Gaussian 09 GINC-KIMIK2034 CBGUSER 000233755 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 220.1615999999999 0 1 AuxInfo=1/0/N:14,15,10,11,8,9,12,13,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:31SOOO1O1NNCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s3s9;s2s4s6;s3s5s7;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s6;s7;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25022.inp" -scrdir="/scratch/" chk=000233755.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 000233755 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 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 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 14 14 14 15 15 15 8 9 10 12 11 13 12 13 12 14 24 13 15 25 10 16 17 11 18 19 20 21 22 23 26 27 28 29 30 31 1.8171 1.8236 1.4517 1.3991 1.4625 1.3932 1.216 1.2126 1.3975 1.4822 1.0212 1.3943 1.48 1.0188 1.5212 1.103 1.1096 1.517 1.1057 1.1073 1.1072 1.106 1.1052 1.1128 1.1015 1.1073 1.1067 1.1036 1.1024 1.1084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 8 10 11 12 12 14 13 13 15 1 1 1 10 10 16 1 1 1 11 11 18 2 2 2 8 8 20 3 3 3 9 9 22 2 2 4 3 3 5 6 6 6 26 26 27 7 7 7 29 29 30 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 12 13 14 24 24 15 25 25 10 16 17 16 17 17 11 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 4 6 6 5 7 7 26 27 28 27 28 28 29 30 31 30 31 31 103.4921 115.0197 116.0432 116.8442 116.9546 115.3089 117.9521 118.296 116.15 108.392 112.1547 105.9415 112.1062 111.3519 106.7438 103.885 109.9419 111.4796 112.3888 110.7481 108.3908 108.1282 109.5783 101.9986 113.2262 113.0224 110.2359 107.9845 109.8157 101.4517 112.9415 112.7983 111.1605 122.8503 108.2152 128.2269 123.4132 107.9606 128.4339 109.1142 112.7708 109.8276 109.364 107.9077 107.7359 108.8609 112.6165 110.4275 109.1674 107.762 107.8847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 12 12 12 10 10 13 13 13 11 11 14 14 24 24 12 12 12 24 24 24 15 15 25 25 13 13 13 25 25 25 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 9 9 9 10 10 10 12 12 11 11 11 13 13 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 16 17 11 18 19 8 20 21 4 6 9 22 23 5 7 2 4 2 4 26 27 28 26 27 28 3 5 3 5 29 30 31 29 30 31 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 87.0751 -37.2287 -153.3199 -152.817 86.7141 -33.5138 -84.8516 38.9875 155.7888 -24.3271 164.5944 -85.301 38.2431 155.9203 -4.4966 -179.8365 -163.4708 26.0755 -20.8255 168.7208 -167.9152 70.3459 -49.823 48.83 -72.9089 166.9222 -165.5602 19.4064 -17.0967 167.8699 -148.3876 90.4023 -30.2729 62.4802 -58.7299 -179.4051 40.0435 -81.5703 152.1789 164.3762 42.7623 -83.4884 -76.1086 162.2776 36.0269 -33.2272 -154.8567 78.0498 85.5763 -36.0532 -163.1467 -153.0286 85.3419 -41.7516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 186 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 31 31 31 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= 8001 NPrTT= 39702 LenC2= 7361 LenP2D= 23597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.23D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00319 0.00482 0.00540 0.00780 0.00842 0.00976 0.01023 0.01339 0.01701 0.01759 0.01810 0.01983 0.02902 0.04574 0.05183 0.05302 0.05508 0.05725 0.05879 0.05937 0.06495 0.07088 0.07111 0.07367 0.07507 0.07541 0.09067 0.11522 0.11589 0.11726 0.11939 0.13601 0.13975 0.14083 0.14879 0.15699 0.15812 0.15977 0.15990 0.16016 0.16058 0.16117 0.16612 0.20961 0.21830 0.22133 0.22509 0.23234 0.24010 0.24713 0.24942 0.24991 0.25061 0.25328 0.25848 0.27090 0.29416 0.30445 0.31815 0.32319 0.32765 0.32813 0.32874 0.32949 0.32998 0.33037 0.33166 0.33212 0.33271 0.33397 0.33452 0.33471 0.34150 0.34321 0.34555 0.37114 0.38529 0.44143 0.44528 0.45311 0.46447 0.47186 0.47341 0.64943 0.90795 0.97813 RFO step: Lambda=-8.47715625D-08. 1 2 3 0.00181226 0.00000295 0.00000000 0.00000282 0.00000017 0.00000017 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 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.57364 3.59677 2.79174 2.67473 2.80634 2.66867 2.38144 2.38108 2.59293 2.76717 1.92765 2.60018 2.76602 1.92764 2.89609 2.08879 2.08469 2.88790 2.08135 2.08543 2.08790 2.08827 2.09001 2.07837 2.08893 2.09019 2.08121 2.09057 2.08978 2.08186 1.74430 2.02285 2.01416 2.13406 2.04372 2.10398 2.13169 2.04408 2.10739 1.99828 1.90190 1.82167 1.91701 1.92910 1.89140 1.94165 1.89810 1.87663 1.94294 1.89227 1.91094 1.93252 1.89661 1.83963 1.95820 1.92250 1.91044 1.94667 1.89749 1.83291 1.91299 1.93685 1.93560 2.17526 1.89940 2.20819 2.17419 1.90065 2.20833 1.93917 1.94471 1.88475 1.90204 1.89831 1.89375 1.94629 1.94241 1.88171 1.90015 1.89502 1.89704 1.22677 -0.92749 -2.94511 -2.37221 1.76495 -0.30271 -1.83129 0.32690 2.37325 -0.13712 3.03100 -1.41695 0.69439 2.76689 -0.04156 3.10648 3.13395 0.01951 -0.06462 3.10412 -2.17174 1.98684 -0.09128 1.02876 -1.09585 3.10921 3.13428 -0.00070 -0.01452 3.13368 -2.04369 2.11392 0.03501 1.10536 -1.02021 -3.09912 1.07774 -1.04460 3.10564 -3.05932 1.10153 -1.03142 -0.97318 -3.09552 1.05471 -1.04658 3.13433 0.99054 1.07349 -1.02879 3.11061 -3.10666 1.07425 -1.06953 -0.00004 0.00000 -0.00003 -0.00002 -0.00004 -0.00001 -0.00004 -0.00002 