Gaussian 09 GINC-KIMIK2020 CBGUSER 000184002 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 319.3566999999999 0 1 AuxInfo=1/0/N:7,8,11,12,9,5,10,6,13,2,1,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:20BrBrClO1C3CC3C3CC3C3C3C3HHHHHHH/rB:;;;;s1s5;s5;s5;s2s6;;s7s10;s8s10;s3s4s10;s6;s7;s8;s9;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14470.inp" -scrdir="/scratch/" chk=000184002.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000184002 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 6 9 13 13 6 7 8 9 14 11 15 12 16 17 18 11 12 13 19 20 1.9883 1.9632 1.7909 1.193 1.5041 1.4044 1.4031 1.516 1.1199 1.3939 1.0907 1.3959 1.0916 1.1068 1.1076 1.4072 1.4029 1.4746 1.0941 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 1 1 1 5 5 9 5 5 11 5 5 12 2 2 2 6 6 17 11 11 12 7 7 10 8 8 10 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 8 8 5 9 14 9 14 14 11 15 15 12 16 16 6 17 18 17 18 18 12 13 13 10 19 19 10 20 20 4 10 10 119.1431 120.9927 119.8637 108.8596 107.9592 104.2962 113.3998 111.2766 110.5773 119.9674 120.4255 119.6062 120.3087 120.19 119.4989 109.5548 107.0807 106.9841 112.9358 112.2773 107.7075 119.9616 117.3675 122.667 120.0967 120.1996 119.7037 119.7965 119.2116 120.9899 118.6043 112.827 128.5581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 6 6 8 8 6 6 7 7 1 1 1 5 5 5 14 14 14 5 5 15 15 5 5 16 16 12 12 13 13 11 11 13 13 11 11 12 12 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 1 9 14 1 9 14 11 15 11 15 12 16 12 16 2 17 18 2 17 18 2 17 18 10 19 10 19 10 20 10 20 7 19 7 19 8 20 8 20 3 4 3 4 -121.4181 118.3934 -7.0214 58.8377 -61.3509 173.2343 -179.3245 0.325 0.4227 -179.9279 179.0221 -1.543 -0.7203 178.7146 176.3379 -64.4032 57.6198 -62.9635 56.2953 178.3183 62.8248 -177.9163 -55.8933 0.2567 -179.6992 -179.3956 0.6485 0.3331 179.8228 -179.1056 0.3841 -0.6441 179.312 -179.947 0.0091 0.348 -179.1325 179.6126 0.1322 -156.2305 22.5511 24.4869 -156.7316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 120 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 20 20 20 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= 4465 NPrTT= 21584 LenC2= 4175 LenP2D= 14236. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 154 RedAO= T EigKep= 6.95D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00476 0.00562 0.01517 0.01760 0.01981 0.02054 0.02080 0.02092 0.02096 0.02102 0.02119 0.04060 0.04958 0.05928 0.05979 0.07332 0.11648 0.12836 0.14767 0.15838 0.15955 0.15998 0.16016 0.16058 0.16206 0.18358 0.18865 0.21408 0.22025 0.22399 0.23035 0.24227 0.24844 0.24941 0.26194 0.30050 0.31132 0.31706 0.32360 0.32837 0.32963 0.34345 0.34542 0.34668 0.34868 0.36905 0.41422 0.42169 0.45221 0.45539 0.45553 0.47328 1.01694 RFO step: Lambda=-6.32931264D-08. 1 2 3 0.00126383 0.00000146 0.00000000 0.00000129 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.94622 3.84930 3.62186 2.32476 2.84884 2.68273 2.68255 2.87907 2.07940 2.65505 2.07094 2.65563 2.06913 2.07615 2.07518 2.69090 2.68250 2.80221 2.06834 2.06595 2.07687 2.12897 2.07734 1.89731 1.81906 1.78012 2.05751 1.94692 1.93660 2.10639 2.08823 2.08855 2.10690 2.09745 2.07874 1.89994 1.84480 1.83321 1.98582 1.95470 1.93515 2.08682 2.03797 2.15839 2.09388 2.10928 2.08002 2.09500 2.10322 2.08496 2.06355 1.99443 2.22521 -1.80245 2.41758 0.14694 1.33686 -0.72629 -2.99693 -3.13383 0.00188 0.00997 -3.13750 3.13596 -0.02063 -0.00791 3.11868 3.00585 -1.22520 0.98655 -1.17310 0.87904 3.09079 1.10229 -3.12876 -0.91701 -0.00555 3.13479 -3.14126 -0.00092 0.00144 3.14158 -3.12531 0.01483 -0.00104 -3.14140 3.14158 0.00122 0.00309 -3.13707 -3.13961 0.00342 3.13583 -0.00574 -0.00469 3.13692 0.00005 0.00004 -0.00006 -0.00009 -0.00004 -0.00001 -0.00001 -0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00004 0.00002 0.00001 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 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00029 0.00023 -0.00050 0.00008 -0.00018 0.00003 0.00000 -0.00003 -0.00002 -0.00004 0.00000 -0.00002 0.00000 -0.00003 -0.00005 0.00001 0.00003 -0.00013 -0.00001 -0.00001 -0.00007 0.00007 -0.00001 0.00005 -0.00006 -0.00001 0.00006 0.00005 -0.00009 0.00003 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00010 -0.00006 0.00005 -0.00006 -0.00002 0.00019 -0.00001 0.00001 0.00000 -0.00002 0.00008 -0.00007 0.00002 0.00003 -0.00005 -0.00015 0.00028 -0.00012 