Gaussian 09 GINC-KIMIK2069 CBGUSER 000198579 EM64L-G09RevD.01 3-Nov-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 198.17749999999995 0 1 AuxInfo=1/0/N:11,13,10,14,7,6,9,8,5,12,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.2/rA:23SOON2CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s2s5;s3s5;s3;;s8s9;s8;s1s9;s11s12;s4s9;s5;s6;s6;s7;s7;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25459.inp" -scrdir="/scratch/" chk=000198579.chk nprocshared=4 mem=3GB #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 000198579 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 11 12 13 14 4 12 5 6 7 8 14 6 7 15 16 17 18 19 10 11 10 12 14 20 13 21 13 22 23 1.7379 1.7471 1.4609 1.4645 1.459 1.3772 1.3058 1.5017 1.5135 1.0993 1.0872 1.0885 1.107 1.1036 1.4072 1.4098 1.3916 1.4192 1.4746 1.0871 1.3957 1.0857 1.391 1.0901 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 1 2 2 6 6 7 2 2 5 5 16 3 3 3 5 5 18 3 3 10 10 10 12 8 8 9 8 8 13 1 1 9 11 11 12 4 4 9 1 3 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 12 8 14 7 15 7 15 15 16 17 16 17 17 5 18 19 18 19 19 10 11 11 12 14 14 9 20 20 13 21 21 9 13 13 12 22 22 9 23 23 94.176 118.1883 110.4829 114.5176 114.268 120.6677 120.8242 114.5282 114.2792 114.351 121.2948 120.6218 114.3373 102.507 109.6025 108.5785 111.4348 113.2698 111.0437 112.2377 125.0158 122.7463 120.5063 128.8881 110.6056 117.1127 120.4438 122.4434 119.3514 121.1133 119.5351 108.6757 129.6844 121.6398 118.6434 120.2941 121.0624 116.0598 122.2566 121.6836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 8 8 8 7 7 1 1 7 7 15 15 2 2 2 6 6 6 15 15 15 3 3 11 11 3 3 10 10 12 12 14 14 10 10 14 14 10 10 12 12 8 8 21 21 1 1 9 9 1 1 1 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 4 12 12 7 7 7 8 8 14 14 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 14 9 13 5 18 19 10 11 9 23 16 17 16 17 3 18 19 3 18 19 3 18 19 9 20 9 20 13 21 13 21 8 20 8 20 1 13 1 13 4 23 4 23 12 22 12 22 11 22 11 22 -0.0208 0.0046 179.9648 -176.14 -57.6925 63.7626 179.8406 -0.3395 0.0313 -179.9531 -0.7218 156.2397 -157.0515 -0.09 140.2325 23.0859 -102.9828 -152.3013 90.552 -35.5166 5.4293 -111.7173 122.214 179.7845 -0.3082 -0.0402 179.8671 -179.7927 0.403 0.0091 -179.7952 0.0048 -179.9006 -179.9759 0.1188 -179.9731 0.0629 0.0108 -179.9532 179.9539 -0.0616 -0.0283 179.9562 0.0576 -179.9291 179.865 -0.1217 179.9506 -0.0628 -0.0937 179.8929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 138 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 4993 LenP2D= 16822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.12D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00390 0.01365 0.01534 0.01670 0.01844 0.01894 0.02014 0.02038 0.02064 0.02113 0.02156 0.02178 0.02281 0.03023 0.04197 0.04616 0.05667 0.06099 0.08996 0.11327 0.12946 0.13733 0.14363 0.15917 0.15981 0.16008 0.16091 0.16154 0.16331 0.20509 0.21859 0.22553 0.23679 0.23941 0.24628 0.25447 0.26280 0.27345 0.29450 0.31692 0.32849 0.33089 0.33190 0.33645 0.33757 0.34191 0.34614 0.34836 0.35135 0.35180 0.35284 0.35503 0.37140 0.38513 0.39549 0.42159 0.44714 0.45858 0.46727 0.48577 0.53284 0.61801 RFO step: Lambda=-1.03340563D-07. 1 2 3 0.00191822 0.00000589 0.00000000 0.00000143 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 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 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 3.46529 3.42101 2.85338 2.86217 2.78389 2.65713 2.52833 2.82620 2.85815 2.07286 2.07304 2.07093 2.09581 2.09472 2.66238 2.69700 2.67316 2.70680 2.74757 2.06735 2.66509 2.06672 2.66168 2.06756 2.06993 1.60339 2.05345 1.89211 1.98441 1.99584 2.11256 2.07285 2.01961 2.00140 2.00322 2.08006 2.08365 2.02641 1.85690 1.92088 1.93350 1.92713 1.92379 1.90159 2.01350 2.16130 2.10838 2.09706 2.25043 1.93569 2.07517 2.08547 2.12254 2.10237 2.10682 2.07399 1.91720 2.25819 2.10780 