Gaussian 09 GINC-KIMIK2069 CBGUSER 000030176 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 165.53339999999997 0 1 AuxInfo=1/0/N:8,9,5,6,11,10,7,1,4,3,2/E:(1,2)(3,4)/CRV:7.3,10.1/rA:25ClOO1NCCC3CCCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s2;s1s10;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13175.inp" -scrdir="/scratch/" chk=000030176.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000030176 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 35 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 7 10 7 5 6 7 8 12 13 9 14 15 16 17 18 19 20 21 11 22 23 24 25 1.7819 1.37 1.4324 1.2299 1.4596 1.4559 1.3988 1.5147 1.0952 1.0958 1.5147 1.0958 1.0952 1.0948 1.0951 1.0944 1.0947 1.0951 1.0944 1.5174 1.0961 1.0965 1.0933 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 6 4 4 4 8 8 12 4 4 4 9 9 14 2 2 3 5 5 5 16 16 17 6 6 6 19 19 20 2 2 2 11 11 22 1 1 1 10 10 24 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 6 7 7 8 12 13 12 13 13 9 14 15 14 15 15 3 4 4 16 17 18 17 18 18 19 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 116.1693 116.0339 121.9824 121.9836 111.4899 109.8519 109.0934 109.3246 110.3246 106.6367 111.4897 108.5419 109.6103 108.7728 110.9238 107.3799 122.9711 112.7277 124.3012 111.3086 111.1861 110.3694 107.6342 108.0928 108.1179 111.2915 111.1323 110.3828 107.6401 108.1169 108.1485 109.7247 109.0528 109.4805 109.2366 110.3515 108.971 110.8204 108.0648 106.7095 111.1134 110.7885 109.2025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 7 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 2 2 2 22 22 22 23 23 23 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 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 3 4 11 22 23 8 12 13 8 12 13 9 14 15 9 14 15 2 3 2 3 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 24 25 1 24 25 1 24 25 0.0047 179.9435 -179.9995 60.3891 -58.7532 90.0024 -148.648 -32.091 -90.0023 31.3473 147.9043 89.9977 -150.2106 -33.2124 -89.9975 29.7941 146.7923 0.0563 179.9942 -179.9487 -0.0108 -60.2019 59.7931 179.7713 178.1423 -61.8627 58.1155 61.1784 -178.8266 -58.8484 -60.9954 58.9593 178.9498 179.3495 -60.6958 59.2947 61.4631 -178.5822 -58.5917 60.9246 -178.912 -57.3299 -179.5765 -59.4131 62.169 -59.7961 60.3673 -178.0506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 150 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 25 25 25 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= 4851 NPrTT= 23708 LenC2= 4528 LenP2D= 15133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.69D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00164 0.00369 0.00522 0.00571 0.00586 0.01041 0.01985 0.02101 0.04236 0.04360 0.04964 0.05501 0.05573 0.05588 0.05674 0.05697 0.05785 0.05805 0.05813 0.05973 0.06807 0.09614 0.09739 0.11186 0.12826 0.12921 0.13591 0.15297 0.15864 0.15875 0.16006 0.16010 0.16038 0.16159 0.16315 0.20397 0.22106 0.22266 0.22469 0.22927 0.24688 0.25039 0.25443 0.28235 0.30849 0.31637 0.31833 0.33182 0.34116 0.34151 0.34170 0.34190 0.34198 0.34239 0.34272 0.34283 0.34314 0.34331 0.34418 0.34455 0.35024 0.36630 0.37051 0.37901 0.39731 0.46552 0.53080 0.91054 RFO step: Lambda=-2.00356624D-08. 