Gaussian 09 GINC-KIMIK2073 CBGUSER 000186173 EM64L-G09RevD.01 9-Oct-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 217.6310999999999 0 1 AuxInfo=1/0/N:13,14,7,8,10,11,6,5,12,9,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26ClSO1NC3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s2s3s4;s7;s8;s1s10s11;s4;s4;s6;s6;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10876.inp" -scrdir="/scratch/" chk=000186173.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 000186173 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 35 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 13 13 13 14 14 14 12 6 9 9 9 13 14 6 7 8 15 16 10 17 11 18 12 19 12 20 21 22 23 24 25 26 1.7282 1.8225 1.8121 1.2138 1.3718 1.4812 1.4773 1.4905 1.4068 1.4041 1.1078 1.1154 1.395 1.0961 1.3977 1.0891 1.3975 1.0897 1.3956 1.0893 1.1024 1.1025 1.1087 1.1068 1.1025 1.1063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 9 9 13 6 6 7 2 2 2 5 5 15 5 5 10 5 5 11 2 2 3 7 7 12 8 8 12 1 1 10 4 4 4 21 21 22 4 4 4 24 24 25 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 13 14 14 7 8 8 5 15 16 15 16 16 10 17 17 11 18 18 3 4 4 12 19 19 12 20 20 10 11 11 21 22 23 22 23 23 24 25 26 25 26 26 100.8178 119.7011 122.7317 117.5651 119.6155 120.5283 119.8562 108.1815 107.2204 109.6478 113.2836 111.7456 106.6374 120.34 119.6021 120.0555 120.2912 120.2549 119.4534 121.0705 113.2089 125.7198 118.6795 120.6661 120.6544 118.7053 120.6346 120.66 118.9367 118.9358 122.1275 110.6999 110.7494 110.2584 109.2603 107.894 107.8889 111.1642 110.8808 111.1387 107.3895 108.6597 107.4503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 13 13 14 14 9 9 9 14 14 14 9 9 9 13 13 13 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 17 17 5 5 18 18 7 7 19 19 8 8 20 20 2 2 2 2 2 4 4 4 4 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 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 15 16 3 4 2 3 2 3 21 22 23 21 22 23 24 25 26 24 25 26 2 15 16 2 15 16 10 17 10 17 11 18 11 18 12 19 12 19 12 20 12 20 1 11 1 11 1 10 1 10 -90.7272 146.7677 31.3674 -2.0553 178.2336 179.7546 0.0593 -0.7934 179.5113 -120.0256 118.6261 -0.7123 60.4944 -60.8539 179.8077 -59.5413 -178.928 61.6255 119.9218 0.5351 -118.9114 85.2782 -155.9995 -35.5204 -94.6629 24.0594 144.5386 179.911 -0.6483 -0.1476 179.2931 -179.9118 0.3307 0.1473 -179.6102 0.0329 179.9925 -179.4052 0.5544 -0.0326 -179.9782 179.7268 -0.2188 -179.9184 0.0849 0.1221 -179.8747 179.9182 -0.0851 -0.1362 179.8605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33224 LenC2= 6007 LenP2D= 19318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.63D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00378 0.00475 0.00721 0.01030 0.01626 0.01701 0.02024 0.02054 0.02099 0.02119 0.02130 0.02133 0.02139 0.02167 0.02339 0.05343 0.05493 0.06695 0.06867 0.07410 0.07515 0.07579 0.10506 0.13791 0.14796 0.15103 0.15961 0.15973 0.16000 0.16005 0.16081 0.16175 0.16324 0.16809 0.17730 0.19449 0.21262 0.21953 0.23442 0.23645 0.24060 0.24526 0.25064 0.25175 0.26033 0.29619 0.32045 0.32658 0.32812 0.32919 0.33153 0.33299 0.33371 0.33608 0.33749 0.34053 0.34471 0.34861 0.34912 0.35307 0.36089 0.38391 0.41256 0.41663 0.43631 0.45519 0.46765 0.47097 0.48618 0.50699 0.71969 RFO step: Lambda=-1.80492482D-07. 1 2 3 0.00243792 0.00000375 0.00000000 0.00000323 0.00000108 0.00000108 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 3.45294 3.61856 3.57281 2.38748 2.60535 2.79075 2.78068 2.85085 2.68428 2.68093 2.08131 2.08306 2.66778 2.07009 2.66993 2.07216 2.66176 2.06704 2.66031 2.06713 2.09141 2.09015 2.07812 2.08255 2.08737 2.09254 1.69507 2.07350 2.17014 2.03686 2.09811 2.11211 2.07294 1.98037 1.80625 1.81584 1.96907 1.95649 1.92461 2.10968 2.07865 2.09482 2.11401 2.09072 2.07845 2.11590 1.99432 2.17295 2.07288 2.10861 2.10168 2.06870 2.11128 2.10320 2.07775 2.07730 2.12814 1.92772 1.92317 1.89848 1.89982 1.90633 1.90817 1.93192 1.90240 1.94978 1.88466 1.89854 1.89507 -1.60830 2.53490 0.52263 -0.09365 3.05328 3.06888 -0.06718 0.00860 -3.12746 -2.05152 2.13200 0.04049 1.01493 -1.08473 3.10694 -0.47317 -2.54358 1.64540 2.74818 0.67777 -1.41643 1.52535 -2.71065 -0.52536 -1.62336 0.42383 2.60911 3.13978 -0.01041 0.00515 3.13814 -3.13973 0.00379 -0.00516 3.13837 -0.00145 -3.13918 -3.13436 0.01109 0.00145 3.13942 3.14113 -0.00409 3.14134 -0.00242 -0.00410 3.13533 -3.14135 0.00242 0.00385 -3.13557 0.00002 0.00001 0.00003 -0.00003 -0.00011 0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00004 0.00000 0.00005 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00006 0.00001 -0.00004 -0.00003 -0.00003 0.00007 0.00003 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00005 0.00002 -0.00001 -0.00001 -0.00003 0.00005 -0.00004 -0.00004 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00002 -0.00004 0.00000 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00018 -0.00069 0.00010 -0.00002 -0.00011 0.00002 0.00007 