2.07559 2.08990 2.11769 2.07638 2.03572 2.17108 0.00041 -0.00038 3.14141 -3.10144 -1.01338 1.09074 3.11348 -0.03022 -0.00035 3.14158 0.03336 2.70768 -2.67615 -0.00183 -2.86348 1.33570 -0.76618 -1.66429 2.53490 0.43301 1.05766 -1.02634 -3.12823 3.13948 -0.00285 -0.00007 3.14078 -3.13983 -0.00037 -0.00045 3.13901 0.00068 -3.14016 3.14123 0.00040 3.14099 -0.00078 0.00026 -3.14151 -3.14057 0.00066 0.00006 3.14129 0.00035 3.14149 -3.13915 0.00200 -3.14155 0.00050 0.00026 -3.14088 0.00008 0.00003 -0.00003 -0.00001 0.00003 0.00002 -0.00004 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00003 -0.00004 0.00007 -0.00003 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00007 -0.00001 -0.00003 -0.00004 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00009 -0.00007 -0.00002 0.00008 0.00003 -0.00002 0.00001 -0.00013 0.00005 0.00005 0.00001 -0.00002 0.00003 -0.00001 0.00005 -0.00005 0.00006 0.00005 0.00002 -0.00003 0.00003 0.00009 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00005 0.00016 -0.00009 -0.00003 -0.00007 0.00007 0.00003 -0.00006 0.00003 0.00010 0.00000 0.00011 -0.00018 0.00004 -0.00006 0.00005 -0.00003 -0.00002 0.00005 0.00004 -0.00008 -0.00001 -0.00005 0.00006 0.00005 -0.00003 -0.00002 0.00007 -0.00004 -0.00004 -0.00003 0.00000 0.00004 0.00003 0.00005 -0.00009 -0.00031 0.00020 0.00015 0.00129 0.00114 0.00113 -0.00134 -0.00147 0.00035 0.00008 -0.00004 -0.00002 -0.00013 -0.00011 -0.00123 -0.00119 -0.00103 -0.00119 -0.00115 -0.00099 -0.00113 -0.00108 -0.00092 -0.00010 -0.00014 0.00003 -0.00001 0.00011 0.00006 -0.00003 -0.00008 -0.00001 0.00003 -0.00003 0.00002 -0.00007 -0.00002 -0.00006 -0.00001 -0.00018 0.00011 -0.00020 0.00009 0.00000 0.00004 0.00005 0.00009 0.00009 0.00005 0.00003 -0.00001 0.00039 0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00005 -0.00008 0.00003 -0.00002 -0.00005 0.00000 0.00008 -0.00005 -0.00004 0.00002 0.00001 0.00001 -0.00007 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00004 -0.00005 -0.00007 -0.00017 0.00014 -0.00006 0.00017 -0.00008 0.00023 -0.00009 0.00000 -0.00004 -0.00004 0.00018 -0.00005 -0.00011 0.00000 -0.00003 0.00002 -0.00001 0.00009 -0.00008 -0.00002 -0.00006 0.00008 0.00009 -0.00004 -0.00005 0.00002 0.00000 -0.00002 -0.00001 0.00007 -0.00006 0.00006 -0.00002 -0.00004 0.00004 -0.00009 0.00005 0.00015 -0.00019 -0.00016 0.00189 0.00196 0.00188 -0.00210 -0.00222 -0.00007 -0.00015 0.00047 0.00027 0.00040 0.00020 0.00198 0.00193 0.00193 0.00191 0.00186 0.00187 0.00203 0.00199 0.00199 -0.00015 -0.00017 -0.00004 -0.00006 0.00014 0.00007 0.00002 -0.00005 0.00002 0.00004 -0.00014 -0.00011 0.00005 0.00002 0.00018 0.00015 0.00007 0.00016 -0.00007 0.00002 0.00003 -0.00008 0.00009 -0.00001 -0.00008 0.00003 -0.00005 0.00006 0.00045 -0.00008 -0.00007 0.00000 0.00004 0.00005 -0.00007 -0.00006 -0.00011 0.00003 0.00000 0.00001 0.00005 -0.00002 -0.00005 0.00007 -0.00004 0.00007 -0.00002 0.00002 -0.00005 0.00001 0.00008 -0.00001 0.00002 -0.00006 -0.00006 -0.00008 -0.00018 0.00010 0.00010 0.00008 -0.00010 0.00016 -0.00003 0.00003 -0.00009 -0.00002 0.00028 -0.00005 -0.00001 -0.00018 0.00001 -0.00004 0.00004 0.00006 -0.00010 0.00003 -0.00003 0.00000 0.00008 -0.00008 0.00000 0.00006 -0.00003 -0.00004 0.00006 0.00003 -0.00010 0.00002 -0.00002 0.00000 0.00007 -0.00003 -0.00004 -0.00016 0.00002 -0.00001 0.00318 0.00310 0.00300 -0.00344 -0.00369 0.00028 -0.00007 0.00043 0.00025 0.00027 0.00010 0.00075 0.00074 0.00091 0.00072 0.00071 0.00088 0.00091 0.00091 0.00107 -0.00025 -0.00031 -0.00001 -0.00007 0.00025 0.00013 -0.00002 -0.00014 0.00001 0.00008 -0.00016 -0.00010 -0.00003 0.00000 0.00012 0.00015 -0.00011 0.00027 -0.00027 0.00011 0.00003 -0.00005 0.00015 0.00007 0.00001 0.00008 -0.00002 0.00006 3.46574 3.42093 2.85331 2.86217 2.78394 2.65719 2.52826 2.82614 2.85804 2.07289 2.07304 2.07094 2.09587 2.09470 2.66233 2.69707 2.67312 