1 2 0.00107562 0.00000059 0.00000044 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 3.56834 2.68367 2.78393 2.38572 2.80313 2.79965 2.59787 2.91721 2.08343 2.09021 2.91587 2.08426 2.09159 2.08872 2.08485 2.08970 2.08900 2.08546 2.08930 2.86560 2.09615 2.08563 2.07989 2.07802 1.99984 2.07614 2.14270 2.06301 1.96994 1.90089 1.86912 1.91602 1.92684 1.87827 1.96893 1.88026 1.88267 1.91632 1.92845 1.88461 2.14136 1.93462 2.20721 1.94030 1.92384 1.92398 1.89785 1.88663 1.89004 1.94593 1.92592 1.92391 1.89229 1.88491 1.88936 1.87539 1.90789 1.92129 1.91020 1.96267 1.88605 1.94436 1.84252 1.84395 1.93540 1.95733 1.93504 -0.06658 3.07541 -2.91988 1.29188 -0.77723 1.65749 -2.49305 -0.46659 -1.42760 0.70505 2.73151 1.49603 -2.66924 -0.63884 -1.69947 0.41844 2.44884 -0.03731 3.10470 -3.12280 0.01921 -0.99965 1.10617 -3.09147 -3.12377 -1.01795 1.06759 1.09151 -3.08586 -1.00031 -1.01625 1.08768 -3.10953 -3.11358 -1.00965 1.07632 1.09270 -3.08655 -1.00058 1.20295 -3.03351 -0.85983 -3.01030 -0.96357 1.21012 -0.91396 1.13277 -2.97673 -0.00002 0.00000 0.00000 0.00010 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00006 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 0.00006 0.00008 -0.00001 -0.00005 -0.00002 -0.00003 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00002 -0.00003 -0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00003 0.00000 0.00004 -0.00002 -0.00002 -0.00005 0.00003 0.00001 0.00003 0.00003 0.00004 -0.00006 -0.00001 -0.00002 -0.00004 -0.00003 0.00079 0.00084 0.00084 0.00041 0.00038 0.00039 0.00004 0.00001 0.00002 0.00074 0.00077 0.00076 0.00109 0.00112 0.00111 0.00019 0.00019 -0.00018 -0.00018 0.00000 -0.00002 0.00001 0.00005 0.00003 0.00006 0.00003 0.00001 0.00004 0.00008 0.00008 0.00006 0.00005 0.00005 0.00003 0.00004 0.00004 0.00002 0.00000 0.00002 -0.00006 -0.00003 0.00000 -0.00008 -0.00002 0.00000 -0.00008 -0.00009 0.00000 0.00003 0.00008 0.00003 0.00005 -0.00008 0.00004 -0.00001 -0.00003 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00003 -0.00005 -0.00002 0.00010 -0.00007 -0.00001 -0.00006 0.00005 0.00001 0.00005 -0.00007 -0.00004 -0.00001 0.00007 -0.00006 0.00010 -0.00003 -0.00002 -0.00005 0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00004 0.00006 0.00001 0.00001 0.00002 0.00000 0.00003 -0.00005 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00033 0.00038 0.00036 -0.00001 0.00005 0.00013 -0.00040 -0.00035 -0.00027 0.00015 0.00013 0.00020 0.00053 0.00051 0.00058 0.00011 0.00007 -0.00028 -0.00032 -0.00009 -0.00012 -0.00012 -0.00020 -0.00023 -0.00023 -0.00023 -0.00026 -0.00026 -0.00008 -0.00003 -0.00006 -0.00011 -0.00006 -0.00009 -0.00017 -0.00012 -0.00015 0.00010 0.00012 0.00009 0.00008 0.00010 0.00007 0.00005 0.00007 0.00004 -0.00011 -0.00001 -0.00003 0.00010 0.00001 0.00004 -0.00008 0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 0.00012 0.00002 -0.00010 -0.00004 0.00007 -0.00003 0.00000 -0.00005 0.00006 0.00000 0.00007 -0.00011 -0.00003 0.00000 0.00006 -0.00004 0.00006 -0.00003 -0.00005 -0.00003 0.00000 0.00000 0.00004 0.00005 -0.00004 -0.00005 -0.00004 0.00008 0.00004 0.00001 0.00006 -0.00002 0.00001 -0.00009 0.00002 0.00002 0.00004 0.00006 0.00004 -0.00008 -0.00002 -0.00002 -0.00003 -0.00006 0.00112 0.00121 0.00120 0.00040 0.00042 0.00051 -0.00036 -0.00033 -0.00024 0.00089 0.00090 0.00096 0.00162 0.00163 0.00169 0.00030 0.00026 -0.00046 -0.00050 -0.00009 -0.00014 -0.00011 -0.00015 -0.00021 -0.00017 -0.00020 -0.00025 -0.00021 0.00001 0.00005 0.00001 -0.00006 -0.00001 -0.00006 -0.00012 -0.00008 -0.00012 0.00010 0.00014 0.00003 0.00005 0.00010 -0.00001 0.00003 0.00007 -0.00004 3.56823 2.68366 2.78389 2.38582 2.80315 2.79969 2.59780 2.91723 2.08343 2.09019 2.91590 2.08426 2.09157 2.08872 2.08484 2.08970 2.08899 2.08544 2.08931 2.86557 2.09617 2.08563 2.07990 2.07802 1.99985 2.07626 2.14271 2.06291 1.96989 1.90096 1.86909 1.91602 1.92679 1.87833 1.96893 1.88033 1.88256 1.91629 1.92846 1.88468 2.14133 1.93468 2.20718 1.94025 1.92381 1.92398 1.89785 1.88666 1.89008 1.94590 1.92587 1.92387 1.89238 1.88495 1.88937 1.87545 1.90787 1.92130 1.91011 1.96269 1.88606 1.94440 1.84258 1.84399 1.93532 1.95732 1.93501 -0.06661 3.07535 -2.91875 1.29309 -0.77603 1.65789 -2.49263 -0.46607 -1.42795 0.70471 2.73126 1.49692 -2.66833 -0.63788 -1.69786 0.42007 2.45053 -0.03701 3.10496 -3.12326 0.01870 -0.99974 1.10602 -3.09158 -3.12392 -1.01816 1.06742 1.09131 -3.08611 -1.00053 -1.01625 1.08774 -3.10952 -3.11364 -1.00966 1.07626 1.09258 -3.08663 -1.00070 1.20304 -3.03337 -0.85980 -3.01024 -0.96347 1.21010 -0.91393 1.13284 -2.97677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000011 0.003622 0.001076 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.396695e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 7 10 7 5 6 7 8 12 13 9 14 15 16 17 18 19 20 21 11 22 23 24 25 1.8883 1.4201 1.4732 1.2625 1.4834 1.4815 1.3747 1.5437 1.1025 1.1061 1.543 1.1029 1.1068 1.1053 1.1033 1.1058 1.1055 1.1036 1.1056 1.5164 1.1092 1.1037 1.1006 1.0996 -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 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 7 5 5 6 4 4 4 8 8 12 4 4 4 9 9 14 2 2 3 5 5 5 16 16 17 6 6 6 19 19 20 2 2 2 11 11 22 1 1 1 10 10 24 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 7 7 7 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 2 2 2 22 22 22 23 23 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 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 7 7 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 3 4 11 22 23 8 12 13 8 12 13 9 14 15 9 14 15 2 3 2 3 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 24 25 1 24 25 1 24 -3.8148 176.208 -167.2966 74.0192 -44.5317 94.9672 -142.8414 -26.7336 -81.7954 40.3961 156.5039 85.7162 -152.9361 -36.6028 -97.3727 23.9751 140.3083 -2.1376 177.8862 -178.9233 1.1005 -57.2756 63.3787 -177.1283 -178.9788 -58.3245 61.1686 62.539 -176.8067 -57.3136 -58.227 62.3195 -178.1631 -178.3951 -57.8485 61.6689 62.6071 -176.8463 -57.3289 68.9237 -173.8075 -49.2645 -172.4773 -55.2085 69.3345 -52.3659 64.9029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 165.53339999999997 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0.000000 7.738298 4.760630 4.353376 2.793978 3.138405 2.202922 3.831292 4.464130 1.105453 6.037972 7.112667 3.605489 2.521421 3.107853 2.570270 4.541295 5.212073 5.008623 0.000000 7.540864 4.390094 3.262703 2.806833 3.825485 2.186990 3.239812 5.164593 1.103576 5.359846 6.668591 4.175571 3.693961 2.509193 3.105385 5.262058 5.613310 5.951547 1.791894 0.000000 8.504488 5.560579 4.381501 3.467244 4.294456 2.187049 4.307576 5.374667 1.105613 6.677076 7.949805 4.975284 3.856241 2.533046 2.517757 5.139766 6.033982 6.104018 1.788758 1.790125 0.000000 3.802689 2.116991 2.863722 4.058146 4.691217 5.194995 2.815704 5.347366 5.752096 1.109236 2.156363 4.221080 5.611518 5.143258 6.068477 6.029121 4.769826 6.092681 6.089970 5.209300 6.723443 0.000000 2.973627 2.122479 2.519201 3.893608 4.631204 4.943302 2.607982 4.846602 5.914497 1.103667 2.189963 4.494017 5.666317 4.674449 5.647899 5.312656 4.074157 5.717835 6.416386 5.593988 6.781998 1.790988 0.000000 2.427470 3.381060 4.851283 5.669633 5.867829 6.994458 4.571264 5.968403 7.821089 2.168215 1.100628 5.298092 6.916178 6.981245 7.644689 6.739185 5.073275 6.484509 8.055780 7.461978 8.821166 2.472659 2.576568 0.000000 2.427991 2.602760 4.710917 4.783452 4.615580 6.233057 4.006092 4.819698 6.955374 2.183108 1.099643 3.849473 5.587757 6.499260 6.805699 5.764247 4.089061 5.157523 6.967266 6.711023 8.024763 2.582753 3.108291 1.811880 0.000000 1.5922978 0.4650023 0.3908073 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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 23708 LenC2= 4523 LenP2D= 15070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.88D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 143 143 143 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -939.430403980832 -939.404923208552 0.025480772279 -939.608419567786 -0.203496359233 -939.553053398082 0.055366169703 -939.683187037710 -0.130133639628 -939.707131772960 -0.023944735250 -939.707332227462 -0.000200454502 -939.707382021240 -0.000049793778 -939.707389680695 -0.000007659455 -939.707652909882 -0.000263229187 -939.707653019527 -0.000000109646 -939.707653099530 -0.000000080003 -939.707653246671 -0.000000147141 -939.707653273427 -0.000000026755 -939.707653273810 -0.000000000383 -939.707653273857 -0.000000000048 -939.707653273849 0.000000000009 -939.707653274 17 9.368078905001e+02 -3.706425857448e+03 1.083611359474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.72203484e-01 -2.53247409e-01 -7.57416418e-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 17 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010642635 -0.033404733 0.020098629 -0.007072466 -0.029752618 -0.016139503 0.005710600 0.044523445 0.020592034 -0.021909308 0.001554669 -0.004671482 -0.007719535 -0.001573123 -0.006676001 -0.003514944 0.014049756 0.009475576 0.035932137 -0.031824681 -0.006108175 -0.002098792 -0.008626905 0.005660396 0.007136249 0.003530119 -0.007342220 -0.015141996 0.012238198 0.002942015 0.012567594 0.018707379 -0.017330186 -0.003716013 0.001494121 -0.003171692 0.006762078 -0.000380803 -0.003127536 -0.000594705 0.002949557 0.005561116 0.000924516 -0.006755755 0.001628287 0.005610745 -0.001426850 0.004708540 -0.005347868 0.001889240 0.001336426 -0.001133590 -0.007458341 -0.002107537 0.001348491 -0.004278461 -0.006034666 -0.002771323 0.004879091 0.000088838 0.007425499 0.001819013 0.001017518 -0.000101532 0.008428209 -0.001709885 -0.000349933 0.003878395 0.005289622 -0.001990069 0.005131755 0.001411561 0.000686801 0.000409323 -0.005391676 0.044523445 0.011883931 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -939.720014000581 -939.720056411802 -0.000042411222 -939.720056019150 0.000000392652 -939.720206346557 -0.000150327407 -939.720206127274 0.000000219283 -939.720206545105 -0.000000417831 -939.720206633367 -0.000000088262 -939.720206653353 -0.000000019986 -939.720206653647 -0.000000000294 -939.720206653695 -0.000000000048 -939.720206653672 0.000000000023 -939.720206654 11 9.360982489107e+02 -3.687029331124e+03 1.074460378263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.687071 -18.796951 -18.736424 -14.031067 -10.034248 -9.966841 -9.964277 -9.935690 -9.934632 -9.889770 -9.884601 -9.165692 -6.991581 -6.977809 -6.977559 -1.001136 -0.919343 -0.860518 -0.773713 -0.702131 -0.690445 -0.666919 -0.595403 -0.578958 -0.556746 -0.505012 -0.472868 -0.444315 -0.436133 -0.411457 -0.400446 -0.394134 -0.385286 -0.381017 -0.369727 -0.353881 -0.348637 -0.332389 -0.329916 -0.325862 -0.310406 -0.307210 -0.299951 -0.254544 -0.253186 -0.244503 -0.220662 -0.202582 -0.030674 -0.000354 0.050032 0.087464 0.087710 0.093631 0.096778 0.102124 0.115551 0.118371 0.139232 0.147389 0.150443 0.158857 0.167104 0.171699 0.174055 0.180940 0.184273 0.194248 0.197593 0.202050 0.211423 0.236342 0.242903 0.248249 0.259969 0.274374 0.280710 0.282950 0.292505 0.300819 0.316977 0.323072 0.343929 0.347224 0.361721 0.393800 0.398621 0.418377 0.424313 0.441867 0.453695 0.480445 0.502543 0.510333 0.594861 0.619905 0.649660 0.684152 0.697390 0.716778 0.733246 0.777753 0.784071 0.816724 0.841638 0.857199 0.859988 0.886165 0.901141 0.909533 0.939591 0.959747 0.976362 1.004853 1.061327 1.073145 1.077980 1.091152 1.092432 1.098457 1.105632 1.125599 1.155844 1.168075 1.176143 1.234340 1.342163 1.427790 1.472665 1.674683 1.743830 5.906234 5.918664 5.923716 8.651014 22.369294 22.459440 22.511918 22.529569 22.581402 22.619519 22.646030 31.507415 