Gaussian 09 GINC-KIMIK2022 CBGUSER 000050945 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 246.17569999999984 0 1 AuxInfo=1/0/N:16,17,15,13,11,12,10,9,8,14,7,6,3,4,5,2,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:30SOO1O1OO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s2;s8;s9s10;s10s11;s5s6s9;s2;s15;s5;s11;s12;s13;s15;s15;s7;s7;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16101.inp" -scrdir="/scratch/" chk=000050945.chk nprocshared=4 mem=7GB #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 000050945 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 R29 R30 1 1 1 1 2 2 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 15 15 15 16 16 16 17 17 17 3 4 7 8 10 15 14 17 14 23 24 9 11 12 14 12 13 13 18 19 20 16 21 22 25 26 27 28 29 30 1.4546 1.4547 1.7078 1.7508 1.361 1.4268 1.3673 1.4316 1.2366 1.0273 1.0274 1.395 1.3949 1.395 1.4569 1.3949 1.3948 1.3948 1.0863 1.0869 1.0866 1.5138 1.0974 1.0956 1.0936 1.0951 1.0951 1.094 1.094 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 3 3 4 4 7 10 14 1 1 23 1 1 9 8 8 12 2 2 12 8 8 13 9 9 10 10 10 11 5 5 6 2 2 2 16 16 21 15 15 15 25 25 26 5 5 5 28 28 29 1 1 1 1 1 1 2 5 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 7 8 7 8 8 15 17 23 24 24 9 11 11 12 14 14 12 13 13 13 18 18 10 19 19 11 20 20 6 9 9 16 21 22 21 22 22 25 26 27 26 27 27 28 29 30 29 30 30 119.9849 108.9502 108.2122 108.8287 108.3403 100.8257 117.0697 116.7658 117.6923 117.6668 113.8859 121.3683 118.6366 119.995 119.9934 121.5643 118.4421 120.0257 119.9713 120.003 120.0101 121.4659 118.5224 120.0002 118.3563 121.62 119.9983 120.3145 119.6871 124.1861 111.4745 124.3393 109.0117 111.8548 109.1828 107.4188 109.75 109.5918 110.9905 110.6092 110.6334 108.7887 108.8337 106.8682 110.1715 110.1239 108.1522 110.703 108.8193 108.8098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3 3 4 4 8 8 3 3 4 4 7 7 15 15 10 10 10 17 17 14 14 14 1 1 11 11 1 1 9 9 8 8 14 14 8 8 12 12 2 2 13 13 2 2 12 12 8 8 18 18 2 2 2 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 10 10 15 15 15 14 14 17 17 17 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 23 24 23 24 23 24 9 11 9 11 9 11 12 13 16 21 22 6 9 28 29 30 12 14 12 14 13 18 13 18 10 19 10 19 5 6 5 6 9 19 9 19 11 20 11 20 10 20 10 20 25 26 27 25 26 27 25 26 27 -4.7581 137.5672 -137.2406 5.0847 108.951 -108.7237 -155.6073 24.2565 -24.0513 155.8126 90.126 -90.0101 -30.0513 149.998 -150.6045 -31.9623 89.5082 -0.0066 -179.9449 60.9518 -61.4411 179.7748 179.8645 0.0177 0.0025 -179.8443 -179.8632 0.6072 0.0026 -179.527 -0.0044 -178.2718 179.8472 1.5798 -90.211 89.8508 89.9399 -89.9983 -179.9495 -1.7401 0.0012 178.2106 179.9547 -0.1516 0.0039 179.8976 -0.0059 -179.9002 179.5375 -0.3569 -179.3876 -58.5342 59.686 59.2293 -179.9174 -61.6972 -59.8515 61.0018 179.222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 180 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 30 30 30 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= 8778 NPrTT= 44351 LenC2= 7804 LenP2D= 25127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.29D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00344 0.00533 0.00597 0.00694 0.01377 0.01788 0.01898 0.02090 0.02144 0.02153 0.02156 0.02162 0.02178 0.02340 0.02380 0.03438 0.04279 0.05570 0.05653 0.05763 0.05805 0.07250 0.10130 0.10431 0.10961 0.11415 0.11527 0.12053 0.12673 0.13652 0.14790 0.15670 0.15738 0.15787 0.15972 0.15995 0.16011 0.16049 0.16212 0.16446 0.16947 0.20495 0.22083 0.22514 0.22726 0.23527 0.23858 0.24706 0.24922 0.25337 0.25690 0.26133 0.27451 0.28933 0.31477 0.33894 0.34071 0.34245 0.34278 0.34360 0.34413 0.34425 0.34710 0.35173 0.35229 0.35263 0.36002 0.38753 0.40010 0.41778 0.42378 0.42772 0.43457 0.45673 0.46320 0.46717 0.47513 0.50657 0.53511 0.53951 0.70277 0.87552 0.88375 RFO step: Lambda=-2.09254466D-07. 1 2 3 0.00097661 0.00000107 0.00000000 0.00000093 0.00000031 0.00000031 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 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3.07383 3.08015 3.44109 3.59273 2.62833 2.80475 2.63934 2.81051 2.36357 1.94956 1.94997 2.66850 2.65951 2.68042 2.83064 2.67506 2.68322 2.65231 2.06930 2.06566 2.06641 2.88137 2.09521 2.09461 2.08801 2.08441 2.08457 2.08074 2.08287 2.07871 2.06751 1.81713 1.86659 1.99420 1.93258 1.75553 2.06453 2.03714 1.90933 1.90026 2.02393 2.16660 1.98428 2.12890 2.06363 2.19368 2.02563 2.17229 2.01590 2.09499 2.08367 2.07939 2.11987 2.10131 2.04902 2.13284 2.09350 2.07351 2.11608 2.15745 1.95371 2.17103 1.86249 1.90327 1.90292 1.94615 1.94711 1.90083 1.91787 1.93289 1.93351 1.89291 1.89325 1.89239 1.91811 1.86381 1.85545 1.93881 1.93921 1.94498 0.85054 3.07853 -1.43083 0.79716 2.78186 -1.27333 -2.95096 0.10339 -0.67524 2.37911 1.43963 -1.78921 0.01795 -3.11965 3.13462 -1.04419 1.02928 -0.28390 2.90393 0.43919 -1.66546 2.53934 3.02833 -0.08827 -0.01906 -3.13566 -3.06018 0.05787 -0.00371 3.11434 0.02725 -3.10774 -3.13694 0.01126 -0.59012 2.59814 2.57598 -0.51894 3.13262 -0.01591 -0.01314 3.12152 3.12767 0.00005 -0.01013 -3.13774 0.01842 -3.13750 -3.09907 0.02820 -3.13975 -1.04881 1.05168 1.06675 -3.12550 -1.02501 -1.06294 1.02800 3.12849 0.00001 0.00005 -0.00020 -0.00003 -0.00001 -0.00007 0.00001 -0.00006 -0.00001 -0.00004 -0.00007 0.00002 0.00000 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00005 0.00001 0.00006 0.00001 0.00005 