2.70687 2.74754 2.06737 2.66504 2.06673 2.66177 2.06754 2.06995 1.60334 2.05339 1.89203 1.98423 1.99594 2.11266 2.07292 2.01951 2.00155 2.00320 2.08009 2.08356 2.02639 1.85717 1.92083 1.93349 1.92695 1.92380 1.90155 2.01354 2.16136 2.10828 2.09709 2.25041 1.93569 2.07526 2.08539 2.12254 2.10243 2.10680 2.07395 1.91726 2.25822 2.10770 2.07561 2.08988 2.11769 2.07645 2.03569 2.17104 0.00024 -0.00036 3.14140 -3.09826 -1.01028 1.09374 3.11004 -0.03391 -0.00007 3.14151 0.03379 2.70793 -2.67588 -0.00174 -2.86274 1.33645 -0.76528 -1.66357 2.53561 0.43389 1.05857 -1.02543 -3.12716 3.13923 -0.00317 -0.00008 3.14071 -3.13958 -0.00024 -0.00046 3.13887 0.00069 -3.14008 3.14107 0.00030 3.14096 -0.00078 0.00038 -3.14136 -3.14068 0.00093 -0.00021 3.14140 0.00038 3.14145 -3.13900 0.00207 -3.14154 0.00059 0.00024 -3.14082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000020 0.008653 0.001917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.191643e-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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 11 12 13 14 4 12 5 6 7 8 14 6 7 15 16 17 18 19 10 11 10 12 14 20 13 21 13 22 23 1.8338 1.8103 1.5099 1.5146 1.4732 1.4061 1.3379 1.4956 1.5125 1.0969 1.097 1.0959 1.1091 1.1085 1.4089 1.4272 1.4146 1.4324 1.4539 1.094 1.4103 1.0937 1.4085 1.0941 1.0954 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 7 1 2 2 6 6 7 2 2 5 5 16 3 3 3 5 5 18 3 3 10 10 10 12 8 8 9 8 8 13 1 1 9 11 11 12 4 4 9 1 3 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 12 8 14 7 15 7 15 15 16 17 16 17 17 5 18 19 18 19 19 10 11 11 12 14 14 9 20 20 13 21 21 9 13 13 12 22 22 9 23 23 91.8677 117.654 108.4098 113.6982 114.3534 121.0408 118.7654 115.7153 114.6715 114.7762 119.1784 119.3842 116.1045 106.3923 110.0584 110.7811 110.4164 110.225 108.9533 115.3651 123.8336 120.8012 120.1527 128.9402 110.9071 118.8987 119.4887 121.6126 120.4568 120.7122 118.8309 109.8475 129.3846 120.7679 118.9227 119.7424 121.3349 118.968 116.6383 124.3937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 4 4 8 8 8 7 7 1 1 7 7 15 15 2 2 2 6 6 6 15 15 15 3 3 11 11 3 3 10 10 12 12 14 14 10 10 14 14 10 10 12 12 8 8 21 21 1 1 9 1 1 1 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 4 12 12 7 7 7 8 8 14 14 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 14 9 13 5 18 19 10 11 9 23 16 17 16 17 3 18 19 3 18 19 3 18 19 9 20 9 20 13 21 13 21 8 20 8 20 1 13 1 13 4 23 4 23 12 22 12 22 11 22 11 0.0233 -0.0216 179.9894 -177.6995 -58.0621 62.4946 178.3893 -1.7314 -0.0199 179.9995 1.9115 155.1385 -153.332 -0.105 -164.0655 76.5302 -43.8991 -95.3565 145.2391 24.8098 60.5994 -58.8049 -179.2342 179.879 -0.1636 -0.0042 179.9532 -179.8987 -0.021 -0.0258 179.8519 0.0387 -179.9177 179.9792 0.0227 179.9652 -0.0447 0.0148 -179.9951 -179.9412 0.0378 0.0037 179.9827 0.0202 179.9943 -179.8598 0.1143 -179.9974 0.0289 0.0146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.17749999999995 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3.773231 4.021607 5.776129 6.700763 4.297276 2.462996 2.469767 2.863494 1.410307 1.408502 0.000000 2.588894 8.706762 4.965819 1.337936 7.346993 8.151153 6.269023 3.826955 1.453949 2.588497 4.263279 2.377404 3.706125 0.000000 8.597317 2.202073 2.717119 8.632749 1.096911 2.240272 2.220469 4.050944 6.266804 4.920938 4.863045 6.817507 6.226745 7.457912 0.000000 8.912589 2.210090 3.482695 9.092337 2.244961 1.097004 2.830793 4.598085 6.778379 5.549127 5.160842 7.169390 6.469300 8.000490 3.167426 0.000000 10.007422 2.210464 4.108464 9.978696 2.246341 1.095889 3.570801 5.464704 7.634849 6.267260 6.277663 8.234477 7.647160 8.770756 2.561145 1.860738 0.000000 6.875927 2.933195 2.126258 7.394818 2.165143 3.470218 1.109055 2.746746 5.071709 4.054913 2.823781 5.108846 4.162325 6.472143 2.575843 3.800125 4.384585 0.000000 6.940059 2.680258 2.134881 7.458299 2.162280 