Gaussian 09 GINC-KIMIK2034 CBGUSER 000255135 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 172.16009999999994 0 1 AuxInfo=1/0/N:9,5,11,10,12,4,6,7,8,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.1,11.1/rA:22SO1O1CCC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s2s4s5;s3s4;s1s7;s5;s8;s10;s1s11;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23729.inp" -scrdir="/scratch/" chk=000255135.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 000255135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 4 5 5 5 5 7 8 9 9 9 10 10 11 11 12 8 12 6 7 6 7 13 14 6 9 15 16 8 10 17 18 19 11 20 12 21 22 1.7322 1.7261 1.2083 1.2125 1.5218 1.5171 1.111 1.112 1.5094 1.5226 1.1122 1.112 1.4602 1.3727 1.0956 1.0999 1.0976 1.4359 1.0887 1.3686 1.0823 1.0783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 6 7 7 13 6 6 6 9 9 15 2 2 4 3 3 4 1 1 7 5 5 5 17 17 18 8 8 11 10 10 12 1 1 11 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 7 13 14 13 14 14 9 15 16 15 16 16 4 5 5 4 8 8 7 10 10 17 18 19 18 19 19 11 20 20 12 21 21 11 22 22 92.9223 112.1007 110.5359 109.6548 109.2646 109.8073 105.2511 112.0319 110.4386 108.7204 110.3204 110.1651 104.9138 120.3497 124.6355 115.0095 120.8306 122.1351 117.0319 118.2045 110.4748 131.3195 111.4065 111.2895 111.5601 107.9392 107.7204 106.7041 112.7945 124.762 122.4387 113.2017 121.9443 124.854 110.6057 121.7063 127.688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 7 7 13 13 14 14 6 6 13 13 14 14 9 9 15 15 16 16 6 6 6 15 15 15 16 16 16 3 3 4 4 1 1 7 7 8 8 20 20 10 10 21 21 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 8 8 12 12 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 7 10 11 22 2 5 2 5 2 5 3 8 3 8 3 8 2 4 2 4 2 4 17 18 19 17 18 19 17 18 19 1 10 1 10 11 20 11 20 12 21 12 21 1 22 1 22 -179.9256 -0.2842 0.2865 -179.7833 105.1483 -75.6498 -132.6857 46.5162 -17.0865 162.1153 110.8127 -69.7308 -12.0749 167.3816 -127.0393 52.4171 -18.2565 162.5806 -141.6648 39.1723 103.7349 -75.428 172.4737 51.9548 -67.1007 -64.0515 175.4296 56.374 51.312 -69.2069 171.7376 6.4355 -173.1172 -173.0133 7.434 0.2102 -179.004 179.7893 0.5752 0.0039 -179.9226 179.2389 -0.6876 -0.2169 179.8581 179.707 -0.2179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 132 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 22 22 22 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= 4656 NPrTT= 23286 LenC2= 4350 LenP2D= 14781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.63D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00344 0.00503 0.00532 0.01252 0.01737 0.01935 0.02121 0.02238 0.02304 0.02672 0.03447 0.03859 0.04373 0.05230 0.05329 0.05613 0.05636 0.06390 0.09586 0.09770 0.12609 0.13200 0.14996 0.15777 0.15957 0.16000 0.16018 0.16168 0.18385 0.21862 0.22280 0.23491 0.24518 0.24824 0.25082 0.25139 0.26921 0.28466 0.30018 0.30471 0.31176 0.31781 0.31890 0.32268 0.32394 0.32505 0.32538 0.33711 0.34007 0.34235 0.35012 0.35752 0.36294 0.37874 0.39875 0.47424 0.52376 0.86911 0.99899 RFO step: Lambda=-3.32452241D-08. 1 2 0.00119069 0.00000074 0.00000050 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.43076 3.36966 2.37903 2.39869 2.91925 2.91990 2.08376 2.08154 2.87916 2.90575 2.09668 2.10015 2.76882 2.64497 2.08640 2.08477 2.08590 2.70929 2.06551 2.63031 2.06384 2.05841 1.56498 1.93249 1.92063 1.89628 1.85563 1.93604 1.92283 1.99127 1.88132 1.86877 1.95371 1.93219 1.82728 2.10643 2.15368 2.02295 2.09903 2.13836 2.04563 2.07669 1.93806 2.26805 1.92916 1.93610 1.93655 1.89670 1.89174 1.87186 1.98209 2.13897 2.16129 1.97236 2.15994 2.15088 1.96724 2.07737 2.23858 -3.12133 -0.00663 0.00804 -3.13154 1.68741 -1.43814 -2.54942 0.60822 -0.44284 2.71479 1.69356 -1.42915 -0.39232 2.76815 -2.48282 0.67765 -0.15726 2.96780 -2.33861 0.78646 