Gaussian 09 GINC-KIMIK2032 CBGUSER 000245664 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 277.1270999999999 0 1 AuxInfo=1/0/N:14,13,11,12,8,9,15,10,1,2,7,5,6,4,3/E:(3,4)(5,6)(9,10)(12,13)/CRV:1.3,2.3,7.3,8.3,12.1,13.1/rA:26ClClSSO1O1NCCC3CCC3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s3;s7;s7;s3s4;s1s8;s2s9;s10;s13;s4s14;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31460.inp" -scrdir="/scratch/" chk=000245664.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245664 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 35 32 32 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 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 3 3 3 3 4 4 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 11 12 5 6 7 10 10 15 8 9 11 16 17 12 18 19 13 20 21 22 23 14 24 15 25 26 1.7849 1.7913 1.4487 1.4465 1.7262 1.7134 1.713 1.7197 1.4798 1.4772 1.5289 1.1239 1.1195 1.5335 1.1154 1.1179 1.3734 1.1083 1.1066 1.1149 1.1056 1.4347 1.0882 1.3706 1.0822 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 5 5 6 6 7 10 3 3 8 7 7 7 11 11 16 7 7 7 12 12 18 3 3 4 1 1 1 8 8 20 2 2 2 9 9 22 10 10 14 13 13 15 4 4 14 3 3 3 3 3 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 6 7 10 7 10 10 15 8 9 9 11 16 17 16 17 17 12 18 19 18 19 19 4 13 13 8 20 21 20 21 21 9 22 23 22 23 23 14 24 24 15 25 25 14 26 26 121.0692 108.7461 107.792 105.6425 109.7022 102.2842 93.7505 119.2407 118.4952 117.9266 116.8308 108.5897 107.3021 109.4935 107.9487 106.148 113.8068 109.6368 108.0766 110.0337 109.6438 105.2762 124.7344 125.1687 110.0782 111.0174 107.1982 107.6208 110.4059 112.6938 107.6775 107.5817 108.3052 108.1697 112.6932 113.2124 106.7076 113.1822 124.4648 122.351 112.7504 122.2891 124.96 110.2349 122.1158 127.6483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 5 5 6 6 10 10 5 5 6 6 7 7 15 15 10 10 3 3 3 9 9 9 3 3 3 8 8 8 7 7 7 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 3 3 4 4 10 10 24 24 13 13 25 25 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 7 7 7 7 7 7 10 10 10 10 10 10 10 10 15 15 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 9 8 9 8 9 4 13 4 13 4 13 3 13 14 26 11 16 17 11 16 17 12 18 19 12 18 19 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 14 24 14 24 15 25 15 25 4 26 4 26 114.4958 -41.6543 -16.8782 -173.0284 -131.6669 72.1829 -167.5531 10.7164 -33.8742 144.3953 77.9084 -103.8221 179.0776 0.5837 -0.4418 179.8895 -108.5452 15.834 130.1712 47.7394 172.1186 -73.5442 63.8682 -172.4228 -58.1723 -92.5962 31.1128 145.3633 73.014 -168.2423 -47.7948 -50.9053 67.8384 -171.7141 -166.0427 -47.2991 73.1485 178.3652 -62.3192 58.9052 54.8717 174.1873 -64.5882 -60.4644 58.8512 -179.9243 -179.0612 0.4293 -0.5753 178.9153 0.2561 -179.9588 -179.2467 0.5384 0.1869 179.8326 -179.5915 0.0542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 156 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= 8256 NPrTT= 39125 LenC2= 7243 LenP2D= 22229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.46D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00291 0.00422 0.00745 0.00902 0.01015 0.01314 0.01784 0.01945 0.02071 0.02237 0.02288 0.03673 0.03895 0.04852 0.05288 0.05382 0.05411 0.05701 0.05903 0.06397 0.09873 0.10036 0.10386 0.10932 0.12236 0.13106 0.13501 0.13760 0.15476 0.15885 0.15997 0.16022 0.16111 0.16164 0.16499 0.20204 0.21663 0.22004 0.22298 0.22331 0.22783 0.24348 0.24631 0.24967 0.26517 0.26648 0.27461 0.28684 0.29675 0.29893 0.30659 0.31575 0.31829 0.32052 0.32088 0.32518 0.32592 0.32975 0.33119 0.33408 0.34094 0.35034 0.35785 0.36065 0.36301 0.40131 0.42908 0.47111 0.49380 0.54805 0.96857 RFO step: Lambda=-2.08604182D-07. 1 2 3 0.00196098 0.00000224 0.00000000 0.00000187 0.00000118 0.00000118 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 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.55994 3.58088 3.08414 3.07156 3.49706 3.49592 3.38702 3.39316 2.77318 2.78470 2.89982 2.09222 2.10251 2.92013 2.09241 2.09174 2.61317 2.08137 2.08056 2.07522 2.07358 2.72519 2.06373 2.62180 2.06351 2.05798 2.12247 1.97841 1.82280 1.83466 1.92384 1.74599 1.54713 2.02478 2.01535 2.16535 2.06596 1.86600 1.87363 1.91589 1.86540 1.86800 2.02194 1.86049 1.90062 1.91608 1.89743 1.86067 2.13357 2.16340 1.98429 1.94818 1.84658 1.85131 1.91735 1.97806 1.91690 1.87355 1.85822 1.84944 1.95797 1.98926 1.92641 1.95108 2.14302 2.18906 1.97953 2.15372 2.14994 1.96272 2.06813 2.25233 2.02246 -0.72369 -0.33501 -3.08116 -2.32995 1.20708 3.13898 -0.07369 -0.83696 2.23355 1.08874 -2.12393 3.08485 0.00764 -0.00443 3.13869 -1.84444 0.32809 2.32758 0.86391 3.03644 -1.24726 1.23974 -2.90595 -0.90469 -1.47071 0.66679 2.66805 1.12473 -3.11576 -0.96428 -1.02305 1.01964 -3.11206 -3.04309 -1.00039 1.15109 3.07983 -1.16793 1.03746 0.97200 3.00743 -1.07036 -1.05725 0.97818 -3.09962 -3.08479 0.04855 -0.00884 3.12450 0.00537 -3.13708 -3.12772 0.01302 0.00046 3.14032 -3.14028 -0.00042 0.00003 0.00001 0.00002 -0.00002 0.00015 -0.00007 -0.00006 0.00002 0.00004 0.00006 0.00002 -0.00003 -0.00003 0.00004 -0.00002 -0.00002 0.00007 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00008 0.00002 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00007 -0.00004 -0.00002 -0.00001 -0.00002 0.00001 0.00010 -0.00006 -0.00001 0.00000 -0.00004 0.00001 0.00000 -0.00004 0.00003 0.00003 0.00003 0.00000 -0.00005 