Gaussian 09 GINC-KIMIK2063 CBGUSER 000040482 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 427.75239999999985 0 1 AuxInfo=1/0/N:12,20,9,16,17,18,10,11,14,13,19,15,5,6,7,1,3,2,8,4/E:(5,6)(9,10)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s9;s2s10;s3s10;s4s11;s5s12;s6s14;s7s13;s8s15s16;s17s18;s12;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21927.inp" -scrdir="/scratch/" chk=000040482.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 000040482 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 7 8 9 9 9 10 10 11 12 12 13 14 15 16 17 18 20 11 13 14 15 16 17 18 19 10 11 12 13 14 15 16 21 18 17 19 19 20 20 22 1.742 1.7411 1.7412 1.7425 1.7309 1.7306 1.7307 1.7408 1.4521 1.3949 1.3947 1.3974 1.3973 1.3949 1.395 1.0889 1.3949 1.3949 1.3949 1.395 1.3948 1.3948 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 9 9 13 1 1 9 9 9 16 2 2 10 3 3 10 4 4 11 5 5 12 6 6 14 7 7 13 8 8 15 17 17 18 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 12 12 13 14 14 9 15 15 16 21 21 10 18 18 10 17 17 11 19 19 12 19 19 14 20 20 13 20 20 15 16 16 18 22 22 122.2894 117.7175 119.9931 120.1603 120.1799 119.6599 119.2223 120.7688 120.009 120.0103 120.1012 119.8885 119.9924 119.848 120.1596 119.958 119.8738 120.1682 119.9417 120.0605 119.9978 117.2862 122.7158 119.9979 122.6083 117.3861 120.0056 122.6332 117.3547 120.0121 120.5372 119.4707 119.992 119.9946 119.9992 120.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 10 10 12 12 10 10 11 11 9 9 14 14 9 9 13 13 1 1 9 9 9 9 21 21 2 2 10 10 3 3 10 10 4 4 11 11 5 5 12 12 6 6 14 14 7 7 13 13 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 13 14 13 14 1 15 1 15 16 21 16 21 2 18 2 18 3 17 3 17 4 19 4 19 5 19 5 19 7 20 7 20 6 20 6 20 8 16 8 16 8 15 8 15 18 22 18 22 17 22 17 22 90.0158 -89.9718 -90.0119 90.0004 -0.002 179.9669 -179.9736 -0.0047 -179.9682 0.0137 0.0048 179.9867 0.0273 -179.9947 -179.985 -0.0069 -0.0008 179.9899 -179.9886 0.0022 0.0272 179.9731 -179.9412 0.0047 179.952 -0.0048 -0.0299 -179.9867 -0.0225 179.9934 179.9994 0.0153 0.0549 179.9849 -179.9359 -0.0059 -0.1428 179.9411 179.9114 -0.0047 0.1334 -179.9496 -179.9122 0.0048 179.9478 -0.0478 0.0142 -179.9814 179.9962 -0.0082 -0.019 179.9767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 57034 LenC2= 9427 LenP2D= 27656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.00D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01399 0.01897 0.01919 0.02128 0.02139 0.02144 0.02150 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.16000 0.16000 0.16220 0.23494 0.24404 0.24997 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25003 0.25139 0.25382 0.27478 0.31267 0.31309 0.31359 0.31534 0.31956 0.32440 0.32444 0.34947 0.35013 0.38014 0.42482 0.42588 0.42612 0.42742 0.45888 0.46142 0.46401 0.46464 0.46476 0.46489 0.46630 0.50444 RFO step: Lambda=-3.98563040D-06. 1 2 0.00104206 0.00000078 0.00000063 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.40898 3.40910 3.40911 3.39869 3.40949 3.40787 3.40788 3.39636 2.83286 2.67449 2.66850 2.68197 2.68196 2.67330 2.65618 2.06570 2.66935 2.66935 2.67863 2.67129 2.65864 2.65864 2.06502 2.12312 2.08487 2.07520 2.10869 2.10870 2.06570 2.07699 2.09777 2.10842 2.10377 2.09189 2.08752 2.07814 2.09874 2.10629 2.07815 2.09872 2.10629 2.09819 2.09255 2.09244 2.06654 2.10921 2.10743 2.11800 2.06399 2.10120 2.11799 2.06399 2.10121 2.10054 2.10353 2.07911 2.08568 2.09876 2.09875 1.57829 -1.57845 -1.56325 1.56320 0.00007 3.14159 -3.14158 -0.00006 3.14159 -0.00003 0.00005 -3.14157 -0.01842 3.12941 3.13795 0.00259 0.01850 -3.12939 -3.13787 -0.00258 -0.00001 3.14152 -3.14154 0.00000 3.14158 0.00002 0.00001 -3.14155 0.00551 -3.13668 3.14079 -0.00140 -0.00558 3.13659 -3.14081 0.00136 0.00002 -3.14158 -3.14152 0.00007 -0.00004 3.14155 3.14151 -0.00008 -3.14113 0.00075 -0.00010 -3.14141 3.14113 -0.00075 0.00012 3.14142 0.00001 -0.00013 -0.00013 -0.00036 0.00027 0.00012 0.00012 -0.00053 -0.00060 -0.00004 0.00010 0.00004 0.00004 -0.00033 -0.00010 -0.00008 -0.00041 -0.00041 -0.00001 -0.00021 0.00006 0.00005 -0.00011 0.00013 -0.00004 -0.00009 0.00009 0.00008 -0.00017 0.00000 -0.00015 0.00015 -0.00018 0.00009 0.00009 -0.00007 0.00000 0.00007 -0.00007 0.00001 0.00007 -0.00005 0.00005 0.00000 -0.00029 0.00004 0.00025 0.00006 -0.00022 0.00016 0.00006 -0.00022 0.00016 0.00004 0.00009 -0.00013 -0.00028 0.00014 0.00014 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00091 0.00080 0.00080 0.00052 0.00126 0.00113 0.00113 0.00027 -0.00040 -0.00027 0.00001 -0.00014 -0.00013 -0.00031 -0.00033 -0.00012 -0.00048 -0.00048 -0.00022 -0.00040 -0.00011 -0.00011 -0.00018 -0.00025 0.00034 -0.00008 0.00029 0.00029 -0.00058 -0.00040 0.00003 0.00037 -0.00051 0.00026 0.00025 -0.00032 0.00010 0.00022 -0.00032 0.00010 0.00022 0.00019 -0.00002 -0.00018 -0.00028 -0.00041 0.00069 -0.00022 -0.00030 0.00052 -0.00022 -0.00030 0.00052 0.00009 0.00020 -0.00029 -0.00090 0.00045 0.00045 0.00004 -0.00006 0.00005 -0.00004 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00003 0.00001 0.00008 -0.00009 0.00016 -0.00001 -0.00003 0.00010 -0.00012 0.00001 -0.00002 -0.00006 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00003 -0.00007 -0.00017 0.00010 -0.00001 0.00005 0.00012 -0.00008 0.00000 0.00000 0.00003 0.00003 0.00006 -0.00001 -0.00004 -0.00003 -0.00006 0.00006 0.00005 -0.00001 -0.00002 -0.00009 -0.00008 0.00002 0.00003 -0.00036 -0.00078 -0.00078 -0.00145 0.00035 -0.00009 -0.00009 -0.00187 -0.00133 0.00017 0.00031 0.00025 0.00025 -0.00056 0.00003 -0.00014 -0.00061 -0.00061 0.00015 -0.00019 0.00026 0.00025 -0.00021 0.00070 -0.00041 -0.00029 0.00025 0.00022 -0.00046 0.00029 -0.00074 0.00045 -0.00043 0.00019 0.00024 -0.00011 -0.00005 0.00016 -0.00013 -0.00003 0.00016 -0.00033 0.00028 0.00005 -0.00109 0.00039 0.00071 0.00034 -0.00078 0.00044 0.00034 -0.00078 0.00044 0.00013 0.00036 -0.00048 -0.00074 0.00037 0.00037 -0.00038 0.00036 -0.00046 0.00028 -0.00014 0.00003 -0.00006 0.00010 -0.00001 0.00004 -0.00009 -0.00004 0.00083 0.00148 0.00010 0.00075 -0.00093 -0.00148 -0.00021 -0.00075 0.00004 0.00017 -0.00012 0.00001 0.00004 -0.00004 -0.00001 -0.00009 -0.00013 0.00040 -0.00079 -0.00026 0.00017 -0.00029 0.00072 0.00026 0.00004 0.00000 -0.00009 -0.00013 0.00003 0.00007 0.00011 0.00015 -0.00020 -0.00014 0.00025 0.00031 0.00027 0.00020 -0.00025 -0.00031 0.00055 0.00003 0.00002 -0.00093 0.00161 0.00104 0.00104 -0.00161 -0.00173 -0.00010 0.00032 0.00011 0.00011 -0.00087 -0.00030 -0.00027 -0.00109 -0.00109 -0.00007 -0.00059 0.00014 0.00014 -0.00039 0.00045 -0.00008 -0.00037 0.00054 0.00051 -0.00103 -0.00011 -0.00071 0.00082 -0.00094 0.00045 0.00049 -0.00044 0.00005 0.00038 -0.00045 0.00007 0.00038 -0.00013 0.00026 -0.00013 -0.00137 -0.00003 0.00140 0.00012 -0.00107 0.00096 0.00012 -0.00107 0.00095 0.00022 0.00056 -0.00077 -0.00164 0.00082 0.00082 -0.00034 0.00030 -0.00041 0.00024 -0.00011 0.00001 -0.00005 0.00007 0.00000 0.00004 -0.00006 -0.00002 0.00090 0.00139 0.00026 0.00075 -0.00096 -0.00138 -0.00032 -0.00074 0.00002 0.00012 -0.00011 -0.00001 0.00003 -0.00002 0.00000 -0.00006 -0.00020 0.00022 -0.00070 -0.00027 0.00022 -0.00017 0.00065 0.00025 0.00004 0.00003 -0.00006 -0.00007 0.00002 0.00003 0.00008 0.00009 -0.00014 -0.00009 0.00024 0.00029 0.00018 0.00013 -0.00023 -0.00028 3.40953 3.40913 3.40913 3.39776 3.41109 3.40892 3.40892 3.39475 2.83113 2.67439 2.66882 2.68208 2.68207 2.67243 2.65588 2.06543 2.66826 2.66826 2.67857 2.67071 2.65878 2.65878 2.06463 2.12357 2.08479 2.07483 2.10922 2.10921 2.06466 2.07689 2.09706 2.10924 2.10284 2.09234 2.08801 2.07771 2.09879 2.10667 2.07770 2.09879 2.10667 2.09806 2.09282 2.09231 2.06517 2.10919 2.10883 2.11811 2.06292 2.10216 2.11811 2.06292 2.10216 2.10076 2.10409 2.07834 2.08404 2.09957 2.09957 1.57795 -1.57814 -1.56365 1.56344 -0.00005 -3.14158 3.14155 0.00002 3.14159 0.00001 -0.00001 3.14159 -0.01752 3.13080 3.13821 0.00334 0.01753 -3.13077 -3.13820 -0.00332 0.00000 -3.14155 3.14154 -0.00001 -3.14158 0.00000 0.00001 3.14158 0.00531 -3.13646 3.14009 -0.00167 -0.00536 3.13642 -3.14016 0.00162 0.00005 -3.14155 -3.14158 0.00000 -0.00002 3.14158 3.14159 0.00000 -3.14127 0.00066 0.00014 -3.14111 3.14131 -0.00062 -0.00011 3.14114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000599 0.000138 0.004127 0.001042 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.975789e-06 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 1 2 3 4 5 6 7 8 9 9 9 10 10 11 12 12 13 14 15 16 17 18 20 11 13 14 15 16 17 18 19 10 11 12 13 14 15 16 21 18 17 19 19 20 20 22 1.804 1.804 1.804 1.7985 1.8042 1.8034 1.8034 1.7973 1.4991 1.4153 1.4121 1.4192 1.4192 1.4146 1.4056 1.0931 1.4126 1.4126 1.4175 1.4136 1.4069 1.4069 1.0928 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 10 10 11 9 9 13 1 1 9 9 9 16 2 2 10 3 3 10 4 4 11 5 5 12 6 6 14 7 7 13 8 8 15 17 17 18 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 12 12 13 14 14 9 15 15 16 21 21 10 18 18 10 17 17 11 19 19 12 19 19 14 20 20 13 20 20 15 16 16 18 22 22 121.6459 119.4541 118.9001 120.8188 120.8199 118.3559 119.0029 120.1935 120.8035 120.5373 119.8567 119.606 119.0687 120.2489 120.6814 119.0694 120.2479 120.6818 120.2176 119.8944 119.888 118.4043 120.8489 120.7468 121.3522 118.2579 120.3899 121.3517 118.258 120.3902 120.3521 120.5236 119.1243 119.5006 120.2498 120.2495 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001 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 11 11 12 12 10 10 12 12 10 10 11 11 9 9 14 14 9 9 13 13 1 1 9 9 9 9 21 21 2 2 10 10 3 3 10 10 4 4 11 11 5 5 12 12 6 6 14 14 7 7 13 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 13 14 13 14 1 15 1 15 16 21 16 21 2 18 2 18 3 17 3 17 4 19 4 19 5 19 5 19 7 20 7 20 6 20 6 20 8 16 8 16 8 15 8 15 18 22 18 22 17 22 17 90.4294 -90.4383 -89.5674 89.5649 0.0038 -180.0 180.0006 -0.0032 179.9996 -0.0018 0.0027 180.0013 -1.0555 179.3018 179.7913 0.1487 1.0599 -179.3008 -179.787 -0.1477 -0.0008 -180.004 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8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S 0.74383 1.22401 0.97492 1.00910 1.09457 0.92308 1.79873 1.80222 1.78714 0.22707 0.22720 0.22804 0.87903 0.91821 0.73093 0.81741 0.93899 0.60777 0.74383 1.22401 0.97491 1.00910 1.09467 0.92306 1.79868 1.78727 1.80217 0.22706 0.22802 0.22721 0.87849 0.73273 0.91747 0.81550 0.60916 0.93878 0.74383 1.22401 0.97491 1.00910 1.09467 0.92307 1.79866 1.78729 1.80217 0.22706 0.22802 0.22721 0.87822 0.73296 0.91747 0.81520 0.60952 0.93880 0.74384 1.22400 0.97492 1.00923 1.09661 0.91601 1.79805 1.80224 1.78768 0.22714 0.22739 0.22808 0.87036 0.91666 0.73713 0.80260 0.94704 0.61841 0.74383 1.22402 0.97471 1.00945 1.09403 0.91905 1.80064 1.80235 1.78538 0.22685 0.22741 0.22824 0.90389 0.91768 0.70839 0.86122 0.95104 0.57187 0.74383 1.22402 0.97471 1.00947 1.09367 0.92006 1.79711 1.78892 1.80235 0.22725 0.22782 0.22742 0.85806 0.75447 0.91762 0.79519 0.63659 0.95136 0.74383 1.22402 0.97471 1.00947 1.09367 0.92006 1.79709 1.78894 1.80235 0.22725 0.22782 0.22742 0.85779 0.75472 0.91761 0.79484 0.63696 0.95138 0.74384 1.22401 0.97487 1.00934 1.09614 0.91413 1.78140 1.80223 1.80439 0.22866 0.22741 0.22654 0.65639 0.91630 0.95211 0.49908 0.94740 0.91427 1.17423 0.81377 0.75016 0.36045 0.91263 0.81707 0.92051 -0.15364 0.23660 -0.31110 1.17423 0.81373 0.75111 0.32072 0.92249 0.90597 0.82077 -0.13966 -0.41394 0.21935 1.17431 0.81376 0.73442 0.71985 0.90665 0.86183 0.83815 0.03214 0.24089 0.04726 1.17433 0.81391 0.75213 0.52061 0.90924 0.78284 0.94577 0.06523 0.20335 0.18261 1.17431 0.81377 0.73472 0.71812 0.90440 0.84024 0.86243 0.02541 0.02543 0.24807 1.17431 0.81377 0.73471 0.71824 0.90436 0.84022 0.86244 0.02501 0.02567 0.24809 1.17429 0.81386 0.73524 0.64830 0.90322 0.86750 0.84070 -0.07950 0.23538 -0.10085 1.17431 0.81389 0.74180 0.64098 0.93101 0.85337 0.82625 0.02654 0.24139 -0.11259 1.17432 0.81388 0.74280 0.62798 0.90601 0.85157 0.85267 -0.07930 -0.00342 0.24315 1.17432 0.81388 0.74280 0.62794 0.90597 0.85157 0.85266 -0.07965 -0.00320 0.24316 1.17430 0.81387 0.73434 0.68523 0.80489 0.86834 0.93762 -0.05008 0.23472 -0.08463 1.17432 0.81398 