Gaussian 09 GINC-KIMIK2030 CBGUSER 000292260 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 252.33409999999986 0 1 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,16,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26SSS1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1s2s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3203.inp" -scrdir="/scratch/" chk=000292260.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 000292260 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 32 32 32 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 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 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 4 16 5 16 16 6 8 7 9 10 17 11 18 12 19 13 20 14 21 15 22 14 23 15 24 25 26 1.7587 1.7451 1.7587 1.7451 1.6044 1.3969 1.3968 1.3969 1.3968 1.3987 1.0911 1.3987 1.0911 1.3992 1.0907 1.3992 1.0907 1.3995 1.0889 1.3995 1.0889 1.3992 1.0888 1.3992 1.0888 1.0894 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 1 1 6 2 2 7 4 4 10 5 5 11 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 1 1 2 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 6 8 8 7 9 9 10 17 17 11 18 18 12 19 19 13 20 20 14 21 21 15 22 22 14 23 23 15 24 24 12 25 25 13 26 26 2 3 3 108.8709 108.8651 120.168 118.0451 121.5346 120.1679 118.0449 121.535 119.0208 120.9048 120.0743 119.0206 120.9049 120.0743 118.9947 120.932 120.0725 118.9945 120.9326 120.0722 120.0858 119.8628 120.05 120.0859 119.863 120.0497 120.0982 119.8408 120.0605 120.0982 119.8406 120.0607 120.2634 119.8609 119.8756 120.2633 119.8608 119.8758 126.8963 116.5434 116.5603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 4 4 16 16 5 5 1 1 8 8 1 1 6 6 2 2 9 9 2 2 7 7 4 4 17 17 5 5 18 18 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 16 16 5 5 16 16 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 6 8 2 3 7 9 1 3 10 17 10 17 12 19 12 19 11 18 11 18 13 20 13 20 14 21 14 21 15 22 15 22 14 23 14 23 15 24 15 24 12 25 12 25 13 26 13 26 10 25 10 25 11 26 11 26 63.297 -122.3837 23.4012 -156.5952 63.28 -122.4002 23.441 -156.5626 174.3303 -5.5262 0.2133 -179.6432 -173.9927 6.3232 0.2448 -179.4393 174.3316 -5.525 0.2141 -179.6425 -173.9936 6.3223 0.2444 -179.4396 -0.4735 179.9426 179.3843 -0.1996 -0.4741 179.942 179.3837 -0.2001 -0.4438 179.7884 179.2431 -0.5247 -0.4439 179.7888 179.2429 -0.5244 0.2778 -179.6218 179.8609 -0.0387 0.2779 -179.6221 179.861 -0.0391 0.1874 -179.9131 179.9547 -0.1458 0.1876 -179.9123 179.9544 -0.1455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 134 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40266 LenC2= 7483 LenP2D= 24169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.67D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01019 0.01357 0.01901 0.02016 0.02075 0.02096 0.02097 0.02099 0.02099 0.02100 0.02100 0.02101 0.02105 0.02108 0.02109 0.02115 0.02126 0.02173 0.02219 0.02599 0.02710 0.05566 0.07928 0.13973 0.15669 0.15997 0.15998 0.15999 0.16000 0.16000 0.16010 0.16010 0.16092 0.16218 0.19200 0.22000 0.22003 0.22009 0.22361 0.23468 0.24645 0.24902 0.24922 0.25352 0.27048 0.28517 0.29659 0.31300 0.34685 0.34691 0.34733 0.34752 0.34883 0.34889 0.34935 0.34954 0.34955 0.34988 0.41539 0.41728 0.41865 0.41920 0.43052 0.45466 0.45746 0.45792 0.45799 0.45950 0.46125 0.46250 0.47763 0.63810 RFO step: Lambda=-1.70141575D-07. 1 2 3 0.00222162 0.00000188 0.00000000 0.00000109 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 3.49904 3.45873 3.49907 3.45879 3.17769 2.67140 2.66927 2.67139 2.66928 2.67023 2.06856 2.67022 2.06853 2.67137 2.06875 2.67138 2.06876 2.67519 2.07037 2.67521 2.07037 2.67211 2.06982 2.67212 2.06981 2.07047 2.07048 1.86168 1.86232 2.09747 2.06773 2.11310 2.09789 2.06725 2.11313 2.08013 2.09890 2.10412 2.08010 2.09892 2.10414 2.08216 2.09663 2.10431 2.08215 2.09661 2.10434 2.09934 2.08632 2.09736 2.09937 2.08632 2.09734 2.09801 2.08634 2.09879 2.09799 2.08636 2.09878 2.09337 2.09441 2.09538 2.09337 2.09442 2.09537 2.11812 2.08269 2.08237 0.94927 -2.29726 0.52749 -2.61516 0.94989 -2.29695 0.52679 -2.61374 3.05444 -0.07949 0.02056 -3.11338 -3.03900 0.11659 -0.00332 -3.13092 3.05411 -0.07974 0.02058 -3.11328 -3.03867 0.11678 -0.00328 -3.13102 -0.02199 3.13847 3.11191 -0.01080 -0.02201 3.13855 3.11182 -0.01080 -0.01259 3.14001 3.11494 -0.01565 -0.01271 3.13990 3.11497 -0.01561 0.00641 -3.12837 3.12901 -0.00577 0.00635 -3.12831 3.12885 -0.00580 0.01108 -3.13733 3.14159 -0.00682 0.01121 -3.13732 -3.14148 -0.00683 -0.00002 0.00004 -0.00002 0.00009 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00016 0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00011 -0.00008 -0.00003 0.00002 0.00002 0.00005 0.00009 -0.00006 -0.00006 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 -0.00019 0.00026 -0.00015 0.00015 -0.00001 -0.00004 -0.00002 -0.00004 0.00001 -0.00004 0.00001 -0.00003 0.00008 -0.00002 0.00007 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00004 0.00000 -0.00001 -0.00001 0.00010 -0.00009 0.00001 -0.00008 0.00008 -0.00006 0.00000 0.00008 -0.00007 0.00005 0.00002 -0.00007 0.00004 0.00003 -0.00004 0.00006 -0.00001 -0.00004 0.00006 -0.00001 0.00004 0.00000 -0.00004 0.00003 0.00001 -0.00004 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00015 -0.00010 -0.00004 0.00072 0.00079 0.00072 0.00145 -0.00188 -0.00168 -0.00032 -0.00105 0.00014 0.00031 0.00009 0.00025 -0.00017 -0.00016 -0.00010 -0.00010 0.00025 0.00033 0.00005 0.00013 -0.00025 -0.00033 -0.00005 -0.00014 0.00001 0.00003 -0.00015 -0.00014 0.00002 -0.00002 -0.00007 -0.00010 0.00002 -0.00004 0.00002 -0.00005 -0.00001 -0.00005 0.00008 0.00003 -0.00009 -0.00003 -0.00011 -0.00005 -0.00008 -0.00007 -0.00004 -0.00004 0.00007 0.00002 0.00014 0.00008 0.00007 0.00007 0.00012 0.00011 -0.00026 0.00032 -0.00027 0.00032 -0.00019 0.00001 0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00006 0.00001 -0.00006 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00005 0.00008 0.00001 -0.00008 0.00007 0.00002 -0.00009 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00001 0.00005 -0.00009 0.00004 0.00006 -0.00010 0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00010 0.00005 0.00006 -0.00002 0.00007 0.00034 0.00039 -0.00029 -0.00021 0.00014 0.00009 0.00026 -0.00004 0.00016 -0.00014 -0.00021 0.00001 -0.00010 0.00012 0.00026 -0.00005 0.00017 -0.00014 -0.00020 0.00001 -0.00011 0.00009 -0.00010 -0.00009 0.00020 0.00021 -0.00011 -0.00010 0.00021 0.00021 -0.00001 0.00010 -0.00023 -0.00012 -0.00001 0.00011 -0.00022 -0.00010 -0.00001 0.00017 -0.00002 0.00015 -0.00002 0.00017 -0.00002 0.00016 0.00007 -0.00011 -0.00005 -0.00023 0.00007 -0.00011 -0.00005 -0.00023 -0.00001 0.00013 0.00000 0.00017 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00005 -0.00014 0.00009 -0.00007 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00004 0.00001 -0.00004 0.00002 0.00001 -0.00005 0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00004 -0.00006 0.00001 0.00070 0.00086 0.00106 0.00184 -0.00217 -0.00189 -0.00018 -0.00096 0.00040 0.00027 0.00024 0.00011 -0.00037 -0.00015 -0.00021 0.00002 0.00051 0.00028 0.00022 -0.00001 -0.00045 -0.00033 -0.00017 -0.00004 -0.00009 -0.00006 0.00004 0.00007 -0.00009 -0.00012 0.00014 0.00011 0.00001 0.00006 -0.00021 -0.00017 -0.00002 0.00006 -0.00014 -0.00007 -0.00010 0.00014 -0.00013 0.00011 -0.00009 0.00009 -0.00006 0.00013 0.00014 -0.00010 0.00010 -0.00014 0.00015 -0.00004 0.00007 -0.00012 3.49903 3.45886 3.49907 3.45896 3.17765 2.67140 2.66925 2.67138 2.66927 2.67023 2.06854 2.67023 2.06851 2.67138 2.06874 2.67139 2.06874 2.67519 2.07035 2.67521 2.07036 2.67207 2.06981 2.67208 2.06981 2.07046 2.07047 1.86173 1.86217 2.09756 2.06766 2.11309 2.09790 2.06727 2.11313 2.08011 2.09891 2.10415 2.08007 2.09890 2.10418 2.08217 2.09659 2.10434 2.08216 2.09656 2.10437 2.09938 2.08630 2.09735 2.09940 2.08630 2.09733 2.09801 2.08636 2.09876 2.09799 2.08638 2.09876 2.09335 2.09445 2.09537 2.09335 2.09445 2.09536 2.11817 2.08263 2.08239 0.94997 -2.29640 0.52854 -2.61333 0.94772 -2.29884 0.52661 -2.61471 3.05484 -0.07922 0.02080 -3.11326 -3.03937 0.11644 -0.00353 -3.13090 3.05462 -0.07946 0.02080 -3.11328 -3.03912 0.11645 -0.00345 -3.13106 -0.02208 3.13841 3.11196 -0.01073 -0.02209 3.13843 3.11196 -0.01069 -0.01258 3.14006 3.11473 -0.01581 -0.01273 3.13996 3.11482 -0.01567 0.00631 -3.12823 3.12888 -0.00567 0.00625 -3.12821 3.12879 -0.00568 0.01122 -3.13742 -3.14150 -0.00696 0.01136 -3.13736 -3.14141 -0.00694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000026 0.007522 0.002222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.801068e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 4 16 5 16 16 6 8 7 9 10 17 11 18 12 19 13 20 14 21 15 22 14 23 15 24 25 26 1.8516 1.8303 1.8516 1.8303 1.6816 1.4136 1.4125 1.4136 1.4125 1.413 1.0946 1.413 1.0946 1.4136 1.0947 1.4136 1.0947 1.4157 1.0956 1.4157 1.0956 1.414 1.0953 1.414 1.0953 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 1 1 6 2 2 7 4 4 10 5 5 11 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 1 1 2 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 6 8 8 7 9 9 10 17 17 11 18 18 12 19 19 13 20 20 14 21 21 15 22 22 14 23 23 15 24 24 12 25 25 13 26 26 2 3 3 106.6662 106.7029 120.1764 118.472 121.0716 120.2 118.4447 121.0736 119.1828 120.2584 120.5573 119.1808 120.2592 120.5585 119.2989 120.1279 120.5683 119.2984 120.1268 120.57 120.2835 119.5376 120.1701 120.285 119.5374 120.1686 120.2069 119.5383 120.2518 120.2061 119.5397 120.2512 119.9414 120.0009 120.0565 119.9412 120.0017 120.056 121.3596 119.3292 119.3112 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 