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00022 0.00010 0.00011 0.00011 0.00003 0.00040 -0.00058 0.00010 -0.00026 -0.00005 0.00010 -0.00003 0.00005 -0.00017 0.00001 0.00003 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 0.00010 -0.00002 0.00000 0.00001 -0.00001 0.00040 -0.00017 -0.00006 0.00000 -0.00029 0.00005 0.00000 0.00011 -0.00026 0.00019 0.00009 0.00003 0.00011 -0.00012 0.00003 -0.00016 0.00002 0.00002 -0.00009 0.00018 0.00000 -0.00014 -0.00018 -0.00003 0.00024 -0.00012 -0.00004 0.00003 0.00007 -0.00004 0.00010 -0.00003 0.00007 -0.00017 -0.00005 0.00005 0.00011 -0.00017 0.00041 -0.00024 0.00000 -0.00022 0.00022 -0.00007 -0.00007 0.00015 0.00020 0.00001 -0.00020 -0.00039 0.00009 -0.00010 0.00188 0.00242 0.00215 0.00268 0.00207 0.00261 0.00054 0.00006 -0.00011 0.00007 0.00068 0.00060 0.00048 0.00077 0.00070 0.00058 0.00069 0.00095 0.00074 0.00051 0.00077 0.00057 -0.00111 -0.00120 -0.00105 -0.00112 -0.00120 -0.00106 -0.00088 -0.00096 -0.00081 0.00097 0.00101 0.00117 0.00080 0.00084 0.00099 0.00087 0.00091 0.00107 -0.00049 -0.00069 0.00000 -0.00020 -0.00008 -0.00003 0.00012 0.00017 0.00013 -0.00007 0.00008 -0.00012 -0.00001 -0.00003 -0.00004 -0.00011 0.00080 -0.00008 -0.00014 0.00004 0.00018 0.00021 0.00001 -0.00004 -0.00006 0.00016 -0.00002 -0.00005 0.00008 0.00002 -0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00007 0.00002 0.00004 -0.00016 0.00040 0.00016 -0.00018 0.00005 -0.00031 0.00003 -0.00047 -0.00031 -0.00021 0.00046 -0.00026 -0.00021 -0.00005 -0.00002 0.00005 0.00047 -0.00029 -0.00009 0.00000 -0.00017 0.00005 0.00012 -0.00019 0.00004 0.00009 0.00018 0.00005 -0.00022 -0.00001 -0.00006 -0.00007 0.00003 -0.00006 -0.00006 0.00017 -0.00002 -0.00004 -0.00004 0.00009 0.00000 0.00004 -0.00004 -0.00003 0.00001 0.00002 -0.00202 0.00042 -0.00198 0.00047 -0.00186 0.00059 0.00027 -0.00022 0.00022 -0.00027 -0.00011 -0.00059 -0.00022 0.00022 0.00007 -0.00004 0.00211 0.00216 0.00199 -0.00060 -0.00055 -0.00072 -0.00081 -0.00072 -0.00086 0.00192 0.00201 0.00188 -0.00007 0.00006 -0.00019 -0.00003 0.00011 -0.00015 -0.00006 0.00008 -0.00018 0.00006 0.00003 0.00008 0.00011 0.00008 0.00014 0.00015 0.00011 0.00017 -0.00001 0.00040 -0.00045 -0.00004 0.00050 0.00020 0.00008 -0.00022 -0.00033 -0.00021 -0.00003 0.00009 0.00021 0.00007 0.00007 0.00000 0.00083 0.00032 -0.00072 0.00014 -0.00008 0.00016 0.00011 -0.00007 -0.00002 -0.00001 -0.00001 -0.00002 0.00005 -0.00002 -0.00003 -0.00002 -0.00001 0.00014 -0.00003 0.00007 0.00003 0.00003 0.00024 0.00023 0.00010 -0.00018 -0.00024 -0.00026 0.00003 -0.00035 -0.00057 -0.00001 0.00055 -0.00023 -0.00010 -0.00017 0.00001 -0.00011 0.00049 -0.00028 -0.00018 0.00018 -0.00017 -0.00010 -0.00006 -0.00022 0.00028 -0.00003 0.00014 0.00008 -0.00015 -0.00005 0.00003 -0.00009 0.00010 -0.00023 -0.00011 0.00022 0.00009 -0.00021 0.00037 -0.00016 -0.00001 -0.00018 0.00018 -0.00010 -0.00006 0.00017 -0.00182 0.00043 -0.00218 0.00007 -0.00176 0.00049 0.00215 0.00221 0.00236 0.00242 0.00196 0.00202 0.00032 0.00029 -0.00004 0.00003 0.00279 0.00276 0.00248 0.00017 0.00015 -0.00014 -0.00012 0.00023 -0.00011 0.00243 0.00278 0.00244 -0.00119 -0.00113 -0.00124 -0.00115 -0.00110 -0.00120 -0.00094 -0.00089 -0.00099 0.00103 0.00104 0.00125 0.00091 0.00091 0.00113 0.00102 0.00102 0.00124 -0.00049 -0.00028 -0.00045 -0.00024 0.00042 0.00017 0.00020 -0.00005 -0.00021 -0.00028 0.00004 -0.00003 3.56015 3.58096 3.08421 3.07156 3.49788 3.49624 3.38630 3.39329 2.77310 2.78486 2.89992 2.09216 2.10249 2.92012 2.09239 2.09172 2.61323 2.08135 2.08053 2.07519 2.07357 2.72534 2.06370 2.62188 2.06354 2.05800 2.12271 1.97864 1.82290 1.83448 1.92361 1.74573 1.54716 2.02443 2.01478 2.16534 2.06650 1.86577 1.87352 1.91572 1.86541 1.86788 2.02243 1.86021 1.90045 1.91626 1.89726 1.86057 2.13351 2.16318 1.98457 1.94815 1.84672 1.85139 1.91720 1.97802 1.91694 1.87346 1.85832 1.84921 1.95786 1.98948 1.92650 1.95087 2.14338 2.18890 1.97952 2.15354 2.15012 1.96262 2.06807 2.25250 2.02064 -0.72326 -0.33719 -3.08109 -2.33172 1.20757 3.14113 -0.07149 -0.83460 2.23597 1.09070 -2.12191 3.08517 0.00792 -0.00447 3.13872 -1.84165 0.33085 2.33006 0.86408 3.03659 -1.24739 1.23962 -2.90572 -0.90480 -1.46828 0.66957 2.67049 1.12354 -3.11689 -0.96552 -1.02420 1.01854 -3.11327 -3.04403 -1.00128 1.15010 3.08086 -1.16689 1.03871 0.97291 3.00835 -1.06923 -1.05623 0.97920 -3.09838 -3.08529 0.04827 -0.00929 3.12426 0.00579 -3.13691 -3.12751 0.01297 0.00025 3.14004 -3.14024 -0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000027 0.005383 0.001961 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.571186e-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 3 3 3 3 4 4 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 11 12 5 6 7 10 10 15 8 9 11 16 17 12 18 19 13 20 21 22 23 14 24 15 25 26 1.8838 1.8949 1.6321 1.6254 1.8506 1.85 1.7923 1.7956 1.4675 1.4736 1.5345 1.1072 1.1126 1.5453 1.1073 1.1069 1.3828 1.1014 1.101 1.0982 1.0973 1.4421 1.0921 1.3874 1.092 1.089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 5 5 6 6 7 10 3 3 8 7 7 7 11 11 16 7 7 7 12 12 18 3 3 4 1 1 1 8 8 20 2 2 2 9 9 22 10 10 14 13 13 15 4 4 14 3 3 3 3 3 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 6 7 10 7 10 10 15 8 9 9 11 16 17 16 17 17 12 18 19 18 19 19 4 13 13 8 20 21 20 21 21 9 22 23 22 23 23 14 24 24 15 25 25 14 26 26 121.6088 113.3543 104.4386 