0.00064 0.00064 0.00067 0.00042 0.00043 0.00046 -0.00016 -0.00008 0.00005 0.00013 0.00001 -0.00015 -0.00020 -0.00037 0.00015 -0.00003 0.00016 0.00020 0.00002 0.00021 0.00023 0.00005 0.00024 0.00026 0.00014 0.00018 0.00006 0.00005 0.00013 0.00021 0.00029 -0.00042 -0.00030 -0.00007 0.00005 0.00026 0.00019 -0.00011 -0.00018 0.00180 0.00160 0.00216 0.00197 0.00022 0.00012 -0.00008 -0.00005 -0.00002 -0.00001 -0.00002 -0.00006 0.00007 -0.00004 -0.00001 -0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00019 -0.00011 -0.00025 0.00022 0.00012 0.00010 0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00014 -0.00011 -0.00016 0.00021 0.00014 0.00001 -0.00006 0.00002 0.00004 0.00003 0.00001 -0.00004 0.00003 -0.00001 -0.00003 -0.00004 -0.00002 0.00006 0.00058 0.00072 0.00024 0.00071 0.00085 0.00037 0.00011 0.00004 -0.00002 -0.00009 -0.00010 0.00007 0.00003 0.00020 -0.00019 -0.00029 0.00002 -0.00038 -0.00048 -0.00017 0.00011 0.00001 0.00032 -0.00014 0.00001 -0.00008 0.00008 0.00012 0.00005 -0.00005 -0.00012 0.00030 0.00014 0.00006 -0.00010 -0.00028 -0.00021 -0.00003 0.00004 0.00059 0.00065 0.00034 0.00040 0.00051 0.00034 -0.00058 0.00003 -0.00020 0.00002 -0.00002 -0.00008 0.00005 -0.00007 -0.00001 -0.00005 -0.00002 -0.00004 -0.00003 0.00000 0.00002 -0.00013 -0.00001 -0.00001 -0.00005 0.00010 -0.00005 -0.00014 -0.00017 -0.00026 0.00027 0.00017 0.00001 0.00005 -0.00008 0.00004 0.00000 -0.00001 0.00001 -0.00024 -0.00017 -0.00011 0.00015 0.00011 0.00020 -0.00007 0.00003 0.00003 0.00001 0.00009 -0.00011 0.00006 0.00003 -0.00008 -0.00020 0.00026 -0.00006 0.00121 0.00137 0.00092 0.00113 0.00129 0.00083 -0.00005 -0.00004 0.00003 0.00004 -0.00009 -0.00008 -0.00017 -0.00017 -0.00003 -0.00032 0.00018 -0.00018 -0.00046 0.00003 0.00034 0.00006 0.00056 0.00012 0.00015 0.00010 0.00014 0.00017 0.00018 0.00016 0.00017 -0.00012 -0.00016 -0.00002 -0.00005 -0.00002 -0.00003 -0.00013 -0.00014 0.00240 0.00225 0.00250 0.00236 3.94673 3.84964 3.62128 2.32479 2.84864 2.68275 2.68254 2.87898 2.07945 2.65498 2.07092 2.65558 2.06911 2.07611 2.07515 2.69090 2.68252 2.80208 2.06834 2.06593 2.07682 2.12907 2.07729 1.89717 1.81888 1.77986 2.05779 1.94709 1.93661 2.10644 2.08815 2.08859 2.10689 2.09744 2.07875 1.89971 1.84463 1.83310 1.98597 1.95481 1.93536 2.08675 2.03801 2.15842 2.09390 2.10938 2.07991 2.09505 2.10325 2.08488 2.06335 1.99469 2.22514 -1.80124 2.41894 0.14785 1.33799 -0.72501 -2.99610 -3.13388 0.00184 0.01000 -3.13746 3.13587 -0.02072 -0.00808 3.11852 3.00581 -1.22552 0.98673 -1.17328 0.87857 3.09082 1.10263 -3.12870 -0.91646 -0.00543 3.13495 -3.14116 -0.00078 0.00161 -3.14143 -3.12514 0.01500 -0.00117 -3.14156 3.14156 0.00116 0.00306 -3.13709 -3.13974 0.00329 3.13823 -0.00349 -0.00219 3.13928 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000018 0.007323 0.001264 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.214337e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 6 9 13 13 6 7 8 9 14 11 15 12 16 17 18 11 12 13 19 20 2.0883 2.037 1.9166 1.2302 1.5075 1.4196 1.4195 1.5235 1.1004 1.405 1.0959 1.4053 1.0949 1.0987 1.0981 1.424 1.4195 1.4829 1.0945 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 1 1 1 5 5 9 5 5 11 5 5 12 2 2 2 6 6 17 11 11 12 7 7 10 8 8 10 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 8 8 5 9 14 9 14 14 11 15 15 12 16 16 6 17 18 17 18 18 12 13 13 10 19 19 10 20 20 4 10 10 118.9957 121.9812 119.023 108.7079 104.2243 101.9933 117.8868 111.5504 110.959 120.6872 119.6469 119.6651 120.7162 120.1752 119.1031 108.8586 105.6992 105.0351 113.779 111.9958 110.8761 119.5662 116.7673 123.6665 119.9707 120.853 119.1763 120.0345 120.5058 119.4596 118.2327 114.2725 127.4949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 8 8 8 6 6 8 8 6 6 7 7 1 1 1 5 5 5 14 14 14 5 5 15 15 5 5 16 16 12 12 13 13 11 11 13 13 11 11 12 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 1 9 14 1 9 14 11 15 11 15 12 16 12 16 2 17 18 2 17 18 2 17 18 10 19 10 19 10 20 10 20 7 19 7 19 8 20 8 20 3 4 3 -103.273 138.5169 8.4188 76.5966 -41.6135 -171.7116 -179.5555 0.1077 0.5711 -179.7657 179.6775 -1.1822 -0.453 178.6873 172.2225 -70.199 56.5249 -67.2134 50.3651 177.089 63.1566 -179.2648 -52.541 -0.3178 179.6103 -179.981 -0.0528 0.0826 -180.0008 -179.0668 0.8498 -0.0598 -179.9892 179.999 0.0697 0.1768 -179.7407 -179.8863 0.1962 179.6698 -0.329 -0.2687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 319.3566999999999 AuxInfo=1/0/N:7,8,11,12,9,5,10,6,13,2,1,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:20BrBrClO1C3CC3C3CC3C3C3C3HHHHHHH/rB:;;;;s1s5;s5;s5;s2s6;;s7s10;s8s10;s3s4s10;s6;s7;s8;s9;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.663322 0.000000 7.578777 7.167956 0.000000 7.503194 7.307881 2.583895 0.000000 2.854649 3.268290 5.275709 5.080688 0.000000 1.988307 2.853913 6.730191 6.558206 1.504079 0.000000 3.932454 3.741189 5.113490 4.296532 1.404420 2.508397 0.000000 3.298113 3.968465 4.393369 4.805919 1.403066 2.530648 2.429683 0.000000 2.847919 1.963179 7.206503 7.431880 2.524246 1.516044 3.584457 3.127150 0.000000 5.311055 5.219602 2.726013 2.406434 2.801139 4.305047 2.427081 2.421358 5.097493 0.000000 5.043038 4.716773 3.999263 2.913375 2.423059 3.792546 1.393940 2.799373 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6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.21540 0.76977 1.33455 0.96153 1.35636 0.50992 0.19690 0.52822 0.02416 0.01988 0.02904 1.21393 0.76941 1.35213 0.95169 1.35736 0.52136 0.18061 0.53976 0.02308 0.01950 0.02555 0.74384 1.22400 0.97467 1.01019 1.09026 0.91058 1.80068 1.79968 1.78794 0.22721 0.22789 0.22817 0.89979 0.88012 0.73660 0.91406 0.94588 0.63233 1.13249 0.85913 0.98232 0.83112 1.22618 0.99998 1.16928 0.29245 0.33054 0.25603 1.17439 0.81396 0.76070 0.34455 0.89164 0.78975 0.91101 -0.20796 0.17446 -0.27340 1.17448 0.81393 0.71805 0.85011 0.89690 0.72741 0.94101 0.12478 0.14007 0.32640 1.17436 0.81399 0.75473 0.55315 0.92866 0.78717 0.91208 0.09857 0.20767 0.17583 1.17434 0.81398 0.75313 0.53941 0.93078 0.79300 0.90846 0.06490 0.21263 0.13118 1.17443 0.81411 0.72666 0.80007 0.94946 0.72638 0.93316 0.26130 0.06885 0.19613 1.17431 0.81397 0.75742 0.38622 0.87992 0.82735 0.92231 -0.18847 0.14492 -0.13574 1.17438 0.81397 0.75617 0.55904 0.93704 0.77262 0.90740 0.11662 0.20819 0.12190 1.17438 0.81396 0.75475 0.55816 0.93193 0.77136 0.91509 0.05326 0.19595 0.13839 1.17460 0.81371 0.78989 0.56042 0.93180 0.72916 0.83306 0.12768 0.19669 0.07899 0.50392 0.16618 0.51628 0.23544 0.51535 0.22948 0.50636 0.19352 0.50524 0.18544 0.51153 0.21714 0.51041 0.22654 3.5275 0.3420 -0.0891 3.5452 -114.8366 -106.2574 -96.2385 -0.2766 0.6768 -5.0536 -9.0591 -0.4799 9.5390 -0.2766 0.6768 -5.0536 -32.8215 13.7326 42.4643 -59.7345 9.9023 2.3743 -27.8681 4.2326 13.6506 -2.8476 -4978.4049 -1102.8988 -585.1004 -38.5804 -98.7619 0.8383 -45.1533 -109.1686 -56.4145 -1024.5694 -901.8646 -301.3345 -28.9476 -38.0272 -8.6107 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.3566999999999 AuxInfo=1/0/N:7,8,11,12,9,5,10,6,13,2,1,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:20BrBrClO1C3CC3C3CC3C3C3C3HHHHHHH/rB:;;;;s1s5;s5;s5;s2s6;;s7s10;s8s10;s3s4s10;s6;s7;s8;s9;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.775845 0.000000 7.745809 7.717978 0.000000 7.610360 7.608114 2.723518 0.000000 2.941591 3.440465 5.455009 5.130873 0.000000 2.088251 2.911463 6.918360 6.604092 1.507541 0.000000 3.846141 4.211610 5.311271 4.292107 1.419642 2.522485 0.000000 3.583014 3.924584 4.507947 4.881033 1.419547 2.560211 2.446617 0.000000 2.871494 2.036961 7.537439 7.590166 2.596611 1.523537 3.784006 3.109888 0.000000 5.403913 5.524961 2.865115 2.435799 2.840895 4.348118 2.449604 2.446797 5.248360 0.000000 4.999194 5.194758 4.194233 2.888137 2.454643 3.821917 1.404994 2.825609 4.962991 1.423961 0.000000 4.798274 4.965725 3.109564 3.710354 2.455178 3.847529 2.826319 1.405299 4.469094 1.419515 2.457124 0.000000 6.811636 6.836032 1.916604 1.230213 4.321984 5.828340 3.776471 3.831302 6.704606 1.482868 2.475582 2.558850 0.000000 2.554719 3.101007 7.584331 6.896394 2.168447 1.100373 2.614280 3.468552 2.175160 4.845989 4.015844 4.620665 6.283477 0.000000 3.986554 4.398591 6.300920 4.953049 2.180712 2.717283 1.095894 3.440522 4.051912 3.441893 2.167741 3.922213 4.642850 2.345165 0.000000 3.522829 3.918230 5.059248 5.836832 2.185527 2.788316 3.443099 1.094934 2.872020 3.433704 3.920419 2.161145 4.715763 3.847624 4.351416 0.000000 3.142948 2.562683 7.174179 7.619296 2.866156 2.208623 4.225677 2.849516 1.098651 5.208134 5.219828 4.180448 6.613000 3.114952 4.721751 2.250193 0.000000 2.975405 2.552576 8.612380 8.608897 3.534334 2.186392 4.631000 4.144931 1.098136 6.283941 5.900976 5.526879 7.752955 2.498313 4.712477 3.838389 1.809083 0.000000 5.838651 5.986327 4.549080 2.559875 3.450813 4.700830 2.179280 3.920045 5.899073 2.178354 1.094520 3.444172 2.651084 4.702297 2.508727 5.014813 6.245242 6.786717 0.000000 5.525980 5.629969 2.595981 4.023230 3.447709 4.732634 3.919541 2.174820 5.149378 2.176394 3.445663 1.093252 2.793525 5.593999 5.015433 2.492902 4.657092 6.199826 4.342837 0.000000 0.4542846 0.1820204 0.1451476 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= 151 151 151 151 151 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4465 NPrTT= 21584 LenC2= 4152 LenP2D= 14108. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 154 RedAO= T EigKep= 7.13D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -908.331042028084 -908.111666342962 0.219375685122 -908.468302334702 -0.356635991740 -908.525311419161 -0.057009084459 -908.555600613415 -0.030289194255 -908.558102144484 -0.002501531068 -908.558489167466 -0.000387022982 -908.558534613236 -0.000045445770 -908.558539654657 -0.000005041421 -908.558539905010 -0.000000250353 -908.558540002207 -0.000000097197 -908.558540008704 -0.000000006497 -908.558540011308 -0.000000002604 -908.558540011361 -0.000000000053 -908.558540011375 -0.000000000014 -908.558540011 15 8.879971495598e+02 -3.653410029344e+03 1.093492545042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181526. IVT= 91586 IEndB= 91586 NGot= 939524096 MDV= 868204431 LenX= 868204431 LenY= 868180274 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.38783381e+00 1.34535125e-01 -3.50413455e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.009572984 0.018324141 -0.001897391 -0.002177393 -0.019333963 0.001863592 -0.016710227 -0.002054388 -0.040829858 -0.039807883 -0.004714763 0.060260807 0.006767447 0.001157703 0.006237469 -0.002036345 -0.013831340 0.015700582 0.001754513 -0.001088991 0.005132000 0.000067313 0.001246834 -0.007152973 0.017371937 0.015084658 -0.014077981 -0.005017139 -0.001536732 0.004024004 -0.005853735 -0.002907352 0.010020100 0.002177255 0.004170486 -0.011850442 0.042921347 0.005765042 -0.024475036 -0.003669216 0.001602066 -0.010740257 0.002305104 -0.000726577 0.002149513 0.001268440 0.001624364 -0.001456706 -0.001819122 -0.000736247 0.004242890 -0.004349702 -0.000948603 0.002039881 -0.001320987 -0.000022814 -0.000247473 -0.001444590 -0.001073523 0.001057280 0.060260807 0.014355490 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -908.573183980290 -908.573216253988 -0.000032273698 -908.573214887456 0.000001366532 -908.573216582620 -0.000001695164 -908.573216649925 -0.000000067305 -908.573216673834 -0.000000023909 -908.573216674158 -0.000000000324 -908.573216674251 -0.000000000093 -908.573216674243 0.000000000009 -908.573216674 9 8.873377907429e+02 -3.618205085363e+03 1.076231478319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181526. IVT= 91586 IEndB= 91586 NGot= 939524096 MDV= 868204431 LenX= 868204431 LenY= 868180274 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.703452 -18.815051 -10.059365 -10.003699 -9.986404 -9.967863 -9.967671 -9.951237 -9.950070 -9.948698 -9.948129 -9.182226 -7.006648 -6.995741 -6.994244 -1.019631 -0.834010 -0.801924 -0.766868 -0.755838 -0.730817 -0.719300 -0.684215 -0.630793 -0.595412 -0.568787 -0.537303 -0.489004 -0.472348 -0.442770 -0.436858 -0.426670 -0.419239 -0.414266 -0.411271 -0.401568 -0.390119 -0.368800 -0.357349 -0.342249 -0.334496 -0.282608 -0.281381 -0.277567 -0.271026 -0.267559 -0.264169 -0.263108 -0.261566 -0.257288 -0.139393 -0.103502 -0.077770 -0.063155 -0.044722 -0.022079 0.007847 0.019135 0.037712 0.042931 0.050203 0.054059 0.071133 0.082271 0.097622 0.102949 0.122105 0.123646 0.133745 0.135483 0.157640 0.169637 0.185788 0.190567 0.203730 0.235079 0.240974 0.245068 0.271193 0.276147 0.280001 0.301245 0.310666 0.313763 0.319561 0.330548 0.337224 0.344900 0.354214 0.364395 0.370220 0.375003 0.386021 0.390310 0.399856 0.402059 0.406956 0.426694 0.442115 0.444903 0.451604 0.464266 0.470248 0.490335 0.507401 0.517003 0.544905 0.566041 0.588139 0.589217 0.614485 0.650094 0.662157 0.665518 0.683436 0.711267 0.746072 0.774462 0.786271 0.817583 0.884777 0.896735 0.909009 0.930325 0.972951 0.980179 1.022489 1.036716 1.090632 1.095357 1.116364 1.155488 1.196770 1.251079 1.346084 1.435814 1.627747 5.590857 5.874293 5.915364 5.929300 7.063543 8.784635 22.243993 22.432452 