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 16 16 4 4 16 16 5 5 1 1 8 8 1 1 6 6 2 2 9 9 2 2 7 7 4 4 17 17 5 5 18 18 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 16 16 5 5 16 16 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 6 8 2 3 7 9 1 3 10 17 10 17 12 19 12 19 11 18 11 18 13 20 13 20 14 21 14 21 15 22 15 22 14 23 14 23 15 24 15 24 12 25 12 25 13 26 13 26 10 25 10 25 11 26 11 54.3892 -131.6233 30.2228 -149.8378 54.4247 -131.6056 30.1829 -149.7565 175.0065 -4.5546 1.1778 -178.3833 -174.1219 6.68 -0.1905 -179.3886 174.9879 -4.5689 1.1791 -178.3776 -174.1029 6.6909 -0.1882 -179.3943 -1.2602 179.8212 178.2996 -0.619 -1.261 179.8258 178.2944 -0.6189 -0.7215 179.9091 178.473 -0.8964 -0.7281 179.9031 178.4744 -0.8944 0.3672 -179.2424 179.2789 -0.3307 0.3638 -179.2389 179.2701 -0.3325 0.6351 -179.7556 -180.0001 -0.3907 0.6423 -179.7553 -179.9935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.33409999999986 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,16,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26SSS1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1s2s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.122162 0.000000 2.849910 2.850154 0.000000 1.758719 3.428598 4.289548 0.000000 3.428622 1.758730 4.289493 3.073741 0.000000 2.741107 3.690592 4.732042 1.396906 3.554027 0.000000 3.690618 2.741117 4.731562 3.554031 1.396908 4.426156 0.000000 2.711871 4.300443 5.389389 1.396822 3.391447 2.437929 3.446352 0.000000 4.300463 2.711872 5.389579 3.391454 1.396817 3.446354 2.437931 3.577621 0.000000 4.033181 4.719890 6.103649 2.409048 4.221576 1.398717 5.075428 2.806212 3.662755 0.000000 4.719905 4.033187 6.103148 4.221574 2.409043 5.075422 1.398713 3.662745 2.806212 5.401411 0.000000 4.013364 5.213985 6.625901 2.409102 4.093627 2.805876 4.259411 1.399238 3.794414 2.426974 4.117402 0.000000 5.214005 4.013371 6.625943 4.093638 2.409097 4.259416 2.805877 3.794416 1.399241 4.117413 2.426974 3.646098 0.000000 4.532282 5.389846 6.926558 2.778020 4.459725 2.424415 5.004521 2.424696 3.832208 1.399547 4.979212 1.399175 3.814465 0.000000 5.389863 4.532290 6.926304 4.459730 2.778016 5.004519 2.424415 3.832204 2.424697 4.979214 1.399550 3.814457 1.399173 4.423998 0.000000 1.745149 1.745131 1.604383 2.850270 2.850161 3.397753 3.397465 3.912449 3.912469 4.718481 4.718211 5.102609 5.102573 5.430368 5.430209 0.000000 2.902870 3.556052 4.278240 2.169665 3.915247 1.091084 4.945630 3.427459 3.898930 2.162502 5.787387 3.896939 4.933212 3.413460 5.782501 3.191577 0.000000 3.556085 2.902879 4.277478 3.915254 2.169670 4.945634 1.091085 3.898934 3.427461 5.787397 2.162500 4.933213 3.896941 5.782507 3.413462 3.191175 5.367595 0.000000 2.854923 4.606554 5.485938 2.169578 3.637788 3.427312 3.266140 1.090726 4.091428 3.896898 3.386244 2.162656 4.192168 3.413268 3.863375 4.103162 4.330298 3.504888 0.000000 4.606577 2.854929 5.486420 3.637799 2.169580 3.266148 3.427317 4.091432 1.090726 3.386257 3.896898 4.192168 2.162655 3.863380 3.413266 4.103315 3.504890 4.330304 4.792805 0.000000 4.897402 5.292725 6.687216 3.398253 4.952825 2.158479 5.949882 3.895157 4.231492 1.088950 6.287785 3.413150 4.710297 2.161222 5.740570 5.406677 2.487701 6.697078 4.985841 3.697702 0.000000 5.292739 4.897411 6.686527 4.952820 3.398251 5.949873 2.158478 4.231479 3.895157 6.287781 1.088950 4.710281 3.413147 5.740563 2.161222 5.406346 6.697067 2.487702 3.697686 4.985841 7.223125 0.000000 4.868152 6.059062 7.517830 3.398039 4.756024 3.894654 4.674146 2.158574 4.430405 3.413124 4.219149 1.088782 3.957808 2.160861 3.838691 5.993562 4.985712 5.344346 2.487581 4.949977 4.311491 4.618405 0.000000 6.059078 4.868157 7.517997 4.756033 3.398034 4.674149 3.894655 4.430405 2.158576 4.219157 3.413127 3.957808 1.088783 3.838698 2.160862 5.993581 5.344343 4.985715 4.949978 2.487575 4.618420 4.311491 4.184559 0.000000 5.621064 6.329151 7.987055 3.867411 5.311368 3.410313 5.843029 3.410726 4.490254 2.159571 5.635201 2.159394 4.232514 1.089392 4.865975 6.487331 4.311291 6.690685 4.311276 4.451597 2.487250 6.362958 2.487211 3.984276 0.000000 6.329160 5.621071 7.986757 5.311366 3.867405 5.843023 3.410310 4.490241 3.410728 5.635199 2.159572 4.232499 2.159393 4.865969 1.089391 6.487162 6.690675 4.311290 4.451585 4.311274 6.362962 2.487245 3.984259 2.487215 5.111935 0.000000 0.5921382 0.3659516 0.2811192 -9.94385 -9.92201 -9.92200 -9.92182 -9.92181 -9.92009 -9.92009 -9.91969 -9.91969 -9.91936 -9.91935 -7.71789 -7.71788 -7.65799 -5.74105 -5.74103 -5.73431 -5.73430 -5.72786 -5.72785 -5.68002 -5.67591 -5.66766 -0.83081 -0.80719 -0.79476 -0.74182 -0.72247 -0.69831 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173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.11320 -88.11319 -88.05245 -9.98654 -9.94387 -9.94385 -9.92201 -9.92200 -9.92182 -9.92181 -9.92009 -9.92009 -9.91969 -9.91969 -9.91936 -9.91935 -7.71789 -7.71788 -7.65799 -5.74105 -5.74103 -5.73431 -5.73430 -5.72786 -5.72785 -5.68002 -5.67591 -5.66766 -0.83081 -0.80719 -0.79476 -0.74182 -0.72247 -0.69831 -0.69670 -0.66208 -0.65453 -0.56882 -0.56771 -0.55814 -0.55438 -0.50316 -0.49326 -0.45791 -0.44143 -0.42714 -0.42528 -0.41334 -0.40660 -0.39508 -0.39405 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6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74106 1.22731 0.97817 1.00665 1.08790 0.79969 1.80294 1.79444 1.79959 0.20978 0.21041 0.21032 0.76330 0.66471 0.72043 0.66988 0.28634 0.55623 0.74106 1.22731 0.97817 1.00665 1.08790 0.79970 1.80301 1.79436 1.79960 0.20977 0.21042 0.21033 0.76429 0.66365 0.72053 0.67214 0.28319 0.55708 0.74103 1.22738 0.97703 1.00977 1.06311 0.91623 1.80359 1.79260 1.80193 0.21058 0.21282 0.21090 0.75892 0.61287 0.73684 0.77244 0.21567 0.74357 1.17432 0.81394 0.74536 0.58702 0.85448 0.87049 0.90534 0.22131 -0.00769 0.08165 1.17432 0.81394 0.74536 0.58702 0.85461 0.87145 0.90424 0.22139 -0.00654 0.08040 1.17438 0.81402 0.75589 0.50772 0.80908 0.94101 0.87242 0.13087 0.08836 0.10866 1.17438 0.81402 0.75589 0.50773 0.80904 0.94198 0.87150 0.13206 0.09107 0.10471 1.17438 0.81401 0.75751 0.51607 0.82160 0.91191 0.88640 0.19146 -0.07244 0.22594 1.17438 0.81401 0.75751 0.51608 0.82132 0.91231 0.88628 0.19167 -0.07446 0.22775 1.17439 0.81411 0.75733 0.50881 0.82117 0.91419 0.88428 0.21152 -0.04634 0.17649 1.17439 0.81411 0.75733 0.50881 0.82099 0.91470 0.88396 0.21161 -0.04832 0.17839 1.17440 0.81411 0.75857 0.50597 0.81186 0.93181 0.87469 0.14312 0.08747 0.09645 1.17440 0.81411 0.75856 0.50598 0.81176 0.93279 0.87380 0.14384 0.08930 0.09388 1.17440 0.81414 0.75697 0.52520 0.81172 0.93987 0.86588 0.16032 0.12411 0.06597 1.17440 0.81414 0.75698 0.52520 0.81146 0.94031 0.86570 0.16006 0.12222 0.06813 1.17448 0.81390 0.78559 0.70863 0.80944 0.97118 0.84589 0.33681 0.16983 0.31870 0.51539 0.21988 0.51539 0.21989 0.51559 0.22787 0.51559 0.22787 0.51830 0.24351 0.51830 0.24351 0.51848 0.24702 0.51848 0.24702 0.51848 0.24700 0.51848 0.24700 -0.0163 6.1513 0.0537 6.1516 -112.6033 -125.7283 -110.2887 -0.0407 9.2075 -0.1298 3.6035 -9.5215 5.9181 -0.0407 9.2075 -0.1298 -0.9675 348.1812 3.4275 -0.5016 88.5721 1.1705 -0.4376 89.8424 1.8616 -3.1086 -1810.7681 -3734.1862 -751.4529 0.4149 207.5902 1.6176 -14.6375 135.1455 -12.5232 -853.7278 -411.2067 -708.3670 -3.9796 69.2367 0.9186 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 0 252.33409999999986 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,16,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26SSS1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1s2s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.191661 0.000000 3.031943 3.031693 0.000000 1.851611 3.432139 4.465038 0.000000 3.432933 1.851630 4.465086 3.167848 0.000000 2.838718 3.594865 4.775895 1.413645 3.718626 0.000000 3.596457 2.839059 4.776556 3.719207 1.413640 4.649964 0.000000 2.813781 4.379129 5.661053 1.412516 3.504988 2.460634 3.746126 0.000000 4.379952 2.813413 5.660896 3.505223 1.412520 3.745681 2.460657 3.578224 0.000000 4.149685 4.622764 6.156915 2.437826 4.437888 1.413024 5.426732 2.831856 4.004395 0.000000 4.624837 4.149886 6.157755 4.439027 2.437791 5.427210 1.413018 4.005598 2.831849 5.942484 0.000000 4.133200 5.265271 6.867099 2.438821 4.277617 2.833980 4.694147 1.413627 3.868776 2.449842 4.702923 0.000000 5.266747 4.132939 6.867284 4.278565 2.438825 4.694417 2.834016 3.869685 1.413636 4.702527 2.449851 3.905137 0.000000 4.663818 5.366953 7.078546 2.816351 4.687375 2.453195 5.450309 2.451362 4.067406 1.415650 5.630364 1.414019 4.332046 0.000000 5.368918 4.663790 7.079145 4.688642 2.816336 5.450893 2.453218 4.068797 2.451364 5.630421 1.415660 4.332601 1.414023 5.126989 0.000000 1.830281 1.830313 1.681559 2.953349 2.954095 3.406281 3.407985 4.100045 4.100338 4.753383 4.755162 5.276359 5.277128 5.544275 5.545644 0.000000 2.970767 3.408454 4.207174 2.180853 4.065451 1.094637 5.086421 3.450161 4.257853 2.183484 6.059263 3.928395 5.397991 3.447800 6.196727 3.106518 0.000000 3.410000 2.971354 4.208126 4.065879 2.180844 5.086374 1.094621 4.258161 3.450168 6.058826 2.183478 5.397728 3.928413 6.196208 3.447811 3.108653 5.384555 0.000000 2.928622 4.739235 5.826354 2.178519 3.683306 3.449644 3.495788 1.094734 3.963103 3.926434 3.570646 2.184226 4.046257 3.446265 3.854681 4.331009 4.350048 3.884772 0.000000 4.739524 2.927979 5.825780 3.683134 2.178517 3.494894 3.449659 3.962696 1.094742 3.568852 3.926434 4.044959 2.184258 3.852769 3.446288 4.330624 3.884076 4.350041 4.582745 0.000000 5.010581 5.151906 6.668026 3.430335 5.186259 2.173329 6.304710 3.927430 4.650969 1.095591 6.863962 3.443711 5.406723 2.182504 6.474444 5.397384 