105.1182 110.2282 100.0379 88.6439 116.0116 115.4708 124.0655 118.3706 106.9141 107.3509 109.7727 106.8794 107.0282 115.8487 106.5982 108.8977 109.7832 108.7146 106.6084 122.2443 123.9534 113.6914 111.6226 105.8015 106.0724 109.856 113.3347 109.8305 107.3468 106.4681 105.965 112.1833 113.9763 110.3754 111.7884 122.7858 125.424 113.4187 123.399 123.1823 112.4554 118.4953 129.0492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 5 5 6 6 10 10 5 5 6 6 7 7 15 15 10 10 3 3 3 9 9 9 3 3 3 8 8 8 7 7 7 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 3 3 4 4 10 10 24 24 13 13 25 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 7 7 7 7 7 7 10 10 10 10 10 10 10 10 15 15 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 9 8 9 8 9 4 13 4 13 4 13 3 13 14 26 11 16 17 11 16 17 12 18 19 12 18 19 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 14 24 14 24 15 25 15 25 4 26 4 115.8786 -41.4642 -19.1947 -176.5375 -133.4966 69.1606 179.8502 -4.2222 -47.9544 127.9732 62.3802 -121.6922 176.7492 0.4375 -0.254 179.8336 -105.6787 18.798 133.3605 49.4984 173.975 -71.4625 71.0317 -166.4987 -51.835 -84.2656 38.204 152.8677 64.4423 -178.5199 -55.2493 -58.6165 58.4212 -178.3082 -174.3559 -57.3182 65.9524 176.461 -66.9174 59.442 55.6917 172.3132 -61.3274 -60.576 56.0456 -177.595 -176.7456 2.7818 -0.5065 179.0209 0.3075 -179.7416 -179.2049 0.746 0.0262 179.927 -179.9248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 277.1270999999999 AuxInfo=1/0/N:14,13,11,12,8,9,15,10,1,2,7,5,6,4,3/E:(3,4)(5,6)(9,10)(12,13)/CRV:1.3,2.3,7.3,8.3,12.1,13.1/rA:26ClClSSO1O1NCCC3CCC3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s3;s7;s7;s3s4;s1s8;s2s9;s10;s13;s4s14;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.180978 0.000000 3.897473 4.936642 0.000000 6.614869 6.747051 3.035587 0.000000 3.904863 4.462980 1.448688 4.181731 0.000000 3.888129 6.213507 1.446509 3.278248 2.520712 0.000000 3.358952 4.060725 1.726155 3.629755 2.585654 2.533475 0.000000 2.735072 4.905949 2.768590 4.498352 3.676022 2.868015 1.479836 0.000000 3.944704 2.686982 2.755815 4.410828 3.048838 3.895255 1.477150 2.533656 0.000000 5.548786 5.422131 1.713437 1.712973 2.559593 2.588324 2.678438 3.906527 3.312505 0.000000 1.784876 4.715753 3.809951 5.970973 4.271384 3.954801 2.563146 1.528867 3.059271 5.170809 0.000000 3.658940 1.791283 3.304473 5.565180 2.893644 4.494268 2.522374 3.409403 1.533512 4.156088 3.355897 0.000000 6.460155 5.322092 2.744635 2.536901 2.967443 3.815015 3.641021 5.029762 3.794566 1.373415 6.156813 4.387904 0.000000 7.774518 6.355149 3.993981 2.542907 4.388998 4.862922 4.747356 6.061694 4.864228 2.344386 7.309658 5.629751 1.434741 0.000000 7.965124 7.105537 4.196361 1.719734 4.978512 4.747541 4.834169 5.936064 5.210610 2.505424 7.337771 6.245169 2.336200 1.370568 0.000000 2.853848 5.879215 2.739645 4.382187 3.786139 2.258729 2.124514 1.123927 3.463123 3.957322 2.178867 4.257673 5.223794 6.228749 5.977889 0.000000 3.697917 5.284695 3.541505 4.549540 4.592213 3.627891 2.104426 1.119496 2.885905 4.306907 2.155363 4.040266 5.425474 6.260375 5.965112 1.793421 0.000000 4.230149 2.826695 3.704489 5.021576 4.127790 4.662523 2.129227 2.634116 1.115442 4.198691 2.956233 2.183539 4.724533 5.638040 5.845820 3.716893 2.620450 0.000000 4.989790 2.873379 2.956321 3.947926 3.257247 4.236848 2.111021 3.385432 1.117892 2.900848 4.135226 2.180353 3.080993 3.986193 4.426201 4.202857 3.580069 1.775096 0.000000 2.363053 5.638509 4.737886 6.652266 5.312552 4.653140 3.490255 2.178868 4.032342 6.053312 1.108331 4.411896 7.119399 8.204986 8.104939 2.572360 2.412824 3.732790 5.076056 0.000000 2.367700 3.871156 4.233062 6.369774 4.499714 4.695867 2.803319 2.206192 2.719352 5.458016 1.106551 2.818058 6.261312 7.409515 7.563573 3.120611 2.615268 2.399144 3.816511 1.788207 0.000000 3.934536 2.388791 3.000712 5.428548 2.157355 4.264285 2.854134 3.935917 2.216753 3.832403 4.029092 1.114939 3.889031 5.225142 5.995685 4.574220 4.709884 3.131088 2.553275 5.129728 3.700691 0.000000 2.816016 2.380343 3.692246 6.238162 3.274322 4.628124 2.832374 3.265230 2.215932 4.868442 2.745150 1.105557 5.280112 6.575430 7.107908 4.074974 4.003330 2.597251 3.127239 3.754468 2.167561 1.781593 0.000000 6.399362 4.832742 3.018446 3.594770 2.699355 4.246502 3.918800 5.367434 3.820101 2.182208 6.282905 4.028759 1.088215 2.216668 3.354688 5.647864 5.892840 4.828530 3.150462 7.321002 6.276224 3.337900 4.947022 0.000000 8.644752 6.715670 4.930116 3.596837 5.117112 5.869541 5.663741 7.030727 5.592158 3.355792 8.213835 6.218621 2.210998 1.082205 2.179318 7.255757 7.230074 6.351513 4.628982 9.142446 8.227177 5.755693 7.223872 2.595173 0.000000 8.948600 8.025150 5.224739 2.468833 6.052889 5.661466 5.782809 6.796671 6.148079 3.559198 8.237645 7.248467 3.379564 2.202203 1.079107 6.810888 6.707605 6.687059 5.332552 8.942975 8.470822 7.043124 8.120281 4.352246 2.650009 0.000000 0.5305909 0.2738653 0.2102770 -18.76534 -14.03722 -9.96650 -9.96387 -9.96103 -9.96038 -9.95909 -9.94665 -9.94600 -9.93885 -9.17711 -9.17148 -7.95295 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135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69665 -100.69100 -88.35255 -88.15444 -18.76569 -18.76534 -14.03722 -9.96650 -9.96387 -9.96103 -9.96038 -9.95909 -9.94665 -9.94600 -9.93885 -9.17711 -9.17148 -7.95295 -7.75910 -7.00265 -6.99676 -6.98889 -6.98879 -6.98351 -6.98320 -5.97281 -5.96995 -5.96860 -5.78106 -5.77477 -5.77067 -1.10994 -0.98650 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-0.06511 0.13639 0.08272 -0.08193 0.37150 -0.44776 0.53900 0.12283 -0.29777 0.00726 3.02996 0.10559 -0.59121 -3.26959 -0.53392 -0.59010 -0.27977 -1.58287 0.88273 -0.06966 -0.11679 -0.02144 0.04105 0.01484 -0.02224 0.11860 0.23248 -0.00075 -0.01047 0.00466 0.00060 -0.00647 -0.00897 -0.31784 -0.00145 -0.01229 0.01139 -0.01182 -0.00302 -0.08461 0.00196 0.00036 -0.01004 0.00694 0.02760 -0.00939 0.01423 0.00001 -0.06464 -0.00122 -0.00264 0.00147 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74382 1.22405 0.97377 1.01215 1.08337 0.92196 1.80194 1.80308 1.78345 0.22740 0.22738 0.22859 0.91278 0.92657 0.68168 0.94926 0.96072 0.52109 0.74381 1.22407 0.97363 1.01225 1.07906 0.92373 1.80099 1.78978 1.79794 0.22766 0.22834 0.22779 0.89891 0.75888 0.86139 0.93056 0.68445 0.85894 0.74089 1.22759 0.97486 1.00620 1.15391 0.36504 1.79941 1.80109 1.79864 0.20843 0.20679 0.20880 0.74440 0.76940 0.72810 0.42556 0.20692 0.43508 0.74104 1.22735 0.97756 1.00689 1.10339 0.81559 1.79372 1.80139 1.80247 0.21077 0.20900 0.20952 0.65052 0.75677 0.76108 0.34185 0.50114 0.65398 1.13252 0.85905 0.95634 1.02162 1.19462 1.10833 1.11281 0.42202 0.36762 0.36503 1.13254 0.85903 0.95825 1.02848 1.23558 0.97446 1.20150 0.45563 0.27087 0.42975 1.15929 0.83104 0.80861 0.76588 1.08889 0.93092 1.03255 0.35789 0.13746 0.29900 1.17435 0.81429 0.73072 0.60922 0.84775 0.82407 0.94960 0.03786 0.10098 0.23463 1.17435 0.81424 0.73194 0.61595 0.91214 0.81675 0.89397 0.13588 0.09554 0.14374 1.17412 0.81397 0.74763 0.64581 0.87797 0.93409 0.91370 0.07321 0.08783 0.23215 1.17436 0.81415 0.73273 0.75908 0.90689 0.97582 0.75480 0.13020 0.29548 0.07433 1.17436 0.81411 0.73217 0.78149 0.92766 0.79427 0.91131 0.22426 0.11535 0.15160 1.17440 0.81413 0.75911 0.47741 0.88778 0.90862 0.81828 0.06984 0.02920 0.18600 1.17438 0.81422 0.75971 0.44587 0.87721 0.93556 0.81692 0.05350 0.09805 0.15068 1.17435 0.81417 0.76488 0.61868 0.92146 0.85962 0.86478 0.19545 0.04355 0.25963 0.49501 0.21345 0.50715 0.26377 0.50576 0.24237 0.50744 0.23493 0.50676 0.21512 0.51069 0.22300 0.49778 0.17585 0.50957 0.20043 0.50774 0.19555 0.51365 0.22196 0.50767 0.20610 3.0507 -0.4237 -4.8746 5.7661 -106.1517 -121.5957 -122.4447 -13.2960 0.4688 -9.3633 10.5790 -4.8650 -5.7140 -13.2960 0.4688 -9.3633 132.6721 -3.2748 34.9023 36.0090 -5.4287 -22.2993 15.2447 1.7081 7.5253 16.6360 -3923.0985 -1803.3601 -742.6481 22.2700 -71.0240 12.8127 -233.7291 32.5932 -175.8652 -999.0604 -797.5669 -435.3111 -104.8446 18.6130 32.7034 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 0 277.1270999999999 AuxInfo=1/0/N:14,13,11,12,8,9,15,10,1,2,7,5,6,4,3/E:(3,4)(5,6)(9,10)(12,13)/CRV:1.3,2.3,7.3,8.3,12.1,13.1/rA:26ClClSSO1O1NCCC3CCC3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s3;s7;s7;s3s4;s1s8;s2s9;s10;s13;s4s14;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.311727 0.000000 3.849276 5.134343 0.000000 6.668791 6.617658 3.189502 0.000000 3.926755 4.775391 1.632057 4.462321 0.000000 3.957638 6.583644 1.625400 3.587788 2.843630 0.000000 3.368187 4.170848 1.850564 3.584207 2.912512 2.763242 0.000000 2.834440 5.061174 2.821369 4.448610 3.946647 2.967802 1.467505 0.000000 3.980440 2.779326 2.818081 4.208903 3.291232 4.105761 1.473601 2.597632 0.000000 5.626010 5.549997 1.849960 1.792334 2.755288 2.853703 2.835553 4.037109 3.352871 0.000000 1.883839 4.981852 3.853852 5.938696 4.522056 4.015276 2.578451 1.534517 3.210187 5.318431 0.000000 3.617153 1.894923 3.446302 5.515079 3.194129 4.791388 2.558311 3.448323 1.545264 4.305639 3.445929 0.000000 6.548168 5.697526 2.862196 2.667669 3.061702 3.991786 3.937588 5.268504 4.072006 1.382832 6.428492 4.750278 0.000000 7.862444 6.609301 4.118435 2.655574 4.501239 5.053249 4.983815 6.266175 5.051757 2.339298 7.546639 5.902547 1.442110 0.000000 8.044653 7.102321 4.332339 1.795581 5.156403 4.994288 4.940749 6.039361 5.189050 2.506840 7.458485 6.324938 2.365368 1.387399 0.000000 3.004817 6.012483 2.705318 4.344291 3.978121 2.237995 2.079609 1.107157 3.467350 4.011664 2.174859 4.285658 5.317006 6.309171 6.025603 0.000000 3.797744 5.391895 3.624316 4.465062 4.882751 3.732239 2.089327 1.112598 2.946669 4.460440 2.141045 4.044395 5.724812 6.527294 6.097765 1.784693 0.000000 4.393934 2.899643 3.748445 4.663211 4.378306 4.839743 2.080793 2.720024 1.107253 4.171442 3.205622 2.184505 4.952329 5.758306 5.707890 3.744927 2.679370 0.000000 4.954879 2.930133 2.937982 3.691440 3.353795 4.384578 2.110287 3.447449 1.106902 2.840921 4.270441 2.170411 3.311836 4.144484 4.358423 4.173548 3.695390 1.775353 0.000000 2.427338 5.981403 4.702804 6.584201 5.481133 4.547966 3.493680 2.171633 4.227181 6.155318 1.101415 4.528688 7.345140 8.414060 8.207961 2.498215 2.448660 4.081720 5.267438 0.000000 2.430935 4.245616 4.391729 6.360307 4.882199 4.866355 2.884278 2.214796 2.982680 5.703666 1.100985 3.011814 6.699277 7.790155 7.758606 3.116551 2.557194 2.753096 4.084510 1.802229 0.000000 3.769476 2.444685 3.163282 5.518603 2.429694 4.593047 2.916799 3.961217 2.207991 4.042519 4.049401 1.098158 4.277286 5.543229 6.168770 4.591742 4.721019 3.109687 2.510323 5.144596 3.823675 0.000000 2.886423 2.436923 3.912838 6.242343 