41.518216 41.563830 217.522690 137.017164 29.116083 29.117744 22.046430 15.959194 15.958977 15.957460 15.959300 15.959166 15.957293 15.957123 21.398359 20.479627 20.497508 20.497879 2.402890 2.719772 2.007325 2.322564 1.593756 1.859616 1.771275 1.685383 1.415654 1.649991 1.600693 1.332936 1.244410 1.267142 1.428093 1.207270 1.300611 1.459934 1.271914 1.943709 1.721015 1.179708 1.173646 1.524325 1.298969 1.570838 1.166030 1.657922 2.340993 2.266155 2.354613 2.435203 1.995464 2.422797 2.379787 2.168312 1.179430 1.213627 1.164986 1.634404 1.150053 1.228152 1.341482 1.825824 0.939952 1.233094 1.085207 1.118718 1.234007 1.227771 1.130854 1.390137 1.613542 1.278898 1.417437 1.502972 1.169751 1.435885 1.365658 1.274522 1.438873 1.704920 1.706593 1.353210 1.483477 2.013418 1.302252 1.723162 1.714071 2.405075 2.217250 2.776476 1.517641 2.487278 2.347797 1.966889 2.117988 1.564968 3.293254 2.955647 2.946073 2.287119 2.612609 3.077288 2.922258 2.688997 2.596875 2.611720 2.774411 2.777908 2.847250 2.898101 2.970511 2.945117 3.037836 2.993992 3.018231 2.997271 2.977335 2.615199 2.673679 2.694182 2.646778 2.610341 2.630492 2.653560 2.618212 2.714916 2.753493 2.760332 2.777672 3.043121 3.342956 3.591332 5.108771 5.394526 16.522551 16.542596 16.540647 34.754808 57.394833 57.407373 57.408428 57.409288 57.380027 57.378283 57.382348 80.072987 105.848905 105.841918 561.697700 9.360982489108D+02 PT1589.900S Mon May 1 21:35:07 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 Cl O O N C C C C C C C H H H H H H H H H H H H H H -0.005182 -0.267327 -0.279853 -0.140541 -0.366699 -0.367963 0.295483 -0.664354 -0.662875 -0.181876 -0.640603 0.246710 0.210792 0.252049 0.216236 0.208567 0.248373 0.215830 0.209351 0.245802 0.217699 0.229023 0.245630 0.263974 0.271754 0.00000 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0.03806 -0.36981 0.20904 0.63159 -0.49977 -0.49491 -0.07672 0.40711 -0.20139 -0.54798 0.19442 -0.19255 -0.19309 0.30257 -0.01706 -0.12094 0.55881 0.27994 0.66055 -0.03130 -0.02708 -0.03686 -0.09306 0.04025 0.05345 0.16467 -0.35648 -0.34021 0.48991 -0.35172 -0.21847 0.50804 -0.76410 -0.61572 -0.25076 -0.68415 -0.51719 0.06711 -0.59929 0.19205 0.80579 0.07865 -0.27807 -0.36923 2.38874 -0.19401 -0.39816 -0.86334 -0.62319 -0.08817 -0.04305 -0.11062 -0.23542 0.02547 0.00483 -0.05561 -0.04507 0.10515 0.08562 -0.17610 -0.08790 -0.04441 0.02747 -0.05608 -0.12292 0.01744 0.00734 -0.11704 0.00341 0.00000 -0.01924 0.00113 0.00104 0.00713 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22404 0.97390 1.01251 1.08174 0.92822 1.80249 1.79149 1.79340 0.22781 0.22869 0.22852 0.91465 0.77478 0.79938 0.98382 0.76075 0.79248 1.13237 0.85934 0.94611 0.90043 0.96999 1.19444 1.26026 0.18038 0.40212 0.45847 1.13251 0.85921 0.97045 0.85820 1.27316 1.03685 1.07562 0.44849 0.26763 0.38272 1.15915 0.83115 0.81830 0.68628 0.95787 0.98819 1.14209 0.09051 0.11743 0.35308 1.17434 0.81429 0.73654 0.62261 0.95793 0.77448 0.89523 0.16014 0.05689 0.14918 1.17433 0.81429 0.73460 0.62511 0.77255 0.95165 0.90602 0.05913 0.17666 0.14421 1.17450 0.81438 0.79721 0.13637 0.81521 0.85833 0.80107 0.06466 0.06875 0.15235 1.17425 0.81438 0.72670 0.67838 0.92751 0.88791 0.89270 0.22222 0.16605 0.17141 1.17426 0.81439 0.72753 0.67221 0.89982 0.91706 0.88885 0.18136 0.21072 0.16478 1.17440 0.81423 0.74939 0.57579 0.74698 0.85937 0.98478 -0.01194 0.07946 0.20439 1.17443 0.81411 0.73253 0.78271 0.93251 0.81455 0.84843 0.16734 0.13675 0.17820 0.51275 0.24568 0.51600 0.27914 0.50980 0.23439 0.51552 0.27259 0.51025 0.28135 0.50713 0.23530 0.50919 0.27836 0.51077 0.28098 0.50907 0.25008 0.50889 0.27407 0.50938 0.26666 0.50687 0.23666 0.50834 0.23439 0.50787 0.21931 