0.00006 -0.00003 -0.00003 -0.00001 0.00005 0.00002 0.00000 -0.00002 0.00001 -0.00008 -0.00001 -0.00004 -0.00001 -0.00004 0.00002 -0.00003 -0.00001 -0.00006 0.00002 -0.00003 0.00005 -0.00010 0.00018 -0.00004 0.00004 0.00000 0.00010 0.00014 0.00017 -0.00020 -0.00009 -0.00009 0.00001 0.00004 -0.00005 0.00002 0.00001 -0.00003 -0.00007 -0.00004 0.00011 -0.00007 0.00001 0.00006 -0.00008 0.00004 0.00004 -0.00005 -0.00006 0.00011 -0.00001 0.00005 -0.00003 -0.00003 -0.00001 0.00003 0.00002 0.00007 0.00009 -0.00002 -0.00017 0.00000 -0.00010 0.00000 -0.00003 -0.00033 -0.00001 0.00094 0.00127 -0.00088 -0.00055 -0.00215 -0.00214 -0.00218 -0.00049 -0.00048 -0.00053 0.00188 0.00185 0.00175 0.00011 0.00008 -0.00002 -0.00031 -0.00020 -0.00054 -0.00047 -0.00036 -0.00070 -0.00009 -0.00003 0.00006 0.00012 0.00013 0.00024 -0.00002 0.00008 -0.00006 -0.00004 -0.00012 -0.00010 -0.00002 0.00003 -0.00012 -0.00007 0.00004 0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00005 -0.00003 -0.00001 0.00039 0.00024 -0.00001 -0.00006 0.00003 -0.00004 -0.00007 -0.00008 0.00006 0.00013 -0.00014 0.00009 0.00002 0.00009 0.00001 0.00009 0.00002 0.00012 0.00000 -0.00007 0.00006 0.00006 0.00007 -0.00015 0.00001 -0.00019 -0.00015 -0.00001 0.00027 0.00010 -0.00008 -0.00002 0.00010 0.00007 -0.00004 0.00008 -0.00010 -0.00011 0.00000 -0.00008 0.00007 0.00002 -0.00007 0.00004 -0.00010 0.00004 0.00005 0.00010 -0.00002 -0.00007 0.00004 0.00000 -0.00004 0.00006 0.00009 -0.00015 -0.00012 0.00036 0.00008 0.00000 -0.00010 -0.00022 0.00027 -0.00021 -0.00023 0.00005 -0.00007 0.00019 0.00104 0.00085 0.00096 -0.00116 -0.00032 -0.00052 0.00036 -0.00215 -0.00127 -0.00308 -0.00323 -0.00323 -0.00158 -0.00173 -0.00173 0.00105 0.00095 0.00100 -0.00053 -0.00063 -0.00059 0.00265 0.00287 0.00270 0.00270 0.00292 0.00275 -0.00013 -0.00056 -0.00018 -0.00061 0.00024 0.00002 0.00029 0.00007 -0.00003 -0.00009 0.00041 0.00035 -0.00018 -0.00024 0.00003 -0.00002 0.00009 0.00014 0.00015 0.00020 0.00001 -0.00004 0.00007 0.00002 0.00017 -0.00029 0.00034 -0.00002 -0.00017 0.00005 0.00002 -0.00001 -0.00011 0.00003 0.00011 -0.00009 0.00011 0.00002 0.00008 0.00002 0.00001 0.00001 0.00008 -0.00001 -0.00011 0.00008 0.00003 0.00006 -0.00021 0.00003 -0.00022 -0.00011 -0.00011 0.00044 0.00006 -0.00004 -0.00001 0.00020 0.00021 0.00014 -0.00012 -0.00018 -0.00020 0.00001 -0.00004 0.00002 0.00004 -0.00006 0.00001 -0.00016 0.00000 0.00016 0.00003 -0.00002 -0.00001 -0.00004 0.00003 0.00000 0.00000 0.00003 -0.00003 -0.00014 0.00041 0.00005 -0.00003 -0.00011 -0.00019 0.00030 -0.00014 -0.00014 0.00004 -0.00024 0.00019 0.00095 0.00084 0.00093 -0.00149 -0.00033 0.00041 0.00162 -0.00302 -0.00182 -0.00523 -0.00537 -0.00541 -0.00207 -0.00221 -0.00226 0.00294 0.00281 0.00275 -0.00041 -0.00054 -0.00060 0.00234 0.00266 0.00215 0.00223 0.00256 0.00205 -0.00022 -0.00059 -0.00012 -0.00049 0.00037 0.00026 0.00026 0.00015 -0.00009 -0.00013 0.00029 0.00025 -0.00020 -0.00021 -0.00008 -0.00010 0.00013 0.00016 0.00018 0.00020 0.00001 -0.00002 0.00002 -0.00001 3.45312 3.61827 3.57315 2.38746 2.60519 2.79079 2.78071 2.85084 2.68418 2.68096 2.08142 2.08296 2.66789 2.07011 2.67000 2.07219 2.66177 2.06705 2.66039 2.06712 2.09130 2.09023 2.07815 2.08261 2.08716 2.09258 1.69485 2.07339 2.17003 2.03731 2.09817 2.11207 2.07292 1.98057 1.80646 1.81597 1.96895 1.95630 1.92441 2.10969 2.07861 2.09485 2.11406 2.09066 2.07846 2.11574 1.99432 2.17311 2.07291 2.10859 2.10168 2.06867 2.11131 2.10320 2.07775 2.07733 2.12811 1.92759 1.92358 1.89853 1.89979 1.90622 1.90798 1.93222 1.90225 1.94964 1.88470 1.89830 1.89527 -1.60736 2.53574 0.52356 -0.09514 3.05295 3.06930 -0.06555 0.00558 -3.12927 -2.05675 2.12664 0.03508 1.01286 -1.08695 3.10468 -0.47023 -2.54077 1.64815 2.74777 0.67723 -1.41704 1.52769 -2.70798 -0.52321 -1.62113 0.42639 2.61116 3.13956 -0.01100 0.00503 3.13765 -3.13936 0.00405 -0.00489 3.13852 -0.00154 -3.13931 -3.13408 0.01134 0.00126 3.13921 3.14104 -0.00419 3.14148 -0.00226 -0.00392 3.13553 -3.14134 0.00240 0.00387 -3.13558 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000023 0.009602 0.002439 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.239092e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 13 13 13 14 14 14 12 6 9 9 9 13 14 6 7 8 15 16 10 17 11 18 12 19 12 20 21 22 23 24 25 26 1.8272 1.9149 1.8906 1.2634 1.3787 1.4768 1.4715 1.5086 1.4205 1.4187 1.1014 1.1023 1.4117 1.0954 1.4129 1.0965 1.4085 1.0938 1.4078 1.0939 1.1067 1.1061 1.0997 1.102 1.1046 1.1073 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 9 9 13 6 6 7 2 2 2 5 5 15 5 5 10 5 5 11 2 2 3 7 7 12 8 8 12 1 1 10 4 4 4 21 21 22 4 4 4 24 24 25 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 13 14 14 7 8 8 5 15 16 15 16 16 10 17 17 11 18 18 3 4 4 12 19 19 12 20 20 10 11 11 21 22 23 22 23 23 24 25 26 25 26 26 97.1206 118.8027 124.3401 116.7037 120.2131 121.015 118.7707 113.4669 103.4905 104.0397 112.8196 112.0984 110.2718 120.8758 