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00010 0.00015 -0.00106 0.00005 0.00001 -0.00019 -0.00001 -0.00006 0.00001 -0.00004 -0.00005 0.00000 0.00000 0.00000 0.00003 0.00005 0.00002 0.00001 0.00002 0.00000 0.00000 0.00005 0.00004 0.00005 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00014 0.00011 -0.00020 -0.00036 0.00005 0.00028 0.00018 -0.00009 0.00048 0.00040 0.00001 -0.00015 0.00017 -0.00006 0.00006 -0.00007 0.00000 0.00002 -0.00001 -0.00001 0.00004 -0.00010 0.00005 -0.00003 0.00005 -0.00001 -0.00001 0.00003 -0.00002 -0.00003 -0.00012 0.00014 0.00008 0.00008 0.00009 0.00004 -0.00012 -0.00016 -0.00004 -0.00010 0.00009 -0.00002 0.00004 0.00003 0.00042 0.00026 -0.00024 -0.00005 -0.00012 -0.00023 -0.00023 0.00040 -0.00025 0.00038 -0.00032 0.00032 0.00095 0.00051 0.00101 0.00057 0.00077 0.00033 -0.00089 -0.00072 0.00071 0.00085 0.00076 -0.00025 -0.00010 0.00300 0.00267 0.00293 -0.00077 -0.00047 -0.00031 0.00000 0.00053 0.00033 0.00009 -0.00011 0.00021 0.00025 -0.00007 -0.00003 -0.00045 -0.00030 -0.00015 0.00000 0.00027 0.00023 0.00009 0.00006 -0.00047 -0.00022 -0.00031 -0.00006 0.00022 -0.00004 0.00043 0.00017 0.00100 0.00090 0.00092 0.00083 0.00072 0.00075 0.00109 0.00098 0.00101 -0.00002 -0.00011 -0.00051 0.00000 -0.00005 -0.00015 0.00001 -0.00024 0.00001 -0.00014 -0.00020 0.00007 0.00000 -0.00004 0.00010 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00007 0.00003 -0.00004 -0.00023 -0.00003 0.00017 0.00001 0.00014 -0.00009 0.00023 0.00034 0.00075 0.00070 0.00015 -0.00009 -0.00004 -0.00001 0.00005 -0.00003 -0.00006 0.00003 0.00003 0.00006 -0.00005 0.00000 0.00002 0.00002 -0.00003 -0.00004 0.00006 -0.00001 0.00007 0.00000 -0.00006 -0.00003 -0.00001 0.00006 0.00004 0.00000 -0.00007 -0.00006 -0.00005 0.00007 0.00000 0.00002 0.00002 -0.00020 -0.00013 0.00012 -0.00002 0.00019 0.00002 -0.00136 0.00030 -0.00123 0.00042 -0.00141 0.00025 -0.00032 -0.00020 -0.00038 -0.00027 -0.00011 0.00001 -0.00048 -0.00043 0.00027 0.00030 0.00025 -0.00047 -0.00067 -0.00084 -0.00063 -0.00065 0.00030 -0.00030 0.00017 -0.00043 -0.00022 0.00006 -0.00010 0.00018 -0.00015 -0.00040 0.00040 0.00014 0.00141 0.00120 0.00082 0.00061 0.00010 0.00037 0.00006 0.00032 -0.00002 -0.00028 0.00002 -0.00024 0.00000 0.00027 -0.00028 -0.00002 0.00048 0.00041 0.00045 0.00048 0.00041 0.00045 0.00054 0.00047 0.00051 0.00008 0.00004 -0.00157 0.00004 -0.00004 -0.00035 0.00000 -0.00030 0.00002 -0.00017 -0.00025 0.00007 0.00000 -0.00004 0.00012 0.00005 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00007 0.00004 0.00008 0.00000 0.00001 -0.00002 0.00000 0.00006 0.00000 0.00010 -0.00012 -0.00022 -0.00019 0.00005 0.00042 0.00009 0.00014 0.00082 0.00115 0.00070 0.00000 0.00008 -0.00011 0.00006 -0.00003 -0.00002 -0.00004 0.00003 0.00002 0.00010 -0.00015 0.00005 -0.00002 0.00006 -0.00005 -0.00005 0.00009 -0.00003 0.00004 -0.00012 0.00008 0.00005 0.00008 0.00015 0.00008 -0.00012 -0.00023 -0.00010 -0.00014 0.00015 -0.00002 0.00006 0.00005 0.00021 0.00013 -0.00012 -0.00007 0.00007 -0.00021 -0.00159 0.00070 -0.00149 0.00080 -0.00172 0.00057 0.00063 0.00030 0.00063 0.00031 0.00067 0.00034 -0.00137 -0.00115 0.00098 0.00115 0.00101 -0.00071 -0.00077 0.00216 0.00204 0.00228 -0.00047 -0.00077 -0.00013 -0.00043 0.00030 0.00038 -0.00001 0.00007 0.00006 -0.00016 0.00033 0.00011 0.00096 0.00090 0.00066 0.00061 0.00037 0.00060 0.00015 0.00038 -0.00049 -0.00050 -0.00029 -0.00030 0.00022 0.00023 0.00014 0.00015 0.00148 0.00131 0.00138 0.00131 0.00114 0.00120 0.00163 0.00145 0.00152 3.07391 3.08019 3.43952 3.59278 2.62829 2.80440 2.63934 2.81022 2.36359 1.94939 1.94972 2.66857 2.65951 2.68038 2.83076 2.67511 2.68322 2.65232 2.06933 2.06566 2.06641 2.88144 2.09525 2.09469 2.08801 2.08443 2.08455 2.08075 2.08293 2.07871 2.06761 1.81701 1.86637 1.99400 1.93264 1.75596 2.06462 2.03728 1.91015 1.90142 2.02463 2.16660 1.98436 2.12880 2.06368 2.19366 2.02560 2.17224 2.01593 2.09501 2.08377 2.07924 2.11993 2.10129 2.04909 2.13279 2.09345 2.07360 2.11605 2.15748 1.95359 2.17112 1.86254 1.90334 1.90307 1.94624 1.94699 1.90061 1.91777 1.93275 1.93366 1.89289 1.89331 1.89244 1.91832 1.86394 1.85533 1.93874 1.93928 1.94477 0.84895 3.07923 -1.43232 0.79796 2.78014 -1.27277 -2.95033 0.10369 -0.67461 2.37941 1.44029 -1.78887 0.01658 -3.12080 3.13560 -1.04303 1.03029 -0.28462 2.90316 0.44134 -1.66342 2.54162 3.02786 -0.08904 -0.01919 -3.13609 -3.05988 0.05825 -0.00372 3.11441 0.02731 -3.10789 -3.13662 0.01137 -0.58917 2.59904 2.57665 -0.51833 3.13299 -0.01531 -0.01299 3.12190 3.12717 -0.00045 -0.01042 -3.13804 0.01864 -3.13727 -3.09893 0.02835 -3.13827 -1.04751 1.05305 1.06806 -3.12437 -1.02381 -1.06131 1.02945 3.13001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000024 0.004246 0.000977 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.393557e-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 R28 R29 R30 1 1 1 1 2 2 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 15 15 15 16 16 16 17 17 17 3 4 7 8 10 15 14 17 14 23 24 9 11 12 14 12 13 13 18 19 20 16 21 22 25 26 27 28 29 30 1.6266 1.6299 1.8209 1.9012 1.3909 1.4842 1.3967 1.4873 1.2507 1.0317 1.0319 1.4121 1.4074 1.4184 1.4979 1.4156 1.4199 1.4035 1.095 1.0931 1.0935 1.5248 1.1087 1.1084 1.1049 1.103 1.1031 1.1011 1.1022 1.1 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 3 3 4 4 7 10 14 1 1 23 1 1 9 8 8 12 2 2 12 8 8 13 9 9 10 10 10 11 5 5 6 2 2 2 16 16 21 15 15 15 25 25 26 5 