2.723301 1.108478 2.789037 5.129067 4.102888 2.871036 5.169399 4.217736 6.531389 3.120713 2.527057 3.796775 1.804802 0.000000 4.853541 6.212309 2.569532 4.219683 4.760787 5.513804 4.039081 2.167756 2.195495 1.093995 3.452120 3.469938 3.957314 2.908667 4.771458 5.537849 6.000636 4.501207 4.541432 0.000000 5.069599 4.771328 2.777990 5.982437 4.068184 5.003521 2.566267 2.197116 3.916976 3.457329 1.093662 3.414488 2.161627 5.355325 4.681301 4.842893 6.034054 2.323757 2.353286 4.354757 0.000000 3.160518 7.246924 4.665748 4.626833 6.452772 7.361759 4.942229 3.452123 3.468980 3.957516 2.171871 2.187180 1.094105 4.564442 6.965332 7.088341 8.364166 4.677046 4.729015 5.051244 2.480500 0.000000 3.632111 9.013124 5.278908 2.074619 7.590754 8.331729 6.683757 4.349335 2.261200 2.968269 5.048282 3.420895 4.683923 1.095361 7.603596 8.228575 8.831269 6.975725 7.031487 2.873167 6.137086 5.601259 0.000000 2.4015913 0.2238282 0.2080275 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= 158 158 158 158 158 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 4989 LenP2D= 16770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.55D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 159 159 159 159 159 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -988.569531072998 -988.597219080558 -0.027688007561 -988.762201466717 -0.164982386159 -988.762096507574 0.000104959144 -988.786419126482 -0.024322618908 -988.787814018662 -0.001394892180 -988.788004155406 -0.000190136744 -988.788017420739 -0.000013265333 -988.788022356394 -0.000004935655 -988.788080654402 -0.000058298007 -988.788080576588 0.000000077813 -988.788080705035 -0.000000128447 -988.788080815825 -0.000000110789 -988.788080827353 -0.000000011528 -988.788080827442 -0.000000000089 -988.788080827470 -0.000000000029 -988.788080827475 -0.000000000005 -988.788080827 17 9.857821857989e+02 -4.122472065931e+03 1.248702109449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36473121e+00 2.46409122e-01 8.42946811e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.029257208 0.035902198 0.008347034 0.013444110 0.014722736 -0.032638353 0.009788493 -0.003678312 -0.001243579 -0.034139848 -0.014820823 -0.003259794 -0.002450072 -0.000506215 0.009469273 0.005403031 -0.008356083 0.009483660 -0.004751682 -0.008399509 -0.001544220 -0.004547382 -0.015114813 -0.002528652 -0.015517506 -0.015232515 -0.003496839 0.003045493 0.005664454 0.001199892 0.004323302 0.002450654 0.000350505 0.009181496 -0.004856403 -0.001184572 -0.001350072 0.011092474 0.002530544 0.041403981 -0.005488690 -0.001436418 -0.000098856 0.001069719 0.003844478 -0.002866853 0.004784322 0.006641416 0.001944044 -0.006232956 0.002091551 0.003604558 0.001537235 0.000854788 0.002508181 0.003877163 0.001917920 0.002359063 -0.003221911 -0.000687109 0.003967494 0.003177197 0.000883640 0.000058905 0.002914469 0.000670807 -0.006052672 -0.001284390 -0.000265972 0.041403981 0.011183132 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -988.804225525468 -988.804294579210 -0.000069053742 -988.804293376832 0.000001202378 -988.804295224577 -0.000001847744 -988.804371718732 -0.000076494155 -988.804371676237 0.000000042495 -988.804371745144 -0.000000068907 -988.804371908680 -0.000000163536 -988.804371937404 -0.000000028724 -988.804371938177 -0.000000000773 -988.804371938261 -0.000000000084 -988.804371938241 0.000000000020 -988.804371938260 -0.000000000018 -988.804371938 13 9.849915444731e+02 -4.095496835237e+03 1.235710821555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.131233 -18.809871 -18.790245 -14.038964 -9.985188 -9.977044 -9.974727 -9.963829 -9.952505 -9.952419 -9.941157 -9.936317 -9.932313 -9.927818 -7.731300 -5.754400 -5.749289 -5.741372 -0.988306 -0.975560 -0.878346 -0.797072 -0.729960 -0.709199 -0.698539 -0.655696 -0.617984 -0.594207 -0.560103 -0.549059 -0.532799 -0.493687 -0.472938 -0.456124 -0.448213 -0.429542 -0.422575 -0.413049 -0.408586 -0.379373 -0.371829 -0.362363 -0.348753 -0.343925 -0.337218 -0.320708 -0.303552 -0.294241 -0.286492 -0.261692 -0.248405 -0.233880 -0.230970 -0.202288 -0.090470 -0.050292 -0.047746 -0.010857 -0.004292 0.019126 0.027341 0.072658 0.080471 0.086302 0.089899 0.099791 0.104972 0.118011 0.127965 0.133378 0.138441 0.159693 0.176408 0.182527 0.194245 0.215080 0.218510 0.231509 0.240377 0.248144 0.265429 0.267263 0.269092 0.289314 0.293685 0.296922 0.322351 0.326826 0.330796 0.335931 0.343340 0.347615 0.360340 0.369671 0.371435 0.377475 0.381449 0.384718 0.397910 0.405583 0.413707 0.421768 0.447690 0.458582 0.470487 0.474248 0.480783 0.492326 0.516356 0.532275 0.535532 0.583501 0.588054 0.620557 0.638699 0.651496 0.671847 0.689142 0.691478 0.736579 0.756147 0.772899 0.793282 0.825506 0.830877 0.846461 0.882228 0.901443 0.928518 0.933754 0.949007 0.974376 0.993572 1.016835 1.031235 1.066450 1.092500 1.111185 1.131539 1.162874 1.212489 1.238348 1.305126 1.313544 1.377632 1.431081 1.587824 1.773667 5.071190 5.112813 5.158592 7.388009 22.256418 22.400984 22.494585 22.534396 22.543652 22.578357 22.600089 22.643234 22.690380 22.762131 31.444780 41.457311 41.544917 191.639000 121.096056 29.116131 29.118740 22.048082 15.957109 15.957973 15.956681 15.957509 15.952876 15.953823 15.953525 15.955189 15.955019 15.953698 18.394006 17.455552 17.461021 17.473693 2.460467 2.377045 1.845803 1.628415 1.815930 1.735653 1.946019 2.053226 1.845788 1.591602 1.684663 1.541292 1.543817 1.489651 1.132180 1.516843 1.555899 1.419554 1.398359 1.491089 1.285095 1.072136 1.689660 1.353508 1.830053 1.668544 1.375411 2.007111 2.056680 1.567189 1.619284 1.569978 1.990113 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74114 1.22719 0.97965 1.00593 1.11053 0.85533 1.79228 1.79174 1.80874 0.21153 0.21165 0.20926 0.62455 0.61714 0.83080 0.35718 0.39427 0.87246 1.13277 0.85892 0.98091 0.96382 1.07055 1.08417 1.14194 0.34667 0.35924 0.35627 1.13233 0.85935 0.94395 0.90883 0.96059 1.15496 1.31402 0.17145 0.35982 0.46433 1.16032 0.82979 0.92329 0.90767 1.09132 0.79780 0.85710 0.28320 0.12936 0.32874 1.17441 0.81402 0.76338 0.53257 0.78256 0.84307 0.93981 0.00492 0.08393 0.11507 1.17442 0.81422 0.76764 0.59978 0.87897 0.80683 0.90524 0.14561 0.13136 0.12486 1.17440 0.81412 0.75050 0.63278 0.77593 0.84481 0.97538 0.02751 0.11777 0.20254 1.17445 0.81407 0.77627 0.29167 0.78205 0.93472 0.81768 -0.06966 -0.09910 0.19644 1.17436 0.81394 0.75784 0.39512 0.92379 0.88772 0.80541 -0.19279 -0.32568 0.20686 1.17430 0.81404 0.74519 0.58179 0.90339 0.93979 0.79281 0.12520 0.22097 0.23814 1.17433 0.81416 0.74931 0.53072 0.93103 0.90555 0.79437 0.07679 0.09292 0.27174 1.17437 0.81388 0.73554 0.73436 0.85501 0.92402 0.81731 0.02729 0.07989 0.27959 1.17435 0.81410 0.74873 0.55069 0.90142 0.94321 0.77459 -0.02002 0.13553 0.22150 1.17442 0.81404 0.77153 0.49824 0.86311 0.95038 0.77496 0.12420 0.14446 0.21574 0.51500 0.23289 0.51298 0.26381 0.51312 0.25647 0.51199 0.26117 0.51142 0.26950 0.50944 0.22304 0.51553 0.22807 0.51368 0.24010 0.50830 0.22208 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 S O O N C C C C C C C C C C H H H H H H H H H 0.358617 -0.295251 -0.269639 -0.308579 -0.053733 -0.348933 -0.315739 0.381400 0.553457 -0.535630 -0.340924 -0.441263 -0.244091 -0.331086 0.252106 0.223209 0.230410 0.226841 0.219081 0.267519 0.256393 0.246215 0.269620 0.00000 1.09114803e+00 -6.51493166e-02 1.09468333e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7734 -0.1656 0.2782 2.7923 -115.7593 -79.0013 -89.0091 -9.0522 3.4160 1.2121 -21.1694 15.5886 5.5808 -9.0522 3.4160 1.2121 127.7711 -21.4479 -0.9251 20.8292 -41.0867 14.0689 44.8884 -8.8494 -0.4364 -3.9314 -6816.8439 -537.7639 -157.9581 -303.1194 201.1578 106.3138 -7.5762 86.5530 -20.9198 -1003.0726 -954.0768 -136.3096 3.7481 27.1583 31.3051 0 -988.8043719 4.558E-9 3.677E-5 -15.7389614,11.589758,4.1492034,-6.730082,2.5397417,0.9011521 C01 [X(C10H9N1O2S1)] 1.091148 -0.0651493 0.1094683 @ -0.000029425 0.000077673 0.000004448 -0.000030189 -0.000023802 0.000009057 -0.000023168 -0.000015688 0.000058821 0.000033632 -0.000098557 -0.000003066 0.000152856 -0.000037386 -0.000017780 -0.000058757 0.000113311 -0.000002414 0.000008869 -0.000023556 0.000029615 0.000029713 -0.000045448 -0.000036474 -0.000017462 -0.000056050 0.000007736 -0.000026728 0.000061443 -0.000000936 -0.000047618 0.000020404 0.000015779 -0.000005138 0.000043717 0.000007921 0.000042824 -0.000002832 -0.000006224 0.000008552 0.000026320 -0.000023038 -0.000054197 0.000017501 -0.000019555 0.000007610 -0.000038748 0.000008925 0.000005247 -0.000003112 0.000001444 0.000009577 0.000005237 -0.000023922 -0.000003113 -0.000005990 -0.000010112 0.000006567 -0.000005838 -0.000002026 -0.000007094 0.000004236 0.000000118 0.000004531 -0.000007104 -0.000000915 -0.000007090 -0.000005734 0.000002600 198.17749999999995 AuxInfo=1/0/N:11,13,10,14,7,6,9,8,5,12,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.2/rA:23SOON2CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s2s5;s3s5;s3;;s8s9;s8;s1s9;s11s12;s4s9;s5;s6;s6;s7;s7;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000198579 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H9NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.17749999999995 0 1 AuxInfo=1/0/N:11,13,10,14,7,6,9,8,5,12,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.2/rA:23SOON2CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s2s5;s3s5;s3;;s8s9;s8;s1s9;s11s12;s4s9;s5;s6;s6;s7;s7;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26266.inp" -scrdir="/scratch/" chk=000198579-Freq.chk nprocshared=4 mem=3GB #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 000198579 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000116 0.000043 0.038656 0.013183 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.149200e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 885.9901187474 166 384 166 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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 0 198.17749999999995 AuxInfo=1/0/N:11,13,10,14,7,6,9,8,5,12,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.2/rA:23SOON2CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s2s5;s3s5;s3;;s8s9;s8;s1s9;s11s12;s4s9;s5;s6;s6;s7;s7;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.435620 0.000000 6.003947 3.754147 0.000000 1.833752 9.776494 6.084682 0.000000 8.297906 1.509945 2.390688 8.473465 0.000000 9.176765 1.514594 3.356222 9.298264 1.495562 0.000000 6.925028 2.530463 1.473172 7.286387 1.512465 2.618594 0.000000 4.607079 4.960196 1.406094 4.823979 3.712660 4.653115 2.463769 0.000000 2.662659 7.374811 3.681988 2.405894 6.069394 6.925545 4.894371 2.431498 0.000000 4.020619 6.127027 2.378926 3.755358 4.758902 5.608453 3.728102 1.408872 1.414575 0.000000 4.174767 5.337457 2.499728 4.932754 4.371296 5.322744 2.887189 1.427191 2.823320 2.465974 0.000000 1.810321 7.630098 4.219342 2.618452 6.490186 7.389568 5.116440 2.814928 1.432380 2.467445 2.427802 0.000000 2.914962 6.736805 3.773232 4.021606 5.776130 6.700762 4.297277 2.462996 2.469767 2.863493 1.410307 1.408502 0.000000 2.588894 8.706762 4.965820 1.337936 7.346993 8.151152 6.269024 3.826955 1.453949 2.588498 4.263278 2.377404 3.706124 0.000000 8.597317 2.202072 2.717119 8.632749 1.096911 2.240272 2.220469 4.050944 6.266805 4.920938 4.863045 6.817508 6.226745 7.457912 0.000000 8.912589 2.210091 3.482696 9.092337 2.244961 1.097005 2.830793 4.598085 6.778379 5.549127 5.160842 7.169391 6.469300 8.000490 3.167426 0.000000 10.007422 2.210464 4.108464 9.978696 2.246341 1.095889 3.570802 5.464704 7.634850 6.267260 6.277663 8.234478 7.647161 8.770756 