119.0977 120.0246 121.1239 119.7896 119.0864 121.2323 114.2659 124.501 118.7675 120.8145 120.4175 118.5279 120.9674 120.5043 119.0461 119.0204 121.9334 110.4505 110.1895 108.7749 108.8518 109.2244 109.3301 110.6909 108.9994 111.7141 107.9833 108.7781 108.5797 -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|-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 = 0.0001|-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 9 9 9 6 6 13 13 14 14 9 9 9 14 14 14 9 9 9 13 13 13 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 17 17 5 5 18 18 7 7 19 19 8 8 20 2 2 2 2 2 4 4 4 4 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 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 15 16 3 4 2 3 2 3 21 22 23 21 22 23 24 25 26 24 25 26 2 15 16 2 15 16 10 17 10 17 11 18 11 18 12 19 12 19 12 20 12 20 1 11 1 11 1 10 1 -92.1491 145.2391 29.9447 -5.3659 174.9398 175.8339 -3.8489 0.4928 -179.19 -117.5433 122.1548 2.3199 58.1513 -62.1506 178.0144 -27.1105 -145.7362 94.2745 157.4592 38.8335 -81.1557 87.396 -155.3086 -30.1011 -93.0119 24.2836 149.4911 179.8962 -0.5963 0.2949 179.8024 -179.8935 0.2173 -0.2955 179.8153 -0.083 -179.8616 -179.5859 0.6355 0.0833 179.8757 179.9733 -0.2343 179.9857 -0.1386 -0.2347 179.6409 -179.9859 0.1384 0.2207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.6310999999999 AuxInfo=1/0/N:13,14,7,8,10,11,6,5,12,9,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26ClSO1NC3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s2s3s4;s7;s8;s1s10s11;s4;s4;s6;s6;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.789296 0.000000 7.040103 2.650919 0.000000 8.083164 2.669185 2.302062 0.000000 4.504502 2.690410 3.448052 4.691544 0.000000 5.994961 1.822501 2.880475 4.070286 1.490499 0.000000 3.989441 3.425148 3.167114 4.672962 1.406754 2.504574 0.000000 3.990848 3.533810 4.808005 5.771229 1.404137 2.513839 2.432538 0.000000 7.212201 1.812064 1.213849 1.371779 3.484519 2.800847 3.522870 4.682563 0.000000 2.697522 4.626721 4.394220 5.733051 2.430572 3.789441 1.395033 2.810479 4.730602 0.000000 2.696001 4.709799 5.698641 6.664298 2.430025 3.797280 2.809486 1.397709 5.653076 2.444422 0.000000 1.728191 5.136483 5.505177 6.626145 2.776312 4.266777 2.402129 2.403186 5.649162 1.397470 1.395649 0.000000 8.845294 4.082307 2.830383 1.481155 5.798257 5.264467 5.489201 6.973339 2.467595 6.445542 7.755690 7.504004 0.000000 8.587720 2.915564 3.640773 1.477350 5.289430 4.664226 5.522836 6.110377 2.501184 6.503884 7.013472 7.167737 2.530133 0.000000 6.517697 2.396726 3.859110 4.879419 2.180439 1.107843 3.418820 2.688688 3.693428 4.585658 4.069684 4.817692 6.143944 5.282183 0.000000 6.485867 2.435708 2.408073 4.093829 2.167394 1.115408 2.694613 3.380261 2.741927 4.058176 4.546350 4.788859 5.069561 4.965988 1.782988 0.000000 4.860372 3.441037 2.346204 4.147134 2.168789 2.706576 1.096070 3.423418 2.997279 2.163124 3.905487 3.400831 4.753478 5.229132 3.742916 2.504995 0.000000 4.849120 3.643424 5.371068 6.141018 2.167665 2.731642 3.421767 1.089105 5.098692 3.899573 2.153316 3.390901 7.457041 6.295676 2.478697 3.706758 4.324887 0.000000 2.847892 5.401929 4.709337 6.086500 3.422226 4.667456 2.164310 3.900134 5.185832 1.089699 3.428725 2.166383 6.570060 6.968821 5.539461 4.769827 2.499814 4.989216 0.000000 2.846063 5.526614 6.742114 7.579936 3.420866 4.677911 3.898755 2.166069 6.620125 3.428688 1.089314 2.164480 8.721484 7.793363 4.772639 5.493011 4.994766 2.488339 4.323723 0.000000 9.911479 4.687569 3.589440 2.136227 6.657750 5.944882 6.459317 7.832637 3.196579 7.484058 8.703976 8.528898 1.102412 2.823772 6.719223 5.698341 5.709454 8.225321 7.637423 9.656465 0.000000 8.786652 4.686464 3.576267 2.136921 6.235217 5.920394 5.801223 7.324384 3.189001 6.566184 7.951120 7.595227 1.102512 2.827190 6.850922 5.834517 5.127732 7.871021 6.586767 8.884705 1.797966 0.000000 8.634212 4.345498 2.395208 2.135485 5.655058 5.170430 5.168148 6.937742 2.549274 6.122271 7.682928 7.308175 1.108715 3.466605 6.110043 4.774638 4.278595 7.516955 6.142024 8.707655 1.787640 1.787663 0.000000 7.877995 2.819704 3.991711 2.142022 4.932547 4.558823 5.204977 5.562173 2.836702 6.033947 6.347314 6.540163 3.272166 1.106796 5.174061 5.071957 5.106891 5.747434 6.545493 7.049528 3.777158 3.327459 4.130713 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1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22406 0.97421 1.01019 1.08535 0.92491 1.79131 1.79938 1.79842 0.22790 0.22774 0.22729 0.78179 0.87908 0.87278 0.70608 0.89860 0.84871 0.74104 1.22736 0.97749 1.00788 1.07758 0.82938 1.79657 1.80148 1.79904 0.21113 0.21029 0.21058 0.67642 0.74063 0.70974 0.53505 0.66862 0.59258 1.13241 0.85928 0.96638 0.83820 1.19954 1.08196 1.14082 0.39745 0.28905 0.31568 1.15915 0.83118 0.81842 0.66529 1.03180 1.04118 1.01243 0.18163 0.18800 0.17313 1.17437 0.81401 0.75721 0.33443 0.87281 0.80864 0.91923 -0.07326 0.10850 -0.24015 1.17423 0.81412 0.71178 