22.481334 22.532937 22.542594 22.592443 22.616848 22.693194 22.740152 41.481612 217.674222 137.016872 29.116033 15.956389 15.958600 15.957907 15.955325 15.954609 15.954198 15.954117 15.954260 15.954128 21.398316 20.481004 20.496014 20.497321 2.707205 1.423843 1.230899 2.298952 0.963434 1.560719 1.660420 1.202670 1.555433 1.451540 1.599409 1.410831 1.277682 1.559779 1.835609 1.231308 1.134782 1.224096 1.323279 1.442918 1.839797 1.362524 1.235653 1.347242 1.312556 1.151712 2.086928 2.338509 1.150553 1.009607 0.893979 0.897203 2.546576 0.748343 1.047812 1.641671 1.509059 1.401091 1.521953 2.851605 1.659245 0.413739 0.418801 0.351776 0.615217 0.212386 0.281626 1.655157 1.140025 0.939745 1.115191 1.283314 1.469559 1.216146 1.371416 1.241925 1.411397 1.244978 1.583046 1.260696 1.303701 1.427428 1.300858 1.372048 1.390047 1.414013 1.556427 1.597003 1.364128 2.017593 1.388319 1.919682 2.008496 1.871519 1.980393 1.963527 1.651194 1.609919 1.323651 1.843141 1.710310 1.498329 1.515770 1.810545 1.488691 1.586362 1.465020 1.641839 1.948967 2.214098 1.470685 1.851898 2.416796 2.538706 3.416605 2.396195 2.304151 2.884094 2.319104 2.619253 2.459260 2.765369 2.827537 2.333361 2.753293 2.858438 2.837888 3.028493 2.964657 3.054505 3.111954 3.073571 2.980694 2.859294 3.215931 3.046614 2.680285 2.666555 2.680633 2.829581 2.919277 5.105366 2.966645 16.518672 16.533520 16.486436 3.275470 34.795476 57.404336 57.410006 57.404800 57.406761 57.396658 57.390143 57.380799 57.399385 57.381217 105.844398 561.881705 8.873377907429D+02 PT1378.800S 2017-10-14T16:33:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br Cl O C C C C C C C C C H H H H H H H 0.054250 0.045619 -0.033902 -0.079516 0.620899 -0.713140 -0.406219 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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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.21773 0.76856 1.32419 0.95675 1.35454 0.52200 0.22471 0.54627 0.02641 0.01854 0.03139 1.21566 0.76809 1.36074 0.92502 1.36101 0.54416 0.18156 0.55655 0.02465 0.01857 0.02637 0.74386 1.22398 0.97497 1.01037 1.09043 0.91836 1.79908 1.79958 1.78819 0.22779 0.22829 0.22891 0.87383 0.87423 0.73108 0.92101 0.95825 0.70498 1.13258 0.85905 0.98751 0.84900 1.22397 1.01056 1.12443 0.31439 0.33926 0.26413 1.17443 0.81399 0.76188 0.37138 0.88890 0.76663 0.91973 -0.19252 0.17484 -0.30111 1.17455 0.81392 0.72685 0.82126 0.89240 0.69528 0.94507 0.10983 0.19303 0.27519 1.17439 0.81402 0.75436 0.56820 0.92405 0.76478 0.92413 0.09006 0.21784 0.15264 1.17437 0.81400 0.75334 0.55876 0.92736 0.76740 0.92204 0.06165 0.21607 0.11608 1.17449 0.81410 0.73068 0.80293 0.95197 0.69648 0.93383 0.24506 0.10979 0.18520 1.17436 0.81399 0.75727 0.41070 0.86745 0.81376 0.92656 -0.20529 0.20357 -0.18446 1.17441 0.81398 0.75670 0.57347 0.93404 0.74275 0.92468 0.11510 0.20929 0.11344 1.17441 0.81396 0.75608 0.56950 0.92799 0.73840 0.93615 0.04805 0.20700 0.13397 1.17478 0.81373 0.78841 0.61232 0.90362 0.70700 0.79299 0.10923 0.18346 0.09605 0.51072 0.15960 0.51346 0.24261 0.51432 0.24961 0.50955 0.19306 0.50740 0.17974 0.50985 0.21413 0.50828 0.22368 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br Cl O C C C C C C C C C H H H H H H H 0.008918 0.017615 -0.097189 -0.104882 0.621843 -0.647375 -0.384470 -0.311060 -0.644532 0.422092 -0.357853 -0.305524 -0.181581 0.329684 0.243930 0.236065 0.297389 0.312858 0.276027 0.268044 0.00000 1.46475418e+00 8.84647503e-02 1.03594273e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7230 0.2249 0.2633 3.7391 -118.2328 -108.2655 -95.9640 0.1136 -0.6540 -3.9482 -10.7454 -0.7781 11.5234 0.1136 -0.6540 -3.9482 -27.4357 0.0007 44.8982 -59.7666 8.0835 8.8887 -30.8063 1.0657 14.3801 -10.4476 -5405.7057 -1073.3529 -670.9877 62.2276 -110.4404 77.3390 -79.7182 -108.6232 -107.4905 -1092.1543 -987.9051 -319.0053 -45.0878 -31.8882 19.3945 0 -908.5732167 9.096E-9 3.4E-5 -7.9889371,-0.578462,8.5673991,0.0844924,-0.4862464,-2.9353992 C01 [X(C9H7Br2Cl1O1)] 1.4647542 0.0884648 0.1035943 @ 0.000012140 0.000047296 -0.000008625 -0.000013296 -0.000043691 0.000012242 -0.000003570 -0.000027156 0.000063531 0.000028951 0.000044851 -0.000072757 0.000044987 0.000018220 -0.000002063 -0.000075549 -0.000113232 -0.000049585 -0.000024978 0.000010633 -0.000001802 -0.000028206 -0.000011426 -0.000002486 0.000023531 0.000115859 0.000010919 -0.000065243 0.000000142 0.000008383 0.000040674 -0.000000093 -0.000001644 0.000045391 0.000007759 0.000006213 0.000011150 -0.000025840 0.000026439 0.000021815 0.000015101 0.000011823 0.000005696 0.000013614 -0.000007334 -0.000002896 -0.000005444 0.000003402 -0.000008029 -0.000029480 -0.000000472 -0.000003573 -0.000018577 -0.000004734 -0.000003538 0.000015015 0.000000582 -0.000005457 -0.000013551 0.000007969 319.3566999999999 AuxInfo=1/0/N:7,8,11,12,9,5,10,6,13,2,1,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:20BrBrClO1C3CC3C3CC3C3C3C3HHHHHHH/rB:;;;;s1s5;s5;s5;s2s6;;s7s10;s8s10;s3s4s10;s6;s7;s8;s9;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000184002 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H7Br2ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 319.3566999999999 0 1 AuxInfo=1/0/N:7,8,11,12,9,5,10,6,13,2,1,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:20BrBrClO1C3CC3C3CC3C3C3C3HHHHHHH/rB:;;;;s1s5;s5;s5;s2s6;;s7s10;s8s10;s3s4s10;s6;s7;s8;s9;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15080.inp" -scrdir="/scratch/" chk=000184002-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 000184002 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000152 0.000044 0.130503 0.038388 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.106290e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 746.0625637696 154 342 154 50 50 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.3566999999999 AuxInfo=1/0/N:7,8,11,12,9,5,10,6,13,2,1,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:20BrBrClO1C3CC3C3CC3C3C3C3HHHHHHH/rB:;;;;s1s5;s5;s5;s2s6;;s7s10;s8s10;s3s4s10;s6;s7;s8;s9;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.775845 0.000000 7.745810 7.717978 0.000000 7.610360 7.608114 2.723519 0.000000 2.941591 3.440465 5.455009 5.130873 0.000000 2.088252 2.911463 6.918360 6.604092 1.507541 0.000000 3.846141 4.211610 5.311271 4.292106 1.419642 2.522485 0.000000 3.583015 3.924584 4.507947 4.881033 1.419546 2.560211 2.446616 0.000000 2.871494 2.036961 7.537439 7.590166 2.596611 1.523537 3.784006 3.109888 0.000000 5.403914 5.524962 2.865115 2.435799 2.840895 4.348118 2.449603 2.446797 5.248361 0.000000 4.999194 5.194758 4.194234 2.888138 2.454643 3.821917 1.404994 2.825609 4.962991 1.423962 0.000000 4.798274 4.965725 3.109564 3.710354 2.455178 3.847528 2.826319 1.405299 4.469094 1.419516 2.457124 0.000000 6.811636 6.836032 1.916605 1.230213 4.321983 5.828339 3.776470 3.831301 6.704607 1.482867 2.475582 2.558850 0.000000 2.554719 3.101007 7.584332 6.896394 2.168447 1.100373 2.614281 3.468552 2.175161 4.845989 4.015844 4.620665 6.283477 0.000000 3.986553 4.398591 6.300921 4.953049 2.180712 2.717283 1.095894 3.440522 4.051912 3.441893 2.167741 3.922212 4.642850 2.345165 0.000000 3.522829 3.918229 5.059249 5.836832 2.185527 2.788315 3.443099 1.094934 2.872020 3.433704 3.920419 2.161145 4.715763 3.847624 4.351415 0.000000 3.142949 2.562683 7.174179 7.619296 2.866156 2.208623 4.225677 2.849516 1.098651 5.208135 5.219828 4.180448 6.613000 3.114953 4.721751 2.250193 0.000000 2.975405 2.552576 8.612380 8.608896 3.534334 2.186392 4.631000 4.144931 1.098135 6.283941 5.900976 5.526879 7.752955 2.498312 4.712476 3.838388 1.809084 0.000000 5.838652 5.986327 4.549080 2.559874 3.450814 4.700830 2.179281 3.920045 5.899074 2.178354 1.094521 3.444173 2.651084 4.702298 2.508728 5.014814 6.245243 6.786717 0.000000 5.525980 5.629968 2.595981 4.023231 3.447709 4.732634 3.919541 2.174820 5.149379 2.176394 3.445663 1.093252 2.793526 5.594000 5.015433 2.492902 4.657092 6.199826 4.342838 0.000000 C9H7Br2ClO 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 0 319.3566999999999 AuxInfo=1/0/N:7,8,11,12,9,5,10,6,13,2,1,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:20BrBrClO1C3CC3C3CC3C3C3C3HHHHHHH/rB:;;;;s1s5;s5;s5;s2s6;;s7s10;s8s10;s3s4s10;s6;s7;s8;s9;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.4542846 0.1820204 0.1451476 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= 4465 NPrTT= 21584 LenC2= 4152 LenP2D= 14108. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 154 RedAO= T EigKep= 7.13D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -908.364858394813 -908.058183253412 0.306675141401 -908.406670641857 -0.348487388445 -908.552656650548 -0.145986008691 -908.566822784128 -0.014166133580 -908.571666626251 -0.004843842123 -908.572928712440 -0.001262086190 -908.573127928843 -0.000199216402 -908.573182868898 -0.000054940056 -908.573185719514 -0.000002850616 -908.573186654568 -0.000000935053 -908.573186666296 -0.000000011728 -908.573186676668 -0.000000010372 -908.573186676948 -0.000000000280 -908.573186677057 -0.000000000109 -908.573186677055 0.000000000002 -908.573186677 16 8.873379887302e+02 -3.618205444522e+03 1.076231705345e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181774. IVT= 91834 IEndB= 91834 NGot= 939524096 MDV= 868204183 LenX= 868204183 LenY= 868180026 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523738 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096179. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.25D-15 1.59D-09 XBig12= 4.76D+02 1.48D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.25D-15 1.59D-09 XBig12= 1.24D+02 2.17D+00. 60 vectors produced by pass 2 Test12= 8.25D-15 1.59D-09 XBig12= 6.12D-01 1.12D-01. 60 vectors produced by pass 3 Test12= 8.25D-15 1.59D-09 XBig12= 5.91D-04 4.45D-03. 51 vectors produced by pass 4 Test12= 8.25D-15 1.59D-09 XBig12= 3.22D-07 4.55D-05. 11 vectors produced by pass 5 Test12= 8.25D-15 1.59D-09 XBig12= 2.71D-11 5.50D-07. 2 vectors produced by pass 6 Test12= 8.25D-15 1.59D-09 XBig12= 3.16D-15 5.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 304 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.048 19.985 133.260 0.144 5.144 121.747 343.700 54.919 243.073 12.291 18.973 283.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT846.500S 2017-10-14T16:37:02.000+02:00 -100.70344 -18.81505 -10.05936 -10.00370 -9.98640 -9.96786 -9.96767 -9.95124 -9.95007 -9.94870 -9.94813 -9.18221 -7.00663 -6.99573 -6.99423 -1.01963 -0.83401 -0.80192 -0.76686 -0.75583 -0.73082 -0.71930 -0.68421 -0.63079 -0.59541 -0.56879 -0.53730 -0.48900 -0.47235 -0.44277 -0.43686 -0.42667 -0.41924 -0.41427 -0.41127 -0.40157 -0.39012 -0.36880 -0.35735 -0.34225 -0.33449 -0.28260 -0.28138 -0.27757 -0.27102 -0.26754 -0.26416 -0.26311 -0.26156 -0.25729 -0.13939 -0.10350 -0.07777 -0.06315 -0.04472 -0.02208 0.00784 0.01920 0.03772 0.04295 0.05019 0.05416 0.07114 0.08228 0.09762 0.10295 0.12211 0.12365 0.13374 0.13549 0.15765 0.16963 0.18579 0.19057 0.20373 0.23508 0.24097 0.24507 0.27119 0.27615 0.28001 0.30124 0.31069 0.31376 0.31956 0.33056 0.33721 0.34489 0.35421 0.36439 0.37022 0.37500 0.38603 0.39029 0.39984 0.40207 0.40696 0.42670 0.44210 0.44491 0.45159 0.46425 0.47028 0.49032 0.50740 0.51704 0.54491 0.56605 0.58816 0.58921 0.61447 0.65009 0.66216 0.66551 0.68344 0.71127 0.74608 0.77442 0.78626 0.81757 0.88478 0.89673 0.90901 0.93033 0.97296 0.98019 1.02247 1.03672 1.09064 1.09536 1.11638 1.15549 1.19678 1.25109 1.34607 1.43581 1.62777 5.59088 5.87429 5.91538 5.92928 7.06355 8.78465 22.24400 22.43245 22.48134 22.53294 22.54260 22.59245 22.61685 22.69320 22.74015 41.48161 217.67424 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 Br Br Cl O C C C C C C C C C H H H H H H H 0.008869 0.017631 -0.097215 -0.104896 0.621720 -0.647269 -0.384399 -0.311015 -0.644517 0.422074 -0.357858 -0.305469 -0.181536 0.329660 0.243913 0.236052 0.297368 0.312846 0.276030 0.268012 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br Cl O C C C C C C C C C 0.008869 0.017631 -0.097215 -0.104896 0.621720 -0.317609 -0.140486 -0.074963 -0.034303 0.422074 -0.081828 -0.037457 -0.181536 0.00000 -1.46480217e+00 -1.34974184e-01 -1.02431357e-02 1.98047579e+02 1.99848395e+01 1.33260440e+02 1.44385007e-01 5.14388735e+00 1.21746849e+02 -9.4439 -5.5323 -1.5453 -0.0020 -0.0016 0.0012 20.0439 27.8256 54.3040 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 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 19.7474 27.7903 54.2927 72.7560 103.2725 123.3272 148.0376 176.5449 230.7859 258.2547 297.7962 377.9447 401.2468 426.9025 470.1406 487.9845 555.2246 607.8764 616.9533 633.2190 642.5307 745.3453 754.7492 848.9971 851.7341 865.1896 911.8163 984.9093 992.5936 1009.8818 1053.8399 1109.6583 1135.3292 1164.8888 1187.4173 1209.9392 1217.5450 1240.1743 1306.7031 1344.5424 1399.4379 1417.5469 1453.0183 1494.0395 1573.2466 1614.5332 1708.2336 3081.2054 3097.5405 3138.6032 3147.1264 3167.5281 3169.3825 3178.9092 10.0560 19.9831 5.3589 11.6562 10.2956 10.6356 4.4595 25.2171 4.2214 7.9215 7.1033 11.3487 2.8161 4.9940 6.9471 3.8658 6.2021 5.0733 