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00007 0.00014 -0.00009 -0.00001 0.00010 0.00004 0.00004 0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00005 -0.00002 0.00012 -0.00008 0.00000 0.00007 -0.00005 -0.00002 0.00024 -0.00002 -0.00017 -0.00003 -0.00005 0.00001 -0.00004 0.00003 -0.00010 0.00011 -0.00026 0.00026 0.00007 0.00023 -0.00008 0.00014 -0.00025 -0.00013 0.00025 0.00000 0.00001 -0.00006 0.00002 -0.00021 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00004 -0.00010 0.00001 0.00001 -0.00004 0.00007 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00008 -0.00020 -0.00012 0.00038 0.00024 -0.00002 0.00038 0.00076 0.00068 0.00051 0.00060 -0.00024 -0.00016 -0.00040 -0.00003 0.00002 -0.00009 0.00000 0.00062 0.00071 0.00080 0.00083 0.00079 0.00007 0.00009 0.00006 -0.00013 -0.00007 -0.00018 -0.00012 -0.00082 -0.00080 -0.00080 -0.00076 -0.00074 -0.00074 -0.00001 -0.00046 -0.00021 0.00012 -0.00033 -0.00008 0.00008 -0.00037 -0.00012 -0.00024 -0.00036 -0.00006 -0.00015 -0.00027 0.00003 0.00008 -0.00005 0.00025 -0.00013 0.00010 -0.00015 -0.00006 -0.00011 -0.00001 -0.00004 -0.00003 0.00007 -0.00002 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00003 -0.00005 -0.00010 -0.00005 0.00007 -0.00001 0.00008 0.00005 0.00005 0.00004 -0.00003 -0.00001 -0.00002 0.00004 -0.00001 -0.00013 0.00009 0.00001 0.00002 0.00002 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00005 -0.00001 0.00002 -0.00006 0.00007 -0.00015 0.00001 0.00013 -0.00005 -0.00002 0.00017 -0.00009 0.00011 -0.00016 0.00001 -0.00003 0.00000 -0.00001 0.00010 -0.00003 -0.00012 0.00007 -0.00008 0.00002 0.00006 0.00002 -0.00004 0.00002 0.00016 -0.00001 -0.00017 0.00002 -0.00007 0.00007 -0.00019 0.00025 -0.00006 0.00001 0.00009 -0.00010 0.00040 0.00041 0.00046 -0.00005 -0.00017 -0.00007 0.00026 0.00010 0.00009 0.00004 -0.00005 0.00020 0.00016 0.00028 0.00016 0.00021 -0.00037 -0.00046 0.00044 0.00036 0.00264 0.00252 0.00254 0.00180 0.00167 0.00170 0.00029 0.00034 -0.00009 -0.00004 -0.00285 -0.00290 -0.00289 -0.00246 -0.00251 -0.00250 0.00019 0.00030 0.00044 0.00017 0.00028 0.00042 0.00011 0.00022 0.00036 0.00026 0.00029 0.00031 0.00021 0.00024 0.00026 0.00024 0.00027 0.00029 -0.00006 0.00023 -0.00024 -0.00007 -0.00001 0.00003 0.00000 0.00000 0.00004 -0.00004 0.00002 0.00003 0.00000 0.00002 -0.00003 0.00002 0.00001 -0.00014 -0.00006 0.00006 -0.00003 0.00009 0.00005 0.00002 0.00005 -0.00004 -0.00001 -0.00004 0.00005 -0.00001 -0.00009 0.00014 -0.00001 0.00014 -0.00006 0.00000 0.00009 -0.00009 -0.00001 0.00024 -0.00002 -0.00012 -0.00004 -0.00003 -0.00005 0.00003 -0.00012 -0.00009 0.00025 -0.00031 0.00024 0.00024 0.00014 0.00004 -0.00002 -0.00024 -0.00016 0.00025 0.00000 0.00010 -0.00009 -0.00011 -0.00014 -0.00006 0.00001 0.00005 0.00004 -0.00005 0.00001 0.00020 -0.00011 -0.00015 0.00003 -0.00011 0.00014 -0.00022 0.00025 -0.00007 0.00001 0.00013 -0.00010 0.00032 0.00021 0.00034 0.00033 0.00008 -0.00009 0.00063 0.00087 0.00077 0.00056 0.00056 -0.00004 0.00000 -0.00011 0.00013 0.00023 -0.00047 -0.00046 0.00106 0.00106 0.00345 0.00334 0.00333 0.00187 0.00177 0.00176 0.00016 0.00027 -0.00027 -0.00016 -0.00367 -0.00370 -0.00369 -0.00322 -0.00326 -0.00324 0.00018 -0.00016 0.00022 0.00029 -0.00005 0.00034 0.00019 -0.00015 0.00023 0.00002 -0.00007 0.00024 0.00007 -0.00003 0.00029 0.00032 0.00022 0.00054 3.57358 3.59700 2.79150 2.67465 2.80633 2.66870 2.38144 2.38108 2.59297 2.76713 1.92767 2.60021 2.76601 1.92765 2.89606 2.08881 2.08469 2.88776 2.08129 2.08549 2.08787 2.08835 2.09005 2.07839 2.08898 2.09015 2.08120 2.09053 2.08982 2.08185 1.74421 2.02300 2.01415 2.13420 2.04366 2.10398 2.13178 2.04399 2.10738 1.99851 1.90188 1.82155 1.91697 1.92908 1.89135 1.94168 1.89798 1.87653 1.94319 1.89196 1.91118 1.93276 1.89675 1.83967 1.95818 1.92226 1.91028 1.94692 1.89749 1.83301 1.91290 1.93674 1.93546 2.17520 1.89941 2.20824 2.17423 1.90060 2.20834 1.93937 1.94460 1.88460 1.90207 1.89820 1.89389 1.94607 1.94267 1.88165 1.90016 1.89515 1.89695 1.22709 -0.92727 -2.94477 -2.37188 1.76503 -0.30280 -1.83065 0.32776 2.37402 -0.13656 3.03155 -1.41700 0.69439 2.76678 -0.04143 3.10671 3.13348 0.01904 -0.06356 3.10519 -2.16829 1.99019 -0.08795 1.03063 -1.09408 3.11097 3.13445 -0.00043 -0.01479 3.13352 -2.04736 2.11022 0.03132 1.10214 -1.02347 -3.10236 1.07792 -1.04476 3.10586 -3.05903 1.10148 -1.03108 -0.97300 -3.09568 1.05495 -1.04655 3.13426 0.99079 1.07355 -1.02882 3.11090 -3.10634 1.07447 -1.06900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000014 0.009992 0.001812 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.253642e-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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 14 14 14 15 15 15 8 9 10 12 11 13 12 13 12 14 24 13 15 25 10 16 17 11 18 19 20 21 22 23 26 27 28 29 30 31 1.8911 1.9033 1.4773 1.4154 1.4851 1.4122 1.2602 1.26 1.3721 1.4643 1.0201 1.376 1.4637 1.0201 1.5325 1.1053 1.1032 1.5282 1.1014 1.1036 1.1049 1.1051 1.106 1.0998 1.1054 1.1061 1.1013 1.1063 1.1059 1.1017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A51 8 10 11 12 12 14 13 13 15 1 1 1 10 10 16 1 1 1 11 11 18 2 2 2 8 8 20 3 3 3 9 9 22 2 2 4 3 3 5 6 6 6 26 26 27 7 7 7 29 