0.75033 0.52561 0.95846 0.89155 0.78910 0.17082 -0.05605 0.20180 0.51117 0.20392 0.50837 0.20302 -1.6820 -0.0015 0.8529 1.8859 -165.9855 -171.8923 -167.9034 -0.0019 -0.7186 -0.0084 2.6083 -3.2986 0.6903 -0.0019 -0.7186 -0.0084 -100.9371 -0.0691 29.1525 -6.4728 -0.0130 4.4580 -18.4955 -0.0213 7.7629 0.0194 -8337.9361 -2475.1827 -1963.6408 -0.1941 -18.3160 -0.0872 0.0796 1.6057 -0.1810 -1865.6075 -1773.4248 -767.2851 -0.0607 0.9093 0.0221 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.75239999999985 AuxInfo=1/0/N:12,20,9,16,17,18,10,11,14,13,19,15,5,6,7,1,3,2,8,4/E:(5,6)(9,10)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s9;s2s10;s3s10;s4s11;s5s12;s6s14;s7s13;s8s15s16;s17s18;s12;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.096898 0.000000 4.096996 5.558784 0.000000 3.227064 5.875393 5.875513 0.000000 6.417955 5.831052 5.831087 5.586031 0.000000 5.932270 6.421294 3.259674 8.599806 8.481377 0.000000 5.932133 3.259686 6.421298 8.599683 8.481420 5.506155 0.000000 5.580343 6.580170 6.580130 3.222050 3.251576 9.625043 9.625084 0.000000 2.780832 3.077502 3.077542 4.115932 4.092266 5.344467 5.344453 4.643041 0.000000 3.091198 2.785074 2.785083 5.332672 5.269911 4.132413 4.132414 6.141885 1.499087 0.000000 1.803957 3.662864 3.663013 2.792280 4.614231 6.119911 6.119800 4.110790 1.415277 2.544909 0.000000 4.093112 3.649645 3.649692 4.620745 2.764704 6.069042 6.069058 4.107172 1.412111 2.514590 2.434908 0.000000 3.687099 1.804019 4.099327 6.096542 6.014257 4.617346 2.810378 6.976108 2.538011 1.419238 3.431129 3.391834 0.000000 3.687179 4.099315 1.804024 6.096606 6.014238 2.810381 4.617346 6.976080 2.538020 1.419233 3.431206 3.391826 2.437572 0.000000 2.796850 4.605083 4.605220 1.798508 4.115977 7.379865 7.379765 2.795367 2.460649 3.843078 1.414648 2.822242 4.703397 4.703458 0.000000 4.614332 4.585505 4.585573 4.100971 1.804222 7.327961 7.327959 2.794485 2.446781 3.811731 2.810413 1.405589 4.664100 4.664104 2.440881 0.000000 4.642558 4.618298 2.795924 7.364796 7.254892 1.803369 4.078690 8.369739 3.836360 2.460787 4.709842 4.658945 2.814290 1.412560 6.043776 5.993696 0.000000 4.642479 2.795931 4.618296 7.364731 7.254913 4.078684 1.803375 8.369759 3.836349 2.460785 4.709776 4.658953 1.412557 2.814283 6.043720 5.993693 2.430650 0.000000 4.116317 5.008941 5.008993 2.790170 2.805182 7.919863 7.919843 1.797275 2.845772 4.344674 2.451303 2.450616 5.216037 5.216048 1.417472 1.413588 6.596916 6.596904 0.000000 5.057365 4.108933 4.108927 7.926942 7.805377 2.762942 2.762950 8.989670 4.347506 2.848479 5.237942 5.182162 2.446501 2.446499 6.617042 6.562387 1.406889 1.406890 7.192668 0.000000 4.954656 3.820035 3.820025 5.713836 2.875238 5.864154 5.864232 4.959800 2.173909 2.717036 3.428455 1.093120 3.425654 3.425607 3.915328 2.165348 4.509122 4.509164 3.436336 4.967545 0.000000 6.002131 4.969045 4.969041 8.963001 8.829132 2.884111 2.884113 10.082283 5.440264 3.941241 6.307269 6.248219 3.437389 3.437390 7.695559 7.636818 2.173122 2.173119 8.285343 1.092762 5.968374 0.000000 0.2505189 0.1068097 0.1011330 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= 244 244 247 249 249 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 12246 NPrTT= 57034 LenC2= 9315 LenP2D= 27256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.67D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 241 244 244 244 244 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -4137.35479376281 -4137.35159223773 0.003201525082 -4137.47886398072 -0.127271742991 -4137.52055729808 -0.041693317361 -4137.61004253855 -0.089485240470 -4137.61478570452 -0.004743165966 -4137.61543241927 -0.000646714748 -4137.61550599119 -0.000073571924 -4137.61552037113 -0.000014379940 -4137.61598517279 -0.000464801657 -4137.61599059688 -0.000005424089 -4137.61599008567 0.000000511207 -4137.61599074955 -0.000000663885 -4137.61599075615 -0.000000006591 -4137.61599075663 -0.000000000489 -4137.61599075661 0.000000000020 -4137.61599075666 -0.000000000044 -4137.61599075662 0.000000000043 -4137.61599076 