2.561145 1.860738 0.000000 6.875926 2.933196 2.126258 7.394817 2.165144 3.470218 1.109055 2.746746 5.071709 4.054912 2.823781 5.108846 4.162325 6.472142 2.575843 3.800126 4.384586 0.000000 6.940059 2.680258 2.134881 7.458299 2.162280 2.723301 1.108477 2.789038 5.129068 4.102888 2.871036 5.169400 4.217737 6.531389 3.120713 2.527057 3.796775 1.804802 0.000000 4.853541 6.212309 2.569532 4.219682 4.760787 5.513804 4.039081 2.167755 2.195495 1.093995 3.452119 3.469939 3.957314 2.908666 4.771457 5.537849 6.000637 4.501207 4.541432 0.000000 5.069599 4.771328 2.777991 5.982436 4.068185 5.003521 2.566267 2.197117 3.916977 3.457329 1.093662 3.414488 2.161627 5.355325 4.681302 4.842894 6.034055 2.323757 2.353287 4.354757 0.000000 3.160518 7.246924 4.665749 4.626833 6.452773 7.361759 4.942229 3.452124 3.468980 3.957517 2.171871 2.187180 1.094105 4.564443 6.965333 7.088342 8.364167 4.677045 4.729016 5.051244 2.480500 0.000000 3.632111 9.013124 5.278908 2.074619 7.590754 8.331728 6.683757 4.349335 2.261200 2.968269 5.048282 3.420895 4.683923 1.095361 7.603596 8.228575 8.831270 6.975725 7.031487 2.873168 6.137087 5.601260 0.000000 C10H9NO2S 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 0 198.17749999999995 AuxInfo=1/0/N:11,13,10,14,7,6,9,8,5,12,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.2/rA:23SOON2CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s2s5;s3s5;s3;;s8s9;s8;s1s9;s11s12;s4s9;s5;s6;s6;s7;s7;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.4015915 0.2238282 0.2080275 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= 5671 NPrTT= 28761 LenC2= 4989 LenP2D= 16770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.55D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 158 159 159 159 159 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -988.598808421271 -988.606413812358 -0.007605391086 -988.780082116072 -0.173668303715 -988.777656291519 0.002425824553 -988.798399620587 -0.020743329068 -988.803838854863 -0.005439234277 -988.804336288705 -0.000497433842 -988.804364153851 -0.000027865146 -988.804369852461 -0.000005698610 -988.804387680554 -0.000017828093 -988.804387356380 0.000000324175 -988.804387852093 -0.000000495714 -988.804387947619 -0.000000095526 -988.804387958642 -0.000000011023 -988.804387958967 -0.000000000325 -988.804387959041 -0.000000000074 -988.804387959051 -0.000000000010 -988.804387959071 -0.000000000020 -988.804387959 18 9.849913700703e+02 -4.095496448096e+03 1.235710571319e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 402653184 MDV= 306479066 LenX= 306479066 LenY= 306451069 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406245. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.40D-15 1.39D-09 XBig12= 4.72D+02 1.32D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.40D-15 1.39D-09 XBig12= 2.39D+02 3.46D+00. 69 vectors produced by pass 2 Test12= 8.40D-15 1.39D-09 XBig12= 1.08D+00 1.89D-01. 69 vectors produced by pass 3 Test12= 8.40D-15 1.39D-09 XBig12= 1.22D-03 5.44D-03. 56 vectors produced by pass 4 Test12= 8.40D-15 1.39D-09 XBig12= 2.52D-07 5.22D-05. 9 vectors produced by pass 5 Test12= 8.40D-15 1.39D-09 XBig12= 2.33D-11 5.79D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.39D-09 XBig12= 3.65D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 343 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.491 2.283 132.113 0.192 -0.861 69.384 396.208 1.947 314.332 7.473 -4.691 109.