5.7353 4.3338 4.2815 4.2629 4.0417 1.4032 4.0779 1.6452 1.6279 1.3744 1.3910 3.0676 2.8198 1.3000 1.2187 1.2092 1.6405 1.6897 1.8096 1.3829 1.3561 2.0524 3.6157 2.6174 1.1158 2.4676 6.7016 6.2694 12.8811 1.0579 1.0868 1.0897 1.0898 1.0960 1.1111 1.0954 0.0023 0.0091 0.0093 0.0364 0.0647 0.0953 0.0576 0.4631 0.1325 0.3113 0.3712 0.9551 0.2671 0.5362 0.9047 0.5424 1.1265 1.1045 1.2862 1.0238 1.0414 1.3953 1.3565 0.5959 1.7430 0.7256 0.7974 0.7855 0.8075 1.8433 1.8451 0.9431 0.9256 0.9667 1.3628 1.4574 1.5805 1.2531 1.3643 2.1860 4.1720 3.0989 1.3880 3.2453 9.7728 9.6287 22.1460 5.9174 6.1435 6.3244 6.3594 6.4786 6.5761 6.5218 0.0362 0.3920 0.1755 2.2543 4.9198 2.3172 0.9246 2.0558 0.3408 4.9853 24.7061 13.0808 0.0347 8.4265 12.5840 5.0550 95.2909 29.2035 7.6743 26.6467 22.2949 103.9419 11.3298 26.9738 154.9623 34.2919 11.5584 2.3476 0.0863 1.3781 2.4236 1.3727 24.2502 5.5000 128.5331 72.4102 38.3279 11.2994 6.5308 17.8673 1.4826 23.4104 20.2300 4.5476 11.7830 42.9043 306.1750 3.4652 1.7158 5.4295 7.2573 2.8040 2.6868 1.9091 35 35 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.02 0.00 -0.09 -0.03 -0.01 0.11 0.03 -0.30 -0.01 -0.03 0.38 0.01 0.00 0.01 -0.01 0.00 -0.02 -0.02 -0.02 0.22 0.00 0.02 -0.17 -0.02 0.02 0.02 -0.01 0.00 0.08 0.00 -0.02 0.26 0.00 0.02 -0.14 -0.01 -0.01 0.12 0.00 -0.01 -0.04 -0.03 -0.03 0.36 0.01 0.03 -0.35 -0.02 0.06 0.08 0.00 0.02 0.00 -0.05 -0.03 0.44 0.01 0.03 -0.29 -0.02 -0.21 -0.05 -0.02 0.32 -0.05 0.00 -0.09 0.28 0.00 -0.07 0.32 0.00 -0.04 -0.18 0.01 -0.05 -0.12 0.02 -0.05 -0.01 0.02 -0.04 -0.31 0.00 0.03 -0.02 0.03 -0.06 0.01 0.00 -0.05 0.08 0.01 -0.05 -0.21 0.00 -0.07 0.20 0.00 -0.04 -0.10 0.02 -0.05 0.08 0.03 -0.03 -0.46 0.00 0.00 -0.08 0.02 0.01 0.12 0.07 -0.06 0.24 0.02 -0.05 -0.28 -0.01 0.00 0.02 0.00 -0.06 0.01 0.02 0.02 0.13 0.01 0.04 -0.23 -0.01 0.02 0.00 -0.02 0.02 0.02 -0.03 0.00 0.21 0.00 0.05 -0.24 -0.02 0.05 0.02 -0.06 0.03 -0.06 -0.01 0.01 0.17 0.00 0.05 -0.26 -0.02 0.03 -0.10 0.00 0.01 0.05 -0.03 -0.01 0.40 0.00 0.06 -0.43 -0.03 0.12 0.06 -0.03 0.05 -0.02 -0.13 -0.01 0.32 0.01 0.07 -0.44 -0.03 0.17 -0.03 -0.07 0.12 0.00 -0.03 -0.22 -0.03 -0.06 -0.05 -0.24 -0.05 -0.11 0.11 0.14 -0.10 -0.01 0.11 -0.11 0.22 0.13 -0.15 0.05 0.12 -0.13 -0.02 0.13 -0.13 0.08 0.07 -0.10 0.20 0.09 -0.15 0.04 0.08 -0.12 -0.08 0.00 -0.14 -0.11 0.11 -0.09 0.30 0.15 -0.17 -0.03 0.13 -0.22 -0.12 0.11 -0.14 0.06 0.24 -0.08 0.26 0.08 -0.17 -0.04 0.07 -0.01 -0.05 0.09 0.08 -0.07 0.08 0.13 -0.03 0.10 -0.16 -0.19 0.06 -0.06 0.11 -0.22 -0.05 0.02 -0.17 -0.10 0.18 -0.20 -0.03 0.16 -0.20 -0.08 0.01 -0.13 -0.07 0.17 -0.13 -0.11 0.21 -0.16 -0.02 0.20 -0.16 -0.06 0.00 -0.01 0.01 0.07 -0.16 -0.13 0.18 -0.22 0.00 0.16 -0.22 -0.12 0.07 -0.14 -0.09 0.05 -0.09 -0.14 0.22 -0.14 0.01 0.21 -0.14 0.17 -0.01 0.07 0.02 0.10 0.04 -0.08 0.04 0.05 -0.20 0.18 0.04 -0.08 -0.02 -0.12 -0.07 0.08 -0.12 -0.11 -0.15 -0.11 -0.06 -0.13 -0.12 -0.01 0.12 -0.13 -0.10 -0.25 -0.07 -0.11 -0.27 -0.08 -0.06 -0.25 -0.09 -0.13 -0.04 0.00 -0.08 0.14 -0.13 -0.14 -0.14 -0.13 -0.06 -0.11 -0.12 0.05 0.19 -0.12 -0.02 0.14 -0.20 -0.12 -0.30 -0.08 -0.03 -0.29 -0.08 0.01 -0.02 -0.02 -0.01 0.06 -0.03 0.15 0.02 0.06 -0.08 0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.04 0.14 0.04 0.00 -0.02 -0.05 -0.05 -0.02 -0.19 -0.03 0.29 0.00 -0.03 -0.10 0.03 0.00 -0.08 -0.04 -0.06 -0.08 0.00 -0.01 -0.05 0.10 -0.16 0.19 0.08 0.02 0.00 -0.10 -0.06 0.00 -0.46 -0.15 0.21 -0.19 0.01 0.58 0.07 0.02 -0.10 -0.07 -0.09 -0.10 0.06 0.39 0.00 0.03 -0.35 -0.02 0.05 0.03 0.04 -0.13 0.09 0.02 -0.03 0.12 0.03 -0.03 0.09 0.10 0.00 0.02 0.00 -0.08 0.02 -0.01 -0.18 -0.14 0.07 -0.03 -0.18 -0.08 0.01 -0.14 -0.06 -0.06 -0.14 -0.06 -0.05 -0.06 -0.04 0.04 0.19 0.12 0.02 0.07 0.02 -0.13 0.07 0.02 -0.31 -0.32 0.03 -0.16 -0.19 0.24 0.05 -0.19 -0.08 -0.08 -0.19 -0.08 0.01 0.00 -0.01 0.00 0.00 0.00 0.14 0.01 0.00 -0.14 -0.03 -0.05 -0.05 -0.04 0.17 -0.05 -0.01 0.07 0.03 -0.03 0.13 -0.14 -0.03 0.12 0.20 0.01 -0.12 -0.07 0.04 -0.08 0.03 0.01 -0.02 -0.15 0.03 -0.03 -0.06 0.02 -0.10 -0.20 0.04 0.01 0.11 -0.05 0.17 -0.22 -0.07 0.17 0.51 0.06 -0.02 0.18 0.00 -0.46 0.12 0.01 -0.08 -0.23 0.05 -0.07 -0.03 -0.07 -0.01 0.02 -0.02 0.01 0.16 0.05 -0.07 0.15 0.13 -0.08 -0.13 0.25 0.06 -0.15 0.11 -0.06 -0.10 0.20 0.06 -0.05 0.21 0.10 -0.16 0.04 -0.12 0.03 -0.26 0.09 -0.05 -0.10 0.08 -0.01 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