18 4.126610117508e+03 -1.524055279245e+04 4.259910182907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237282 IEndB= 237282 NGot= 402653184 MDV= 402504635 LenX= 402504635 LenY= 402432370 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.61765239e-01 -5.82227214e-04 3.35576238e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 -0.013937088 0.000042888 -0.025408072 0.015851981 -0.025448973 -0.000450774 0.015784913 0.025428869 -0.000363327 0.014886014 0.000030801 -0.022894025 0.018091463 -0.000056816 0.030557502 -0.017153552 0.031224825 0.000161499 -0.017121935 -0.031231191 0.000058070 0.028794739 0.000022953 0.000365412 0.009089901 -0.000007386 0.007166704 -0.007696048 -0.000090571 -0.003840194 0.003957922 0.000003613 0.009952664 0.000878405 0.000002109 0.004334636 -0.009570333 0.007057190 0.000715465 -0.009456016 -0.007025582 0.000669490 -0.004666889 0.000040008 0.002278658 -0.017922366 0.000048872 -0.010639973 0.001170419 -0.018461887 -0.000032990 0.001085729 0.018510967 0.000067362 -0.002689739 -0.000107764 0.005156178 -0.004961432 0.000025488 -0.000040718 -0.001407708 -0.000002824 0.002186632 -0.003008380 -0.000005586 -0.000000199 0.031231191 0.012218869 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -4137.63660925461 -4137.63665223524 -0.000042980630 -4137.63664547468 0.000006760556 -4137.63665529407 -0.000009819388 -4137.63665564786 -0.000000353784 -4137.63665570159 -0.000000053736 -4137.63665570296 -0.000000001369 -4137.63665570383 -0.000000000869 -4137.63665570380 0.000000000031 -4137.63665570374 0.000000000063 -4137.63665570 10 4.125099748897e+03 -1.511457889114e+04 4.197799999062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237282 IEndB= 237282 NGot= 402653184 MDV= 402504635 LenX= 402504635 LenY= 402432370 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.739367 -100.739367 -100.737931 -100.737930 -100.737312 -100.737028 -100.736586 -100.734267 -10.015422 -10.015126 -10.014948 -10.014936 -10.012976 -10.012975 -10.011555 -10.008867 -9.986834 -9.979060 -9.968031 -9.960620 -9.218190 -9.218179 -9.216806 -9.216787 -9.216092 -9.215832 -9.215423 -9.213157 -7.044488 -7.044487 -7.043133 -7.043132 -7.042640 -7.042409 -7.041713 -7.039477 -7.030178 -7.030176 -7.029298 -7.029297 -7.028665 -7.028663 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0.019804 0.019800 0.061872 0.446614 0.555733 -0.303027 -0.351491 -0.298203 -0.298215 -0.022919 -0.084009 -0.087075 -0.087070 -0.104729 -0.230466 0.282890 0.291120 0.00000 -7.30879929e-01 -5.04368052e-04 3.59860621e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8577 -0.0013 0.9147 2.0707 -166.3276 -173.2827 -169.0437 0.0008 -0.8738 -0.0071 3.2237 -3.7314 0.5076 0.0008 -0.8738 -0.0071 -108.6057 -0.0240 30.5136 -6.5815 0.0092 3.7536 -19.6438 -0.0155 8.3092 0.0220 -8736.7463 -2596.4299 -2037.7920 0.3558 -35.2830 0.3543 -0.3365 -13.0110 -0.6530 -1966.4392 -1862.1596 -804.5589 -0.1804 -3.5253 0.1190 0 -4137.6366557 9.721E-9 3.079E-4 2.3967623,-2.7741797,0.3774174,0.0005666,-0.6496166,-0.0052478 C01 [X(C12H2Cl8)] -0.7308799 -0.0005044 0.3598606 @ 0.000034403 -0.000002341 -0.000029008 -0.000047264 0.000121532 0.000010344 -0.000046004 -0.000124586 0.000010785 -0.000217182 -0.000001381 0.000291480 0.000035954 0.000000357 0.000286382 -0.000133716 0.000061291 -0.000006837 -0.000133222 -0.000059510 -0.000006837 -0.000532031 -0.000001470 -0.000035499 -0.000668969 -0.000004025 -0.000348189 0.000895864 -0.000000267 0.000101279 0.000390234 0.000004187 0.000234636 0.000030277 0.000000827 0.000505470 -0.000513242 -0.000096375 0.000012513 -0.000513648 0.000101529 0.000010001 -0.000145442 0.000004311 -0.000360881 -0.000150561 0.000004140 -0.000865254 0.000834303 -0.000181920 -0.000002840 0.000832717 0.000178283 -0.000001148 0.000587445 -0.000003722 0.000264152 -0.000689082 -0.000000494 -0.000000631 0.000038059 -0.000000516 -0.000068073 0.000111106 0.000000153 -0.000001845 427.75239999999985 