5 5 28 28 29 1 1 1 1 1 1 2 5 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 7 8 7 8 8 15 17 23 24 24 9 11 11 12 14 14 12 13 13 13 18 18 10 19 19 11 20 20 6 9 9 16 21 22 21 22 22 25 26 27 26 27 27 28 29 30 29 30 30 118.4594 104.1138 106.9477 114.2591 110.7288 100.5847 118.2888 116.7197 109.3967 108.8771 115.9625 124.1371 113.6907 121.9773 118.237 125.6889 116.0599 124.4629 115.5026 120.0341 119.3856 119.1403 121.4599 120.3959 117.4004 122.2025 119.9488 118.8035 121.2427 123.6125 111.9392 124.3909 106.7125 109.0493 109.0295 111.5064 111.5614 108.9098 109.8858 110.7465 110.7821 108.4555 108.4754 108.4258 109.8994 106.7887 106.3094 111.0857 111.1084 111.4391 -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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3 3 4 4 8 8 3 3 4 4 7 7 15 15 10 10 10 17 17 14 14 14 1 1 11 11 1 1 9 9 8 8 14 14 8 8 12 12 2 2 13 13 2 2 12 12 8 8 18 18 2 2 2 21 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 10 10 15 15 15 14 14 17 17 17 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 23 24 23 24 23 24 9 11 9 11 9 11 12 13 16 21 22 6 9 28 29 30 12 14 12 14 13 18 13 18 10 19 10 19 5 6 5 6 9 19 9 19 11 20 11 20 10 20 10 20 25 26 27 25 26 27 25 26 48.7326 176.387 -81.9806 45.6739 159.3889 -72.9567 -169.0776 5.9237 -38.6885 136.3128 82.4844 -102.5142 1.0285 -178.7429 179.6002 -59.8275 58.9733 -16.2664 166.3832 25.1635 -95.4241 145.4933 173.5106 -5.0572 -1.092 -179.6598 -175.3356 3.3157 -0.2128 178.4385 1.5612 -178.0602 -179.7336 0.645 -33.8115 148.8626 147.593 -29.7329 179.4857 -0.9116 -0.7527 178.8501 179.202 0.0029 -0.5803 -179.7794 1.0556 -179.7653 -177.5634 1.6157 -179.8942 -60.0925 60.2567 61.1202 -179.0781 -58.7289 -60.9018 58.8999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 246.17569999999984 AuxInfo=1/0/N:16,17,15,13,11,12,10,9,8,14,7,6,3,4,5,2,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:30SOO1O1OO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s2;s8;s9s10;s10s11;s5s6s9;s2;s15;s5;s11;s12;s13;s15;s15;s7;s7;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.901283 0.000000 1.454598 6.484061 0.000000 1.454730 6.525693 2.519360 0.000000 3.573311 5.426019 5.017175 3.219710 0.000000 3.596958 5.543422 4.803063 2.726541 2.301910 0.000000 1.707781 6.446585 2.577944 2.576113 3.529887 4.501529 0.000000 1.750770 4.150874 2.602481 2.604659 3.204070 3.281821 2.665494 0.000000 2.748427 3.658907 3.862583 2.988952 2.334580 2.384165 3.473923 1.394997 0.000000 4.540305 1.361028 5.165581 5.200836 4.399181 4.515156 5.144146 2.789846 2.416170 0.000000 2.711407 3.658181 2.929632 3.842786 4.429900 4.545690 3.438165 1.394895 2.416056 2.415863 0.000000 4.040897 2.387103 4.987492 4.366552 3.161337 3.239299 4.663383 2.416140 1.395014 1.394935 2.789706 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0 0 0 0 0 0 0 0 0 0 0 0 0 246.17569999999984 AuxInfo=1/0/N:16,17,15,13,11,12,10,9,8,14,7,6,3,4,5,2,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:30SOO1O1OO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s2;s8;s9s10;s10s11;s5s6s9;s2;s15;s5;s11;s12;s13;s15;s15;s7;s7;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.077733 0.000000 1.626603 6.601914 0.000000 1.629947 6.858104 2.798110 0.000000 2.995911 6.047524 4.610951 2.876865 0.000000 4.509387 5.244329 6.018037 4.105213 2.334342 0.000000 1.820946 6.772204 2.721437 2.900257 2.913926 5.029247 0.000000 1.901192 4.190992 2.839592 2.909449 2.934353 3.684696 2.863952 0.000000 2.936282 3.761107 4.170528 3.406601 2.399533 2.434043 3.632119 1.412111 0.000000 4.695086 1.390850 5.310050 5.499981 4.799787 4.297954 5.429644 2.803057 2.459196 0.000000 2.783041 3.674655 2.956557 4.011165 4.309905 4.866787 3.702835 1.407351 2.465687 2.444558 0.000000 4.227121 2.483260 5.239917 4.747542 3.615822 2.898221 4.893459 2.429250 1.418419 1.415579 2.829148 0.000000 4.117050 2.377215 4.335763 5.196404 5.076182 5.112461 4.929954 2.426737 2.843993 1.419901 1.403543 2.456020 0.000000 3.374032 4.957451 4.901095 3.261963 1.396678 1.250748 3.817582 2.589548 1.497911 3.792995 3.872802 2.474353 4.339241 0.000000 7.005955 1.484208 7.754431 7.572578 6.380691 5.126633 7.633898 5.121815 4.316908 2.468594 4.911572 2.898737 3.744290 5.170876 0.000000 8.393162 2.414400 9.002499 9.020323 7.895948 6.616302 9.021258 6.498189 5.804299 3.724978 6.087697 4.392234 4.779430 6.695613 1.524756 0.000000 4.018950 7.373864 5.614872 3.379495 1.487259 2.792553 3.844569 4.330060 3.764831 6.175033 5.729730 4.900826 6.520097 2.455728 7.548275 9.066152 0.000000 2.816959 4.560176 2.371506 4.190059 4.981906 5.804234 3.733948 2.163465 3.444926 3.447561 1.095026 3.923416 2.184777 4.750329 5.887294 6.963054 6.344513 0.000000 5.083927 2.794017 6.227248 5.382314 3.873461 2.562662 5.657227 3.407144 2.152637 2.201807 3.921595 1.093098 3.460871 2.606687 2.609602 4.125547 4.955653 5.015335 0.000000 4.960642 2.562872 4.883736 6.114059 6.148866 6.177382 5.748032 3.428278 3.937271 2.169798 2.181223 3.437888 1.093498 5.431693 4.044765 4.767985 7.600254 2.542334 4.358301 0.000000 6.986802 2.122819 7.881180 7.571586 5.985679 4.814020 7.372208 5.135178 4.190950 2.753952 5.109186 2.839076 4.081635 4.868569 1.108739 2.189456 7.110112 6.129291 2.360931 4.518595 0.000000 6.927506 2.122326 7.759560 7.264011 6.197574 4.632265 7.730098 5.119798 4.191850 2.747514 5.085811 2.840335 4.064898 4.876471 1.108419 2.189901 7.246383 6.091606 