1.98694 -1.17118 3.10393 0.99878 -1.08004 -1.03688 3.14115 1.06232 0.99467 -1.11048 3.09388 0.08651 -3.02233 -3.07442 0.09992 0.00382 -3.09529 3.11472 0.01561 0.00230 -3.13627 3.10078 -0.03779 -0.00751 3.13184 3.13108 -0.01275 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00004 0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00007 0.00007 -0.00010 -0.00002 -0.00010 -0.00011 -0.00010 -0.00010 -0.00009 -0.00009 -0.00011 -0.00011 -0.00010 -0.00011 -0.00013 -0.00013 0.00044 0.00044 0.00048 0.00048 0.00051 0.00051 0.00025 0.00026 0.00026 0.00019 0.00019 0.00020 0.00017 0.00018 0.00019 0.00006 0.00006 0.00006 0.00006 -0.00003 -0.00003 -0.00003 -0.00003 -0.00005 0.00000 -0.00005 0.00001 0.00011 0.00001 0.00006 -0.00004 0.00007 0.00007 0.00003 0.00004 -0.00003 -0.00009 0.00001 0.00004 0.00001 0.00000 0.00002 -0.00002 -0.00005 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00004 0.00021 0.00011 -0.00016 0.00001 -0.00007 -0.00010 -0.00001 -0.00009 0.00019 -0.00011 0.00008 -0.00005 -0.00006 -0.00008 0.00014 -0.00003 -0.00001 0.00005 -0.00002 0.00001 0.00002 0.00004 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00004 0.00001 0.00005 -0.00006 0.00001 -0.00006 0.00006 0.00000 0.00023 0.00011 -0.00024 -0.00054 -0.00054 -0.00032 -0.00032 -0.00048 -0.00048 0.00148 0.00126 0.00122 0.00099 0.00137 0.00114 0.00075 0.00075 0.00098 0.00098 0.00099 0.00099 0.00059 0.00059 0.00063 0.00037 0.00037 0.00041 0.00029 0.00029 0.00033 -0.00008 -0.00036 0.00014 -0.00013 -0.00050 0.00004 -0.00025 0.00030 0.00060 0.00037 0.00005 -0.00018 -0.00042 -0.00003 -0.00019 0.00020 0.00006 0.00007 0.00004 0.00004 -0.00001 -0.00010 0.00000 0.00003 0.00001 -0.00002 0.00003 -0.00003 -0.00005 0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00004 0.00021 0.00011 -0.00017 0.00002 -0.00008 -0.00008 -0.00001 -0.00014 0.00023 -0.00012 0.00011 -0.00008 -0.00006 -0.00007 0.00013 -0.00002 -0.00001 0.00004 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00003 0.00002 -0.00004 0.00001 0.00001 -0.00004 0.00001 0.00005 -0.00007 0.00001 -0.00006 0.00005 0.00007 0.00030 0.00001 -0.00025 -0.00065 -0.00065 -0.00043 -0.00043 -0.00057 -0.00057 0.00137 0.00114 0.00111 0.00089 0.00124 0.00101 0.00119 0.00119 0.00145 0.00145 0.00149 0.00149 0.00084 0.00084 0.00089 0.00056 0.00056 0.00061 0.00046 0.00047 0.00051 -0.00003 -0.00030 0.00021 -0.00007 -0.00053 0.00001 -0.00027 0.00027 0.00055 0.00037 0.00000 -0.00017 -0.00031 -0.00002 -0.00013 0.00016 3.43082 3.36973 2.37906 2.39872 2.91924 2.91981 2.08376 2.08157 2.87916 2.90574 2.09671 2.10012 2.76877 2.64498 2.08640 2.08477 2.08588 2.70925 2.06551 2.63030 2.06385 2.05839 1.56495 1.93269 1.92074 1.89610 1.85565 1.93596 1.92275 1.99127 1.88119 1.86900 1.95359 1.93230 1.82721 2.10637 2.15361 2.02308 2.09901 2.13835 2.04567 2.07668 1.93807 2.26805 1.92919 1.93611 1.93655 1.89667 1.89176 1.87182 1.98210 2.13898 2.16125 1.97237 2.15999 2.15081 1.96725 2.07731 2.23862 -3.12126 -0.00634 0.00805 -3.13179 1.68676 -1.43879 -2.54985 0.60779 -0.44341 2.71422 1.69493 -1.42801 -0.39121 2.76904 -2.48158 0.67866 -0.15607 2.96900 -2.33716 0.78791 1.98843 -1.16969 3.10477 0.99963 -1.07915 -1.03633 -3.14147 1.06293 0.99513 -1.11001 3.09439 0.08649 -3.02263 -3.07421 0.09985 0.00329 -3.09528 3.11445 0.01588 0.00285 -3.13590 3.10078 -0.03797 -0.00782 3.13182 3.13095 -0.01259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000011 0.004216 0.001191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.107776e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 4 4 4 5 5 5 5 7 8 9 9 9 10 10 11 11 12 8 12 6 7 6 7 13 14 6 9 15 16 8 10 17 18 19 11 20 12 21 22 1.8155 1.7831 1.2589 1.2693 1.5448 1.5451 1.1027 1.1015 1.5236 1.5377 1.1095 1.1114 1.4652 1.3997 1.1041 1.1032 1.1038 1.4337 1.093 