AuxInfo=1/0/N:12,20,9,16,17,18,10,11,14,13,19,15,5,6,7,1,3,2,8,4/E:(5,6)(9,10)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s9;s2s10;s3s10;s4s11;s5s12;s6s14;s7s13;s8s15s16;s17s18;s12;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000040482 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H2Cl8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 427.75239999999985 0 1 AuxInfo=1/0/N:12,20,9,16,17,18,10,11,14,13,19,15,5,6,7,1,3,2,8,4/E:(5,6)(9,10)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s9;s2s10;s3s10;s4s11;s5s12;s6s14;s7s13;s8s15s16;s17s18;s12;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16683.inp" -scrdir="/scratch/" chk=000040482-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 000040482 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000885 0.000307 0.003500 0.001286 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.221700e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2654.0424608996 268 584 268 105 105 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.75239999999985 AuxInfo=1/0/N:12,20,9,16,17,18,10,11,14,13,19,15,5,6,7,1,3,2,8,4/E:(5,6)(9,10)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s9;s2s10;s3s10;s4s11;s5s12;s6s14;s7s13;s8s15s16;s17s18;s12;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.096898 0.000000 4.096996 5.558784 0.000000 3.227064 5.875393 5.875513 0.000000 6.417956 5.831052 5.831087 5.586031 0.000000 5.932270 6.421294 3.259674 8.599806 8.481378 0.000000 5.932132 3.259685 6.421297 8.599682 8.481420 5.506156 0.000000 5.580343 6.580171 6.580130 3.222050 3.251576 9.625043 9.625083 0.000000 2.780833 3.077502 3.077542 4.115932 4.092265 5.344467 5.344453 4.643041 0.000000 3.091198 2.785074 2.785083 5.332672 5.269911 4.132413 4.132414 6.141885 1.499087 0.000000 1.803957 3.662864 3.663014 2.792280 4.614230 6.119912 6.119799 4.110790 1.415277 2.544910 0.000000 4.093112 3.649646 3.649692 4.620745 2.764704 6.069043 6.069058 4.107172 1.412111 2.514591 2.434908 0.000000 3.687099 1.804018 4.099327 6.096542 6.014257 4.617347 2.810377 6.976108 2.538011 1.419238 3.431129 3.391835 0.000000 3.687179 4.099315 1.804024 6.096606 6.014238 2.810381 4.617345 6.976080 2.538020 1.419233 3.431207 3.391827 2.437572 0.000000 2.796850 4.605084 4.605220 1.798508 4.115976 7.379865 7.379764 2.795367 2.460649 3.843078 1.414648 2.822242 4.703397 4.703458 0.000000 4.614332 4.585506 4.585574 4.100971 1.804222 7.327962 7.327958 2.794486 2.446781 3.811731 2.810413 1.405588 4.664100 4.664104 2.440881 0.000000 4.642558 4.618298 2.795924 7.364796 7.254893 1.803369 4.078690 8.369740 3.836360 2.460787 4.709843 4.658946 2.814290 1.412560 6.043776 5.993696 0.000000 4.642479 2.795930 4.618296 7.364731 7.254913 4.078684 1.803375 8.369759 3.836349 2.460784 4.709776 4.658953 1.412557 2.814283 6.043720 5.993692 2.430650 0.000000 4.116317 5.008941 5.008993 2.790170 2.805182 7.919863 7.919842 1.797276 2.845771 4.344674 2.451302 2.450616 5.216037 5.216048 1.417471 1.413589 6.596916 6.596903 0.000000 5.057365 4.108933 4.108927 7.926942 7.805378 2.762942 2.762950 8.989671 4.347507 2.848480 5.237943 5.182163 2.446502 2.446499 6.617043 6.562387 1.406889 1.406891 7.192669 0.000000 4.954656 3.820036 3.820025 5.713836 2.875238 5.864155 5.864231 4.959800 2.173909 2.717035 3.428455 1.093120 3.425654 3.425607 3.915328 2.165348 4.509122 4.509164 3.436336 4.967546 0.000000 6.002131 4.969045 4.969041 8.963001 8.829133 2.884112 2.884113 10.082284 5.440265 3.941242 6.307270 6.248220 3.437389 3.437391 7.695559 7.636818 2.173122 2.173119 8.285343 1.092762 5.968374 0.000000 C12H2Cl8 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 0 427.75239999999985 AuxInfo=1/0/N:12,20,9,16,17,18,10,11,14,13,19,15,5,6,7,1,3,2,8,4/E:(5,6)(9,10)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s9;s2s10;s3s10;s4s11;s5s12;s6s14;s7s13;s8s15s16;s17s18;s12;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.2505189 0.1068097 0.1011330 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= 12246 NPrTT= 57034 LenC2= 9315 LenP2D= 27256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.67D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 