2.364647 4.498520 1.804009 0.000000 2.372332 7.720598 2.822258 3.283144 3.755309 5.939353 1.031662 3.762712 4.626970 6.380117 4.470256 5.901205 5.762809 4.759547 8.633612 10.003195 4.441779 4.289965 6.679892 6.500903 8.389582 8.732030 0.000000 2.365687 6.829350 3.609162 3.018550 2.160517 4.430783 1.031879 3.105868 3.465261 5.507287 4.179470 4.742535 5.269002 3.289852 7.510189 8.947043 2.977431 4.438933 5.340229 6.184718 7.134201 7.563166 1.749624 0.000000 9.170371 3.386909 9.894077 9.684190 8.376225 6.891581 9.762686 7.287808 6.440648 4.595808 7.017429 5.026134 5.762729 7.144853 2.166070 1.104926 9.435865 7.942096 4.538632 5.834160 2.535924 2.535165 10.767224 9.594924 0.000000 8.606175 2.666245 9.076333 9.205977 8.405218 7.099634 9.413766 6.746474 6.183506 3.989658 6.205542 4.812725 4.866729 7.165264 2.175561 1.103023 9.593034 6.997608 4.671434 4.707688 3.106017 2.534498 10.367319 9.427801 1.791413 0.000000 8.654433 2.668181 9.180911 9.449147 8.251510 7.218175 9.125300 6.758933 6.183326 3.995196 6.225924 4.812396 4.882206 7.159894 2.176074 1.103106 9.491125 7.031740 4.669444 4.728787 2.533346 3.106620 10.083730 9.090555 1.791705 1.789601 0.000000 4.862631 7.385512 6.478951 4.134148 2.130516 2.358694 4.843442 4.874288 4.026846 6.306950 6.257079 4.936417 6.867281 2.547621 7.347541 8.842018 1.101083 6.990511 4.753507 7.960271 6.879341 6.948609 5.506412 3.975779 9.092114 9.396545 9.345373 0.000000 3.795799 7.859927 5.299221 2.783562 2.091360 3.326337 3.890657 4.483775 4.147782 6.601405 5.875559 5.393162 6.802197 2.973411 8.134562 9.658575 1.102208 6.368072 5.554779 7.864173 7.817854 7.759323 4.327576 3.204683 10.075386 10.086100 10.130730 1.816722 0.000000 4.499244 8.007917 6.031145 4.071782 2.083460 3.692669 3.864248 4.932329 4.468420 6.816893 6.286781 5.589695 7.111008 3.273857 8.194873 9.694343 1.100005 6.839269 5.656610 8.167067 7.652073 7.999636 4.337082 2.886682 10.059996 10.293603 10.027832 1.815153 1.819668 0.000000 0.6823890 0.2524447 0.1968548 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= 197 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 44351 LenC2= 7714 LenP2D= 24609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.14D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1215.82378100673 -1215.60111474983 0.222666256897 -1216.14245350796 -0.541338758134 -1216.16739452006 -0.024941012096 -1216.39676507928 -0.229370559223 -1216.43832239948 -0.041557320194 -1216.44966197366 -0.011339574183 -1216.45095850179 -0.001296528131 -1216.45102653007 -0.000068028277 -1216.45103285978 -0.000006329717 -1216.45103395328 -0.000001093491 -1216.45106618890 -0.000032235620 -1216.45106631344 -0.000000124546 -1216.45106641496 -0.000000101521 -1216.45106661844 -0.000000203478 -1216.45106663736 -0.000000018919 -1216.45106663816 -0.000000000797 -1216.45106663821 -0.000000000056 -1216.45106663830 -0.000000000089 -1216.45106663829 0.000000000015 -1216.45106664 20 1.213847883164e+03 -5.717225143380e+03 1.858707347839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56853496e+00 -1.02955909e+00 2.18771019e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.070689814 -0.021087323 0.082199432 0.014001686 0.029352648 0.000952835 -0.035450587 0.164936746 -0.034461400 -0.081693426 -0.127336378 -0.076101531 0.011348492 0.010947236 0.022932338 0.000009781 -0.016098806 -0.016772084 -0.019284630 -0.003362928 0.049207119 0.041200141 0.000525165 -0.004580144 0.008624892 0.009248114 0.006533194 -0.006225395 -0.006571325 -0.002719670 0.004335257 0.007831757 0.000787952 -0.009195466 -0.009750530 -0.002202247 0.001584059 0.014915897 0.000036004 -0.012074936 -0.008686773 -0.014524297 0.017532682 -0.022133427 0.005910434 0.005472704 0.008398604 -0.002827307 -0.013117791 -0.018349530 0.001599680 -0.005376809 0.003947514 -0.000645498 0.002433181 -0.003160116 -0.000335582 0.004937650 0.002276813 0.000242578 -0.008855966 -0.002248234 0.002047322 -0.001535130 -0.007629647 -0.005282974 0.003050408 0.000142246 -0.004583150 0.004423073 0.000137764 -0.004378350 0.002246192 -0.006273531 0.001498234 0.004438799 0.001019733 -0.004418029 -0.000501670 0.002534479 0.005632798 -0.000642553 -0.004742057 -0.006059713 -0.005139351 -0.000688091 -0.005997391 0.002764901 0.001903979 0.006309447 0.164936746 0.029948956 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1216.53920231712 -1216.53937188024 -0.000169563119 -1216.53936443353 0.000007446703 -1216.53937222912 -0.000007795586 -1216.53952724274 -0.000155013617 -1216.53952690956 0.000000333175 -1216.53952739166 -0.000000482095 -1216.53952753222 -0.000000140561 -1216.53952762603 -0.000000093813 -1216.53952762729 -0.000000001257 -1216.53952762767 -0.000000000377 -1216.53952762770 -0.000000000033 -1216.53952762768 0.000000000023 -1216.53952763 13 1.211772126958e+03 -5.619624564012e+03 1.811468315162e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.310078 -18.829873 -18.814983 -18.781446 -18.763560 -18.762535 -14.027844 -10.054632 -9.996998 -9.974824 -9.969553 -9.966275 -9.961101 -9.941435 -9.940811 -9.936909 -9.907113 -7.900160 -5.919558 -5.918871 -5.917485 -1.028533 -0.992792 -0.978857 -0.952596 -0.877768 -0.822444 -0.817422 -0.741592 -0.726386 -0.701735 -0.676760 -0.635983 -0.610078 -0.585410 -0.559218 -0.534602 -0.513386 -0.489348 -0.473675 -0.464296 -0.459743 -0.448592 -0.445841 -0.437975 -0.422219 -0.417371 -0.396079 -0.394042 -0.388637 -0.383846 -0.373351 -0.367657 -0.358978 -0.347962 -0.339844 -0.326615 -0.306804 -0.304618 -0.279655 -0.268397 -0.264800 -0.252068 -0.249959 -0.244870 -0.239309 -0.227695 -0.222687 -0.108012 -0.084672 -0.069323 -0.032190 -0.017810 -0.008293 0.019047 0.024243 0.036852 0.070227 0.072061 0.080743 0.082432 0.092837 0.107989 0.129471 0.133421 0.138547 0.146137 0.147854 0.154165 0.160671 0.166819 0.170466 0.173464 0.182717 0.197326 0.204659 0.220524 0.224523 0.239863 0.251947 0.256911 0.259748 0.262370 0.272293 0.276712 0.278380 0.290822 0.298402 0.304324 0.329774 0.335782 0.343354 0.353022 0.363120 0.374318 0.383062 0.386473 0.390461 0.398943 0.409013 0.419454 0.437529 0.441081 0.452613 0.458288 0.460877 0.480339 0.491493 0.501508 0.529682 0.537352 0.568000 0.583609 0.601957 0.615262 0.621049 0.641648 0.659745 0.671790 0.692162 0.697393 0.719407 0.746482 0.771867 0.789568 0.800921 0.809920 0.815335 0.820509 0.835126 0.841248 0.859259 0.877400 0.899638 0.910616 0.915670 0.929657 0.952095 0.969761 0.994335 1.014645 1.027550 1.039140 1.058400 1.065196 1.067288 1.084985 1.086977 1.108807 1.128873 1.145087 1.165407 1.176762 1.211241 1.226245 1.270921 1.298969 1.402761 1.431867 1.556078 1.605706 1.708471 1.784644 5.057340 5.068524 5.123116 7.378813 22.241209 22.480328 22.486422 22.502482 22.540785 22.569807 22.612276 22.655732 22.684320 22.763205 31.390623 41.417590 41.455667 41.469846 41.532923 41.547083 191.618346 121.098503 29.116228 29.115856 29.116990 29.119002 29.118699 22.047048 15.955825 15.956414 15.959496 15.952554 15.953275 15.958036 15.954074 15.953107 15.954235 15.956256 18.408729 17.472310 17.475842 17.477964 2.491473 2.529814 2.559431 2.817843 2.853334 1.883673 1.796113 1.658248 1.692868 1.692869 1.730953 2.379582 1.534368 1.841447 1.519417 1.815528 1.597085 1.609918 1.666485 1.434923 1.516275 1.069756 2.061210 1.619031 1.818314 1.540216 2.136179 1.806621 1.619378 1.324176 1.532470 1.442872 1.217127 1.508245 1.183377 2.122475 1.433121 2.126837 2.141297 1.843611 1.737103 2.132811 2.241300 2.084666 2.224154 2.228547 1.949080 1.864032 3.327771 1.765702 2.290594 2.581828 2.848846 2.768971 2.127228 2.135288 1.407616 1.329007 1.580221 1.668637 1.323251 1.475517 1.526593 1.360777 1.541780 1.557943 1.417757 1.064736 1.314007 1.821105 1.076458 1.426643 1.536872 1.476990 1.463406 1.574246 2.340256 1.190808 1.282444 1.408563 1.792872 1.442533 1.246240 1.314267 1.554263 1.775666 1.503081 1.898978 1.771791 2.008265 1.559378 1.963757 2.521085 1.702646 1.636979 2.352316 1.682307 2.479120 2.174424 2.023950 2.280562 2.011393 2.408009 2.036476 2.202828 2.390331 1.811069 2.009031 2.298649 2.426579 3.305335 2.316591 2.975854 2.321827 2.265652 2.347482 2.261337 2.512432 2.464594 2.577724 2.504968 2.593877 2.683559 2.739599 2.688500 2.648141 2.611332 2.581732 2.806366 2.781389 2.872767 2.843385 2.840666 2.913538 2.749997 2.892795 2.916722 2.878694 2.948157 2.907972 2.933363 2.690336 2.512514 2.674212 2.621164 2.954597 2.876099 3.006223 3.186630 3.086599 2.968919 3.282399 2.999314 2.907041 2.666251 2.901300 4.690594 3.117475 4.731526 5.025560 5.404727 5.394186 13.814435 13.884176 13.871615 29.743214 57.409054 57.405592 57.405797 57.391749 57.400197 57.402758 57.383370 57.400636 57.398275 57.386474 80.077074 105.856771 105.852926 105.851103 105.840680 105.840858 495.397541 1.211772126958D+03 PT5182.300S 2017-05-16T09:42:31.000+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 27 28 29 30 S O O O O O N C C C C C C C C C C H H H H H H H H H H H H H 1.112360 -0.234919 -0.553413 -0.542617 -0.225622 -0.185023 -0.816106 -0.333325 0.501417 0.384778 -0.188278 -0.523432 -0.374421 0.073907 -0.266293 -0.687027 -0.520717 0.283237 0.273875 0.267733 0.217522 0.219096 0.351353 0.354621 0.214657 0.235062 0.230151 0.241729 0.256509 0.233186 0.00000 -18.76253 -14.02784 -10.05463 -9.99700 -9.97482 -9.96955 -9.96627 -9.96110 -9.94144 -9.94081 -9.93691 -9.90711 -7.90016 -5.91956 -5.91887 -5.91749 -1.02853 -0.99279 -0.97886 -0.95260 -0.87777 -0.82244 -0.81742 -0.74159 -0.72639 -0.70174 -0.67676 -0.63598 -0.61008 -0.58541 -0.55922 -0.53460 -0.51339 -0.48935 -0.47367 -0.46430 -0.45974 -0.44859 -0.44584 -0.43797 -0.42222 -0.41737 -0.39608 -0.39404 -0.38864 -0.38385 -0.37335 -0.36766 -0.35898 -0.34796 -0.33984 -0.32662 -0.30680 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74104 1.22737 0.97789 1.00498 1.14449 0.59082 1.79791 1.79726 1.79510 0.20954 0.20790 0.20973 0.70561 0.71428 0.67260 0.52697 0.28982 0.43710 1.13234 0.85933 0.94637 0.90839 1.00744 1.12260 1.29711 0.21124 0.30454 0.46579 1.13286 0.85889 0.97943 1.01615 1.22307 0.80592 1.23669 0.50513 0.28026 0.50225 1.13286 0.85892 0.97788 1.01735 1.17098 1.06526 1.02445 0.47428 0.41754 0.38799 1.13237 0.85936 0.94448 0.90040 1.03990 1.17521 1.20846 0.22734 0.39189 0.43588 1.13254 0.85914 0.97697 0.86340 1.20568 1.11657 1.05064 0.41493 0.26791 0.34772 1.15961 0.83079 0.85458 0.86348 1.07263 1.03728 0.88150 0.41029 0.29020 0.32157 1.17440 0.81374 0.73938 0.65966 0.78192 0.93667 0.85342 -0.02893 0.05887 0.23434 1.17432 0.81382 0.75213 0.47065 0.91682 0.89348 0.80232 -0.23110 -0.17520 0.20620 1.17446 0.81400 0.77934 0.28833 0.77660 0.96243 0.79462 -0.02918 -0.12549 0.19430 1.17438 0.81403 0.75699 0.54365 0.92144 0.95478 0.74041 -0.05057 0.13804 0.21549 1.17430 0.81398 0.74614 0.57868 0.90475 0.94395 0.78996 0.07552 0.19313 0.26030 1.17436 0.81407 0.75300 