29 30 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 12 13 14 24 24 15 25 25 10 16 17 16 17 17 11 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 4 6 6 5 7 7 26 27 28 27 28 28 29 30 31 30 31 31 99.941 115.901 115.4031 122.2729 117.0967 120.5491 122.1367 117.1172 120.7447 114.4928 108.9708 104.3738 109.8366 110.5295 108.3694 111.2485 108.753 107.5229 111.3223 108.4193 109.4889 110.7252 108.6679 105.403 112.1966 110.1511 109.4603 111.5361 108.7183 105.0178 109.6064 110.9732 110.902 124.6333 108.8274 126.5197 124.5716 108.8991 126.5281 111.1064 111.4235 107.9882 108.9787 108.7654 108.504 111.5144 111.2922 107.8143 108.8707 108.5767 108.6926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 12 12 12 10 10 13 13 13 11 11 14 14 24 24 12 12 12 24 24 24 15 15 25 25 13 13 13 25 25 25 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 8 8 8 9 9 9 10 10 10 12 12 11 11 11 13 13 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 10 16 17 11 18 19 8 20 21 4 6 9 22 23 5 7 2 4 2 4 26 27 28 26 27 28 3 5 3 5 29 30 31 29 30 31 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 70.2889 -53.1411 -168.7423 -135.9176 101.1241 -17.344 -104.925 18.7299 135.9774 -7.8562 173.6633 -81.1854 39.7857 158.5312 -2.3813 177.9883 179.562 1.1177 -3.7026 177.8531 -124.4313 113.8378 -5.2302 58.9434 -62.7874 178.1446 179.5812 -0.0401 -0.8318 179.5469 -117.095 121.1185 2.006 63.3327 -58.4538 -177.5663 61.7501 -59.851 177.94 -175.2859 63.1129 -59.096 -55.7593 -177.3604 60.4306 -59.9646 179.5838 56.754 61.5063 -58.9453 178.2249 -177.9982 61.5502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1615999999999 AuxInfo=1/0/N:14,15,10,11,8,9,12,13,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:31SOOO1O1NNCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s3s9;s2s4s6;s3s5s7;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s6;s7;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.778039 0.000000 2.595911 4.597211 0.000000 3.001439 2.298220 3.658642 0.000000 3.994198 6.537890 2.296086 5.606449 0.000000 3.399558 2.265567 3.823696 2.352528 6.096566 0.000000 4.012460 6.210004 2.254536 5.772572 2.348682 5.301203 0.000000 1.817111 2.407455 4.375561 3.436291 5.588522 4.132337 5.770791 0.000000 1.823586 3.874385 2.410420 2.963031 3.280410 4.303476 4.283366 2.858947 0.000000 2.712975 1.451738 4.958894 2.732836 6.540129 3.586341 6.643627 1.521198 3.518396 0.000000 2.637144 4.426778 1.462456 2.982972 2.721331 4.048408 3.612257 4.091561 1.517015 4.505983 0.000000 2.707713 1.399123 3.717537 1.215963 5.832787 1.397460 5.550821 3.114908 3.387134 2.404821 3.492028 0.000000 3.380729 5.769727 1.393192 5.000102 1.212608 5.105941 1.394265 5.135421 3.133260 5.996635 2.422576 5.036175 0.000000 3.950406 3.627083 3.313120 2.887875 5.578042 1.482201 4.691595 5.129503 4.477434 4.792176 3.713977 2.453668 4.559688 0.000000 5.055435 7.418950 3.627642 7.153295 2.888698 6.671763 1.480020 6.684510 5.344017 7.742060 4.863878 6.901820 2.463521 6.130012 0.000000 2.455621 3.371319 4.835606 4.026770 5.668016 5.107860 6.238403 1.102977 2.893273 2.189391 4.338390 3.977084 5.446060 6.008817 7.045185 0.000000 2.374985 2.817167 4.945821 4.328107 6.093941 4.533558 5.983291 1.109567 3.761976 2.185012 4.927952 3.760519 5.568364 5.613384 6.750703 1.775626 0.000000 2.433808 4.790550 2.910568 4.054291 2.941787 5.336100 4.360267 3.298599 1.105691 4.248641 2.191269 4.449454 3.148901 5.473377 5.164218 3.033383 4.075467 0.000000 2.455653 3.734858 3.338838 2.616572 4.269691 4.467513 5.351495 2.861162 1.107263 3.154809 2.171979 3.307157 4.186962 4.794324 6.446860 2.739206 3.923331 1.794743 0.000000 3.146577 2.100183 5.061334 2.361266 6.577896 3.904403 6.983466 2.206460 3.356812 1.107230 4.304915 2.543498 6.157606 4.944827 8.146300 2.486682 3.112021 4.123890 2.675456 0.000000 3.674204 1.999564 6.013091 3.668285 7.577995 4.262701 7.589219 2.202984 4.584910 1.105965 5.610822 3.232303 7.021082 5.603548 8.633188 2.730508 2.441607 5.236537 4.184823 1.815553 0.000000 3.622434 5.492457 2.110925 3.880616 2.423155 5.074116 3.889634 5.007209 2.197673 5.470469 1.105174 4.533175 2.569067 4.570764 4.991819 5.084013 5.863496 2.451634 2.722631 5.154995 6.572560 0.000000 3.021014 4.058008 2.005846 2.237883 3.713338 3.389761 4.232306 4.322225 2.201825 4.359379 1.112834 2.888790 3.242942 2.966215 5.612007 4.714363 5.203391 3.117548 2.453060 4.063528 5.444051 1.829682 0.000000 3.526599 2.369148 4.208944 3.205150 6.413294 1.021202 5.330201 4.163217 4.785206 3.753781 4.668154 2.071112 5.349543 2.129300 6.590347 5.226213 4.309377 5.732666 5.059736 4.324705 4.275403 5.728770 4.179317 0.000000 3.797742 5.674279 2.368500 5.476593 3.208576 4.631089 1.018770 5.517340 4.440925 6.280828 3.824017 5.065704 2.080508 4.084837 2.134805 6.144691 5.638309 4.709056 5.460531 6.725229 7.166545 4.336705 4.248746 4.533894 0.000000 4.883528 4.379723 4.148609 3.909026 6.343633 2.116481 5.142171 6.037198 5.539047 5.668311 4.727326 3.360984 5.259930 1.101514 6.510828 6.975388 6.400630 6.504769 5.891868 5.899564 6.378311 5.528274 4.006726 2.422064 4.425245 0.000000 3.500311 3.985062 2.346399 3.199434 4.561776 2.166482 3.599172 4.980174 3.958061 4.971296 