0.88990 0.85431 0.88621 0.95142 0.12195 0.19225 0.30927 1.17437 0.81401 0.75492 0.54648 0.90696 0.79478 0.92214 0.13865 0.22407 0.05429 1.17437 0.81405 0.75424 0.53022 0.88409 0.79959 0.94202 0.07008 0.19928 0.21740 1.17443 0.81429 0.78742 0.32792 0.84563 0.83913 0.86392 0.11451 0.10219 0.15486 1.17435 0.81405 0.75294 0.50458 0.88000 0.80264 0.94937 -0.00650 0.16932 0.17788 1.17435 0.81407 0.75295 0.50128 0.91089 0.81513 0.90662 0.16430 0.21348 -0.04382 1.17438 0.81399 0.75552 0.60612 0.83354 0.83957 0.92289 0.02355 0.18848 -0.01248 1.17426 0.81441 0.73280 0.70635 0.88536 0.96880 0.82997 0.16563 0.22791 0.13066 1.17425 0.81444 0.73262 0.70807 0.95308 0.84814 0.88922 0.21292 0.14047 0.15620 0.50694 0.21146 0.49682 0.19422 0.50932 0.20181 0.51885 0.24052 0.51445 0.23104 0.51480 0.23196 0.51256 0.25268 0.51254 0.25203 0.50241 0.22257 0.50804 0.23499 0.51103 0.25472 0.50856 0.23769 3.5930 1.3306 1.1853 4.0106 -87.3369 -98.0182 -92.5431 9.2178 -7.1872 -1.1637 5.2958 -5.3855 0.0896 9.2178 -7.1872 -1.1637 121.1839 -27.2222 11.5670 12.0297 22.0897 15.0480 -2.5068 -13.9122 11.9748 -7.4409 -4701.8559 -526.7533 -910.3720 203.0301 -402.3553 112.1458 61.9627 -288.9487 63.0035 -911.6634 -965.1894 -247.1823 49.1144 -82.9377 36.9220 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.6310999999999 AuxInfo=1/0/N:13,14,7,8,10,11,6,5,12,9,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26ClSO1NC3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s2s3s4;s7;s8;s1s10s11;s4;s4;s6;s6;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.138255 0.000000 7.357730 2.765465 0.000000 8.466418 2.760044 2.338849 0.000000 4.645812 2.871116 3.558725 4.855353 0.000000 6.154394 1.914859 2.904423 4.148352 1.508606 0.000000 4.109475 3.648552 3.338547 4.870916 1.420462 2.539747 0.000000 4.107966 3.714942 4.939584 5.977607 1.418687 2.548359 2.443405 0.000000 7.567118 1.890647 1.263401 1.378694 3.632037 2.852854 3.723892 4.853496 0.000000 2.796757 4.876496 4.604283 5.983079 2.463505 3.841960 1.411730 2.827940 4.971955 0.000000 2.795771 4.929005 5.880309 6.922433 2.465964 3.850369 2.832889 1.412864 5.874291 2.462413 0.000000 1.827218 5.386032 5.716690 6.900661 2.818595 4.327180 2.427119 2.424430 5.897852 1.408540 1.407778 0.000000 9.248112 4.161205 2.818280 1.476799 5.932754 5.299342 5.670263 7.158122 2.458385 6.699069 8.008548 7.784218 0.000000 9.044571 3.028797 3.693524 1.471475 5.525432 4.812360 5.768027 6.411191 2.520883 6.805583 7.364401 7.516518 2.509826 0.000000 6.662880 2.421510 3.847453 4.934956 2.185803 1.101381 3.439072 2.714822 3.709122 4.622962 4.111157 4.864199 6.149952 5.422588 0.000000 6.643432 2.430202 2.288322 4.020268 2.177651 1.102305 2.709278 3.421463 2.650755 4.097584 4.605626 4.846842 4.943647 4.952828 1.808148 0.000000 4.973980 3.647008 2.520429 4.312909 2.175113 2.734401 1.095444 3.433912 3.183270 2.177292 3.928304 3.423985 4.901095 5.419449 3.757982 2.499736 0.000000 4.964813 3.779340 5.477966 6.331209 2.181931 2.761966 3.439923 1.096542 5.241425 3.924466 2.169071 3.416691 7.622106 6.592398 2.505810 3.753059 4.342816 0.000000 2.923605 5.658519 4.935448 6.344395 3.457581 4.722752 2.184378 3.921723 5.438207 1.093831 3.449445 2.177283 6.846040 7.264214 5.579224 4.807890 2.520224 5.018226 0.000000 2.923848 5.737147 6.925740 7.850998 3.460023 4.733814 3.926725 2.187062 6.843904 3.450211 1.093880 2.177560 8.991848 8.168918 4.819235 5.559786 5.022154 2.508865 4.347279 0.000000 10.307058 4.736865 3.571353 2.132582 6.783120 5.973344 6.635696 8.004101 3.175370 7.730571 8.942992 8.798353 1.106728 2.781905 6.711956 5.573590 5.861326 8.374996 7.910318 9.911728 0.000000 9.249146 4.796006 3.581474 2.128797 6.403364 5.980339 6.006246 7.558673 3.199464 6.858257 8.263214 7.930391 1.106059 2.807125 6.890344 5.723807 5.278276 8.089282 6.897927 9.223547 1.799801 0.000000 8.974666 4.378965 2.324130 2.106098 5.715532 5.131689 5.291306 7.039533 2.500977 6.322304 7.856193 7.521618 1.099694 3.428951 6.036544 4.587104 4.383284 7.593505 6.380252 8.893147 1.798793 1.799424 0.000000 8.418041 2.511467 3.938255 2.127358 4.978778 4.372935 5.388821 5.677691 2.689154 6.365503 6.615460 6.899305 3.418904 1.102039 4.906141 4.752593 5.249087 5.778243 6.938184 7.338352 3.834802 3.661255 4.211332 0.000000 9.388837 4.004607 4.401961 2.108000 6.283658 5.740644 6.367653 7.136614 3.340338 7.265800 7.954906 7.992012 2.628364 1.104589 6.418027 5.881704 5.996669 7.388425 7.612978 8.744027 2.883234 2.487792 3.666518 1.785011 0.000000 9.979427 3.447937 4.229806 2.144082 6.184559 5.254805 6.565665 7.059509 3.098148 7.695190 8.125493 8.385902 2.976154 1.107326 5.703913 5.341983 6.199799 7.112609 8.203605 8.904881 2.839232 3.451528 3.896474 1.796194 1.796031 0.000000 1.1241165 0.2148163 0.2006009 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= 173 173 173 173 173 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33224 LenC2= 5957 LenP2D= 