2.509701 6.944392 5.022016 3.991851 0.000000 5.154274 5.010903 6.669181 5.187607 3.430310 6.305431 2.173325 4.652473 3.927425 6.864279 1.095594 5.407511 3.443713 6.474762 2.182500 5.399504 6.945037 2.509705 3.993996 5.022019 7.830690 0.000000 4.985169 6.143938 7.800466 3.430516 4.932788 3.929271 5.147029 2.173640 4.432642 3.444275 4.856063 1.095299 4.116761 2.181669 4.342154 6.197076 5.023645 5.889433 2.510425 4.721279 4.351763 5.428498 0.000000 6.145370 4.984801 7.800547 4.933816 3.430530 5.147432 3.929307 4.433664 2.173662 4.855813 3.444280 4.116964 1.095299 4.341757 2.181665 6.197640 5.889804 5.023662 4.722623 2.510488 5.427806 4.351755 4.194014 0.000000 5.758895 6.302531 8.131960 3.911994 5.560027 3.444677 6.338948 3.443713 4.743433 2.180733 6.377509 2.179862 4.821789 1.095645 5.680320 6.602492 4.352418 7.155281 4.352136 4.431644 2.514103 7.215884 2.514600 4.584686 0.000000 6.304714 5.758867 8.132686 5.561544 3.911985 6.339810 3.444703 4.745197 3.443719 6.377919 2.180754 4.822851 2.179864 5.680764 1.095650 6.603975 7.156026 4.352434 4.433938 4.352168 7.215894 2.514106 4.585684 2.514587 6.091100 0.000000 0.5186783 0.3566935 0.2645422 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= 195 195 196 197 198 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40266 LenC2= 7425 LenP2D= 23718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.11D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 195 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1694.34421606087 -1694.36371647450 -0.019500413624 -1694.50890408162 -0.145187607121 -1693.93821367709 0.570690404531 -1694.53191984774 -0.593706170650 -1694.58993720127 -0.058017353533 -1694.59238393436 -0.002446733092 -1694.59243289697 -0.000048962612 -1694.59246173114 -0.000028834170 -1694.59246307037 -0.000001339228 -1694.59230229717 0.000160773199 -1694.59230368246 -0.000001385283 -1694.59230333899 0.000000343464 -1694.59230380591 -0.000000466921 -1694.59230381658 -0.000000010670 -1694.59230381845 -0.000000001865 -1694.59230381882 -0.000000000375 -1694.59230381882 -0.000000000002 -1694.59230381886 -0.000000000038 -1694.59230382 19 1.690038910036e+03 -6.807006548115e+03 2.019013112935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 939524096 MDV= 720753694 LenX= 720753694 LenY= 720711637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.42353637e-03 2.42011288e+00 2.11215687e-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 16 16 16 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.006943080 -0.012475112 0.035631180 0.006978756 -0.011814542 -0.035851680 0.000226974 -0.077625133 -0.000687767 -0.001214697 0.014204724 -0.004175225 0.001179123 0.014138457 0.004414369 -0.005674911 -0.002687928 -0.008307464 0.005692186 -0.002818067 0.008276799 0.001756527 0.006654812 0.007146262 -0.001817383 0.006786714 -0.006989377 -0.004980089 0.000805689 -0.008153401 0.004970564 0.000691240 0.008175779 0.002107618 0.006806986 0.006203851 -0.002143444 0.006906040 -0.006099344 -0.003512773 0.010513250 -0.002431897 0.003449839 0.010475277 0.002598682 -0.000063716 0.023649065 0.000206233 -0.000765148 -0.002984267 -0.000123575 0.000769708 -0.002981295 0.000065910 0.001371208 -0.001991009 0.001598321 -0.001348749 -0.001975383 -0.001633612 -0.002756656 0.000447798 -0.003549049 0.002753687 0.000401383 0.003555878 0.001469621 0.003407945 0.002557989 -0.001486708 0.003444615 -0.002498557 -0.001471717 0.004012967 -0.000917076 0.001453259 0.004005776 0.000986773 0.077625133 0.011963233 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1694.61603901304 -1694.61607514943 -0.000036136388 -1694.61607481949 0.000000329937 -1694.61607539575 -0.000000576263 -1694.61607544414 -0.000000048391 -1694.61607545819 -0.000000014050 -1694.61607545917 -0.000000000976 -1694.61607545924 -0.000000000072 -1694.61607545923 0.000000000008 -1694.61607546 9 1.688764085439e+03 -6.724049057120e+03 1.978322336879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 939524096 MDV= 720753694 LenX= 720753694 LenY= 720711637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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495.306405 1.688764085439D+03 PT2386.400S 2018-04-10T05:37:58.000+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 S S S C C C C C C C C C C C C C H H H H H H H H H H 0.470824 0.470852 0.192717 -0.246219 -0.246190 -0.202402 -0.202378 -0.226848 -0.226856 -0.215971 -0.215978 -0.198435 -0.198428 -0.238586 -0.238596 -0.934439 0.264732 0.264721 0.256535 0.256538 0.238188 0.238189 0.234498 0.234494 0.234517 0.234520 0.00000 -9.95323 -9.92559 -9.92558 -9.92555 -9.92554 -9.92396 -9.92396 -9.92352 -9.92352 -9.92323 -9.92322 -7.71954 -7.71951 -7.66933 -5.74281 -5.74278 -5.73695 -5.73691 -5.72976 -5.72972 -5.69197 -5.68779 -5.67924 -0.80695 -0.79632 -0.77460 -0.72305 -0.70645 -0.69293 -0.69268 -0.65469 -0.64887 -0.56407 -0.56392 -0.55329 -0.54791 -0.49616 -0.48286 -0.45802 -0.43204 -0.42067 -0.41958 -0.41318 -0.40271 -0.39215 -0.39162 -0.37315 -0.35987 -0.34505 -0.34000 -0.33371 -0.32547 -0.32158 -0.31984 -0.30965 -0.28334 -0.26648 -0.24584 -0.24397 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S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74110 1.22725 0.97910 1.00642 1.09145 0.83757 1.80377 1.79393 1.79624 0.20999 0.21081 0.21126 0.76828 0.65216 0.67043 0.73057 0.36434 0.53296 0.74110 1.22725 0.97910 1.00641 1.09145 0.83754 1.80384 1.79381 1.79628 0.20998 0.21082 0.21127 0.76922 0.65077 0.67086 0.73266 0.36068 0.53469 0.74107 1.22732 0.97786 1.00941 1.07479 0.90832 1.80070 1.79024 1.80423 0.21141 0.21279 0.21057 0.71469 0.58739 0.76516 0.75549 0.25581 0.80022 1.17446 0.81398 0.74539 0.60003 0.84071 0.84394 0.87702 0.18936 0.02090 0.08537 1.17446 0.81398 0.74540 0.60000 0.84103 0.84523 0.87537 0.18930 0.02096 0.08539 1.17441 0.81407 0.75677 0.52140 0.81382 0.94043 0.85121 0.09682 0.11599 0.10494 1.17441 0.81407 0.75676 0.52148 0.81384 0.94152 0.85012 0.09800 0.11787 0.10201 1.17441 0.81405 0.75683 0.53483 0.83932 0.89661 0.86974 0.18469 -0.06225 0.22749 1.17441 0.81405 0.75684 0.53476 0.83912 0.89727 0.86924 0.18507 -0.06364 0.22838 1.17442 0.81415 0.75723 0.52104 0.83253 0.90365 0.86552 0.20639 -0.04597 0.18628 1.17442 0.81415 0.75723 0.52102 0.83246 0.90438 0.86485 0.20660 -0.04762 0.18768 1.17443 0.81416 0.75788 0.51585 0.82125 0.92544 0.85496 0.12347 0.11277 0.10440 1.17443 0.81416 0.75788 0.51585 0.82120 0.92660 0.85384 0.12408 0.11383 0.10279 1.17443 0.81417 0.75672 0.53508 0.82271 0.92892 0.84792 0.15506 0.10558 0.09473 1.17443 0.81417 0.75672 0.53507 0.82247 0.92947 0.84760 0.15464 0.10347 0.09729 1.17479 0.81389 0.77732 0.75281 0.74674 0.91778 0.80846 0.33077 0.17350 0.28076 0.51298 0.22512 0.51298 0.22516 0.51307 0.23668 0.51307 0.23664 0.51488 0.25082 0.51487 0.25084 0.51521 0.25206 0.51521 0.25205 0.51521 0.25225 0.51520 0.25224 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 S S S C C C C C C C C C C C C C H H H H H H H H H H 0.372378 0.372267 0.152555 -0.191156 -0.191137 -0.189873 -0.190081 -0.235719 -0.235516 -0.215252 -0.215183 -0.204607 -0.204645 -0.235337 -0.235336 -0.776818 0.261908 0.261859 0.250250 0.250287 0.234300 0.234290 0.232728 0.232735 0.232548 0.232555 0.00000 -5.39678070e-03 2.25451507e+00 2.03080732e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0137 5.7304 0.0516 5.7307 -110.3256 -123.1001 -112.7255 -0.0482 9.6882 -0.0897 5.0581 -7.7163 2.6582 -0.0482 9.6882 -0.0897 -0.8694 331.2492 3.4426 -0.3866 89.2534 1.1745 -0.4453 89.0178 1.7259 -4.0219 -2075.4562 -3693.2277 -790.1217 -0.4935 227.6431 0.9314 -13.9750 120.8714 -12.7171 -885.9706 -469.8397 -724.3421 -3.6937 64.3274 0.7341 0 -1694.6160755 9.613E-9 1.915E-5 3.7605786,-5.7369028,1.9763242,-0.0358204,7.2029693,-0.0666686 C01 [X(C13H10S3)] -0.0053968 2.2545151 0.0203081 @ -0.000004676 0.000040704 -0.000002325 0.000020994 0.000036445 -0.000059158 -0.000041961 -0.000001114 0.000000038 -0.000014880 -0.000040038 0.000019766 -0.000022255 -0.000020569 -0.000028634 -0.000031869 -0.000003189 -0.000003833 0.000001560 -0.000021556 0.000005066 -0.000015823 -0.000009998 0.000015308 0.000026988 0.000016571 -0.000007685 0.000011304 0.000001303 0.000006850 -0.000001657 0.000014128 -0.000005961 -0.000011398 0.000001175 -0.000015671 0.000010127 -0.000002244 0.000006248 0.000017269 0.000019699 -0.000006526 -0.000012985 0.000007043 0.000004726 0.000067489 -0.000028730 0.000063775 -0.000002159 0.000010652 0.000014281 -0.000009475 0.000002407 -0.000009000 0.000006162 -0.000004279 -0.000005452 0.000011884 -0.000012221 0.000006336 0.000001765 -0.000001469 0.000007152 -0.000005450 -0.000001262 -0.000006314 -0.000002962 0.000002121 -0.000003373 0.000002161 0.000000183 0.000003297 -0.000001264 -0.000001829 0.000012494 0.000001113 -0.000003935 -0.000011406 252.33409999999986 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,16,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26SSS1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1s2s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000292260 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H10S3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.33409999999986 0 1 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,16,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26SSS1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1s2s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3854.inp" -scrdir="/scratch/" chk=000292260-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 000292260 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 32 32 32 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 