3.053250 2.863869 3.502091 1.107343 5.049587 5.791906 5.449846 4.837928 4.501074 5.161860 5.882434 3.866286 2.563185 2.617405 3.052742 1.802334 0.000000 4.423050 4.017955 3.607297 2.658255 5.777330 2.129412 5.262982 5.529735 4.541781 5.046972 3.641183 2.675223 4.907696 1.106671 6.737287 6.297374 6.178254 5.572238 4.680924 4.955446 5.896556 4.353997 2.670931 3.011889 4.818606 1.785416 1.788170 0.000000 5.930455 8.104016 4.360088 7.853979 3.814317 7.126180 2.112942 7.584611 6.300398 8.566536 5.681438 7.539345 3.316643 6.461113 1.103632 8.025700 7.605693 6.204065 7.392145 9.001452 9.439364 5.804088 6.312482 6.991098 2.503846 6.668904 5.404977 7.103917 0.000000 4.931014 7.327416 4.081431 7.371562 3.416586 6.847980 2.158882 6.383392 5.458202 7.561990 5.272655 7.015864 3.018442 6.530949 1.102444 6.719548 6.292106 5.199783 6.559917 8.074515 8.367223 5.522012 6.069842 6.643895 2.538162 6.935458 5.502825 7.232307 1.797870 0.000000 5.508364 8.034940 3.950580 7.559890 2.529184 7.376618 2.136400 7.114509 5.460684 8.220945 4.968892 7.467919 2.595891 6.787246 1.108426 7.326443 7.275682 5.108977 6.542786 8.517864 9.155483 4.861870 5.823938 7.403233 3.029562 7.253109 5.685154 7.262819 1.786890 1.787327 0.000000 0.8576574 0.3381779 0.3013815 -14.02673 -14.01631 -10.03958 -10.03550 -9.95275 -9.94728 -9.92943 -9.92482 -9.91915 -9.91807 -7.67595 -5.69939 -5.69363 -5.68452 -1.02270 -1.01490 -0.94145 -0.93398 -0.84906 -0.83935 -0.75639 -0.70683 -0.66288 -0.63971 -0.61433 -0.58072 -0.54643 -0.52786 -0.51909 -0.49194 -0.47560 -0.44445 -0.43814 -0.43119 -0.42280 -0.40774 -0.40115 -0.38982 -0.38943 -0.38440 -0.37499 -0.37122 -0.35676 -0.35297 -0.34870 -0.34425 -0.33520 -0.32201 -0.30409 -0.29087 -0.27079 -0.24818 -0.24096 -0.23449 -0.22891 -0.21783 -0.20838 -0.18624 -0.00127 0.00374 0.02111 0.02674 0.05902 0.06684 0.08284 0.08613 0.09687 0.10562 0.10806 0.11014 0.12148 0.12840 0.13326 0.14687 0.15310 0.15508 0.16392 0.16950 0.17578 0.18401 0.18919 0.19251 0.20150 0.21213 0.21556 0.22813 0.23202 0.24067 0.24780 0.25887 0.26013 0.27501 0.28193 0.29115 0.29704 0.30002 0.30879 0.31498 0.32452 0.34401 0.35299 0.35907 0.36184 0.37421 0.38830 0.40053 0.40707 0.42196 0.44758 0.45720 0.46553 0.47090 0.50263 0.52523 0.54699 0.55498 0.56821 0.60083 0.60806 0.61644 0.62475 0.64828 0.65191 0.70498 0.73254 0.75472 0.78361 0.80949 0.81864 0.83754 0.84336 0.85314 0.85643 0.86871 0.88219 0.90204 0.91741 0.92478 0.92730 0.95448 0.97051 0.98025 1.00851 1.03978 1.06110 1.06397 1.07128 1.08634 1.09259 1.09471 1.11498 1.13924 1.15085 1.18774 1.19827 1.23408 1.27264 1.28781 1.29679 1.33635 1.41640 1.47289 1.67776 1.71039 1.73379 1.77019 5.19219 5.26264 5.35097 7.52884 22.36337 22.41804 22.48857 22.50362 22.54442 22.56576 22.60909 22.63551 31.47097 31.49496 41.52661 41.54253 41.54595 41.57496 191.79326 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.07181 -18.79265 -18.78214 -18.74623 -18.73779 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6.861409 1.372119 7.107966 3.402132 4.067461 2.452069 4.115740 0.000000 4.117542 6.793207 1.412201 5.670353 1.260014 6.996607 1.375957 5.803124 3.181914 6.460160 2.449288 6.295441 0.000000 5.326349 3.668925 5.747507 2.912758 7.958913 1.464325 7.664397 5.699915 5.873349 4.920649 5.354657 2.484476 7.149709 0.000000 6.095773 9.006822 3.668194 8.038668 2.913401 9.073936 1.463714 7.869850 5.509216 8.733306 4.922760 8.548466 2.485636 9.116848 0.000000 2.481339 3.429412 5.266500 4.463710 6.014707 5.460995 6.902344 1.105339 2.984555 2.172589 4.417279 4.331758 5.951917 6.698689 7.977526 0.000000 2.414328 2.708235 5.600184 4.450422 6.883132 4.617012 7.212794 1.103169 3.847610 2.179788 5.021166 3.840061 6.499999 5.964121 8.388603 1.790896 0.000000 2.486692 5.119721 2.780017 4.633190 2.784755 6.244136 4.109709 3.461707 1.101403 4.255612 2.184621 5.145060 2.963653 6.944252 5.063323 3.245020 4.326572 0.000000 2.470897 3.831989 3.429529 3.204310 4.063592 5.099238 5.367721 2.720122 1.103563 2.885389 2.149191 3.828105 4.138748 5.884554 6.517200 2.663090 3.798877 1.800544 0.000000 3.116757 2.109062 5.027045 2.303619 6.201398 3.835651 7.166793 2.202004 3.027815 1.104870 3.783003 2.488226 6.062897 4.919648 8.453457 2.563463 3.112241 3.893707 2.235578 0.000000 3.857619 2.066611 6.470569 3.651095 7.678524 4.278665 8.491688 2.176400 4.400143 1.105062 5.388779 3.227188 7.494720 5.629432 9.756467 2.507138 2.525127 5.108841 3.727099 1.804281 0.000000 3.825198 5.501439 2.117251 3.905555 2.475720 5.863324 3.891612 4.923592 2.166315 5.032156 1.105984 4.880122 2.579299 6.073074 4.998101 5.041178 5.896646 2.514849 2.489175 4.285999 5.994989 0.000000 3.004126 4.081730 2.064325 2.415657 3.797765 4.098382 4.317368 4.131519 2.179046 4.033661 1.099827 3.258556 3.304920 4.303272 5.696250 4.633679 4.978743 3.099522 2.504592 3.463437 5.092195 1.816801 0.000000 4.627502 2.334871 6.227992 3.221722 8.383207 1.020071 8.149494 4.500992 5.718628 3.803507 5.761897 2.048983 7.610594 2.168694 9.592874 5.570282 4.438019 6.736236 5.668469 4.271831 4.309261 6.655945 4.902236 0.000000 4.744734 7.353459 2.337922 6.440223 3.225020 7.136368 1.020061 6.625960 4.571585 7.361391 3.820087 6.798578 2.052634 7.118306 