1.3919 1.0921 1.0893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 6 6 6 7 7 13 6 6 6 9 9 15 2 2 4 3 3 4 1 1 7 5 5 5 17 17 18 8 8 11 10 10 12 1 1 11 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 7 13 14 13 14 14 9 15 16 15 16 16 4 5 5 4 8 8 7 10 10 17 18 19 18 19 19 11 20 20 12 21 21 11 22 22 89.667 110.7233 110.0441 108.6487 106.3197 110.9268 110.1702 114.0916 107.7919 107.0726 111.9391 110.7063 104.6956 120.6895 123.397 115.9067 120.2656 122.5189 117.2061 118.9857 111.0427 129.9494 110.5325 110.9305 110.9561 108.6729 108.3888 107.2498 113.5653 122.554 123.8326 113.0081 123.7553 123.2364 112.7145 119.0244 128.261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 8 8 7 7 13 13 14 14 6 6 13 13 14 14 9 9 15 15 16 16 6 6 6 15 15 15 16 16 16 3 3 4 4 1 1 7 7 8 8 20 20 10 10 21 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 8 8 12 12 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 7 10 11 22 2 5 2 5 2 5 3 8 3 8 3 8 2 4 2 4 2 4 17 18 19 17 18 19 17 18 19 1 10 1 10 11 20 11 20 12 21 12 21 1 22 1 -178.839 -0.3801 0.4607 -179.4242 96.6814 -82.3993 -146.0708 34.8484 -25.373 155.5462 97.0341 -81.8842 -22.4783 158.6033 -142.2552 38.8264 -9.0105 170.0427 -133.9925 45.0606 113.8432 -67.1037 177.8423 57.2261 -61.8818 -59.4091 -180.0253 60.8667 56.9903 -63.6259 177.2661 4.9567 -173.167 -176.1513 5.7251 0.2189 -177.347 178.4604 0.8945 0.1318 -179.6953 177.6618 -2.1653 -0.4304 179.4414 179.3977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.16009999999994 AuxInfo=1/0/N:9,5,11,10,12,4,6,7,8,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.1,11.1/rA:22SO1O1CCC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s2s4s5;s3s4;s1s7;s5;s8;s10;s1s11;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.213264 0.000000 2.969563 4.375730 0.000000 4.130716 2.373576 2.378507 0.000000 5.455126 2.410617 3.649839 2.556589 0.000000 4.798774 1.208261 3.386027 1.521789 1.509360 0.000000 2.742897 3.337016 1.212505 1.517111 3.217205 2.520857 0.000000 1.732163 3.540820 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74104 1.22735 0.97763 1.00709 1.09811 0.82666 1.79561 1.80162 1.80021 0.21062 0.20981 0.20927 0.67219 0.74768 0.74031 0.41743 0.64998 0.48045 1.13245 0.85921 0.97398 0.84423 1.19421 1.10403 1.10789 0.39794 0.37322 0.19497 1.13245 0.85920 0.97481 0.84003 1.21427 1.10548 1.08368 0.40625 0.36511 0.19231 1.17420 0.81406 0.72628 0.70637 0.89358 0.88935 0.93475 0.16022 0.15581 0.17401 1.17422 0.81420 0.72616 0.62674 0.89168 0.89195 0.91291 0.13857 0.13491 0.17120 1.17461 0.81384 0.79631 0.33626 0.83271 0.76588 0.87539 0.06383 0.07858 0.00841 1.17451 0.81383 0.79234 0.26772 0.85132 0.78969 0.87344 0.00467 0.06811 0.08094 1.17429 0.81387 0.74361 0.67893 0.86845 0.85781 0.92776 0.06622 0.20836 -0.01509 1.17420 0.81439 0.72469 0.67932 0.92004 0.89808 0.90809 0.22032 0.17826 0.17123 1.17437 0.81398 0.75454 0.55935 0.88500 0.81634 0.92233 0.11210 0.19042 0.05087 1.17438 0.81415 0.75756 0.45530 0.86580 0.82058 0.94375 0.06632 0.15499 0.11449 1.17436 0.81414 0.76292 0.62430 0.92060 0.85992 0.86147 0.22224 0.26292 0.03425 0.50222 0.24917 0.50232 0.23522 0.50624 0.23673 0.50409 0.25678 0.51389 0.26514 0.50921 0.25156 0.51225 0.26287 0.50758 0.18553 0.51537 0.22694 0.51007 0.20799 0.2203 0.1397 -1.3197 1.3452 -65.6234 -74.9623 -89.6877 3.9111 -7.0249 -1.9183 11.1344 1.7955 -12.9299 3.9111 -7.0249 -1.9183 -11.1774 93.5074 -113.0545 -8.2129 47.6895 -21.8307 4.2840 45.1255 -18.7141 6.8651 -2155.7566 -513.4753 -844.8109 -71.2946 -132.8366 -148.1892 35.1793 -122.0174 67.4185 -463.2124 -514.4407 -224.6908 2.0456 -43.4285 -61.8416 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16009999999994 