3.688832 5.002475 2.889294 3.319536 2.229335 5.086318 2.838306 1.097290 5.670257 6.873827 7.228811 4.173171 3.969354 2.585718 3.116067 3.861023 2.283005 1.802521 0.000000 6.452335 5.471197 3.070492 3.716138 2.662359 4.321506 4.271342 5.636766 4.258877 2.177238 6.604698 4.574911 1.092079 2.257877 3.402513 5.722705 6.239382 5.248054 3.564289 7.583208 6.825716 3.886412 5.490461 0.000000 8.765328 7.113787 5.072493 3.708862 5.220734 6.049385 5.966558 7.295211 5.890509 3.369948 8.526467 6.605353 2.237350 1.091962 2.185309 7.367768 7.568937 6.598963 4.916603 9.428304 8.715815 6.170713 7.622550 2.676306 0.000000 9.025871 7.947199 5.363343 2.505183 6.243401 5.908890 5.852888 6.867577 6.078195 3.566781 8.324091 7.281625 3.421921 2.239330 1.089034 6.844697 6.796771 6.476637 5.231069 9.018108 8.612000 7.188053 8.187836 4.420583 2.671982 0.000000 0.4797143 0.2621429 0.2045517 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= 194 194 196 197 197 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 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= 8256 NPrTT= 39125 LenC2= 7181 LenP2D= 21805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.03D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2231.04133177666 -2230.85273308716 0.188598689497 -2231.37111081584 -0.518377728674 -2231.43737841148 -0.066267595646 -2231.59607225963 -0.158693848148 -2231.61080378966 -0.014731530025 -2231.61655050459 -0.005746714930 -2231.61740125728 -0.000850752692 -2231.61747333699 -0.000072079713 -2231.61747390814 -0.000000571154 -2231.61765837688 -0.000184468740 -2231.61765851691 -0.000000140023 -2231.61765835987 0.000000157040 -2231.61765890352 -0.000000543652 -2231.61765891795 -0.000000014427 -2231.61765892048 -0.000000002531 -2231.61765892062 -0.000000000145 -2231.61765892060 0.000000000021 -2231.61765892067 -0.000000000067 -2231.61765892 19 2.226491462540e+03 -8.474203731790e+03 2.419240748641e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 939524096 MDV= 720753694 LenX= 720753694 LenY= 720711637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20021962e+00 -1.66699476e-01 -1.91780125e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 17 16 16 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.011011158 -0.001386474 0.036766814 -0.013720434 -0.031191081 -0.016921888 0.009836127 -0.024894219 -0.112852807 0.008846505 0.064401755 -0.023535393 -0.064127163 -0.122618591 0.118464367 0.029189863 0.173665601 0.053782864 -0.036130021 0.008623674 -0.037007863 0.014298023 0.012316171 -0.006840942 0.015103926 -0.001248742 -0.002591894 0.034925341 -0.037330010 -0.007779441 0.000754738 0.001318511 -0.031093763 0.004118923 0.017349372 0.027147551 0.001023415 -0.023347009 0.004854741 -0.008797796 -0.016426786 0.009322162 0.011701684 -0.012942353 -0.003044490 -0.003647765 -0.009090600 -0.005285432 -0.002231729 -0.001610292 0.004138099 0.003101184 0.002394051 0.006157551 -0.005617899 0.000478791 0.001694611 0.004469732 -0.002280034 0.000256491 0.002317302 0.002930163 -0.000299126 -0.002917726 0.003174586 -0.011129675 0.003166920 -0.001247484 -0.002670173 -0.003183532 0.000038150 0.002271800 0.003875090 -0.005115025 -0.000586572 0.004656449 0.004037874 -0.003217589 0.173665601 0.035479587 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2231.70012429545 -2231.70015178567 -0.000027490220 -2231.70014554499 0.000006240673 -2231.70015245168 -0.000006906680 -2231.70015260397 -0.000000152293 -2231.70015263380 -0.000000029828 -2231.70015264298 -0.000000009188 -2231.70015264340 -0.000000000421 -2231.70015264339 0.000000000012 -2231.70015264350 -0.000000000103 -2231.70015264 10 2.224587577085e+03 -8.361280477059e+03 2.364405579500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 939524096 MDV= 720753694 LenX= 720753694 LenY= 720711637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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495.253159 495.449490 561.672246 561.743041 2.224587577085D+03 PT2810.400S Thu Feb 1 04:22:32 2018 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 Cl S S O O N C C C C C C C C H H H H H H H H H H H 0.016937 -0.022165 1.198882 0.435979 -0.539962 -0.546081 -0.411506 -0.323477 -0.334500 -0.500472 -0.617825 -0.626578 -0.124784 -0.126103 -0.516572 0.291542 0.229081 0.251866 0.257626 0.278122 0.266314 0.326364 0.289991 0.296711 0.264385 0.286224 0.00000 -18.77899 -14.05549 -9.98518 -9.97201 -9.96655 -9.96598 -9.96592 -9.95620 -9.95248 -9.94662 -9.17511 -9.16840 -7.91546 -7.75966 -7.00095 -6.99401 -6.98719 -6.98702 -6.98070 -6.98039 -5.93500 -5.93388 -5.93298 -5.78181 -5.77669 -5.77110 -0.99381 -0.89645 -0.86960 -0.84528 -0.78257 -0.77114 -0.72356 -0.71217 -0.70170 -0.67081 -0.63298 -0.58960 -0.56361 -0.54148 -0.52057 -0.50341 -0.48790 -0.45765 -0.43894 -0.42557 -0.42453 -0.42216 -0.41291 -0.39373 -0.39120 -0.38255 -0.37825 -0.37012 -0.35724 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-0.05918 -0.00238 -0.01297 -0.00948 0.00019 0.04987 -0.00398 0.00424 0.00222 -0.05986 -0.00574 -0.00280 0.00192 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74384 1.22402 0.97411 1.01224 1.08465 0.92851 1.80182 1.80245 1.78291 0.22770 0.22766 0.22915 0.90776 0.91568 0.66807 0.96776 0.96387 0.56920 0.74383 1.22404 0.97392 1.01248 1.08047 0.92889 1.80143 1.78876 1.79723 0.22790 0.22887 0.22819 0.90118 0.74025 