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 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000044 0.026294 0.010480 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.353814e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1362.3465865948 204 460 204 68 68 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 0 252.33409999999986 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,16,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26SSS1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1s2s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.191660 0.000000 3.031943 3.031692 0.000000 1.851610 3.432138 4.465038 0.000000 3.432932 1.851631 4.465085 3.167847 0.000000 2.838717 3.594865 4.775894 1.413644 3.718626 0.000000 3.596456 2.839060 4.776556 3.719207 1.413640 4.649964 0.000000 2.813781 4.379130 5.661052 1.412516 3.504988 2.460634 3.746127 0.000000 4.379951 2.813413 5.660896 3.505223 1.412520 3.745681 2.460658 3.578224 0.000000 4.149685 4.622764 6.156915 2.437826 4.437888 1.413024 5.426732 2.831856 4.004395 0.000000 4.624836 4.149886 6.157755 4.439027 2.437791 5.427210 1.413018 4.005599 2.831849 5.942484 0.000000 4.133199 5.265271 6.867098 2.438821 4.277617 2.833980 4.694148 1.413627 3.868776 2.449841 4.702923 0.000000 5.266746 4.132939 6.867284 4.278565 2.438825 4.694418 2.834016 3.869685 1.413636 4.702527 2.449850 3.905137 0.000000 4.663818 5.366953 7.078546 2.816351 4.687375 2.453196 5.450309 2.451362 4.067406 1.415650 5.630365 1.414019 4.332046 0.000000 5.368917 4.663791 7.079144 4.688643 2.816336 5.450894 2.453218 4.068798 2.451363 5.630421 1.415660 4.332601 1.414023 5.126989 0.000000 1.830281 1.830313 1.681559 2.953349 2.954094 3.406281 3.407985 4.100045 4.100338 4.753384 4.755162 5.276359 5.277128 5.544276 5.545644 0.000000 2.970767 3.408454 4.207174 2.180853 4.065451 1.094637 5.086421 3.450161 4.257853 2.183484 6.059263 3.928394 5.397991 3.447800 6.196727 3.106518 0.000000 3.409999 2.971354 4.208126 4.065879 2.180844 5.086374 1.094621 4.258161 3.450168 6.058826 2.183478 5.397728 3.928412 6.196209 3.447811 3.108653 5.384555 0.000000 2.928622 4.739235 5.826354 2.178520 3.683306 3.449645 3.495789 1.094735 3.963103 3.926434 3.570646 2.184226 4.046257 3.446266 3.854681 4.331009 4.350048 3.884772 0.000000 4.739523 2.927979 5.825779 3.683133 2.178517 3.494895 3.449660 3.962697 1.094742 3.568852 3.926435 4.044959 2.184258 3.852769 3.446288 4.330624 3.884075 4.350041 4.582745 0.000000 5.010581 5.151906 6.668025 3.430335 5.186258 2.173329 6.304710 3.927430 4.650969 1.095591 6.863962 3.443711 5.406724 2.182504 6.474444 5.397384 2.509700 6.944392 5.022016 3.991851 0.000000 5.154273 5.010904 6.669181 5.187607 3.430310 6.305431 2.173325 4.652473 3.927425 6.864278 1.095594 5.407511 3.443712 6.474762 2.182500 5.399504 6.945037 2.509706 3.993996 5.022020 7.830690 0.000000 4.985168 6.143938 7.800465 3.430516 4.932787 3.929271 5.147029 2.173639 4.432642 3.444274 4.856064 1.095299 4.116761 2.181669 4.342154 6.197076 5.023645 5.889433 2.510425 4.721278 4.351762 5.428498 0.000000 6.145369 4.984801 7.800546 4.933816 3.430530 5.147432 3.929307 4.433664 2.173662 4.855812 3.444280 4.116964 1.095299 4.341757 2.181665 6.197640 5.889803 5.023663 4.722623 2.510489 5.427806 4.351755 4.194013 0.000000 5.758894 6.302531 8.131959 3.911994 5.560027 3.444677 6.338949 3.443712 4.743434 2.180732 6.377509 2.179861 4.821789 1.095644 5.680320 6.602492 4.352418 7.155281 4.352136 4.431644 2.514103 7.215883 2.514599 4.584686 0.000000 6.304714 5.758867 8.132686 5.561545 3.911985 6.339810 3.444704 4.745198 3.443719 6.377919 2.180755 4.822852 2.179864 5.680764 1.095651 6.603975 7.156026 4.352435 4.433938 4.352168 7.215894 2.514106 4.585684 2.514587 6.091100 0.000000 C13H10S3 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 0 252.33409999999986 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,16,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26SSS1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1s2s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5186782 0.3566935 0.2645422 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40266 LenC2= 7425 LenP2D= 23718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.11D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 195 195 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1694.37215478436 -1694.03738870614 0.334766078216 -1694.38684078138 -0.349452075237 -1694.59283120870 -0.205990427326 -1694.60928202369 -0.016450814983 -1694.61439318169 -0.005111158004 -1694.61565793583 -0.001264754134 -1694.61588242081 -0.000224484981 -1694.61596151819 -0.000079097381 -1694.61596310882 -0.000001590628 -1694.61611278528 -0.000149676463 -1694.61611286981 -0.000000084534 -1694.61611321288 -0.000000343070 -1694.61611354615 -0.000000333270 -1694.61611356664 -0.000000020490 -1694.61611356673 -0.000000000092 -1694.61611356707 -0.000000000337 -1694.61611356707 0.000000000002 -1694.61611356707 -0.000000000004 -1694.61611357 19 1.688763846242e+03 -6.724048814953e+03 1.978322268550e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078195. IVT= 146230 IEndB= 146230 NGot= 939524096 MDV= 720753362 LenX= 720753362 LenY= 720711305 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939885. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.14D-14 1.23D-09 XBig12= 9.07D+02 1.97D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.14D-14 1.23D-09 XBig12= 2.95D+02 4.49D+00. 78 vectors produced by pass 2 Test12= 1.14D-14 1.23D-09 XBig12= 3.16D+00 2.17D-01. 78 vectors produced by pass 3 Test12= 1.14D-14 1.23D-09 XBig12= 6.48D-03 1.69D-02. 67 vectors produced by pass 4 Test12= 1.14D-14 1.23D-09 XBig12= 5.06D-06 4.93D-04. 17 vectors produced by pass 5 Test12= 1.14D-14 1.23D-09 XBig12= 7.07D-10 3.03D-06. 3 vectors produced by pass 6 Test12= 1.14D-14 1.23D-09 XBig12= 9.54D-14 3.78D-08. 1 vectors produced by pass 7 Test12= 1.14D-14 1.23D-09 XBig12= 2.06D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 400 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.205 0.038 145.287 0.007 -18.526 146.668 643.498 0.155 242.788 0.020 -48.431 347.462 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1717.900S 2018-04-10T05:45:17.000+02:00 -88.11868 -88.11865 -88.06761 -10.00282 -9.95325 -9.95324 -9.92559 -9.92558 -9.92554 -9.92554 -9.92397 -9.92396 -9.92352 -9.92352 -9.92323 -9.92322 -7.71955 -7.71951 -7.66933 -5.74282 -5.74279 -5.73695 -5.73692 -5.72976 -5.72972 -5.69197 -5.68779 -5.67924 -0.80695 -0.79632 -0.77461 -0.72305 -0.70645 -0.69293 -0.69268 -0.65469 -0.64887 -0.56407 -0.56392 -0.55329 -0.54790 -0.49616 -0.48287 -0.45802 -0.43204 -0.42067 -0.41958 -0.41318 -0.40271 -0.39214 -0.39161 -0.37316 -0.35987 -0.34505 -0.34000 -0.33371 -0.32547 -0.32158 -0.31984 -0.30965 -0.28334 -0.26648 -0.24584 -0.24396 -0.24115 -0.21781 -0.21332 -0.19361 -0.10933 -0.07443 -0.05486 -0.05361 -0.04850 -0.01655 0.00292 0.00899 0.05803 0.07927 0.09058 0.09907 0.10437 0.11589 0.11830 0.11841 0.12426 0.12821 0.13226 0.14190 0.14290 0.14459 0.18480 0.20202 0.20852 0.21801 0.23530 0.24141 0.24718 0.25030 0.26051 0.28555 0.29011 0.29229 0.30264 0.30348 0.32301 0.32625 0.33307 0.34158 0.34175 0.34338 0.34898 0.35534 0.36412 0.37276 0.37630 0.37888 0.38195 0.38982 0.39392 0.40429 0.41728 0.42447 0.43439 0.43953 0.44534 0.46352 0.46546 0.47554 0.49820 0.51658 0.51971 0.52768 0.53456 0.56014 0.56909 0.57508 0.58006 0.59987 0.60285 0.60785 0.62266 0.62445 0.63558 0.65951 0.68699 0.68989 0.69633 0.69977 0.72382 0.75018 0.78409 0.80174 0.80209 0.82922 0.87159 0.87712 0.90454 0.90523 0.93691 0.93863 0.95390 0.95623 0.99455 1.01376 1.03553 1.03986 1.11581 1.11834 1.14550 1.16774 1.22614 1.25255 1.30431 1.32188 1.48231 1.48315 5.09988 5.10719 5.11770 5.12318 5.14918 5.16298 5.16932 5.19623 5.24865 7.27805 7.46773 7.47470 22.26370 22.30417 22.40778 22.51862 22.51915 22.53198 22.54582 22.61180 22.63480 22.64348 22.65688 22.75222 22.76074 191.49467 191.72328 191.73356 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 S S S C C C C C C C C C C C C C H H H H H H H H H H 0.372478 0.372367 0.152532 -0.191370 -0.191308 -0.189792 -0.190033 -0.235671 -0.235476 -0.215148 -0.215085 -0.204635 -0.204668 -0.235379 -0.235370 -0.776836 0.261913 0.261873 0.250243 0.250276 0.234252 0.234245 0.232734 0.232740 0.232558 0.232560 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S S C C C C C C C C C C C C C 0.372478 0.372367 0.152532 -0.191370 -0.191308 0.072121 0.071839 0.014572 0.014800 0.019104 0.019160 0.028099 0.028072 -0.002821 -0.002810 -0.776836 0.00000 2.25460425e+00 5.06358618e-04 4.64554181e-04 2.73204577e+02 3.83431241e-02 1.45287363e+02 7.28139475e-03 -1.85264433e+01 1.46667723e+02 0.0027 0.0029 0.0031 3.5636 9.5000 11.2189 33.1414 42.5013 56.2085 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 33.1412 42.4553 56.1017 66.4236 71.9247 77.5751 179.9431 203.6602 225.7103 250.8618 282.6558 284.9395 396.6481 399.4994 401.3101 404.0609 441.7901 446.1055 494.6513 502.0024 608.8170 608.8474 669.7549 672.7842 691.9002 692.9344 738.9233 752.9690 782.2142 844.1458 845.9134 921.3917 922.5810 974.4235 975.1717 984.9549 985.6514 996.4337 996.8861 999.5775 1013.3672 1016.1967 1068.8673 1071.1053 1076.5623 1077.4961 1172.6987 1173.0488 1185.8475 1186.4265 1306.9495 1307.2642 1377.0532 1377.1008 1428.3387 1428.4511 1458.3115 1458.8711 1585.9262 1586.0408 1587.6960 1588.0912 3129.9048 3129.9408 3139.7378 3139.8837 3152.1556 3152.2989 3160.9524 3161.0616 3171.1185 3171.1530 5.4430 13.2107 3.9306 5.1331 6.8902 5.4457 5.4374 6.5962 7.9088 6.3824 7.1426 9.6254 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