AuxInfo=1/0/N:9,5,11,10,12,4,6,7,8,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.1,11.1/rA:22SO1O1CCC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s2s4s5;s3s4;s1s7;s5;s8;s10;s1s11;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.285597 0.000000 3.073353 4.325099 0.000000 4.251617 2.440590 2.444526 0.000000 5.753838 2.453113 3.610181 2.600836 0.000000 4.961283 1.258926 3.337478 1.544800 1.523584 0.000000 2.832107 3.331654 1.269330 1.545147 3.323413 2.542273 0.000000 1.815479 3.605702 2.399499 2.569903 4.336290 3.298611 1.465197 0.000000 6.646145 2.872337 4.893221 3.966225 1.537657 2.568716 4.581613 5.332676 0.000000 2.660791 3.332952 3.722551 3.087487 4.823557 3.519763 2.596054 1.399658 5.613825 0.000000 2.652125 4.565567 4.749291 4.503312 6.116887 4.879472 3.798567 2.370452 6.761699 1.433695 0.000000 1.783147 5.494802 4.595536 5.057892 6.619409 5.572795 3.964578 2.537311 7.318205 2.356445 1.391899 0.000000 4.938346 3.269058 2.530122 1.102677 2.705724 2.184027 2.135627 3.429411 4.217735 4.120063 5.511435 5.952722 0.000000 4.487577 2.582413 3.269870 1.101503 3.484084 2.165165 2.194675 2.733441 4.723286 2.837312 4.231576 4.986495 1.807435 0.000000 5.246079 3.208454 2.881480 2.722537 1.109516 2.141353 2.955877 4.079862 2.206864 4.855799 6.080620 6.350344 2.717691 3.776677 0.000000 6.521864 3.098714 4.057142 2.878436 1.111354 2.133220 3.864978 5.046597 2.192701 5.560792 6.926355 7.457544 2.589225 3.681513 1.758337 0.000000 7.383999 3.958677 5.408145 4.776515 2.185010 3.516243 5.319477 6.188644 1.104077 6.603688 7.740851 8.194612 4.838127 5.619906 2.553064 2.520127 0.000000 7.300848 2.762303 5.676597 4.318887 2.189399 2.822403 5.182500 5.844447 1.103213 5.897461 7.052583 7.784971 4.612510 4.871960 3.122021 2.568081 1.793324 0.000000 6.206997 2.927543 4.913641 4.244332 2.190174 2.858397 4.565840 5.060975 1.103812 5.275538 6.260308 6.760150 4.705842 4.980295 2.568477 3.113102 1.790613 1.776990 0.000000 3.715705 2.616075 4.183213 2.846074 4.511712 3.061472 2.935623 2.190925 5.241426 1.093023 2.234985 3.388096 3.915008 2.374193 4.790082 5.168622 6.294490 5.336036 5.013668 0.000000 3.704341 4.993786 5.795092 5.286800 6.830165 5.528123 4.777773 3.400126 7.346362 2.233452 1.092140 2.190097 6.329121 4.877457 6.917114 7.638178 8.369744 7.507358 6.812377 2.649321 0.000000 2.500172 6.525613 5.513669 6.139658 7.643224 6.638027 4.995326 3.599468 8.278868 3.410318 2.236427 1.089263 7.014814 6.062935 7.331993 8.506943 9.131015 8.761034 7.651802 4.399571 2.665674 0.000000 1.4931871 0.4606693 0.4051387 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= 144 144 144 144 144 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 23286 LenC2= 4310 LenP2D= 14551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.80D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 144 144 144 144 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -896.347090898032 -896.317890194032 0.029200703999 -896.625575556037 -0.307685362005 -896.672590733761 -0.047015177724 -896.701921010310 -0.029330276549 -896.707697736090 -0.005776725779 -896.708073635303 -0.000375899214 -896.708129513569 -0.000055878265 -896.708136566335 -0.000007052766 -896.708272986452 -0.000136420117 -896.708273056589 -0.000000070137 -896.708273039906 0.000000016683 -896.708273169775 -0.000000129869 -896.708273179415 -0.000000009640 -896.708273180151 -0.000000000736 -896.708273180211 -0.000000000061 -896.708273180210 0.000000000002 -896.708273180216 -0.000000000006 -896.708273180 18 8.941785994878e+02 -3.643042462373e+03 1.085379947159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.66844199e-02 5.49531242e-02 -5.19190532e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.018307481 0.020395522 0.052009251 0.006344315 -0.001477594 -0.077287376 -0.006350077 0.018431974 0.080868198 0.000303509 -0.026598287 -0.000147059 -0.006471042 0.007998667 0.006852436 -0.007417510 -0.003797443 0.066793693 0.004347449 -0.016469416 -0.060756165 -0.014903403 -0.010022221 -0.000220786 -0.005862741 0.004056484 -0.006640912 0.005468772 -0.002509226 -0.027857445 -0.013346556 -0.011159237 -0.020290934 0.010223774 0.005710572 -0.006707095 0.001771642 0.008051402 0.000950063 -0.001332492 0.006161240 -0.002159082 0.001086945 -0.004021527 -0.001712203 0.002207558 -0.001351771 -0.000664604 -0.004269893 0.002435062 0.002882536 -0.000589776 -0.001780208 -0.001751021 0.003710021 0.002729736 -0.000449313 -0.002256978 -0.001927516 -0.000025445 0.003530820 0.001510707 -0.005894863 0.005498183 0.003633079 0.002208127 0.080868198 0.020669967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -896.726342151000 -896.726362189320 -0.000020038320 -896.726362127598 0.000000061722 -896.726362233713 -0.000000106115 -896.726362264485 -0.000000030772 -896.726362266724 -0.000000002240 -896.726362266983 -0.000000000259 -896.726362267045 -0.000000000063 -896.726362267062 -0.000000000017 -896.726362267 9 8.932598135122e+02 -3.603790439858e+03 1.066390633341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.134857 -18.771323 -18.764633 -10.008719 -10.005369 -9.952852 -9.951936 -9.934373 -9.930836 -9.923831 -9.915285 -9.889188 -7.736002 -5.757709 -5.752912 -5.748000 -0.967418 -0.959000 -0.824233 -0.732780 -0.706760 -0.691335 -0.675300 -0.596517 -0.570432 -0.522542 -0.493967 -0.483474 -0.461675 -0.435446 -0.419737 -0.410464 -0.397803 -0.384442 -0.371512 -0.367400 -0.358301 -0.353994 -0.334163 -0.331261 -0.323669 -0.322709 -0.320804 -0.305891 -0.245663 -0.232300 -0.223132 -0.211125 -0.114842 -0.074645 -0.029291 -0.009082 0.023542 0.038506 0.080753 0.088676 0.107166 0.115094 0.123927 0.126924 0.137950 0.147038 0.151971 0.164304 0.173749 0.186036 0.191974 0.196329 0.208621 0.223248 0.235802 0.246087 0.253412 0.270024 0.276884 0.280103 0.289552 0.293961 0.304509 0.323315 0.329739 0.354109 0.355856 0.369285 0.370551 0.378148 0.390637 0.411168 0.426016 0.429435 0.436818 0.458626 0.466935 0.477142 0.487076 0.496945 0.511512 0.521915 0.580614 0.584545 0.588918 0.600479 0.623975 0.632184 0.684412 0.738488 0.748936 0.763082 0.809754 0.830789 0.848277 0.865675 0.877704 0.894415 0.908252 0.920350 0.984467 0.991202 1.013508 1.042466 1.078007 1.096141 1.106348 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1.702531 1.571359 1.510661 2.239860 2.221406 2.158787 1.878615 2.320909 2.665663 2.409415 2.173641 1.980672 2.194213 3.097370 2.822085 1.926970 2.454588 2.466912 2.264944 2.531471 2.520057 1.877257 2.516225 2.543299 2.522334 2.474752 2.700938 2.688673 2.785647 2.747358 2.870101 2.931217 3.011912 2.886588 3.010052 2.978350 2.930421 2.593210 2.615141 2.632680 2.799396 2.771965 2.608740 2.835095 2.723842 2.680159 2.716779 2.860775 5.102891 5.151396 13.837315 13.889763 13.872230 29.783213 57.411711 57.406829 57.411263 57.402415 57.400637 57.387593 57.393623 57.381529 57.386662 105.845611 105.843820 495.264893 8.932598135122D+02 PT1181.200S 2018-02-13T16:05:23.000+01:00 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 S O O C C C C C C C C C H H H H H H H H H H 0.386952 -0.182122 -0.173599 -0.628623 -0.482548 0.254186 0.283426 -0.324202 -0.688603 -0.279307 -0.167302 -0.537109 0.248612 0.262465 0.257032 0.239123 0.220974 0.239237 0.224883 0.306887 0.257690 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74109 1.22728 0.97861 1.00663 1.10295 0.84900 1.79440 1.80165 1.79857 0.21101 0.21007 0.20988 0.65298 0.74348 0.71367 0.43281 0.68107 0.50812 1.13255 0.85914 0.97798 0.86488 1.22635 1.07257 1.06498 0.41574 0.37840 0.21593 1.13256 0.85913 0.97809 0.86493 1.22923 1.09007 1.03973 0.42358 0.37068 0.22615 1.17424 0.81408 0.72721 0.71213 0.88855 0.88238 0.92985 