0.56233 0.92377 0.92780 0.76916 0.07406 0.13093 0.23341 1.17459 0.81378 0.80128 0.25511 0.79525 0.90131 0.75260 0.08400 0.10479 0.13371 1.17443 0.81420 0.74895 0.61507 0.86398 0.74634 0.96767 0.05757 0.08130 0.17987 1.17421 0.81433 0.72501 0.69308 0.85552 0.92689 0.93980 0.11522 0.20432 0.23272 1.17436 0.81429 0.74980 0.69426 0.83964 0.81368 0.97702 0.13454 0.12514 0.19279 0.50295 0.19401 0.50976 0.19931 0.50909 0.22178 0.51441 0.26967 0.51405 0.26444 0.48622 0.17711 0.48102 0.16850 0.50680 0.27936 0.50799 0.25638 0.50808 0.25781 0.50585 0.22799 0.50668 0.21874 0.51297 0.26155 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 27 28 29 30 S O O O O O N C C C C C C C C C C H H H H H H H H H H H H H 0.949608 -0.255138 -0.540662 -0.527504 -0.315289 -0.235503 -0.721938 -0.223485 0.376559 0.370597 -0.208660 -0.480715 -0.362886 0.183572 -0.249390 -0.681102 -0.515530 0.303044 0.290930 0.269125 0.215921 0.221506 0.336672 0.350477 0.213836 0.235637 0.234106 0.266156 0.274579 0.225479 0.00000 1.31113890e+00 -1.23184089e+00 1.35236272e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3326 -3.1310 3.4374 5.7206 -88.3335 -110.9570 -111.7451 9.1540 -12.6745 -3.4242 15.3450 -7.2785 -8.0665 9.1540 -12.6745 -3.4242 70.9640 -10.5305 -53.9257 15.7832 -69.1247 34.4767 7.4719 -5.4050 -1.3956 -0.5980 -4410.6144 -1734.4753 -355.7358 -14.4473 -152.9431 198.6436 -20.3516 37.5471 -10.2116 -1069.7640 -854.6078 -350.1775 12.3427 -7.1656 14.4960 0 -1216.5395276 6.245E-9 4.24E-5 11.408636,-5.4113594,-5.9972766,6.8057783,-9.4232144,-2.5457773 C01 [X(C10H13N1O5S1)] 1.3111389 -1.2318409 1.3523627 @ 0.000005457 -0.000016647 0.000224852 0.000022985 -0.000071308 -0.000028007 0.000005737 0.000014581 0.000009160 -0.000014904 -0.000042878 -0.000028913 -0.000043113 -0.000066125 -0.000002590 0.000006882 0.000005801 0.000017242 -0.000044088 -0.000045768 -0.000222127 -0.000062013 0.000041459 0.000011234 0.000044233 0.000030265 -0.000015725 0.000010289 0.000018660 0.000016142 0.000026173 -0.000024122 -0.000009936 -0.000031928 -0.000021939 -0.000024741 0.000019589 0.000001732 0.000001341 -0.000001346 -0.000031154 -0.000009900 -0.000032695 0.000076616 0.000009094 0.000020849 0.000009525 0.000013205 0.000056024 0.000031675 0.000037916 -0.000009505 0.000001192 0.000000377 0.000004007 0.000003752 0.000008808 -0.000002277 -0.000001286 0.000003838 -0.000012391 -0.000005138 -0.000001561 -0.000002486 -0.000024770 -0.000004545 0.000053177 0.000019016 0.000012439 0.000027018 0.000078398 0.000022305 -0.000007467 -0.000003238 -0.000009622 -0.000003791 -0.000001790 -0.000004417 0.000003923 -0.000012470 -0.000008858 -0.000010449 0.000005645 -0.000008063 -0.000021944 0.000007917 -0.000003635 -0.000005944 0.000022401 -0.000005313 246.17569999999984 AuxInfo=1/0/N:16,17,15,13,11,12,10,9,8,14,7,6,3,4,5,2,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:30SOO1O1OO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s2;s8;s9s10;s10s11;s5s6s9;s2;s15;s5;s11;s12;s13;s15;s15;s7;s7;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000050945 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H13NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.17569999999984 0 1 AuxInfo=1/0/N:16,17,15,13,11,12,10,9,8,14,7,6,3,4,5,2,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:30SOO1O1OO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s2;s8;s9s10;s10s11;s5s6s9;s2;s15;s5;s11;s12;s13;s15;s15;s7;s7;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17173.inp" -scrdir="/scratch/" chk=000050945-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 000050945 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000223 0.000045 0.022373 0.004500 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.215506e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1379.8445226353 204 472 204 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 30 30 30 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 0 0 0 0 246.17569999999984 AuxInfo=1/0/N:16,17,15,13,11,12,10,9,8,14,7,6,3,4,5,2,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:30SOO1O1OO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s2;s8;s9s10;s10s11;s5s6s9;s2;s15;s5;s11;s12;s13;s15;s15;s7;s7;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.077734 0.000000 1.626603 6.601914 0.000000 1.629947 6.858105 2.798110 0.000000 2.995912 6.047525 4.610951 2.876865 0.000000 4.509387 5.244329 6.018037 4.105213 2.334342 0.000000 1.820946 6.772205 2.721437 2.900257 2.913925 5.029247 0.000000 1.901192 4.190993 2.839591 2.909449 2.934353 3.684696 2.863952 0.000000 2.936283 3.761107 4.170529 3.406601 2.399533 2.434043 3.632120 1.412111 0.000000 4.695086 1.390851 5.310050 5.499981 4.799787 4.297953 5.429645 2.803057 2.459195 0.000000 2.783041 3.674655 2.956557 4.011166 4.309906 4.866787 3.702835 1.407351 2.465687 2.444558 0.000000 4.227122 2.483260 5.239917 4.747542 3.615823 2.898221 4.893460 2.429250 1.418419 1.415579 2.829149 0.000000 4.117050 2.377215 4.335763 5.196404 5.076182 5.112461 4.929955 2.426738 2.843994 1.419901 1.403544 2.456020 0.000000 3.374032 4.957452 4.901096 3.261964 1.396679 1.250748 3.817582 2.589549 1.497912 3.792994 3.872803 2.474354 4.339242 0.000000 7.005956 1.484208 7.754431 7.572579 6.380692 5.126633 7.633898 5.121816 4.316909 2.468595 4.911572 2.898737 3.744291 5.170876 0.000000 8.393162 2.414399 9.002499 9.020324 7.895948 6.616301 9.021258 6.498190 