0.84821 0.96100 0.70880 0.87084 0.74104 1.22736 0.97810 1.00468 1.14115 0.58391 1.79708 1.79711 1.79587 0.20969 0.20766 0.20962 0.69518 0.71575 0.68086 0.48575 0.27658 0.44361 0.74109 1.22727 0.97863 1.00652 1.10821 0.84012 1.79410 1.80023 1.80014 0.21097 0.20962 0.21012 0.65033 0.73471 0.72720 0.42170 0.56719 0.60783 1.13287 0.85888 0.98135 1.01076 1.19451 1.02389 1.04110 0.47879 0.39504 0.39336 1.13288 0.85886 0.98235 1.01908 1.21802 0.83860 1.20054 0.49543 0.29141 0.47537 1.15948 0.83090 0.82569 0.76865 1.09739 0.92961 0.94927 0.38119 0.09489 0.30821 1.17431 0.81429 0.73385 0.60650 0.86124 0.82426 0.95429 0.05108 0.09611 0.21776 1.17434 0.81426 0.73566 0.60907 0.91852 0.81280 0.89854 0.12097 0.08689 0.15226 1.17445 0.81396 0.74443 0.70002 0.82491 0.89551 0.85427 0.11948 0.11134 0.19159 1.17447 0.81413 0.73578 0.76036 0.90643 0.96872 0.71245 0.12736 0.26504 0.09917 1.17449 0.81407 0.73825 0.77718 0.92791 0.75601 0.89544 0.19801 0.12611 0.17024 1.17443 0.81416 0.76173 0.49023 0.86645 0.87314 0.86232 0.04633 0.03620 0.17119 1.17441 0.81426 0.76063 0.45679 0.87321 0.90217 0.83508 0.08678 0.12195 0.08580 1.17447 0.81417 0.76210 0.63948 0.87619 0.82084 0.88677 0.19959 0.09439 0.22430 0.49975 0.20427 0.50643 0.25568 0.50730 0.24278 0.50945 0.22754 0.50842 0.21606 0.51188 0.22808 0.50481 0.18211 0.51218 0.20263 0.50258 0.19333 0.50853 0.23017 0.50517 0.21967 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 Cl S S O O N C C C C C C C C H H H H H H H H H H H -0.031391 -0.066306 1.009003 0.364020 -0.510537 -0.512538 -0.345290 -0.333687 -0.323319 -0.429956 -0.563908 -0.577714 -0.096172 -0.111075 -0.492309 0.295976 0.237881 0.249919 0.263009 0.275523 0.260046 0.313085 0.285189 0.304096 0.261301 0.275155 0.00000 1.16077826e+00 -3.43528616e-03 -2.05523573e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9504 -0.0087 -5.2239 5.9995 -105.8635 -122.2056 -122.8031 -16.2374 0.8827 -11.7529 11.0939 -5.2482 -5.8457 -16.2374 0.8827 -11.7529 135.6671 21.2199 44.4218 36.6402 -4.8092 -18.8282 24.4500 6.3002 14.9779 16.6301 -4023.9564 -1866.0509 -937.5149 -18.7320 -50.4118 5.9403 -281.3099 41.3662 -212.6576 -1005.1028 -827.9394 -480.4885 -134.0548 30.8317 30.3095 0 -2231.7001526 7.959E-9 4.562E-5 8.2480692,-3.901922,-4.3461472,-12.0720759,0.6562497,-8.7380111 C01[X(C8H11Cl2N1O2S2)] 1.1607783 -0.0034353 -2.0552357 @ -0.000011184 -0.000011863 0.000026076 -0.000006688 0.000000613 -0.000019980 0.000107463 -0.000068755 0.000120802 -0.000034686 -0.000001444 0.000061063 -0.000009138 -0.000006143 0.000025632 0.000011395 -0.000015422 -0.000027108 0.000038403 0.000084879 -0.000199068 -0.000046064 0.000051804 -0.000030919 0.000010094 -0.000055791 0.000038121 -0.000004533 0.000148794 -0.000083556 -0.000027823 0.000016354 0.000058093 -0.000038692 -0.000054191 0.000010149 -0.000026223 -0.000078511 0.000064129 -0.000013406 -0.000056059 0.000014719 0.000002590 0.000036985 -0.000029726 -0.000000387 -0.000038508 0.000000786 -0.000007849 -0.000009509 0.000031488 0.000023056 0.000036431 0.000013681 -0.000025581 -0.000002593 0.000004759 0.000028113 0.000006147 -0.000034688 0.000007173 0.000014525 -0.000009146 0.000006129 0.000021375 -0.000020709 -0.000007138 -0.000003173 -0.000000677 -0.000001734 -0.000003479 -0.000003884 0.000005975 -0.000016994 0.000002764 0.000020737 0.000004529 -0.000012802 277.1270999999999 AuxInfo=1/0/N:14,13,11,12,8,9,15,10,1,2,7,5,6,4,3/E:(3,4)(5,6)(9,10)(12,13)/CRV:1.3,2.3,7.3,8.3,12.1,13.1/rA:26ClClSSO1O1NCCC3CCC3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s3;s7;s7;s3s4;s1s8;s2s9;s10;s13;s4s14;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000245664 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H11Cl2NO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.1270999999999 0 1 AuxInfo=1/0/N:14,13,11,12,8,9,15,10,1,2,7,5,6,4,3/E:(3,4)(5,6)(9,10)(12,13)/CRV:1.3,2.3,7.3,8.3,12.1,13.1/rA:26ClClSSO1O1NCCC3CCC3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s3;s7;s7;s3s4;s1s8;s2s9;s10;s13;s4s14;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32203.inp" -scrdir="/scratch/" chk=000245664-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000245664 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 35 32 32 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 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| 0.000270 0.000087 0.122614 0.033008 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.525882e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1540.5871729318 204 452 204 74 74 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 0 277.1270999999999 AuxInfo=1/0/N:14,13,11,12,8,9,15,10,1,2,7,5,6,4,3/E:(3,4)(5,6)(9,10)(12,13)/CRV:1.3,2.3,7.3,8.3,12.1,13.1/rA:26ClClSSO1O1NCCC3CCC3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s3;s7;s7;s3s4;s1s8;s2s9;s10;s13;s4s14;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.311727 0.000000 3.849276 5.134342 0.000000 6.668791 6.617658 3.189503 0.000000 3.926755 4.775391 1.632057 4.462321 0.000000 3.957638 6.583643 1.625399 3.587789 2.843630 0.000000 3.368187 4.170847 1.850564 3.584207 2.912512 2.763242 0.000000 2.834440 5.061175 2.821369 4.448610 3.946647 2.967801 1.467506 0.000000 3.980440 2.779326 2.818081 4.208902 3.291232 4.105761 1.473600 2.597633 0.000000 5.626010 5.549996 1.849961 1.792335 2.755288 2.853704 2.835552 4.037109 3.352871 