19002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.51D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 172 172 172 172 172 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1375.20500540202 -1375.01147992594 0.193525476076 -1375.39071954949 -0.379239623543 -1375.42387974495 -0.033160195459 -1375.49346308502 -0.069583340070 -1375.50781624036 -0.014353155340 -1375.50975397969 -0.001937739329 -1375.50981326199 -0.000059282303 -1375.50981742289 -0.000004160906 -1375.50999999021 -0.000182567318 -1375.50999900790 0.000000982316 -1375.51000050789 -0.000001499998 -1375.51000050446 0.000000003436 -1375.51000057557 -0.000000071108 -1375.51000057898 -0.000000003416 -1375.51000057917 -0.000000000187 -1375.51000057918 -0.000000000007 -1375.51000057919 -0.000000000016 -1375.51000058 18 1.371345622721e+03 -5.352322067497e+03 1.551786365667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41360218e+00 5.23496355e-01 4.66314458e-01 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 17 16 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.035418402 0.018260892 -0.023106845 0.013668942 0.023316937 0.033599309 -0.014642878 -0.056446628 -0.049154249 0.014462024 0.009924920 -0.005723040 -0.004409033 -0.008918789 0.002084478 -0.006718911 -0.026161215 -0.000070278 0.007046010 -0.005277684 -0.005817802 -0.000205450 -0.000318666 0.003765509 0.019097120 0.038968758 0.026632081 0.001682833 -0.000229074 -0.005814155 -0.003702130 0.002933099 0.005972669 0.016651720 -0.008487686 0.010509707 -0.004226453 -0.006041415 -0.002279793 -0.001426581 0.000969217 0.002479701 0.001329100 0.004729582 -0.002184482 0.000982841 0.008733098 0.001355592 -0.000741739 -0.000267810 0.001213329 0.000363210 -0.000463641 0.004745140 -0.000894655 0.000148715 -0.002981556 -0.003104761 0.001500886 0.000811898 0.002161076 0.000609960 0.001411685 0.000240182 0.002654884 -0.000367402 -0.001192227 0.003237342 0.005107608 -0.000009196 -0.000777514 0.000807970 -0.000086127 -0.002937781 -0.003291562 -0.000906515 0.000339611 0.000294486 0.056446628 0.013654106 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1375.52650661318 -1375.52660179538 -0.000095182198 -1375.52660124249 0.000000552890 -1375.52670954646 -0.000108303968 -1375.52670956679 -0.000000020331 -1375.52670956227 0.000000004518 -1375.52670985692 -0.000000294647 -1375.52670986128 -0.000000004356 -1375.52670986158 -0.000000000305 -1375.52670986161 -0.000000000030 -1375.52670986162 -0.000000000011 -1375.52670986 11 1.370559144960e+03 -5.296725815025e+03 1.524422520684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698981 -88.091662 -18.753024 -14.052420 -10.022736 -9.965778 -9.943417 -9.936886 -9.933324 -9.924812 -9.919931 -9.918095 -9.917563 -9.911706 -9.178013 -7.692636 -7.003694 -6.990106 -6.989745 -5.715611 -5.710925 -5.702463 -0.965358 -0.872101 -0.807543 -0.765913 -0.723490 -0.687660 -0.681030 -0.666989 -0.644151 -0.590592 -0.562256 -0.529203 -0.501062 -0.461647 -0.450035 -0.436876 -0.434581 -0.420364 -0.414799 -0.388990 -0.382394 -0.378624 -0.373999 -0.367148 -0.360878 -0.353188 -0.348507 -0.342674 -0.324476 -0.316895 -0.305552 -0.278145 -0.265121 -0.236744 -0.225057 -0.221905 -0.218531 -0.206751 -0.056514 -0.048443 -0.023899 -0.011291 -0.000768 0.014967 0.069244 0.084976 0.090282 0.093309 0.105680 0.126898 0.130609 0.140409 0.145460 0.151649 0.152427 0.155451 0.164320 0.169738 0.175344 0.193954 0.200778 0.206031 0.207774 0.222908 0.249941 0.265114 0.272772 0.276885 0.281882 0.291220 0.299780 0.300124 0.315026 0.325101 0.327674 0.333294 0.344713 0.356793 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2.941318 3.059560 2.938567 2.892653 2.873678 2.717657 3.026746 2.827506 3.052870 2.981711 2.553769 2.738687 2.739018 2.752538 2.637121 2.808569 2.729054 2.992367 3.677330 3.062149 5.137367 13.876794 13.843073 13.874399 16.519600 16.515712 16.580802 29.745644 34.854981 57.407973 57.396068 57.408284 57.392591 57.395809 57.407886 57.401887 57.385150 57.395532 57.382228 80.072277 105.845942 495.207957 561.908839 1.370559144960D+03 PT5228.300S Mon Oct 9 22:23:44 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S O N C C C C C C C C C C H H H H H H H H H H H H -0.021596 0.187147 -0.220771 -0.102205 0.524200 -0.905447 -0.330672 -0.385346 -0.024300 -0.218645 -0.209241 -0.145561 -0.636139 -0.629409 0.281606 0.308958 0.288865 0.240636 0.254509 0.253245 0.234759 0.235427 0.275018 0.256962 0.234251 0.253747 0.00000 -9.96578 -9.94342 -9.93689 -9.93332 -9.92481 -9.91993 -9.91809 -9.91756 -9.91171 -9.17801 -7.69264 -7.00369 -6.99011 -6.98974 -5.71561 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69898 -88.09166 -18.75302 -14.05242 -10.02274 -9.96578 -9.94342 -9.93689 -9.93332 -9.92481 -9.91993 -9.91809 -9.91756 -9.91171 -9.17801 -7.69264 -7.00369 -6.99011 -6.98974 -5.71561 -5.71092 -5.70246 -0.96536 -0.87210 -0.80754 -0.76591 -0.72349 -0.68766 -0.68103 -0.66699 -0.64415 -0.59059 -0.56226 -0.52920 -0.50106 -0.46165 -0.45003 -0.43688 -0.43458 -0.42036 -0.41480 -0.38899 -0.38239 -0.37862 -0.37400 -0.36715 -0.36088 -0.35319 -0.34851 -0.34267 -0.32448 -0.31690 -0.30555 -0.27815 -0.26512 -0.23674 -0.22506 -0.22190 -0.21853 -0.20675 -0.05651 -0.04844 -0.02390 -0.01129 -0.00077 0.01497 0.06924 0.08498 0.09028 0.09331 0.10568 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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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22403 0.97452 1.01053 1.08688 0.92840 1.78970 1.79994 1.79795 0.22844 0.22803 0.22770 0.75593 0.88207 0.86200 0.72057 0.93226 0.87218 0.74108 1.22729 0.97841 1.00768 1.07962 0.85744 1.79493 1.80182 1.79764 0.21174 0.21078 0.21129 0.64993 0.73672 0.68446 0.55103 0.73130 0.62071 1.13252 0.85920 0.97022 0.86587 1.19293 1.06246 1.12453 0.41528 0.30110 0.34057 1.15917 0.83118 0.82083 0.66621 1.02092 1.03394 1.02465 0.17197 0.18472 0.18602 1.17441 0.81406 0.75818 0.35542 0.87141 0.79721 0.91177 -0.12354 0.13312 -0.24807 1.17433 0.81412 0.71409 0.89651 0.84112 0.85659 0.95019 0.12875 0.19745 0.29473 1.17441 0.81403 0.75590 0.56198 0.90746 0.78121 0.91768 0.14740 0.22961 0.06404 1.17441 0.81406 0.75446 0.54690 0.88428 0.78488 0.93779 0.06672 0.20763 0.21043 1.17459 0.81431 0.78464 0.37160 0.82331 0.81562 0.83342 0.10656 0.09987 0.15048 1.17438 0.81409 0.75407 0.51710 0.87625 0.79163 0.94859 -0.02000 0.18171 0.17242 1.17438 0.81410 0.75378 0.51695 0.91405 0.80292 0.90007 0.15490 0.21896 -0.04086 1.17452 0.81399 0.75264 0.64157 0.79995 0.82379 0.90335 0.01643 0.19999 -0.02745 1.17426 0.81439 0.73395 0.70325 0.88404 0.96777 0.83509 0.15609 0.22115 0.12697 1.17425 0.81443 0.73401 0.70331 0.95606 0.83546 0.90002 0.20264 0.12972 0.15753 0.50991 0.21763 0.50053 0.18444 0.50995 0.20870 0.51512 0.24762 0.51160 0.23417 0.51175 0.23440 0.51049 0.25882 0.51065 0.25713 0.50480 0.21697 0.50800 0.23184 0.51068 0.26023 0.50938 0.24793 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S O N C C C C C C C C C C H H H H H H H H H H H H -0.064947 0.106129 -0.264685 -0.099603 0.556027 -0.867883 -0.353707 -0.381552 0.025596 -0.210236 -0.209253 -0.098795 -0.616943 -0.607410 0.272464 0.315037 0.281345 0.237263 0.254236 0.253850 0.230694 0.232222 0.278233 0.260152 0.229085 0.242681 0.00000 1.54081493e+00 5.45646060e-01 4.44432055e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9164 1.3869 1.1296 4.3055 -87.4271 -98.9130 -93.0243 9.7525 -8.4766 -0.6616 5.6943 -5.7915 0.0972 9.7525 -8.4766 -0.6616 153.3034 -24.5289 7.4096 17.4890 22.4922 19.1756 0.2924 -13.5074 9.4234 -7.6203 -5198.5072 -501.1934 -949.3280 161.2038 -475.5177 73.5097 44.9198 -342.5146 47.3089 -992.5427 -1058.1816 -247.8130 43.7141 -101.5832 25.4796 0 -1375.5267099 7.252E-9 3.799E-5 4.2336008,-4.305854,0.0722532,7.2507494,-6.3021786,-0.4918968 C01 [X(C10H12Cl1N1O1S1)] 1.5408149 0.5456461 0.4444321 @ -0.000018543 0.000004270 -0.000012743 0.000014784 -0.000005955 0.000067859 0.000007392 0.000007803 0.000046466 0.000048436 -0.000108488 0.000091996 0.000037267 -0.000039198 -0.000064325 0.000003304 0.000049153 -0.000052896 0.000001152 -0.000043544 0.000037825 0.000044177 0.000010707 0.000030509 0.000037497 0.000108814 -0.000151833 -0.000020886 0.000008956 -0.000015597 -0.000052147 0.000019189 0.000006683 0.000000169 0.000001618 -0.000004664 -0.000011566 0.000019789 0.000014831 -0.000035807 0.000074050 -0.000024571 -0.000013104 -0.000037180 0.000022345 -0.000021009 0.000005822 0.000027309 0.000016273 0.000011797 0.000012075 0.000010104 0.000000036 -0.000000453 -0.000000078 0.000003161 0.000004106 0.000005632 -0.000005024 -0.000007522 -0.000026345 0.000015157 -0.000007530 -0.000000429 -0.000016690 -0.000048531 0.000011375 -0.000022102 -0.000016834 0.000000057 0.000023517 0.000028427 -0.000032454 -0.000059730 0.000009718 -0.000005253 -0.000025930 0.000007348 217.6310999999999 AuxInfo=1/0/N:13,14,7,8,10,11,6,5,12,9,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26ClSO1NC3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s2s3s4;s7;s8;s1s10s11;s4;s4;s6;s6;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000186173 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12ClNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.6310999999999 0 1 AuxInfo=1/0/N:13,14,7,8,10,11,6,5,12,9,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26ClSO1NC3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s2s3s4;s7;s8;s1s10s11;s4;s4;s6;s6;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12319.inp" -scrdir="/scratch/" chk=000186173-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 000186173 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 35 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000049 0.072048 0.018240 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.255995e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1026.2174066939 180 408 180 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.6310999999999 