5.804299 3.724978 6.087697 4.392233 4.779430 6.695612 1.524755 0.000000 4.018950 7.373864 5.614873 3.379495 1.487259 2.792553 3.844569 4.330060 3.764831 6.175033 5.729730 4.900827 6.520097 2.455728 7.548275 9.066152 0.000000 2.816960 4.560176 2.371506 4.190059 4.981906 5.804233 3.733948 2.163465 3.444926 3.447561 1.095025 3.923416 2.184777 4.750329 5.887295 6.963053 6.344513 0.000000 5.083927 2.794017 6.227248 5.382313 3.873462 2.562661 5.657227 3.407144 2.152637 2.201806 3.921595 1.093097 3.460870 2.606687 2.609602 4.125547 4.955653 5.015334 0.000000 4.960642 2.562872 4.883735 6.114059 6.148867 6.177382 5.748032 3.428278 3.937271 2.169799 2.181223 3.437889 1.093498 5.431693 4.044766 4.767985 7.600254 2.542333 4.358301 0.000000 6.986802 2.122820 7.881180 7.571587 5.985679 4.814020 7.372208 5.135178 4.190950 2.753953 5.109186 2.839076 4.081635 4.868569 1.108739 2.189456 7.110112 6.129291 2.360932 4.518596 0.000000 6.927506 2.122326 7.759559 7.264012 6.197574 4.632265 7.730098 5.119798 4.191849 2.747513 5.085811 2.840334 4.064898 4.876471 1.108419 2.189901 7.246383 6.091605 2.364647 4.498520 1.804009 0.000000 2.372333 7.720599 2.822259 3.283144 3.755309 5.939353 1.031662 3.762712 4.626971 6.380117 4.470257 5.901206 5.762809 4.759548 8.633613 10.003196 4.441780 4.289966 6.679892 6.500903 8.389583 8.732030 0.000000 2.365688 6.829351 3.609163 3.018551 2.160516 4.430783 1.031879 3.105868 3.465262 5.507288 4.179471 4.742535 5.269003 3.289852 7.510189 8.947043 2.977431 4.438934 5.340229 6.184719 7.134201 7.563166 1.749624 0.000000 9.170372 3.386909 9.894077 9.684191 8.376226 6.891580 9.762686 7.287808 6.440648 4.595808 7.017429 5.026134 5.762729 7.144853 2.166070 1.104926 9.435865 7.942096 4.538633 5.834161 2.535924 2.535165 10.767224 9.594924 0.000000 8.606175 2.666244 9.076333 9.205978 8.405218 7.099634 9.413767 6.746475 6.183506 3.989658 6.205543 4.812725 4.866729 7.165265 2.175562 1.103023 9.593034 6.997608 4.671435 4.707688 3.106018 2.534498 10.367319 9.427802 1.791414 0.000000 8.654433 2.668180 9.180910 9.449148 8.251510 7.218174 9.125300 6.758934 6.183325 3.995196 6.225924 4.812395 4.882205 7.159893 2.176074 1.103106 9.491125 7.031739 4.669444 4.728787 2.533345 3.106619 10.083730 9.090555 1.791705 1.789602 0.000000 4.862631 7.385512 6.478951 4.134148 2.130516 2.358694 4.843442 4.874288 4.026846 6.306950 6.257079 4.936417 6.867282 2.547621 7.347541 8.842017 1.101082 6.990511 4.753507 7.960271 6.879340 6.948609 5.506412 3.975778 9.092114 9.396545 9.345372 0.000000 3.795799 7.859927 5.299221 2.783561 2.091359 3.326337 3.890656 4.483774 4.147782 6.601404 5.875558 5.393162 6.802197 2.973411 8.134562 9.658575 1.102207 6.368072 5.554778 7.864173 7.817854 7.759322 4.327576 3.204682 10.075386 10.086100 10.130729 1.816722 0.000000 4.499245 8.007918 6.031146 4.071782 2.083461 3.692670 3.864248 4.932329 4.468420 6.816894 6.286781 5.589696 7.111009 3.273858 8.194874 9.694343 1.100006 6.839269 5.656611 8.167068 7.652073 7.999637 4.337082 2.886682 10.059997 10.293604 10.027832 1.815153 1.819668 0.000000 C10H13NO5S 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 0 0 0 0 246.17569999999984 AuxInfo=1/0/N:16,17,15,13,11,12,10,9,8,14,7,6,3,4,5,2,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:30SOO1O1OO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s2;s8;s9s10;s10s11;s5s6s9;s2;s15;s5;s11;s12;s13;s15;s15;s7;s7;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6823890 0.2524447 0.1968548 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= 8778 NPrTT= 44351 LenC2= 7714 LenP2D= 24609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.14D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1215.87802983876 -1215.19560476648 0.682425072276 -1215.94339255182 -0.747787785336 -1216.33378395393 -0.390391402109 -1216.51250002601 -0.178716072085 -1216.51967144390 -0.007171417881 -1216.53608568032 -0.016414236429 -1216.53903953160 -0.002953851272 -1216.53933204093 -0.000292509339 -1216.53938281523 -0.000050774293 -1216.53938852654 -0.000005711311 -1216.53951336266 -0.000124836119 -1216.53951154964 0.000001813015 -1216.53951384444 -0.000002294800 -1216.53951384289 0.000000001556 -1216.53951394814 -0.000000105258 -1216.53951395511 -0.000000006968 -1216.53951395620 -0.000000001088 -1216.53951395643 -0.000000000233 -1216.53951395645 -0.000000000015 -1216.53951396 20 1.211772207912e+03 -5.619624572804e+03 1.811468328300e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940972. 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.94D-15 1.08D-09 XBig12= 4.11D+02 9.53D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.94D-15 1.08D-09 XBig12= 2.33D+02 2.87D+00. 90 vectors produced by pass 2 Test12= 9.94D-15 1.08D-09 XBig12= 7.99D-01 1.06D-01. 90 vectors produced by pass 3 Test12= 9.94D-15 1.08D-09 XBig12= 3.95D-04 1.53D-03. 74 vectors produced by pass 4 Test12= 9.94D-15 1.08D-09 XBig12= 8.37D-08 2.77D-05. 10 vectors produced by pass 5 Test12= 9.94D-15 1.08D-09 XBig12= 7.89D-12 2.60D-07. 