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 Cl O O N C C C C C C C H H H H H H H H H H H H H H -0.062503 -0.303914 -0.304832 -0.144037 -0.341631 -0.358542 0.317164 -0.661510 -0.650973 -0.176846 -0.581576 0.241574 0.204860 0.255806 0.211889 0.208402 0.257573 0.212451 0.208243 0.240853 0.217043 0.223956 0.256473 0.257265 0.272811 0.00000 3.74768526e-01 -3.13542765e-01 -8.90786846e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9526 -0.7969 -2.2642 2.5824 -66.4907 -77.7696 -74.3288 -10.1968 4.8572 -1.6324 6.3723 -4.9066 -1.4658 -10.1968 4.8572 -1.6324 74.7532 13.3468 -17.2303 16.1261 37.2435 -19.7715 18.3943 6.6319 -13.9292 -0.9674 -2661.6813 -819.2000 -246.7944 -180.5447 178.9490 -109.0082 9.0810 106.2846 22.5846 -576.1338 -488.5164 -173.3496 13.6513 29.4764 -32.3017 0 -939.7202067 3.909E-9 2.224E-5 4.7376762,-3.647912,-1.0897642,-7.5810446,3.6111844,-1.2136791 C01[X(C7H14Cl1N1O2)] 0.3747685 -0.3135428 -0.8907868 @ 0.000005133 0.000029396 -0.000006684 -0.000002486 0.000003669 -0.000007387 0.000000597 0.000093042 0.000026705 -0.000033285 -0.000002927 0.000027750 -0.000001072 0.000006778 -0.000030994 0.000019233 0.000014151 0.000016741 0.000026789 -0.000111204 -0.000055781 -0.000008263 -0.000010711 0.000030133 0.000002097 0.000000418 -0.000037029 -0.000010334 0.000004002 -0.000004919 0.000008185 -0.000023055 0.000025820 -0.000003544 -0.000014059 0.000012494 -0.000005924 -0.000007850 0.000020260 0.000000373 0.000006718 -0.000013124 -0.000005366 0.000001144 -0.000010505 -0.000002119 0.000009098 0.000010237 0.000003206 0.000009885 0.000011289 -0.000004827 0.000001928 0.000016986 0.000001834 -0.000011273 0.000003350 0.000001056 -0.000011984 -0.000006980 0.000000684 -0.000007344 -0.000004083 0.000000132 -0.000001457 -0.000014489 0.000002434 0.000008633 -0.000006557 0.000005177 0.000011548 -0.000005320 0.000000290 0.000001455 0.000002086 165.53339999999997 AuxInfo=1/0/N:8,9,5,6,11,10,7,1,4,3,2/E:(1,2)(3,4)/CRV:7.3,10.1/rA:25ClOO1NCCC3CCCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s2;s1s10;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000030176 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H14ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 165.53339999999997 0 1 AuxInfo=1/0/N:8,9,5,6,11,10,7,1,4,3,2/E:(1,2)(3,4)/CRV:7.3,10.1/rA:25ClOO1NCCC3CCCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s2;s1s10;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1424.inp" -scrdir="/scratch/" chk=000030176-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 000030176 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 35 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000181 0.000060 0.105533 0.029066 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.702362e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 736.7505098750 146 332 146 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 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 0 165.53339999999997 AuxInfo=1/0/N:8,9,5,6,11,10,7,1,4,3,2/E:(1,2)(3,4)/CRV:7.3,10.1/rA:25ClOO1NCCC3CCCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s2;s1s10;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.208925 0.000000 4.969660 2.355273 0.000000 5.074907 2.301331 2.355135 0.000000 4.946794 2.684541 3.700033 1.483354 0.000000 6.403706 3.686277 2.840135 1.481510 2.554011 0.000000 4.355550 1.420135 1.262469 1.374736 2.509506 2.451484 0.000000 4.441122 3.233982 4.432706 2.522543 1.543719 3.444663 3.299085 0.000000 7.555980 4.544283 3.626939 2.519583 3.355558 1.543011 3.373833 4.582549 0.000000 2.820467 1.473190 2.730122 3.638875 4.154260 4.882379 2.434692 4.538657 5.704415 0.000000 1.888283 2.410342 4.206684 4.690937 4.789592 