0.000000 1.883839 4.981852 3.853852 5.938696 4.522057 4.015276 2.578451 1.534517 3.210187 5.318431 0.000000 3.617152 1.894923 3.446301 5.515079 3.194129 4.791387 2.558310 3.448323 1.545264 4.305638 3.445928 0.000000 6.548169 5.697526 2.862197 2.667669 3.061702 3.991786 3.937588 5.268504 4.072006 1.382832 6.428493 4.750278 0.000000 7.862444 6.609301 4.118436 2.655574 4.501239 5.053248 4.983815 6.266175 5.051756 2.339298 7.546639 5.902547 1.442110 0.000000 8.044653 7.102321 4.332339 1.795581 5.156403 4.994289 4.940748 6.039361 5.189049 2.506840 7.458485 6.324937 2.365368 1.387399 0.000000 3.004817 6.012483 2.705318 4.344291 3.978121 2.237995 2.079609 1.107156 3.467350 4.011664 2.174859 4.285657 5.317006 6.309171 6.025603 0.000000 3.797744 5.391895 3.624316 4.465062 4.882751 3.732239 2.089327 1.112598 2.946669 4.460440 2.141045 4.044395 5.724813 6.527294 6.097765 1.784692 0.000000 4.393934 2.899643 3.748446 4.663211 4.378306 4.839743 2.080793 2.720024 1.107254 4.171442 3.205622 2.184506 4.952330 5.758307 5.707889 3.744926 2.679370 0.000000 4.954879 2.930133 2.937981 3.691440 3.353794 4.384577 2.110286 3.447450 1.106902 2.840920 4.270441 2.170412 3.311836 4.144483 4.358423 4.173548 3.695391 1.775354 0.000000 2.427339 5.981403 4.702804 6.584202 5.481133 4.547966 3.493681 2.171633 4.227181 6.155318 1.101415 4.528688 7.345141 8.414061 8.207961 2.498214 2.448660 4.081721 5.267438 0.000000 2.430935 4.245616 4.391729 6.360307 4.882199 4.866355 2.884278 2.214796 2.982681 5.703666 1.100985 3.011815 6.699278 7.790156 7.758606 3.116551 2.557194 2.753097 4.084510 1.802230 0.000000 3.769475 2.444686 3.163281 5.518603 2.429694 4.593046 2.916799 3.961216 2.207991 4.042518 4.049400 1.098157 4.277286 5.543229 6.168770 4.591741 4.721019 3.109687 2.510322 5.144596 3.823675 0.000000 2.886423 2.436922 3.912838 6.242343 3.688832 5.002475 2.889294 3.319537 2.229335 5.086318 2.838306 1.097290 5.670257 6.873827 7.228810 4.173171 3.969355 2.585718 3.116068 3.861023 2.283006 1.802521 0.000000 6.452335 5.471197 3.070492 3.716139 2.662358 4.321506 4.271342 5.636766 4.258877 2.177238 6.604698 4.574911 1.092079 2.257877 3.402513 5.722706 6.239383 5.248054 3.564289 7.583209 6.825716 3.886412 5.490461 0.000000 8.765329 7.113786 5.072493 3.708863 5.220734 6.049386 5.966558 7.295212 5.890509 3.369948 8.526467 6.605353 2.237350 1.091962 2.185309 7.367768 7.568937 6.598962 4.916602 9.428304 8.715815 6.170713 7.622549 2.676306 0.000000 9.025871 7.947199 5.363343 2.505183 6.243400 5.908890 5.852887 6.867578 6.078194 3.566781 8.324092 7.281625 3.421921 2.239330 1.089034 6.844697 6.796772 6.476637 5.231069 9.018109 8.612001 7.188053 8.187836 4.420583 2.671982 0.000000 C8H11Cl2NO2S2 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 0 277.1270999999999 AuxInfo=1/0/N:14,13,11,12,8,9,15,10,1,2,7,5,6,4,3/E:(3,4)(5,6)(9,10)(12,13)/CRV:1.3,2.3,7.3,8.3,12.1,13.1/rA:26ClClSSO1O1NCCC3CCC3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s3;s7;s7;s3s4;s1s8;s2s9;s10;s13;s4s14;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4797143 0.2621429 0.2045517 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= 8256 NPrTT= 39125 LenC2= 7181 LenP2D= 21805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.03D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 195 195 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2231.06703579780 -2230.21246370492 0.854572092876 -2230.66498544866 -0.452521743740 -2230.11297417682 0.552011271842 -2231.55114159878 -1.438167421959 -2231.38333291817 0.167808680612 -2231.61587976814 -0.232546849966 -2231.69729793401 -0.081418165876 -2231.69736844129 -0.000070507280 -2231.69981840710 -0.002449965808 -2231.69996184020 -0.000143433103 -2231.69999494352 -0.000033103320 -2231.70000092304 -0.000005979520 -2231.70009137255 -0.000090449503 -2231.70009140674 -0.000000034192 -2231.70009079356 0.000000613180 -2231.70009163120 -0.000000837641 -2231.70009173036 -0.000000099162 -2231.70009173658 -0.000000006222 -2231.70009173688 -0.000000000296 -2231.70009173695 -0.000000000069 -2231.70009173700 -0.000000000051 -2231.70009174 22 2.224588006997e+03 -8.361281433279e+03 2.364406161613e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078195. IVT= 146230 IEndB= 146230 NGot= 939524096 MDV= 720753362 LenX= 720753362 LenY= 720711305 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939906. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.19D-14 1.23D-09 XBig12= 3.11D+02 6.29D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.19D-14 1.23D-09 XBig12= 1.99D+02 2.01D+00. 78 vectors produced by pass 2 Test12= 1.19D-14 1.23D-09 XBig12= 1.10D+00 1.31D-01. 78 vectors produced by pass 3 Test12= 1.19D-14 1.23D-09 XBig12= 7.17D-04 3.51D-03. 65 vectors produced by pass 4 Test12= 1.19D-14 1.23D-09 XBig12= 2.24D-07 4.02D-05. 