241 244 244 244 244 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -4137.41369757418 -4137.40368270033 0.010014873849 -4137.48216404461 -0.078481344277 -4137.42353760144 0.058626443169 -4137.61143470159 -0.187897100155 -4137.63340404503 -0.021969343437 -4137.63579306161 -0.002389016583 -4137.63615120572 -0.000358144101 -4137.63620641492 -0.000055209208 -4137.63665554949 -0.000449134570 -4137.63665556409 -0.000000014597 -4137.63665573741 -0.000000173315 -4137.63665630264 -0.000000565238 -4137.63665636953 -0.000000066881 -4137.63665637035 -0.000000000822 -4137.63665637073 -0.000000000382 -4137.63665637070 0.000000000025 -4137.63665637072 -0.000000000013 -4137.63665637 18 4.125099748442e+03 -1.511457883094e+04 4.197799965227e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645207. IVT= 237706 IEndB= 237706 NGot= 939524096 MDV= 289611310 LenX= 289611310 LenY= 289539045 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659414735. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.48D-14 1.45D-09 XBig12= 5.12D+02 8.82D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.48D-14 1.45D-09 XBig12= 7.41D+01 1.56D+00. 66 vectors produced by pass 2 Test12= 2.48D-14 1.45D-09 XBig12= 7.04D-01 1.94D-01. 66 vectors produced by pass 3 Test12= 2.48D-14 1.45D-09 XBig12= 2.35D-03 6.74D-03. 66 vectors produced by pass 4 Test12= 2.48D-14 1.45D-09 XBig12= 2.20D-06 2.09D-04. 38 vectors produced by pass 5 Test12= 2.48D-14 1.45D-09 XBig12= 1.98D-09 3.44D-06. 3 vectors produced by pass 6 Test12= 2.48D-14 1.45D-09 XBig12= 6.00D-13 7.88D-08. 3 vectors produced by pass 7 Test12= 2.48D-14 1.45D-09 XBig12= 1.97D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 374 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.331 -0.002 186.121 8.266 -0.001 168.739 476.596 -0.003 358.018 17.806 -0.003 324.554 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2026.800S Sun May 7 04:25:29 2017 -100.73937 -100.73937 -100.73793 -100.73793 -100.73731 -100.73703 -100.73659 -100.73427 -10.01542 -10.01513 -10.01495 -10.01494 -10.01298 -10.01298 -10.01155 -10.00887 -9.98683 -9.97906 -9.96803 -9.96062 -9.21819 -9.21818 -9.21681 -9.21679 -9.21609 -9.21583 -9.21542 -9.21316 -7.04449 -7.04449 -7.04313 -7.04313 -7.04264 -7.04241 -7.04171 -7.03948 -7.03018 -7.03018 -7.02930 -7.02930 -7.02867 -7.02866 -7.02801 -7.02799 -7.02799 -7.02772 -7.02738 -7.02701 -7.02674 -7.02659 -7.02503 -7.02436 -0.88648 -0.87661 -0.84413 -0.83806 -0.82624 -0.81271 -0.80493 -0.79392 -0.78306 -0.77489 -0.73408 -0.69914 -0.68782 -0.68613 -0.62313 -0.58776 -0.57394 -0.56845 -0.50289 -0.50122 -0.49729 -0.48491 -0.45407 -0.43895 -0.43105 -0.42914 -0.42663 -0.41556 -0.41530 -0.40205 -0.38750 -0.38265 -0.37911 -0.36541 -0.35498 -0.33660 -0.33580 -0.31934 -0.31574 -0.31322 -0.30978 -0.30758 -0.30683 -0.29877 -0.29378 -0.29247 -0.29200 -0.28578 -0.27727 -0.26068 -0.25213 -0.24505 -0.24359 -0.09694 -0.09616 -0.09221 -0.08909 -0.08322 -0.08309 -0.05268 -0.04217 -0.03090 -0.00538 -0.00074 0.01167 0.04386 0.04784 0.10478 0.11883 0.13653 0.14941 0.16201 0.17604 0.18266 0.18827 0.20717 0.23183 0.23795 0.24181 0.24547 0.26574 0.28989 0.29328 0.30468 0.30747 0.31979 0.32033 0.32374 0.32483 0.32844 0.34479 0.34781 0.35217 0.35399 0.35609 0.35945 0.36687 0.36845 0.37593 0.39652 0.40022 0.41515 0.43873 0.44224 0.44436 0.46391 0.47963 0.48077 0.48544 0.48844 0.50186 0.50686 0.53436 0.53802 0.54069 0.56946 0.59324 0.60366 0.61622 0.62310 0.62956 0.63018 0.64427 0.64881 0.65545 0.65672 0.66321 0.67172 0.68348 0.69572 0.70250 0.70615 0.72271 0.72796 0.74375 0.74839 0.76505 0.76802 0.78274 0.80603 0.81625 0.86210 0.86794 0.87702 0.90403 0.90796 0.90937 0.92736 0.93345 0.95598 0.98393 1.01020 1.01054 1.02367 1.12023 1.12549 1.15440 1.17389 1.17606 1.20763 1.21721 1.23673 1.33289 1.36295 5.81000 5.81845 5.83463 5.83595 5.83664 5.83822 5.84527 5.85166 5.85561 5.85903 5.86739 5.86769 5.87249 5.87596 5.87822 5.87833 5.88503 5.89316 5.89400 5.89938 5.91640 5.94764 5.95062 5.98066 8.64516 8.68888 8.78537 