2.170150 7.007000 7.065322 4.537765 5.622407 7.186092 8.437154 4.286160 4.286165 7.619876 0.000000 6.343595 4.298800 6.834120 3.712369 9.021893 2.128843 8.742547 6.536995 6.897248 5.616575 6.396974 3.239841 8.231576 1.105416 10.189421 7.534414 6.743531 7.981121 6.821118 5.637733 6.178573 7.059904 5.327118 2.563009 8.181816 0.000000 5.388333 4.275844 5.556968 3.618703 7.868776 2.133273 7.251228 6.049311 6.070076 5.519132 5.456730 3.183829 6.928104 1.106081 8.676087 7.080353 6.231526 7.082389 6.275528 5.590596 6.312260 6.246249 4.469712 2.588725 6.591567 1.800175 0.000000 5.302284 3.920331 5.282772 2.450821 7.372602 2.086444 7.268166 5.771819 5.483131 4.941583 4.779125 2.541576 6.651105 1.101330 8.706769 6.675077 6.227239 6.554390 5.446888 4.695536 5.714876 5.350680 3.684493 3.017343 6.819687 1.793920 1.791525 0.000000 6.973164 9.731280 4.283436 8.597738 3.649026 9.584130 2.134013 8.781300 6.357013 9.553544 5.572151 9.148895 3.205651 9.467185 1.106281 8.947232 9.311517 6.001807 7.339259 9.231425 10.603602 5.572002 6.240335 10.142503 2.595057 10.504844 8.966362 9.018459 0.000000 6.273914 9.322121 4.296478 8.606920 3.687231 9.473493 2.130949 8.038227 5.952726 9.047478 5.579954 8.988272 3.225771 9.604717 1.105863 8.131633 8.434529 5.439598 7.004408 8.888292 10.042456 5.791830 6.357478 9.892535 2.565469 10.685801 9.109151 9.302651 1.799490 0.000000 6.272899 9.220053 3.913052 8.201197 2.443248 9.476193 2.083937 7.925157 5.415181 8.783079 4.927680 8.808894 2.535643 9.588101 1.101673 7.891742 8.530593 4.816171 6.339463 8.420063 9.764430 4.807877 5.827714 10.036964 3.016419 10.666482 9.256665 9.102681 1.792783 1.793745 0.000000 0.8309692 0.2318941 0.2032769 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= 185 185 185 186 186 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 39702 LenC2= 7011 LenP2D= 21963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.41D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1121.57487008871 -1121.45865030961 0.116219779106 -1121.80794145273 -0.349291143123 -1121.83253028566 -0.024588832929 -1121.92351917243 -0.090988886770 -1121.93104178863 -0.007522616203 -1121.93159312361 -0.000551334981 -1121.93167005590 -0.000076932287 -1121.93167881875 -0.000008762853 -1121.93182648247 -0.000147663718 -1121.93182682795 -0.000000345477 -1121.93182691162 -0.000000083670 -1121.93182708154 -0.000000169923 -1121.93182710805 -0.000000026509 -1121.93182710967 -0.000000001622 -1121.93182710977 -0.000000000103 -1121.93182710980 -0.000000000021 -1121.93182711 17 1.118362980953e+03 -5.159218036920e+03 1.660197341074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.35425663e-02 3.15975516e-01 -1.17427446e+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 31 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022089554 0.012664525 -0.031757879 -0.016019295 0.007027121 -0.013914133 -0.001121220 0.016263011 0.002687717 0.008820660 -0.020016822 0.060561555 0.048189782 -0.037125479 0.019298694 0.015423676 -0.001976219 0.012867661 0.017137546 -0.014910942 -0.007473612 -0.002357780 -0.018725987 -0.013985545 0.006754478 -0.019651372 0.016387951 -0.019802415 -0.008670425 -0.001703549 -0.007422585 0.007518104 0.019491027 -0.026023152 0.037586039 -0.047746584 -0.034954977 0.048162855 -0.021426730 -0.005789562 0.002517011 0.003630342 0.002640498 0.006957702 0.006443291 0.000376511 -0.000391423 0.001529560 -0.001151456 0.000954398 0.004357635 -0.000264872 0.002688656 0.000638905 -0.000579182 0.004407315 -0.001477531 0.001722066 -0.000325694 -0.001737340 0.003953397 -0.006019584 0.002192794 -0.000973329 -0.001374754 -0.000958089 0.006110931 -0.011315419 -0.001157257 -0.002998447 -0.005121178 -0.001672526 -0.004814472 -0.000076376 0.004049725 -0.000848647 0.001092448 -0.000044229 -0.000735218 -0.001290251 -0.001595420 -0.000996760 -0.000288094 -0.003221157 0.000986918 0.000116683 -0.001388920 -0.001055704 -0.001576517 -0.002896808 -0.006296943 0.000900667 0.000020450 0.060561555 0.015657577 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1121.97224999161 -1121.97227123417 -0.000021242566 -1121.97227014446 0.000001089717 -1121.97227142810 -0.000001283644 -1121.97227145557 -0.000000027469 -1121.97227146039 -0.000000004818 -1121.97227146085 -0.000000000462 -1121.97227146089 -0.000000000044 -1121.97227146089 0.000000000002 -1121.97227146 9 1.117574153995e+03 -4.949452018149e+03 1.555961669840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74106 1.22733 0.97802 1.00826 1.07575 0.86765 1.79658 1.79888 1.79910 0.21155 0.21129 0.21126 0.67169 0.69968 0.70226 0.56309 0.62019 0.63840 1.13237 0.85937 0.94712 0.88881 1.21683 1.02006 1.18776 0.42859 0.21692 0.39850 1.13238 0.85935 0.94748 0.89333 1.00082 1.17708 1.24336 0.19914 0.40159 0.44446 1.13250 0.85923 0.96865 0.85895 1.07037 1.25203 1.06773 0.33997 0.45119 0.31565 1.13251 0.85921 0.97158 0.85226 1.22151 1.06996 1.09413 0.41023 0.30253 0.38878 1.15908 0.83132 0.82078 0.68475 1.11054 0.97171 1.04795 0.35730 0.12708 0.25583 1.15908 0.83131 0.81975 0.68813 0.96490 1.02835 1.13618 0.11321 0.24318 0.39215 1.17435 0.81423 0.71920 0.76602 0.85599 0.87090 0.91328 0.17223 0.18487 0.19549 1.17434 