3 vectors produced by pass 6 Test12= 9.94D-15 1.08D-09 XBig12= 3.12D-15 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 447 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.251 0.429 167.643 4.627 -4.663 99.476 375.780 -1.871 378.752 0.846 -33.784 208.632 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1745S 2017-05-16T09:50:01.000+02:00 -88.31008 -18.82987 -18.81498 -18.78145 -18.76356 -18.76253 -14.02784 -10.05463 -9.99700 -9.97482 -9.96955 -9.96627 -9.96110 -9.94144 -9.94081 -9.93691 -9.90711 -7.90016 -5.91956 -5.91887 -5.91748 -1.02853 -0.99279 -0.97886 -0.95260 -0.87777 -0.82244 -0.81742 -0.74159 -0.72639 -0.70174 -0.67676 -0.63598 -0.61008 -0.58541 -0.55922 -0.53460 -0.51338 -0.48935 -0.47367 -0.46430 -0.45974 -0.44859 -0.44584 -0.43797 -0.42222 -0.41737 -0.39608 -0.39404 -0.38864 -0.38385 -0.37335 -0.36766 -0.35898 -0.34796 -0.33984 -0.32661 -0.30680 -0.30462 -0.27965 -0.26840 -0.26480 -0.25207 -0.24996 -0.24487 -0.23931 -0.22769 -0.22269 -0.10801 -0.08467 -0.06932 -0.03219 -0.01781 -0.00829 0.01905 0.02425 0.03685 0.07023 0.07206 0.08074 0.08243 0.09284 0.10799 0.12947 0.13342 0.13855 0.14614 0.14785 0.15417 0.16067 0.16682 0.17047 0.17347 0.18272 0.19732 0.20466 0.22053 0.22453 0.23987 0.25195 0.25691 0.25976 0.26237 0.27229 0.27672 0.27838 0.29082 0.29840 0.30433 0.32978 0.33579 0.34336 0.35303 0.36312 0.37432 0.38307 0.38647 0.39046 0.39894 0.40902 0.41945 0.43754 0.44109 0.45263 0.45830 0.46087 0.48034 0.49150 0.50152 0.52969 0.53735 0.56800 0.58361 0.60196 0.61527 0.62105 0.64165 0.65976 0.67179 0.69216 0.69740 0.71941 0.74648 0.77187 0.78957 0.80092 0.80992 0.81534 0.82051 0.83513 0.84125 0.85926 0.87740 0.89964 0.91061 0.91568 0.92965 0.95209 0.96976 0.99433 1.01465 1.02755 1.03914 1.05840 1.06520 1.06729 1.08499 1.08698 1.10881 1.12888 1.14507 1.16541 1.17676 1.21123 1.22624 1.27092 1.29897 1.40276 1.43186 1.55608 1.60571 1.70848 1.78465 5.05734 5.06852 5.12312 7.37881 22.24121 22.48033 22.48642 22.50248 22.54079 22.56981 22.61228 22.65573 22.68432 22.76321 31.39063 41.41759 41.45567 41.46985 41.53292 41.54708 191.61835 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 27 28 29 30 S O O O O O N C C C C C C C C C C H H H H H H H H H H H H H 0.949602 -0.255126 -0.540659 -0.527508 -0.315315 -0.235513 -0.721929 -0.223502 0.376586 0.370558 -0.208667 -0.480675 -0.362884 0.183604 -0.249410 -0.681109 -0.515487 0.303048 0.290931 0.269123 0.215925 0.221513 0.336669 0.350470 0.213838 0.235639 0.234108 0.266141 0.274559 0.225471 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 17 S O O O O O N C C C C C C C C C C 0.949602 -0.255126 -0.540659 -0.527508 -0.315315 -0.235513 -0.034790 -0.223502 0.376586 0.370558 0.094382 -0.189744 -0.093761 0.183604 0.188027 0.002476 0.250684 0.00000 -1.28853555e+00 1.23224769e+00 1.37356192e+00 2.25250995e+02 4.28999527e-01 1.67642820e+02 4.62706013e+00 -4.66253479e+00 9.94762247e+01 -7.8778 -5.0992 -3.5909 -0.0016 -0.0014 0.0021 39.4829 43.5851 72.9981 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 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|A|A|A|A|A|A|A|A|A|A|A|A 39.4740 43.5674 72.9876 90.6805 97.6319 99.6480 105.2711 127.0956 138.2854 173.4590 188.7123 202.5270 219.0967 239.7938 244.6695 266.3910 272.8882 300.8439 342.6092 357.4998 374.3165 382.1926 409.9391 438.0041 448.9368 482.6800 510.0197 576.1532 628.6291 652.0585 695.3486 741.4635 752.2103 777.8920 814.0566 820.9465 825.5475 855.6188 889.1801 898.9918 920.0445 959.5626 987.7165 992.4428 1030.3979 1067.2109 1092.3755 1114.5256 1119.8429 1132.0511 1134.4635 1160.4108 1196.7105 1240.9275 1265.0291 1276.6308 1367.2719 1388.4295 1399.5696 1403.5054 1410.7769 1457.6942 1460.3099 1461.3341 1477.2227 1478.2405 1487.8173 1503.9412 1581.3481 1595.5956 1635.6774 2966.5086 3000.2120 3010.0678 3028.3037 3097.8736 3109.6173 3128.0887 3141.9971 3151.3242 3173.1601 3177.9917 3377.8099 3555.1213 4.8975 5.9493 3.1629 2.6984 1.5884 3.0221 2.4347 3.6419 3.6074 4.3562 4.6017 6.0599 4.7944 1.4720 2.3762 3.1551 4.3711 5.8966 4.4399 5.0654 5.8129 2.6840 5.5145 4.3621 5.2724 3.8581 4.6591 4.5663 6.2587 6.5722 4.6709 5.2273 3.8271 2.0790 5.2772 2.4656 1.4070 1.4137 3.1284 1.9799 7.0517 5.0650 1.3432 6.5935 2.6245 1.5388 2.0703 1.9253 1.4484 1.4169 1.4393 1.4782 2.5612 2.3441 1.1415 1.8524 1.3509 3.9861 2.1217 1.9196 1.3215 1.0515 2.3554 1.0395 1.1146 1.0549 1.1033 1.0971 8.3811 5.9602 10.3173 1.0556 1.0363 1.0278 1.1080 1.0989 1.1016 1.1059 1.1059 1.0898 1.0911 1.0958 1.0403 1.1017 0.0045 0.0067 0.0099 0.0131 0.0089 0.0177 0.0159 0.0347 0.0406 0.0772 0.0966 0.1464 0.1356 0.0499 0.0838 0.1319 0.1918 0.3144 0.3071 0.3814 0.4799 0.2310 0.5460 0.4931 0.6261 0.5296 0.7140 0.8931 1.4572 1.6464 1.3306 1.6932 1.2758 0.7412 2.0605 0.9791 0.5650 0.6098 1.4573 0.9428 3.5169 2.7477 0.7720 3.8263 1.6417 1.0326 1.4556 1.4091 1.0702 1.0698 1.0914 1.1727 2.1611 2.1268 1.0762 1.7788 1.4880 4.5274 2.4487 2.2278 1.5496 1.3164 2.9595 1.3078 1.4331 1.3582 1.4390 1.4620 12.3483 8.9405 16.2635 5.4731 5.4961 5.4867 5.9869 6.2136 6.2761 6.3754 6.4323 6.3764 6.4731 6.5208 6.9932 8.2043 2.6738 1.3248 4.5138 0.3814 0.3105 0.5758 2.5969 3.9610 2.0499 2.1735 4.4836 11.3893 5.8555 4.9685 11.9018 11.2384 2.7925 3.8846 23.4255 6.3527 8.2858 35.7222 13.9790 45.6019 51.5099 120.6980 14.3884 36.3062 0.2780 1.2026 4.0190 12.1278 1.5574 111.7852 44.0517 25.6285 10.3845 38.4161 29.0810 29.1866 93.5172 111.8262 1.5113 28.2959 83.8811 76.7285 53.0832 10.5030 0.2756 8.9524 5.1790 11.6601 85.8233 311.0897 1.7751 196.7610 7.1400 94.7654 15.7774 35.7235 94.0587 19.9524 51.3442 12.9687 6.5897 14.0348 5.1238 27.8923 37.8641 111.2834 167.7571 28.1313 21.8953 32.2109 26.7730 23.4604 31.3154 9.3466 8.0495 6.1742 3.6103 5.3458 21.7063 51.3018 16 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