.058632 7.434547 7.896431 4.952041 2.780301 1.779280 0.000000 6.610994 4.440285 6.368780 4.077462 5.164252 4.872479 2.657374 5.323182 2.180294 6.385705 4.656598 3.474812 1.103273 5.355097 2.408268 4.804950 6.394334 7.368720 5.618874 3.814884 1.784440 1.784981 0.000000 6.512029 0.996214 2.400966 4.435055 4.160036 5.703985 4.094467 3.289849 5.152086 5.280799 6.521599 6.270039 5.498864 1.973598 3.331239 3.424247 4.000024 5.714469 7.533376 7.154444 6.463953 5.829402 4.850571 0.000000 C11H10O2S 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 0 196.18149999999991 AuxInfo=1/0/N:13,12,11,7,8,10,9,5,4,6,14,2,3,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24SOO1C3C3C3C3CC3C3C3C3CC3HHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s7;s1s5;s6;s9s11;s9;s2s3s8;s7;s8;s8;s10;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7304958 0.5268115 0.3263176 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= 5886 NPrTT= 29726 LenC2= 5423 LenP2D= 18302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.80D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -972.534021625721 -972.505421034494 0.028600591227 -972.765329848336 -0.259908813842 -972.575348829351 0.189981018985 -972.843101435129 -0.267752605777 -972.872378733291 -0.029277298163 -972.875632286124 -0.003253552833 -972.875812543696 -0.000180257572 -972.875825347450 -0.000012803754 -972.875827739227 -0.000002391777 -972.875896558966 -0.000068819739 -972.875896576523 -0.000000017557 -972.875896709966 -0.000000133443 -972.875896825651 -0.000000115685 -972.875896837980 -0.000000012329 -972.875896838314 -0.000000000334 -972.875896838362 -0.000000000048 -972.875896838369 -0.000000000008 -972.875896838390 -0.000000000020 -972.875896838 19 9.690336594069e+02 -4.139910360563e+03 1.271117960507e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289524. IVT= 105898 IEndB= 105898 NGot= 2818572288 MDV= 2717696085 LenX= 2717696085 LenY= 2717667420 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190864. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.21D-15 1.33D-09 XBig12= 4.14D+02 1.18D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.21D-15 1.33D-09 XBig12= 1.27D+02 1.73D+00. 72 vectors produced by pass 2 Test12= 8.21D-15 1.33D-09 XBig12= 1.47D+00 1.35D-01. 72 vectors produced by pass 3 Test12= 8.21D-15 1.33D-09 XBig12= 1.44D-03 6.46D-03. 57 vectors produced by pass 4 Test12= 8.21D-15 1.33D-09 XBig12= 1.92D-07 4.28D-05. 13 vectors produced by pass 5 Test12= 8.21D-15 1.33D-09 XBig12= 1.45D-11 3.70D-07. 3 vectors produced by pass 6 Test12= 8.21D-15 1.33D-09 XBig12= 2.26D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 361 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.907 17.930 172.745 10.377 -4.596 76.743 313.870 46.915 370.948 27.383 -27.480 132.577 (Enter /mnt/data/applications/G09/g09/l716.exe) PT835.200S 2017-08-28T04:11:08.000+02:00 -88.11491 -18.81991 -18.77484 -10.04735 -9.93904 -9.93409 -9.93261 -9.93029 -9.92167 -9.91822 -9.91586 -9.90814 -9.90593 -9.89398 -7.71637 -5.73851 -5.73394 -5.72726 -1.02418 -0.94490 -0.81858 -0.76344 -0.73196 -0.69151 -0.68184 -0.64171 -0.61306 -0.56898 -0.55630 -0.52736 -0.50093 -0.45586 -0.44735 -0.42863 -0.42412 -0.41615 -0.40459 -0.39169 -0.37613 -0.37555 -0.36076 -0.35349 -0.34516 -0.34194 -0.33897 -0.32126 -0.30946 -0.29669 -0.28692 -0.28257 -0.25581 -0.23864 -0.21056 -0.19629 -0.06859 -0.05381 -0.03416 -0.00524 0.00280 0.02862 0.04837 0.09462 0.09875 0.10438 0.11033 0.12362 0.12520 0.13662 0.13987 0.15000 0.15844 0.16872 0.17110 0.18061 0.18334 0.19516 0.22243 0.23519 0.23951 0.24757 0.25479 0.26353 0.26983 0.28397 0.29101 0.29857 0.31642 0.32107 0.33993 0.34970 0.35651 0.36338 0.36828 0.38085 0.38346 0.39554 0.39805 0.40324 0.41368 0.41919 0.42909 0.44749 0.45283 0.45620 0.48549 0.49918 0.50645 0.52262 0.52421 0.54382 0.55139 0.58453 0.59334 0.59708 0.62284 0.62917 0.64376 0.70383 0.71376 0.72826 0.73771 0.75505 0.77659 0.80155 0.80700 0.83368 0.84615 0.88392 0.89909 0.91725 0.95739 0.95970 0.96332 0.97902 1.00259 1.04641 1.06680 1.08619 1.11576 1.12822 1.14876 1.16052 1.18624 1.27287 1.27864 1.30043 1.34732 1.43220 1.58470 1.65439 5.09311 5.12462 5.23156 7.45686 22.27896 22.42076 22.49854 22.56553 22.59432 22.62102 22.63277 22.65523 22.71575 22.73532 22.79816 41.43623 41.51070 191.72064 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 S O O C C C C C C C C C C C H H H H H H H H H H 0.270102 -0.418702 -0.214332 0.437139 0.500766 -0.423308 -0.593442 -0.623070 0.468102 -0.739828 -0.269189 -0.370184 -0.820710 0.211153 0.273313 0.250472 0.244618 0.275768 0.242213 0.232979 0.230258 0.229280 0.227458 0.379144 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 S O O C C C C C C C C C C C 0.270102 -0.039558 -0.214332 0.437139 0.500766 -0.423308 -0.320128 -0.127980 0.468102 -0.464060 -0.026976 -0.137205 -0.133713 0.211153 0.00000 -3.81460508e-01 -7.75748378e-01 4.09190803e-01 1.64906958e+02 1.79302126e+01 1.72744652e+02 1.03770021e+01 -4.59568150e+00 7.67426975e+01 -10.8582 -0.0027 -0.0020 0.0006 3.0246 7.9449 23.0073 52.9603 64.9919 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 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 22.9671 52.9230 64.9915 75.1062 118.1274 166.2853 184.4437 260.7670 301.5858 310.5460 359.0331 397.9116 426.6804 458.8240 485.9176 501.5881 529.1544 548.6177 609.2871 626.5879 651.5151 702.3496 724.4063 755.6070 779.9310 799.4094 812.8805 856.1516 889.4951 902.2373 930.5418 955.1587 996.0777 1021.7333 1049.0761 1052.0687 1087.8774 1154.3206 1170.2373 1186.1774 1219.1364 1272.7223 1276.5856 1315.7153 1341.3180 1386.0455 1398.0714 1437.4037 1448.2798 1454.6409 1470.8939 1480.4242 1542.2462 1574.2485 1614.3609 1672.6097 2976.2090 3026.8411 3053.7281 3085.3419 3094.1001 3125.4232 3140.4926 3154.7771 3223.9830 3506.2606 8.9805 6.3124 1.0504 5.6007 4.2248 3.9225 4.4214 5.1832 3.7004 4.9769 5.5848 2.6121 3.0755 3.9950 3.8887 3.5656 6.7275 4.2906 2.6362 5.0572 1.6877 4.8487 4.0734 4.8103 1.5695 3.8331 1.3488 4.7181 3.4819 1.4621 2.1237 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