10 vectors produced by pass 5 Test12= 1.19D-14 1.23D-09 XBig12= 1.70D-11 8.13D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.23D-09 XBig12= 3.29D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 390 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.708 -13.282 148.045 4.462 11.956 138.641 282.880 -26.770 315.679 25.379 52.312 340.823 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1467.900S Thu Feb 1 04:28:53 2018 -100.69647 -100.68978 -88.32562 -88.15865 -18.78175 -18.77900 -14.05545 -9.98518 -9.97200 -9.96656 -9.96597 -9.96591 -9.95620 -9.95249 -9.94662 -9.17507 -9.16841 -7.91546 -7.75966 -7.00091 -6.99401 -6.98715 -6.98698 -6.98070 -6.98039 -5.93500 -5.93388 -5.93298 -5.78181 -5.77668 -5.77110 -0.99382 -0.89645 -0.86959 -0.84528 -0.78256 -0.77114 -0.72356 -0.71217 -0.70170 -0.67081 -0.63297 -0.58960 -0.56360 -0.54148 -0.52057 -0.50341 -0.48790 -0.45764 -0.43893 -0.42557 -0.42454 -0.42216 -0.41291 -0.39373 -0.39120 -0.38255 -0.37825 -0.37012 -0.35725 -0.34998 -0.34663 -0.34106 -0.27727 -0.26860 -0.26420 -0.26321 -0.26193 -0.26019 -0.25904 -0.25479 -0.25032 -0.24761 -0.21984 -0.10504 -0.10009 -0.04539 -0.03772 -0.03190 -0.02988 -0.02699 -0.01011 0.00483 0.05353 0.06536 0.07511 0.08923 0.10411 0.10995 0.11567 0.11975 0.12688 0.13992 0.14206 0.15404 0.17264 0.18734 0.19191 0.20268 0.20628 0.23011 0.24131 0.24904 0.26075 0.26587 0.27169 0.28206 0.28516 0.29642 0.31098 0.32213 0.32968 0.33474 0.34637 0.35852 0.36183 0.37195 0.37261 0.38843 0.39280 0.41111 0.42815 0.45553 0.46030 0.47600 0.50147 0.54409 0.55295 0.56290 0.57436 0.58155 0.59575 0.60560 0.62839 0.63227 0.65260 0.66330 0.69378 0.70362 0.71245 0.71615 0.73427 0.75656 0.76330 0.76651 0.78038 0.79856 0.82342 0.84948 0.86013 0.86843 0.88504 0.90377 0.91792 0.93080 0.95476 0.98314 0.99181 1.04277 1.06479 1.08285 1.09828 1.11501 1.12065 1.14896 1.18714 1.19956 1.24013 1.31775 1.33367 1.37592 1.48173 1.55290 5.05484 5.05720 5.06367 5.08251 5.13474 5.19437 5.90289 5.90484 5.90757 5.90892 5.91985 5.93256 7.31599 7.46365 8.62447 8.68353 22.29640 22.43562 22.44121 22.48484 22.56591 22.57512 22.60547 22.68099 31.43752 41.42874 41.44037 191.55538 191.72736 217.49306 217.55846 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 Cl S S O O N C C C C C C C C H H H H H H H H H H H -0.031394 -0.066312 1.008901 0.364064 -0.510535 -0.512490 -0.345076 -0.333838 -0.323498 -0.429940 -0.563913 -0.577607 -0.096074 -0.111093 -0.492348 0.295998 0.237908 0.249950 0.263028 0.275525 0.260031 0.313053 0.285186 0.303996 0.261325 0.275155 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl S S O O N C C C C C C C C -0.031394 -0.066312 1.008901 0.364064 -0.510535 -0.512490 -0.345076 0.200069 0.189479 -0.429940 -0.028358 0.020632 0.207922 0.150231 -0.217193 0.00000 -1.26179674e+00 5.64345065e-01 -1.91325682e+00 1.79707925e+02 -1.32824460e+01 1.48044540e+02 4.46245021e+00 1.19556845e+01 1.38640880e+02 -8.0414 -6.8606 -0.0018 -0.0010 0.0027 5.9529 22.2393 30.1123 39.5309 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 21.8975 30.0691 39.4399 47.1999 66.9067 76.9400 105.0965 129.6488 149.7768 186.2205 202.8992 214.0120 227.9870 246.0905 265.1020 280.3744 308.4227 354.6199 386.0622 430.2471 469.2983 481.5024 555.8420 578.5493 609.0059 621.4524 679.9739 684.6938 711.2270 760.2566 793.7198 815.7184 816.0651 854.0205 907.1509 920.8716 928.4148 936.5400 944.9723 998.1301 1022.1731 1052.4787 1056.1060 1095.7441 1123.9949 1189.4094 1209.0586 1231.3442 1245.3301 1253.6235 1295.9629 1316.2405 1328.4507 1349.5716 1373.2921 1436.8999 1440.1055 1442.9902 1450.1139 1470.6951 1518.9914 2944.2551 2989.0337 3030.1143 3048.2301 3051.0333 3084.4112 3127.6759 3173.3222 3185.1768 3201.9029 3236.0257 10.6881 7.2189 9.5492 9.9112 5.7653 9.9964 3.8084 6.9267 3.8334 4.8151 7.9665 3.4035 6.3037 11.5926 6.1585 3.6814 7.9011 2.5130 12.9082 3.8985 8.3843 5.3973 3.1776 5.2544 10.7331 4.1038 7.0998 5.9647 1.1760 1.3061 13.2160 4.6388 2.2093 1.2497 2.1165 4.4466 1.4387 6.5744 2.4301 1.4852 3.7714 1.7921 2.0512 1.0997 1.4081 1.3654 1.4141 2.9403 1.1782 1.1653 1.2089 1.1537 2.2401 1.1958 1.2436 1.1145 1.2990 3.1087 1.0968 1.0926 5.2768 1.0661 1.0596 1.0912 1.1033 1.0604 1.0571 1.1099 1.1117 1.0902 1.0978 1.1012 0.0030 0.0038 0.0088 0.0130 0.0152 0.0349 0.0248 0.0686 0.0507 0.0984 0.1932 0.0918 0.1930 0.4136 0.2550 0.1705 0.4428 0.1862 1.1335 0.4252 1.0880 0.7373 0.5784 1.0362 2.3454 0.9338 1.9341 1.6475 0.3505 0.4448 4.9055 1.8186 0.8669 0.5370 1.0262 2.2217 0.7306 3.3975 1.2785 0.8718 2.3217 1.1696 1.3479 0.7780 1.0481 1.1381 1.2180 2.6266 1.0766 1.0790 1.1963 1.1777 2.3292 1.2832 1.3819 1.3557 1.5872 3.8138 1.3589 1.3924 7.1735 5.4451 5.5776 5.9033 6.0401 5.8156 5.9251 6.3970 6.5955 6.5165 6.6312 6.7942 0.9050 1.5479 0.9954 0.9877 5.1951 0.2651 0.3870 0.3392 2.3256 5.3785 5.4707 5.3463 1.6209 3.1870 5.7357 12.1878 3.3525 10.4318 25.2990 12.2812 90.1654 37.2682 1.2359 97.6082 16.2099 17.4126 16.0660 88.9782 108.1456 29.4887 80.5952 10.0018 31.5174 13.4444 19.0832 46.5508 4.8640 50.0603 24.3034 2.6694 6.5064 1.5161 8.1632 2.2855 15.7608 2.0958 36.0306 47.1075 10.0262 13.1632 14.2301 17.2389 3.4299 1.7114 1.9205 17.5111 19.7655 18.9338 13.3307 16.7810 3.9204 29.7884 10.1043 8.0371 6.0491 21.9133 6.3743 13.8616 4.7218 2.3868 4.9468 0.2279 17 17 16 16 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.06 -0.12 0.26 0.00 0.09 -0.03 0.09 0.01 -0.11 -0.28 0.08 -0.08 0.16 -0.01 0.03 0.09 0.04 0.00 0.11 0.06 -0.06 0.11 -0.02 0.05 0.11 0.10 -0.07 -0.01 -0.03 -0.05 0.05 -0.08 0.08 0.03 0.11 -0.06 0.10 -0.14 -0.09 -0.02 -0.15 -0.12 -0.22 -0.04 -0.08 0.11 -0.03 -0.11 0.15 -0.01 0.06 0.12 0.10 0.07 0.14 0.11 -0.10 0.07 -0.15 -0.04 0.05 -0.05 0.05 0.08 0.10 0.03 -0.07 0.13 -0.05 0.25 -0.21 -0.10 0.04 -0.24 -0.15 -0.35 -0.02 0.02 0.02 -0.04 0.17 -0.04 -0.10 -0.03 0.03 0.05 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