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT864.500S Fri Nov 3 11:43:28 2017 -88.13124 -18.80987 -18.79024 -14.03896 -9.98519 -9.97704 -9.97473 -9.96383 -9.95251 -9.95242 -9.94117 -9.93632 -9.93232 -9.92783 -7.73131 -5.75441 -5.74930 -5.74138 -0.98830 -0.97556 -0.87835 -0.79708 -0.72996 -0.70920 -0.69854 -0.65570 -0.61799 -0.59421 -0.56010 -0.54906 -0.53280 -0.49369 -0.47294 -0.45613 -0.44822 -0.42954 -0.42258 -0.41305 -0.40859 -0.37938 -0.37183 -0.36236 -0.34875 -0.34393 -0.33722 -0.32071 -0.30355 -0.29424 -0.28649 -0.26169 -0.24841 -0.23388 -0.23097 -0.20229 -0.09047 -0.05029 -0.04775 -0.01086 -0.00429 0.01913 0.02733 0.07266 0.08047 0.08630 0.08989 0.09979 0.10496 0.11801 0.12796 0.13337 0.13844 0.15969 0.17640 0.18252 0.19424 0.21508 0.21852 0.23153 0.24033 0.24814 0.26542 0.26725 0.26908 0.28932 0.29365 0.29692 0.32233 0.32684 0.33080 0.33594 0.34332 0.34758 0.36034 0.36968 0.37143 0.37748 0.38145 0.38466 0.39791 0.40556 0.41369 0.42175 0.44769 0.45857 0.47049 0.47425 0.48079 0.49234 0.51636 0.53229 0.53552 0.58349 0.58805 0.62057 0.63871 0.65154 0.67187 0.68912 0.69149 0.73658 0.75615 0.77290 0.79328 0.82551 0.83087 0.84645 0.88224 0.90143 0.92850 0.93371 0.94901 0.97440 0.99357 1.01684 1.03125 1.06645 1.09250 1.11125 1.13154 1.16287 1.21248 1.23833 1.30512 1.31355 1.37763 1.43108 1.58783 1.77368 5.07117 5.11280 5.15858 7.38799 22.25641 22.40098 22.49458 22.53439 22.54365 22.57835 22.60009 22.64323 22.69037 22.76212 31.44478 41.45731 41.54492 191.63899 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 S O O N C C C C C C C C C C H H H H H H H H H 0.358591 -0.295253 -0.269654 -0.308572 -0.053710 -0.348962 -0.315778 0.381429 0.553268 -0.535597 -0.340998 -0.441116 -0.244074 -0.331068 0.252092 0.223219 0.230416 0.226843 0.219105 0.267544 0.256415 0.246236 0.269624 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O N C C C C C C C C C C 0.358591 -0.295253 -0.269654 -0.308572 0.198381 0.104672 0.130170 0.381429 0.553268 -0.268053 -0.084583 -0.441116 0.002162 -0.061444 0.00000 -1.08892034e+00 1.21509435e-02 1.45035637e-01 2.11490910e+02 2.28271764e+00 1.32112567e+02 1.92057945e-01 -8.60802878e-01 6.93841041e+01 -5.6556 -0.0017 -0.0007 0.0017 3.2201 6.7195 29.0634 50.1150 87.0974 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 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 28.9983 50.1044 87.0932 95.9698 141.6487 197.4121 219.1266 248.8394 322.9639 336.0646 404.8755 420.6816 441.7553 487.5373 502.9327 526.7428 567.7789 619.7774 637.7808 709.4777 721.7689 750.6080 794.7250 804.2899 807.0608 854.2974 898.5098 903.1839 910.9703 941.5366 972.5804 991.5027 1028.5038 1041.4514 1097.3647 1112.9579 1137.5818 1150.7877 1165.8356 1214.0369 1223.8694 1238.7295 1248.3751 1276.5244 1347.3898 1378.9047 1403.7308 1417.7355 1439.4144 1471.4580 1478.8151 1486.6672 1562.5175 1618.2184 2965.5954 3029.7727 3072.9402 3117.4528 3150.4841 3151.2960 3164.1246 3171.6182 3183.4477 7.3613 3.7881 4.7409 3.7780 7.9217 5.3981 4.7932 7.9228 6.7191 5.7744 2.3122 3.2810 6.3856 4.2163 7.5031 6.8233 8.4121 3.0887 8.6714 7.2975 3.2781 8.0483 4.9858 4.2627 1.5465 1.3879 1.1890 1.6635 4.3653 1.3551 1.7987 3.4088 1.4514 5.1652 1.3675 1.3295 1.5518 1.7748 1.4555 1.3165 1.4967 1.4411 2.2725 2.0851 1.4267 4.5408 3.9641 2.0420 4.3053 1.3645 1.8602 1.3894 7.1918 7.0189 1.0557 1.1071 1.0533 1.0919 1.0880 1.0932 1.0927 1.0960 1.1192 0.0036 0.0056 0.0212 0.0205 0.0936 0.1239 0.1356 0.2890 0.4129 0.3842 0.2233 0.3421 0.7342 0.5905 1.1182 1.1154 1.5978 0.6990 2.0782 2.1642 1.0062 2.6717 1.8553 1.6246 0.5935 0.5968 0.5655 0.7995 2.1344 0.7078 1.0024 1.9744 0.9046 3.3008 0.9702 0.9702 1.1832 1.3848 1.1656 1.1432 1.3208 1.3028 2.0866 2.0018 1.5260 5.0869 4.6022 2.4182 5.2556 1.7406 2.3968 1.8092 10.3451 10.8291 5.4702 5.9876 5.8601 6.2524 6.3629 6.3961 6.4454 6.4956 6.6827 1.4708 2.1687 2.8293 2.6386 5.2601 0.2761 8.3166 3.2215 2.3866 2.9114 0.5521 0.8523 8.2116 30.6195 1.2413 3.5543 19.3542 0.0143 4.8665 2.1741 4.9993 6.9215 14.8561 41.3137 39.6806 0.1861 7.1051 51.8624 11.1837 0.6181 5.8878 110.9326 0.7587 0.0664 4.8119 14.6856 15.0008 115.3183 15.5077 14.1940 81.4993 0.4532 57.2195 112.6951 16.9708 7.4945 35.6895 1.1859 4.0645 59.7868 53.6967 18.0605 24.2264 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