0.15812 0.15289 0.17332 1.17425 0.81421 0.72683 0.63152 0.87487 0.89765 0.91095 0.11276 0.14863 0.17940 1.17473 0.81386 0.79730 0.36265 0.84601 0.72763 0.84819 0.05858 0.10965 0.01349 1.17462 0.81386 0.78890 0.32759 0.85144 0.77250 0.84196 0.00118 0.08618 0.07437 1.17442 0.81389 0.74098 0.70091 0.85405 0.83254 0.89933 0.05156 0.20530 -0.00189 1.17423 0.81440 0.72455 0.68633 0.90569 0.89724 0.90793 0.20312 0.18565 0.17402 1.17442 0.81402 0.75789 0.56327 0.88363 0.81356 0.90466 0.09310 0.19854 0.04524 1.17441 0.81419 0.75826 0.46656 0.86987 0.81685 0.92611 0.06742 0.14785 0.10453 1.17447 0.81414 0.76205 0.64539 0.90354 0.84498 0.83609 0.21959 0.25745 0.05429 0.50537 0.24589 0.50723 0.23217 0.50498 0.23019 0.50502 0.25959 0.51025 0.27443 0.50842 0.25950 0.50897 0.26342 0.50620 0.19907 0.51008 0.23598 0.50668 0.22151 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 S O O C C C C C C C C C H H H H H H H H H H 0.336744 -0.208524 -0.214146 -0.612777 -0.471078 0.247923 0.267407 -0.271105 -0.673152 -0.248331 -0.146027 -0.511987 0.248742 0.260607 0.264827 0.235386 0.215316 0.232083 0.227613 0.294726 0.253942 0.271810 0.00000 2.75727858e-01 -2.55377425e-01 -5.22364564e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7008 -0.6491 -1.3277 1.6356 -63.5299 -74.1941 -89.8448 4.4571 -7.2294 -0.7214 12.3264 1.6621 -13.9885 4.4571 -7.2294 -0.7214 -13.2027 80.5522 -106.7707 -14.0243 43.3862 -24.2705 5.0760 35.3426 -21.6041 7.0855 -2458.0858 -443.2831 -823.1089 -42.3897 -144.2473 -127.3677 11.2960 -121.2955 30.3970 -512.4593 -565.3698 -201.0698 2.9200 -38.6893 -56.0562 0 -896.7263623 8.101E-9 2.209E-5 9.1643448,1.2357602,-10.4001049,3.3137293,-5.3749086,-0.5363242 C01 [X(C9H10O2S1)] 0.2757279 -0.2553774 -0.5223646 @ 0.000010678 0.000002716 0.000031755 0.000001449 0.000009578 -0.000005159 0.000002493 -0.000025434 0.000009682 -0.000016756 0.000073144 0.000014558 -0.000002431 -0.000042485 -0.000030764 0.000020362 -0.000008122 0.000031015 0.000034869 -0.000010236 -0.000058530 -0.000062522 0.000004612 -0.000022968 0.000001940 0.000004620 0.000019823 0.000042174 -0.000013724 0.000023538 -0.000036607 0.000022144 0.000008948 0.000017702 -0.000008783 -0.000045124 0.000016682 -0.000021410 -0.000005418 0.000002804 -0.000022323 -0.000015774 -0.000001985 -0.000001723 0.000005184 -0.000000769 -0.000000309 0.000009813 0.000001232 -0.000006381 0.000004854 -0.000003254 0.000002117 0.000009859 -0.000010410 -0.000009723 0.000011569 -0.000001388 0.000018252 -0.000010282 0.000001235 0.000021704 0.000000413 -0.000017499 0.000011763 0.000013008 172.16009999999994 AuxInfo=1/0/N:9,5,11,10,12,4,6,7,8,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.1,11.1/rA:22SO1O1CCC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s2s4s5;s3s4;s1s7;s5;s8;s10;s1s11;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000255135 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.16009999999994 0 1 AuxInfo=1/0/N:9,5,11,10,12,4,6,7,8,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.1,11.1/rA:22SO1O1CCC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s2s4s5;s3s4;s1s7;s5;s8;s10;s1s11;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24329.inp" -scrdir="/scratch/" chk=000255135-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 000255135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000152 0.000044 0.040029 0.013339 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.476021e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 747.4136031587 148 340 148 48 48 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 22 22 22 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 0 172.16009999999994 