6.069501 3.708022 4.887715 6.932115 1.516410 0.000000 4.633446 2.386186 3.934718 2.115659 1.102504 3.386196 2.696042 2.179564 3.938563 3.784278 4.229906 0.000000 6.027764 3.707699 4.428597 2.094819 1.106090 2.594066 3.348275 2.190171 3.026399 5.179683 5.842485 1.782439 0.000000 6.477919 3.896733 2.419095 2.099194 3.412569 1.102942 2.516351 4.095345 2.179488 4.845885 6.155199 4.198593 3.639324 0.000000 6.726066 4.342095 3.769925 2.103861 2.654581 1.106822 3.262909 3.176923 2.191278 5.615389 6.666624 3.680333 2.478285 1.787515 0.000000 5.110147 3.943567 4.633599 2.784690 2.199368 3.261067 3.678792 1.105306 4.533985 5.202001 5.692885 3.104964 2.563843 3.803675 2.701704 0.000000 3.378747 2.749328 4.196690 2.816013 2.185856 3.942303 3.121230 1.103253 5.191768 3.831581 4.027217 2.510404 3.103063 4.377495 3.859193 1.795091 0.000000 4.848527 4.023165 5.467695 3.469957 2.187882 4.356644 4.282398 1.105820 5.324890 5.296353 5.403437 2.530118 2.516692 5.110121 3.989388 1.789923 1.790471 0.000000 7.738298 4.760630 4.353376 2.793978 3.138406 2.202923 3.831292 4.464131 1.105453 6.037973 7.112667 3.605489 2.521421 3.107852 2.570270 4.541294 5.212073 5.008623 0.000000 7.540864 4.390094 3.262703 2.806833 3.825485 2.186991 3.239812 5.164594 1.103576 5.359847 6.668591 4.175571 3.693961 2.509193 3.105385 5.262058 5.613311 5.951547 1.791894 0.000000 8.504488 5.560578 4.381501 3.467243 4.294455 2.187048 4.307576 5.374667 1.105612 6.677076 7.949805 4.975284 3.856240 2.533045 2.517756 5.139765 6.033982 6.104017 1.788758 1.790125 0.000000 3.802689 2.116991 2.863722 4.058147 4.691217 5.194996 2.815704 5.347366 5.752096 1.109237 2.156363 4.221080 5.611518 5.143259 6.068477 6.029121 4.769827 6.092682 6.089971 5.209300 6.723443 0.000000 2.973627 2.122479 2.519201 3.893609 4.631204 4.943302 2.607983 4.846603 5.914496 1.103667 2.189963 4.494017 5.666318 4.674449 5.647899 5.312657 4.074158 5.717836 6.416387 5.593988 6.781998 1.790989 0.000000 2.427469 3.381060 4.851283 5.669633 5.867828 6.994457 4.571264 5.968403 7.821088 2.168214 1.100628 5.298092 6.916178 6.981245 7.644689 6.739185 5.073275 6.484509 8.055780 7.461978 8.821165 2.472659 2.576568 0.000000 2.427990 2.602760 4.710917 4.783453 4.615579 6.233057 4.006092 4.819698 6.955374 2.183108 1.099642 3.849473 5.587758 6.499260 6.805700 5.764247 4.089062 5.157523 6.967267 6.711024 8.024763 2.582753 3.108291 1.811879 0.000000 C7H14ClNO2 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 0 165.53339999999997 AuxInfo=1/0/N:8,9,5,6,11,10,7,1,4,3,2/E:(1,2)(3,4)/CRV:7.3,10.1/rA:25ClOO1NCCC3CCCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s2;s1s10;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5922978 0.4650023 0.3908074 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= 4851 NPrTT= 23708 LenC2= 4523 LenP2D= 15070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.88D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -939.456138895398 -939.388383868663 0.067755026736 -939.606713380614 -0.218329511951 -939.574793435629 0.031919944985 -939.689046374173 -0.114252938544 -939.719796683746 -0.030750309573 -939.720175680194 -0.000378996448 -939.720293808023 -0.000118127829 -939.720295362271 -0.000001554248 -939.720238507109 0.000056855161 -939.720238632628 -0.000000125518 -939.720238675710 -0.000000043082 -939.720238748501 -0.000000072791 -939.720238752999 -0.000000004499 -939.720238753626 -0.000000000627 -939.720238753670 -0.000000000044 -939.720238753672 -0.000000000002 -939.720238754 17 9.360980529982e+02 -3.687028826599e+03 1.074460024972e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178135. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.03D-15 1.28D-09 XBig12= 1.21D+02 5.59D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.03D-15 1.28D-09 XBig12= 6.17D+01 2.36D+00. 75 vectors produced by pass 2 Test12= 6.03D-15 1.28D-09 XBig12= 1.60D-01 4.07D-02. 75 vectors produced by pass 3 Test12= 6.03D-15 1.28D-09 XBig12= 5.26D-05 7.77D-04. 37 vectors produced by pass 4 Test12= 6.03D-15 1.28D-09 XBig12= 4.14D-09 6.23D-06. 4 vectors produced by pass 5 Test12= 6.03D-15 1.28D-09 XBig12= 2.99D-13 4.63D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 341 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.887 0.971 102.802 -1.053 -1.902 77.941 154.957 2.443 178.744 -2.076 3.979 132.183 (Enter /mnt/data/applications/G09/g09/l716.exe) PT846S Mon May 1 21:39:18 2017 -100.68713 -18.79695 -18.73641 -14.03104 -10.03423 -9.96684 -9.96428 -9.93569 -9.93463 -9.88977 -9.88460 -9.16575 -6.99163 -6.97786 -6.97762 -1.00113 -0.91933 -0.86051 -0.77373 -0.70213 -0.69044 -0.66692 -0.59540 -0.57895 -0.55675 -0.50501 -0.47286 -0.44431 -0.43613 -0.41145 -0.40044 -0.39413 -0.38528 -0.38101 -0.36972 -0.35389 -0.34864 -0.33238 -0.32992 -0.32586 -0.31040 -0.30721 -0.29995 -0.25457 -0.25324 -0.24450 -0.22065 -0.20257 -0.03068 -0.00034 0.05003 0.08748 0.08773 0.09364 0.09678 0.10214 0.11558 0.11839 0.13924 0.14741 0.15044 0.15887 0.16711 0.17172 0.17406 0.18095 0.18428 0.19425 0.19760 0.20205 0.21142 0.23636 0.24293 0.24825 0.26000 0.27438 0.28071 0.28296 0.29250 0.30083 0.31697 0.32306 0.34392 0.34722 0.36172 0.39377 0.39863 0.41837 0.42431 0.44186 0.45374 0.48045 0.50255 0.51035 0.59489 0.61992 0.64967 0.68414 0.69739 0.71670 0.73327 0.77777 0.78408 0.81675 0.84166 0.85721 0.85999 0.88617 0.90114 0.90952 0.93961 0.95977 0.97637 1.00484 1.06132 1.07315 1.07798 1.09116 1.09243 1.09845 1.10564 1.12560 1.15584 1.16808 1.17613 1.23435 1.34219 1.42780 1.47267 1.67468 1.74383 5.90623 5.91865 5.92364 8.65095 22.36931 22.45944 22.51192 22.52957 22.58140 22.61952 22.64603 31.50744 41.51822 41.56384 217.52263 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 Cl O O N C C C C C C C H H H H H H H H H H H H H H -0.062583 -0.303883 -0.304867 -0.144090 -0.341715 -0.358503 0.317264 -0.661399 -0.650914 -0.176898 -0.581395 0.241586 0.204850 0.255769 0.211869 0.208368 0.257576 0.212440 0.208212 0.240833 0.217031 0.223942 0.256499 0.257234 0.272773 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O N C C C C C C C -0.062583 -0.303883 -0.304867 -0.144090 0.104721 0.109135 0.317264 0.016984 0.015163 0.303544 -0.051388 0.00000 4.13687713e-01 3.19262444e-01 8.71416862e-01 1.14886515e+02 9.71199002e-01 1.02801814e+02 -1.05292189e+00 -1.90161013e+00 7.79405373e+01 -11.2832 -7.2655 0.0029 0.0032 0.0032 11.4584 21.6568 41.6051 57.6643 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 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 18.4175 41.3617 57.4506 75.5973 86.1297 123.9833 144.8400 174.7836 207.1605 222.0457 259.2960 303.1638 320.7286 366.7117 412.6130 455.6765 531.9054 590.9649 606.0163 693.6326 751.8910 779.5020 789.2288 831.1507 920.2440 942.4957 956.3686 1002.2547 1042.2055 1077.9950 1081.9259 1093.1468 1098.3204 1145.1262 1175.1312 1215.7724 1219.1918 1251.9714 1296.3332 1304.3553 1342.9574 1352.0620 1364.1823 1386.3846 1388.0650 1407.8829 1436.0433 1460.0721 1462.6532 1466.8988 1469.3337 1479.0127 1480.9224 1488.0940 1650.6254 2984.0221 2984.6457 2984.9932 2999.0056 3010.5708 3061.7390 3068.2473 3069.3709 3075.8916 3084.1640 3085.0099 3099.3221 3103.5626 3145.8257 5.0031 4.8461 3.0750 2.6581 5.7241 4.0466 2.2392 7.1676 1.0546 1.2543 2.1505 2.9450 2.9540 2.3638 3.3542 3.7182 3.1006 3.8007 4.6948 10.7438 3.1770 1.1721 1.3489 2.2028 2.1296 2.1196 2.1752 1.9530 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