8.80742 8.87686 8.90265 8.91009 8.93768 22.16542 22.36625 22.48573 22.49918 22.53322 22.57397 22.61497 22.62350 22.63368 22.63589 22.74821 22.75339 217.53004 217.58532 217.69028 217.71383 217.79236 217.81484 217.83195 217.85347 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 Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H 0.038803 0.041560 0.041554 0.051397 0.016063 0.019804 0.019800 0.061870 0.446606 0.555714 -0.303029 -0.351476 -0.298196 -0.298209 -0.022935 -0.084010 -0.087074 -0.087070 -0.104714 -0.230467 0.282887 0.291120 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 16 17 18 19 20 Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C 0.038803 0.041560 0.041554 0.051397 0.016063 0.019804 0.019800 0.061870 0.446606 0.555714 -0.303029 -0.068588 -0.298196 -0.298209 -0.022935 -0.084010 -0.087074 -0.087070 -0.104714 0.060654 0.00000 7.29068107e-01 5.66157018e-05 -3.63543491e-01 2.77330863e+02 -1.66641205e-03 1.86121043e+02 8.26574878e+00 -9.23082787e-04 1.68738783e+02 -0.0005 0.0016 0.0024 4.0988 4.3047 6.9141 14.6323 33.4010 36.9870 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5872 33.4009 36.9862 66.2234 72.0832 78.2357 88.4571 130.5847 154.8848 181.9656 184.2563 195.4948 199.4477 206.6139 209.7726 248.9793 258.8740 297.3220 303.7781 318.1265 328.5750 331.9738 338.7136 359.5975 473.3928 477.3145 505.4042 519.7259 543.5215 588.5128 594.7330 595.0144 601.2913 669.7667 714.3247 744.9078 749.9604 790.8813 812.6737 867.4904 874.4116 882.1479 1012.8721 1058.3367 1143.9309 1157.7430 1168.5258 1236.9135 1311.8984 1338.6720 1340.2524 1363.2794 1376.5712 1424.1846 1532.3267 1545.3327 1559.1471 1580.5139 3173.5990 3182.1933 27.4823 25.6640 21.1162 34.1654 31.3423 31.0425 24.0257 28.2891 10.4996 11.8017 32.3242 29.4280 31.5014 26.3053 33.8458 20.4151 6.2244 6.9672 26.6837 28.3541 30.6276 12.4458 29.9360 11.9877 15.1442 6.0371 6.4179 10.9574 6.0424 11.4434 12.0670 12.5846 5.2054 12.7435 10.4044 5.7137 8.0317 11.3821 12.1504 1.4313 11.3374 1.4862 10.9253 9.7956 8.7463 1.5367 1.8505 6.1374 10.7037 11.9604 9.8445 4.0502 3.3187 7.6183 10.3208 8.1075 10.7292 8.7715 1.0933 1.0934 0.0034 0.0169 0.0170 0.0883 0.0960 0.1119 0.1108 0.2842 0.1484 0.2302 0.6466 0.6626 0.7383 0.6616 0.8775 0.7456 0.2458 0.3629 1.4508 1.6907 1.9482 0.8081 2.0235 0.9133 1.9996 0.8104 0.9659 1.7438 1.0517 2.3352 2.5147 2.6251 1.1088 3.3681 3.1279 1.8680 2.6615 4.1946 4.7279 0.6346 5.1073 0.6814 6.6038 6.4644 6.7433 1.2135 1.4887 5.5324 10.8539 12.6283 10.4188 4.4351 3.7052 9.1041 14.2780 11.4072 15.3671 12.9098 6.4879 6.5234 0.0086 0.0001 0.0269 0.0008 0.0001 0.0173 0.0719 0.0877 0.1217 0.0400 0.0433 0.0998 0.0239 0.4540 0.0019 0.2370 1.6955 1.1290 0.0100 0.0815 0.0055 0.0386 0.0303 0.7261 32.8051 10.3203 2.3701 6.2701 0.8970 33.1712 0.7369 33.2515 2.2759 31.5113 17.1730 12.0356 3.4355 32.1445 1.3015 18.7825 32.5834 5.8809 49.5140 41.7332 11.3167 42.4462 36.2601 5.1481 87.3805 0.5083 9.4085 124.9106 151.4889 29.8043 20.1868 11.3066 6.6033 0.5935 0.3734 2.8813 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 0.00 -0.31 0.00 0.00 0.02 0.26 0.00 0.02 -0.26 0.00 -0.35 0.00 0.00 0.42 0.00 0.00 0.02 -0.30 0.00 0.02 0.30 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.13 0.00 0.00 0.19 0.00 0.00 0.02 0.13 0.00 0.02 -0.13 0.00 -0.14 0.00 0.00 0.19 0.00 0.00 0.02 -0.13 0.00 0.02 0.13 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.31 0.00 0.00 0.02 0.00 0.00 -0.24 0.00 0.23 -0.19 0.00 -0.23 -0.19 0.00 0.00 0.24 0.00 0.00 0.01 0.00 -0.24 0.09 0.00 0.24 0.09 0.00 0.00 0.46 0.00 0.00 -0.24 0.00 0.00 -0.18 0.00 0.00 -0.15 0.00 0.00 -0.21 0.00 0.10 -0.12 0.00 -0.10 -0.12 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 -0.10 0.01 0.00 0.10 0.01 0.00 0.00 0.13 0.00 0.00 0.07 0.00 0.00 -0.28 0.00 0.00 0.16 0.00 -0.17 0.00 0.18 0.01 0.00 0.27 0.01 0.00 0.27 -0.18 0.00 -0.04 0.22 0.00 -0.03 0.01 0.00 -0.31 0.01 0.00 -0.31 0.02 0.00 -0.15 0.01 0.00 0.18 0.01 0.00 0.19 -0.07 0.00 0.13 0.09 0.00 0.13 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