AuxInfo=1/0/N:13,14,7,8,10,11,6,5,12,9,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26ClSO1NC3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s2s3s4;s7;s8;s1s10s11;s4;s4;s6;s6;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.138255 0.000000 7.357731 2.765465 0.000000 8.466418 2.760045 2.338849 0.000000 4.645812 2.871116 3.558726 4.855354 0.000000 6.154394 1.914859 2.904423 4.148353 1.508606 0.000000 4.109475 3.648553 3.338548 4.870917 1.420463 2.539747 0.000000 4.107967 3.714942 4.939584 5.977607 1.418686 2.548359 2.443405 0.000000 7.567117 1.890647 1.263401 1.378695 3.632037 2.852854 3.723892 4.853495 0.000000 2.796758 4.876496 4.604284 5.983079 2.463506 3.841960 1.411730 2.827940 4.971955 0.000000 2.795771 4.929005 5.880309 6.922434 2.465964 3.850369 2.832889 1.412864 5.874291 2.462413 0.000000 1.827219 5.386033 5.716690 6.900661 2.818594 4.327180 2.427118 2.424429 5.897851 1.408540 1.407777 0.000000 9.248112 4.161205 2.818279 1.476798 5.932754 5.299342 5.670263 7.158121 2.458385 6.699069 8.008548 7.784218 0.000000 9.044572 3.028798 3.693525 1.471475 5.525432 4.812360 5.768028 6.411191 2.520883 6.805584 7.364401 7.516519 2.509827 0.000000 6.662880 2.421510 3.847453 4.934957 2.185802 1.101381 3.439072 2.714821 3.709123 4.622962 4.111157 4.864199 6.149952 5.422589 0.000000 6.643431 2.430203 2.288322 4.020269 2.177651 1.102306 2.709278 3.421463 2.650756 4.097583 4.605626 4.846842 4.943647 4.952829 1.808149 0.000000 4.973981 3.647009 2.520429 4.312909 2.175113 2.734401 1.095444 3.433912 3.183270 2.177292 3.928304 3.423985 4.901094 5.419449 3.757983 2.499735 0.000000 4.964813 3.779341 5.477966 6.331210 2.181931 2.761966 3.439923 1.096543 5.241425 3.924466 2.169072 3.416691 7.622106 6.592398 2.505809 3.753060 4.342816 0.000000 2.923605 5.658519 4.935448 6.344396 3.457581 4.722752 2.184377 3.921722 5.438207 1.093831 3.449445 2.177283 6.846040 7.264214 5.579224 4.807889 2.520224 5.018226 0.000000 2.923848 5.737147 6.925740 7.850998 3.460023 4.733813 3.926724 2.187062 6.843903 3.450211 1.093880 2.177560 8.991848 8.168918 4.819235 5.559786 5.022154 2.508865 4.347279 0.000000 10.307058 4.736864 3.571353 2.132581 6.783121 5.973344 6.635696 8.004100 3.175370 7.730571 8.942992 8.798353 1.106728 2.781905 6.711956 5.573590 5.861326 8.374996 7.910317 9.911728 0.000000 9.249145 4.796006 3.581474 2.128796 6.403365 5.980339 6.006246 7.558672 3.199464 6.858256 8.263213 7.930391 1.106059 2.807125 6.890345 5.723807 5.278276 8.089282 6.897927 9.223547 1.799802 0.000000 8.974666 4.378965 2.324130 2.106098 5.715532 5.131689 5.291306 7.039533 2.500977 6.322304 7.856193 7.521618 1.099694 3.428952 6.036544 4.587104 4.383284 7.593505 6.380252 8.893147 1.798793 1.799423 0.000000 8.418041 2.511467 3.938255 2.127358 4.978778 4.372935 5.388822 5.677691 2.689154 6.365503 6.615460 6.899305 3.418904 1.102039 4.906142 4.752594 5.249087 5.778244 6.938184 7.338352 3.834801 3.661254 4.211332 0.000000 9.388837 4.004607 4.401962 2.108000 6.283658 5.740644 6.367654 7.136614 3.340338 7.265800 7.954906 7.992012 2.628364 1.104589 6.418028 5.881705 5.996669 7.388425 7.612978 8.744027 2.883234 2.487792 3.666518 1.785011 0.000000 9.979428 3.447937 4.229807 2.144082 6.184559 5.254805 6.565666 7.059508 3.098149 7.695191 8.125493 8.385902 2.976155 1.107326 5.703913 5.341983 6.199799 7.112609 8.203604 8.904880 2.839232 3.451528 3.896474 1.796193 1.796032 0.000000 C10H12ClNOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.6310999999999 AuxInfo=1/0/N:13,14,7,8,10,11,6,5,12,9,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26ClSO1NC3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s2s3s4;s7;s8;s1s10s11;s4;s4;s6;s6;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1241164 0.2148163 0.2006009 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= 6786 NPrTT= 33224 LenC2= 5957 LenP2D= 19002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.51D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1375.22817107402 -1374.87138210491 0.356788969111 -1375.38097225117 -0.509590146261 -1375.47973457180 -0.098762320624 -1375.50794662556 -0.028212053764 -1375.52496952518 -0.017022899621 -1375.52664070597 -0.001671180791 -1375.52669108842 -0.000050382446 -1375.52670027929 -0.000009190871 -1375.52671857934 -0.000018300047 -1375.52671409783 0.000004481511 -1375.52671935953 -0.000005261703 -1375.52671939457 -0.000000035040 -1375.52671949370 -0.000000099130 -1375.52671950303 -0.000000009324 -1375.52671950352 -0.000000000492 -1375.52671950355 -0.000000000034 -1375.52671950356 -0.000000000007 -1375.52671950 18 1.370559122307e+03 -5.296725772449e+03 1.524422523945e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662819. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.89D-15 1.23D-09 XBig12= 3.30D+02 8.50D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.89D-15 1.23D-09 XBig12= 7.43D+01 2.50D+00. 