0.81421 0.72055 0.76932 0.91618 0.89857 0.82747 0.23023 0.14689 0.14302 1.17442 0.81419 0.74701 0.59567 0.87074 0.74986 0.96084 0.11764 0.09470 0.12113 1.17442 0.81414 0.74775 0.61222 0.90264 0.80452 0.87415 0.14426 0.09712 0.11203 1.17455 0.81443 0.80267 0.12637 0.81619 0.82763 0.81416 0.10476 0.05596 0.11458 1.17454 0.81442 0.80164 0.12772 0.80794 0.84892 0.80598 0.07896 0.08336 0.13024 1.17424 0.81447 0.73207 0.69604 0.96148 0.82958 0.89980 0.20799 0.11743 0.17299 1.17424 0.81446 0.73168 0.69596 0.76397 0.97486 0.95171 0.07721 0.22028 0.20433 0.50710 0.24344 0.50795 0.22802 0.50906 0.19523 0.50858 0.24271 0.50771 0.24958 0.51353 0.26199 0.50910 0.25554 0.50829 0.20504 0.49061 0.18110 0.49061 0.18162 0.51148 0.26107 0.51108 0.25675 0.50497 0.22661 0.51154 0.26124 0.51154 0.26151 0.50461 0.22530 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 31 S O O O O N N C C C C C C C C H H H H H H H H H H H H H H H H 0.177939 -0.296317 -0.298977 -0.316277 -0.302702 -0.366329 -0.376231 -0.666554 -0.640783 -0.246207 -0.283252 0.348710 0.326285 -0.606095 -0.608707 0.249462 0.264029 0.295710 0.248706 0.242718 0.224481 0.235362 0.286669 0.328287 0.327770 0.227448 0.232167 0.268426 0.227222 0.226945 0.270094 0.00000 -9.22672602e-01 7.21868528e-01 -7.11702890e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3452 1.8348 -1.8090 3.4841 -85.0323 -79.5743 -100.6224 5.8724 -3.4433 0.4306 3.3773 8.8354 -12.2127 5.8724 -3.4433 0.4306 4.4341 1.8858 19.9090 -9.9481 84.4900 -36.3159 7.2960 4.6952 0.1847 -15.6515 -4646.7429 -1144.1553 -651.5280 -192.9635 -34.9545 -232.4377 -144.4948 129.5194 -148.6259 -863.4993 -949.6266 -299.9164 -56.5379 10.1883 -88.2996 0 -1121.9722715 5.477E-9 1.758E-5 2.5109649,6.5688731,-9.079838,4.3659804,-2.5600259,0.3201045 C01 [X(C8H16N2O4S1)] -0.9226726 0.7218685 -0.7117029 @ -0.000021503 -0.000016161 -0.000002541 0.000026362 -0.000027730 0.000038240 -0.000010433 -0.000025969 0.000021707 -0.000010566 -0.000002966 -0.000037482 -0.000005982 0.000011827 -0.000009224 0.000017447 0.000035467 -0.000008102 0.000021842 0.000012830 0.000006611 0.000026289 0.000026546 0.000008960 0.000024368 0.000022395 -0.000004102 -0.000017661 0.000054622 -0.000021215 0.000024201 0.000025933 -0.000046440 0.000004967 -0.000028049 0.000033761 -0.000012651 -0.000032115 0.000000620 -0.000007601 0.000007967 -0.000014517 -0.000002679 0.000005047 -0.000005304 -0.000001243 -0.000010307 -0.000006234 0.000007055 -0.000000722 0.000007452 -0.000018245 -0.000000967 -0.000003409 -0.000007667 -0.000018935 0.000023581 -0.000000588 0.000009353 -0.000006164 -0.000007709 -0.000022789 -0.000000431 0.000008018 -0.000009088 0.000008283 -0.000018807 -0.000009983 0.000000362 0.000002441 -0.000000365 -0.000000726 -0.000002461 0.000012940 0.000025067 -0.000003447 0.000002457 0.000019774 -0.000010872 -0.000001566 0.000001703 0.000002866 -0.000014585 -0.000008898 -0.000020987 0.000011264 -0.000015855 0.000022447 -0.000020237 -0.000008027 -0.000007201 0.000003887 0.000002554 220.1615999999999 AuxInfo=1/0/N:14,15,10,11,8,9,12,13,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:31SOOO1O1NNCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s3s9;s2s4s6;s3s5s7;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s6;s7;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000233755 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C8H16N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.1615999999999 0 1 AuxInfo=1/0/N:14,15,10,11,8,9,12,13,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:31SOOO1O1NNCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s3s9;s2s4s6;s3s5s7;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s6;s7;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12988.inp" -scrdir="/scratch/" chk=000233755-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 000233755 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000426 0.000083 0.084745 0.031035 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.435215e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1153.9439242099 190 436 190 63 63 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 31 31 31 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 0 220.1615999999999 AuxInfo=1/0/N:14,15,10,11,8,9,12,13,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:31SOOO1O1NNCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s3s9;s2s4s6;s3s5s7;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s6;s7;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.268290 0.000000 3.199519 5.539933 0.000000 3.628468 2.370425 4.370508 0.000000 4.630448 7.281793 2.366713 6.109635 0.000000 4.386640 2.267066 5.593372 2.351352 7.731199 0.000000 4.851494 7.618085 2.268554 6.622095 2.354735 7.613653 0.000000 1.891089 2.476619 4.905814 3.731086 6.080607 4.434290 6.672105 0.000000 1.903327 4.159815 2.491384 3.539186 3.286474 5.177802 4.336737 2.905446 0.000000 2.885821 1.477327 5.390610 2.796868 6.719873 3.626439 7.437602 1.532547 3.441977 0.000000 2.840135 4.689526 1.485051 3.332672 2.781334 5.041751 3.634462 4.130202 1.528209 4.349404 0.000000 3.530375 1.415405 4.944548 1.260204 6.861409 1.372119 7.107966 3.402133 4.067461 