AuxInfo=1/0/N:9,5,11,10,12,4,6,7,8,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.1,11.1/rA:22SO1O1CCC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s2s4s5;s3s4;s1s7;s5;s8;s10;s1s11;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.285598 0.000000 3.073353 4.325099 0.000000 4.251617 2.440591 2.444525 0.000000 5.753839 2.453113 3.610181 2.600836 0.000000 4.961284 1.258927 3.337478 1.544800 1.523583 0.000000 2.832107 3.331655 1.269329 1.545147 3.323413 2.542273 0.000000 1.815480 3.605702 2.399499 2.569903 4.336289 3.298611 1.465197 0.000000 6.646145 2.872337 4.893221 3.966225 1.537657 2.568715 4.581613 5.332675 0.000000 2.660791 3.332952 3.722551 3.087486 4.823556 3.519763 2.596054 1.399658 5.613825 0.000000 2.652125 4.565567 4.749291 4.503312 6.116886 4.879472 3.798567 2.370452 6.761698 1.433695 0.000000 1.783147 5.494802 4.595537 5.057892 6.619409 5.572796 3.964578 2.537312 7.318204 2.356446 1.391899 0.000000 4.938347 3.269058 2.530122 1.102677 2.705724 2.184027 2.135627 3.429411 4.217735 4.120063 5.511435 5.952722 0.000000 4.487578 2.582413 3.269869 1.101503 3.484083 2.165165 2.194675 2.733441 4.723285 2.837312 4.231576 4.986495 1.807435 0.000000 5.246079 3.208454 2.881480 2.722536 1.109517 2.141353 2.955877 4.079862 2.206864 4.855799 6.080620 6.350344 2.717690 3.776677 0.000000 6.521865 3.098714 4.057141 2.878436 1.111354 2.133220 3.864978 5.046596 2.192702 5.560792 6.926355 7.457544 2.589224 3.681512 1.758337 0.000000 7.383999 3.958677 5.408144 4.776515 2.185010 3.516242 5.319477 6.188643 1.104077 6.603687 7.740851 8.194612 4.838126 5.619906 2.553064 2.520127 0.000000 7.300848 2.762303 5.676596 4.318887 2.189399 2.822403 5.182500 5.844447 1.103213 5.897460 7.052582 7.784971 4.612510 4.871959 3.122021 2.568081 1.793323 0.000000 6.206997 2.927543 4.913641 4.244332 2.190175 2.858396 4.565840 5.060975 1.103812 5.275538 6.260308 6.760150 4.705842 4.980295 2.568478 3.113103 1.790613 1.776990 0.000000 3.715706 2.616075 4.183213 2.846074 4.511712 3.061473 2.935624 2.190926 5.241425 1.093023 2.234986 3.388096 3.915008 2.374193 4.790082 5.168622 6.294489 5.336035 5.013667 0.000000 3.704341 4.993786 5.795092 5.286800 6.830165 5.528123 4.777773 3.400126 7.346362 2.233452 1.092140 2.190097 6.329121 4.877457 6.917114 7.638178 8.369743 7.507358 6.812377 2.649321 0.000000 2.500172 6.525613 5.513669 6.139657 7.643223 6.638027 4.995326 3.599469 8.278867 3.410318 2.236427 1.089263 7.014815 6.062935 7.331993 8.506943 9.131015 8.761033 7.651802 4.399571 2.665675 0.000000 C9H10O2S 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 0 172.16009999999994 AuxInfo=1/0/N:9,5,11,10,12,4,6,7,8,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.1,11.1/rA:22SO1O1CCC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s2s4s5;s3s4;s1s7;s5;s8;s10;s1s11;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.4931869 0.4606693 0.4051387 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= 4656 NPrTT= 23286 LenC2= 4310 LenP2D= 14551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.80D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -896.361775964932 -896.253499886617 0.108276078314 -896.610670885141 -0.357170998524 -896.645467299739 -0.034796414598 -896.713572326189 -0.068105026450 -896.723848328799 -0.010276002610 -896.726079766870 -0.002231438071 -896.726260600276 -0.000180833406 -896.726289299147 -0.000028698871 -896.726290331121 -0.000001031973 -896.726358995714 -0.000068664594 -896.726359191289 -0.000000195575 -896.726359179282 0.000000012008 -896.726359196335 -0.000000017053 -896.726359197110 -0.000000000775 -896.726359197229 -0.000000000119 -896.726359197264 -0.000000000035 -896.726359197277 -0.000000000013 -896.726359197 18 8.932597694590e+02 -3.603790311212e+03 1.066390579397e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452395. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.96D-15 1.45D-09 XBig12= 3.78D+02 1.28D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.96D-15 1.45D-09 XBig12= 1.49D+02 2.40D+00. 66 vectors produced by pass 2 Test12= 6.96D-15 1.45D-09 XBig12= 5.93D-01 7.17D-02. 66 vectors produced by pass 3 Test12= 6.96D-15 1.45D-09 XBig12= 4.46D-04 1.72D-03. 46 vectors produced by pass 4 Test12= 6.96D-15 1.45D-09 XBig12= 5.15D-08 1.95D-05. 6 vectors produced by pass 5 Test12= 6.96D-15 1.45D-09 XBig12= 5.03D-12 2.18D-07. 2 vectors produced by pass 6 Test12= 6.96D-15 1.45D-09 XBig12= 1.28D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 318 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.734 11.836 125.579 -14.570 4.879 77.096 261.068 35.968 335.472 -47.055 24.273 129.536 (Enter /mnt/data/applications/G09/g09/l716.exe) PT761.100S 2018-02-13T16:08:39.000+01:00 -88.13485 -18.77133 -18.76463 -10.00872 -10.00537 -9.95285 -9.95193 -9.93438 -9.93084 -9.92383 -9.91529 -9.88919 -7.73600 -5.75771 -5.75291 -5.74800 -0.96742 -0.95900 -0.82423 -0.73278 -0.70676 -0.69134 -0.67530 -0.59652 -0.57043 -0.52254 -0.49397 -0.48347 -0.46167 -0.43545 -0.41974 -0.41046 -0.39780 -0.38444 -0.37151 -0.36740 -0.35830 -0.35399 -0.33416 -0.33126 -0.32367 -0.32271 -0.32080 -0.30589 -0.24566 -0.23230 -0.22314 -0.21113 -0.11484 -0.07464 -0.02929 -0.00909 0.02354 0.03851 0.08076 0.08867 0.10717 0.11508 0.12392 0.12692 0.13794 0.14703 0.15197 0.16430 0.17375 0.18604 0.19197 0.19633 0.20862 0.22323 0.23581 0.24608 0.25343 0.27003 0.27690 0.28010 0.28955 0.29395 0.30450 0.32329 0.32975 0.35413 0.35585 0.36930 0.37054 0.37816 0.39063 0.41114 0.42603 0.42942 0.43679 0.45861 0.46693 0.47711 0.48709 0.49691 0.51153 0.52190 0.58063 0.58454 0.58892 0.60048 0.62398 0.63218 0.68441 0.73847 0.74891 0.76306 0.80978 0.83078 0.84827 0.86568 0.87772 0.89441 0.90824 0.92037 0.98444 0.99120 1.01352 1.04246 1.07799 1.09614 1.10633 1.11794 1.13421 1.14795 1.23323 1.28745 1.34285 1.36619 1.63947 1.67662 5.07362 5.10386 5.21182 7.40896 22.31006 22.43009 22.46332 22.54538 22.56815 22.61419 22.63356 22.65270 22.70916 41.51562 41.53598 191.66713 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 S O O C C C C C C C C C H H H H H H H H H H 0.336768 -0.208501 -0.214139 -0.612651 -0.471162 0.247867 0.267378 -0.271087 -0.673116 -0.248338 -0.146020 -0.511960 0.248712 0.260605 0.264857 0.235376 0.215314 0.232064 0.227591 0.294709 0.253932 0.271800 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O C C C C C C C C C 0.336768 -0.208501 -0.214139 -0.103333 0.029071 0.247867 0.267378 -0.271087 0.001854 0.046370 0.107912 -0.240160 0.00000 -1.87884729e-01 -5.46641089e-01 -2.82805899e-01 1.53733529e+02 1.18362405e+01 1.25579319e+02 -1.45697932e+01 4.87881581e+00 7.70957384e+01 -8.6684 -7.0850 0.0006 0.0026 0.0028 7.9718 30.5013 41.7956 61.4988 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4449 41.7763 61.4906 72.8477 127.3247 163.8430 170.8559 190.1377 231.0619 307.5550 402.2819 422.2829 447.6880 494.2725 536.2719 568.0970 599.6156 642.1685 690.6001 705.7113 726.8961 760.6825 813.9361 828.3347 851.9535 913.4219 927.5470 944.1119 1003.2037 1049.0719 1065.8267 1071.0546 1092.3030 1103.9789 1170.8530 1219.6964 1228.7009 1255.0335 1280.8969 1340.4477 1346.0081 1396.4817 1430.9680 1450.4955 1453.0114 1470.6312 1479.3664 1519.3412 1571.2496 1629.2341 2964.2913 2998.7661 3008.8768 3037.0902 3095.6412 3100.8016 3114.3632 3173.7467 3190.6055 3232.5910 4.7915 4.4921 5.2683 2.2290 4.7407 4.7067 2.6866 1.6619 3.6132 6.1405 2.5734 5.8875 5.3561 3.6196 3.8103 3.1115 3.3365 7.2929 5.2498 4.1117 1.1819 2.1029 2.3805 3.2297 1.4012 3.0188 1.5221 2.4632 1.8157 1.8235 1.6940 1.7413 1.2226 1.9098 1.8866 1.2768 1.4940 1.3085 2.4373 1.9461 2.3459 1.2100 1.0979 2.3414 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