78 vectors produced by pass 2 Test12= 8.89D-15 1.23D-09 XBig12= 4.48D-01 1.03D-01. 78 vectors produced by pass 3 Test12= 8.89D-15 1.23D-09 XBig12= 4.06D-04 3.56D-03. 57 vectors produced by pass 4 Test12= 8.89D-15 1.23D-09 XBig12= 6.19D-08 2.27D-05. 8 vectors produced by pass 5 Test12= 8.89D-15 1.23D-09 XBig12= 8.00D-12 2.95D-07. 3 vectors produced by pass 6 Test12= 8.89D-15 1.23D-09 XBig12= 2.04D-15 6.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.19D-15 Solved reduced A of dimension 380 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.261 2.288 137.790 3.189 8.743 99.250 324.720 -4.416 277.075 11.343 41.852 196.846 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1065.600S Mon Oct 9 22:28:17 2017 -100.69897 -88.09166 -18.75304 -14.05243 -10.02275 -9.96578 -9.94342 -9.93688 -9.93333 -9.92481 -9.91993 -9.91810 -9.91756 -9.91171 -9.17800 -7.69263 -7.00368 -6.99009 -6.98973 -5.71561 -5.71092 -5.70246 -0.96537 -0.87210 -0.80754 -0.76591 -0.72349 -0.68766 -0.68103 -0.66699 -0.64415 -0.59059 -0.56226 -0.52920 -0.50106 -0.46165 -0.45004 -0.43688 -0.43458 -0.42037 -0.41480 -0.38899 -0.38239 -0.37863 -0.37400 -0.36715 -0.36088 -0.35319 -0.34851 -0.34268 -0.32448 -0.31690 -0.30555 -0.27814 -0.26511 -0.23674 -0.22506 -0.22191 -0.21853 -0.20675 -0.05651 -0.04844 -0.02390 -0.01129 -0.00077 0.01496 0.06922 0.08498 0.09028 0.09331 0.10567 0.12690 0.13061 0.14041 0.14546 0.15165 0.15237 0.15542 0.16431 0.16972 0.17529 0.19393 0.20079 0.20602 0.20777 0.22286 0.24993 0.26508 0.27274 0.27687 0.28188 0.29117 0.29977 0.30009 0.31505 0.32511 0.32767 0.33327 0.34471 0.35679 0.36008 0.37157 0.38293 0.38764 0.40052 0.40457 0.41157 0.42598 0.43117 0.44294 0.45707 0.48432 0.49627 0.51393 0.52140 0.52905 0.57115 0.60115 0.61186 0.61977 0.62649 0.63324 0.64866 0.65475 0.68548 0.69484 0.70618 0.72070 0.75164 0.77436 0.77976 0.80996 0.83994 0.84641 0.86671 0.89393 0.91021 0.94196 0.95790 0.99222 0.99473 1.02795 1.03049 1.04232 1.04627 1.08216 1.09107 1.09190 1.12857 1.13256 1.17806 1.21678 1.25637 1.28506 1.33890 1.38501 1.46044 1.65856 5.14411 5.14867 5.27343 5.87857 5.90968 5.91399 7.41162 8.80239 22.27727 22.36920 22.50342 22.51395 22.55637 22.56292 22.59560 22.65076 22.68202 22.77116 31.47017 41.53420 191.65890 217.70286 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S O N C C C C C C C C C C H H H H H H H H H H H H -0.064993 0.106202 -0.264525 -0.099379 0.555872 -0.867780 -0.353638 -0.381500 0.025175 -0.210241 -0.209373 -0.098655 -0.617063 -0.607466 0.272463 0.315025 0.281356 0.237244 0.254238 0.253871 0.230685 0.232242 0.278291 0.260164 0.229098 0.242689 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 Cl S O N C C C C C C C C C C -0.064993 0.106202 -0.264525 -0.099379 0.555872 -0.280292 -0.072282 -0.144256 0.025175 0.043997 0.044499 -0.098655 0.124154 0.124484 0.00000 -1.57348182e+00 1.17982838e-01 6.16217261e-01 2.07260843e+02 2.28822799e+00 1.37789514e+02 3.18904589e+00 8.74331242e+00 9.92496277e+01 -7.5084 -0.0024 -0.0013 0.0010 3.0554 8.6522 23.9849 36.6259 51.6393 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7916 36.6052 51.5549 75.3558 92.7339 115.6065 145.5165 152.6575 166.9743 239.7588 243.6416 271.5691 325.1151 358.0981 363.8238 388.8575 408.9635 411.2020 457.2484 499.3613 611.9794 613.9201 625.1280 639.1882 655.5779 724.8449 799.7912 830.3582 845.8450 877.3781 892.3427 954.3783 978.2686 1000.1752 1057.2516 1070.8157 1083.9838 1092.5465 1104.4583 1139.4692 1173.1274 1185.8679 1221.0945 1240.8981 1245.3264 1298.8446 1351.4084 1378.1743 1399.3765 1417.8989 1437.3727 1444.8184 1470.9505 1473.6785 1476.9369 1485.0090 1493.0047 1586.1731 1599.2785 1624.2527 2970.8695 2976.3041 3036.5358 3052.6372 3058.3840 3097.4726 3115.0172 3127.3260 3130.3611 3145.6991 3168.2862 3171.7356 5.2192 3.9924 4.2436 6.3014 1.2986 4.0953 1.2274 4.2413 5.9652 3.6268 3.0704 4.4657 6.0550 3.5176 2.6571 6.0627 3.0082 4.5463 4.5479 3.7682 10.3067 5.1181 6.7850 6.7918 5.7886 3.4413 4.4650 1.3336 1.5205 1.9953 3.4107 1.3615 1.3535 4.3864 1.3952 2.6897 1.9593 1.2393 1.3604 1.3794 1.0701 1.1268 3.0411 5.4237 1.1910 1.2814 3.2786 7.3863 2.6233 1.1629 1.1538 1.1403 1.0480 1.0509 2.4272 1.0505 1.1301 7.3756 6.1471 7.3518 1.0363 1.0365 1.0587 1.1019 1.0990 1.0997 1.1066 1.0978 1.0899 1.0901 1.0954 1.0967 0.0017 0.0032 0.0066 0.0211 0.0066 0.0322 0.0153 0.0582 0.0980 0.1228 0.1074 0.1940 0.3771 0.2658 0.2072 0.5401 0.2964 0.4529 0.5602 0.5536 2.2743 1.1365 1.5622 1.6349 1.4658 1.0653 1.6828 0.5418 0.6409 0.9050 1.6002 0.7306 0.7632 2.5853 0.9188 1.8171 1.3564 0.8716 0.9777 1.0552 0.8677 0.9336 2.6717 4.9206 1.0883 1.2736 3.5279 8.2658 3.0266 1.3775 1.4044 1.4024 1.3360 1.3446 3.1194 1.3649 1.4842 10.9333 9.2634 11.4275 5.3892 5.4095 5.7513 6.0499 6.0569 6.2163 6.3267 6.3260 6.2926 6.3557 6.4782 6.5003 0.7483 2.1907 0.7673 2.8213 0.5401 2.5243 0.1721 3.4538 1.7607 0.4752 4.6567 1.1078 6.8993 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