2.452070 4.115739 0.000000 4.117542 6.793207 1.412201 5.670352 1.260013 6.996606 1.375957 5.803123 3.181914 6.460160 2.449288 6.295440 0.000000 5.326350 3.668925 5.747507 2.912758 7.958913 1.464325 7.664397 5.699916 5.873349 4.920650 5.354657 2.484476 7.149709 0.000000 6.095774 9.006822 3.668193 8.038667 2.913401 9.073935 1.463714 7.869850 5.509216 8.733306 4.922760 8.548466 2.485636 9.116848 0.000000 2.481339 3.429412 5.266500 4.463710 6.014707 5.460995 6.902344 1.105339 2.984555 2.172589 4.417279 4.331758 5.951917 6.698689 7.977526 0.000000 2.414328 2.708234 5.600184 4.450422 6.883132 4.617012 7.212794 1.103170 3.847610 2.179788 5.021166 3.840061 6.499999 5.964121 8.388603 1.790897 0.000000 2.486692 5.119722 2.780017 4.633190 2.784755 6.244136 4.109709 3.461707 1.101404 4.255612 2.184620 5.145060 2.963652 6.944253 5.063322 3.245021 4.326573 0.000000 2.470897 3.831990 3.429530 3.204310 4.063592 5.099238 5.367720 2.720122 1.103562 2.885389 2.149191 3.828105 4.138748 5.884555 6.517200 2.663090 3.798877 1.800544 0.000000 3.116757 2.109062 5.027046 2.303619 6.201399 3.835651 7.166793 2.202004 3.027815 1.104870 3.783003 2.488226 6.062897 4.919649 8.453458 2.563464 3.112241 3.893707 2.235578 0.000000 3.857619 2.066612 6.470570 3.651096 7.678525 4.278665 8.491689 2.176400 4.400143 1.105063 5.388780 3.227188 7.494721 5.629433 9.756467 2.507139 2.525127 5.108842 3.727099 1.804281 0.000000 3.825198 5.501439 2.117251 3.905555 2.475721 5.863324 3.891611 4.923592 2.166316 5.032156 1.105985 4.880122 2.579299 6.073074 4.998101 5.041179 5.896646 2.514848 2.489175 4.285999 5.994990 0.000000 3.004126 4.081731 2.064325 2.415657 3.797764 4.098382 4.317367 4.131519 2.179046 4.033661 1.099827 3.258556 3.304920 4.303273 5.696249 4.633679 4.978743 3.099522 2.504592 3.463438 5.092196 1.816801 0.000000 4.627501 2.334870 6.227992 3.221721 8.383207 1.020072 8.149493 4.500991 5.718628 3.803507 5.761897 2.048983 7.610594 2.168694 9.592873 5.570281 4.438018 6.736235 5.668469 4.271831 4.309260 6.655945 4.902237 0.000000 4.744734 7.353458 2.337921 6.440222 3.225020 7.136368 1.020061 6.625960 4.571585 7.361391 3.820086 6.798577 2.052634 7.118306 2.170150 7.007000 7.065322 4.537764 5.622406 7.186092 8.437154 4.286160 4.286164 7.619876 0.000000 6.343595 4.298800 6.834120 3.712369 9.021894 2.128843 8.742547 6.536995 6.897248 5.616575 6.396974 3.239841 8.231577 1.105416 10.189421 7.534414 6.743531 7.981122 6.821119 5.637734 6.178574 7.059905 5.327119 2.563009 8.181816 0.000000 5.388333 4.275844 5.556968 3.618703 7.868776 2.133273 7.251228 6.049311 6.070076 5.519133 5.456730 3.183829 6.928105 1.106082 8.676087 7.080353 6.231526 7.082389 6.275529 5.590596 6.312260 6.246249 4.469712 2.588726 6.591567 1.800175 0.000000 5.302284 3.920331 5.282773 2.450821 7.372602 2.086444 7.268165 5.771819 5.483131 4.941584 4.779125 2.541576 6.651105 1.101330 8.706769 6.675077 6.227240 6.554391 5.446889 4.695537 5.714877 5.350680 3.684494 3.017344 6.819687 1.793920 1.791525 0.000000 6.973165 9.731280 4.283436 8.597737 3.649025 9.584129 2.134013 8.781300 6.357013 9.553544 5.572151 9.148894 3.205651 9.467185 1.106281 8.947231 9.311517 6.001807 7.339258 9.231425 10.603603 5.572002 6.240334 10.142503 2.595057 10.504845 8.966362 9.018459 0.000000 6.273914 9.322120 4.296477 8.606919 3.687230 9.473492 2.130950 8.038226 5.952726 9.047477 5.579953 8.988271 3.225770 9.604717 1.105863 8.131632 8.434528 5.439598 7.004407 8.888292 10.042456 5.791830 6.357477 9.892535 2.565469 10.685801 9.109151 9.302650 1.799490 0.000000 6.272900 9.220053 3.913052 8.201197 2.443248 9.476193 2.083938 7.925157 5.415182 8.783080 4.927680 8.808894 2.535643 9.588101 1.101673 7.891742 8.530594 4.816171 6.339464 8.420064 9.764431 4.807877 5.827714 10.036964 3.016419 10.666483 9.256666 9.102681 1.792782 1.793745 0.000000 C8H16N2O4S 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 0 220.1615999999999 AuxInfo=1/0/N:14,15,10,11,8,9,12,13,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:31SOOO1O1NNCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s3s9;s2s4s6;s3s5s7;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s6;s7;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8309691 0.2318941 0.2032769 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= 8001 NPrTT= 39702 LenC2= 7011 LenP2D= 21963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.41D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1121.61366367774 -1121.41761745437 0.196046223365 -1121.83022134110 -0.412603886728 -1121.89257117973 -0.062349838633 -1121.95373764073 -0.061166460994 -1121.97072778416 -0.016990143429 -1121.97177392224 -0.001046138079 -1121.97182732646 -0.000053404220 -1121.97182969832 -0.000002371865 -1121.97216317731 -0.000333478990 -1121.97216114323 0.000002034085 -1121.97216383823 -0.000002695008 -1121.97216383732 0.000000000915 -1121.97216385433 -0.000000017009 -1121.97216385566 -0.000000001333 -1121.97216385578 -0.000000000119 -1121.97216385582 -0.000000000035 -1121.97216385576 0.000000000055 -1121.97216386 18 1.117574724211e+03 -4.949452991097e+03 1.555962178820e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122639. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.33D-15 1.04D-09 XBig12= 1.47D+02 4.34D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.33D-15 1.04D-09 XBig12= 4.53D+01 2.60D+00. 93 vectors produced by pass 2 Test12= 8.33D-15 1.04D-09 XBig12= 1.45D-01 3.96D-02. 93 vectors produced by pass 3 Test12= 8.33D-15 1.04D-09 XBig12= 6.42D-05 1.01D-03. 61 vectors produced by pass 4 Test12= 8.33D-15 1.04D-09 XBig12= 4.35D-09 6.87D-06. 4 vectors produced by pass 5 Test12= 8.33D-15 1.04D-09 XBig12= 3.14D-13 8.18D-08. 1 vectors produced by pass 6 Test12= 8.33D-15 1.04D-09 XBig12= 1.16D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 6.89D-15 Solved reduced A of dimension 438 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.068 7.096 129.941 3.520 -8.746 112.910 221.645 12.112 204.559 24.989 -27.863 221.946 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1474.500S 2017-12-19T06:15:29.000+01:00 -88.06755 -18.79578 -18.78592 -18.74304 -18.73402 -14.03181 -14.02417 -10.04320 -10.03317 -9.95812 -9.94142 -9.93262 -9.92849 -9.92713 -9.91805 -7.66808 -5.69163 -5.68688 -5.67671 -1.00166 -0.99263 -0.92261 -0.91237 -0.85260 -0.84440 -0.73516 -0.69899 -0.66268 -0.64562 -0.61684 -0.57299 -0.54463 -0.53091 -0.52142 -0.49537 -0.47039 -0.43830 -0.43006 -0.42616 -0.41724 -0.40342 -0.40182 -0.39275 -0.38815 -0.37742 -0.37601 -0.36910 -0.35483 -0.35203 -0.34727 -0.34587 -0.33480 -0.31162 -0.29663 -0.29055 -0.26149 -0.24520 -0.23799 -0.23030 -0.21952 -0.21834 -0.21152 -0.18104 -0.00217 0.00518 0.01377 0.02034 0.04812 0.06086 0.07384 0.08328 0.09043 0.10163 0.10639 0.11079 0.11478 0.12260 0.13549 0.14373 0.14811 0.15036 0.15559 0.16612 0.16653 0.17055 0.17727 0.18381 0.19559 0.20353 0.21499 0.22348 0.22948 0.23444 0.23741 0.25296 0.26249 0.26610 0.27425 0.28398 0.29552 0.30090 0.30755 0.32142 0.32394 0.33115 0.33946 0.34943 0.35596 0.35831 0.37862 0.39387 0.40556 0.42308 0.43389 0.43760 0.45830 0.48197 0.48961 0.49375 0.53142 0.54453 0.55809 0.56740 0.58327 0.58986 0.61325 0.63519 0.64600 0.66213 0.67990 0.74963 0.75873 0.77069 0.80393 0.80872 0.81584 0.83242 0.85621 0.86105 0.86720 0.88637 0.89559 0.90538 0.91796 0.93964 0.94757 0.96139 0.97645 0.99706 1.04006 1.04804 1.05461 1.06558 1.06985 1.08310 1.09379 1.10016 1.11536 1.15527 1.21340 1.22770 1.24605 1.26946 1.28009 1.31519 1.37496 1.40507 1.67222 1.68470 1.70854 1.74367 5.16513 5.19824 5.25771 7.43221 22.34721 22.35718 22.47814 22.50212 22.54061 22.54759 22.60178 22.62995 31.46173 31.47229 41.51361 41.52776 41.54556 41.54760 191.66947 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 31 S O O O O N N C C C C C C C C H H H H H H H H H H H H H H H H 0.178019 -0.296381 -0.299008 -0.316380 -0.302772 -0.366422 -0.376315 -0.666692 -0.640792 -0.246028 -0.283321 0.349050 0.326533 -0.606230 -0.608818 0.249454 0.264000 0.295718 0.248691 0.242690 0.224509 0.235387 0.286612 0.328276 0.327768 0.227479 0.232202 0.268433 0.227252 0.226978 0.270112 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 S O O O O N N C C C C C C C C 0.178019 -0.296381 -0.299008 -0.316380 -0.302772 -0.038147 -0.048547 -0.153238 -0.096383 0.221171 0.238678 0.349050 0.326533 0.121883 0.115524 0.00000 -7.87835631e-01 4.57410192e-01 -1.02452358e+00 1.56068247e+02 7.09592865e+00 1.29940728e+02 3.52043373e+00 -8.74575260e+00 1.12910236e+02 -16.3150 -11.1683 0.0006 0.0006 0.0018 5.3897 7.3489 23.2238 31.9332 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 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|A|A|A -13.7056 22.5154 31.7677 45.0048 64.4653 70.2762 83.1468 100.5734 107.6117 127.5162 139.2386 165.8126 191.1745 193.5289 226.2416 263.4366 289.8507 339.4302 345.7164 413.6058 429.6994 491.8454 503.0389 573.7553 578.7875 596.2865 620.9708 639.5468 648.3452 684.9588 700.3868 798.4437 813.4325 863.2793 879.8240 935.4256 950.3554 996.9517 1001.8125 1049.8188 1063.6954 1107.0086 1111.1491 1126.5245 1127.1189 1145.4063 1145.5884 1182.5505 1191.8421 1206.5981 1209.7455 1226.1975 1235.9464 1297.5129 1305.5193 1360.2319 1370.2396 1422.4095 1427.7026 1429.2189 1431.7648 1444.9545 1459.0793 1464.0760 1465.2231 1484.0872 1484.3368 1518.7074 1519.9349 1673.5687 1677.1224 2975.9707 2979.9129 3007.0644 3016.0339 3019.3135 3032.3422 3052.2454 3057.5549 3073.5541 3095.9014 3104.8097 3109.9235 3114.3606 3127.3474 3577.8964 3578.0952 4.4724 4.7497 4.8375 5.1943 5.3484 4.4268 2.9225 1.3745 1.1122 3.9294 3.9903 3.2206 5.3506 4.3878 3.5805 3.0591 2.8014 3.3435 3.1006 3.7581 3.1895 3.3478 2.9554 1.1148 1.1352 3.7776 4.6718 5.4133 5.5621 11.6516 11.7807 2.4294 2.9589 2.6916 2.5591 2.7696 2.5999 2.2231 1.8478 2.6711 2.4748 5.2299 4.8547 1.2839 1.2804 1.7764 1.7085 1.3411 1.3382 2.0538 1.9646 1.1795 1.2221 1.1627 1.1663 1.2428 1.2262 1.0874 1.1624 1.1656 1.0944 1.1012 1.1559 1.2796 1.1873 1.0486 1.0461 1.4499 1.4805 8.4014 8.3778 1.0355 1.0356 1.0567 1.0617 1.0609 1.0589 1.1025 1.1025 1.1067 1.1037 1.1058 1.0979 1.0981 1.1031 1.0772 1.0772 0.0005 0.0014 0.0029 0.0062 0.0131 0.0129 0.0119 0.0082 0.0076 0.0376 0.0456 0.0522 0.1152 0.0968 0.1080 0.1251 0.1387 0.2270 0.2183 0.3788 0.3470 0.4772 0.4406 0.2162 0.2241 0.7914 1.0614 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