Gaussian 09 GINC-KIMIK2032 CBGUSER 000103531 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 242.31939999999986 0 1 AuxInfo=1/0/N:9,15,11,12,8,10,13,5,6,7,14,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26SSS1NC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s1s5;s1s4;s5;s4;s6;s8;s10s11;s7;s2s3s13;s2;s8;s9;s9;s9;s10;s11;s13;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24407.inp" -scrdir="/scratch/" chk=000103531.chk nprocshared=4 mem=7GB #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 000103531 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 32 32 32 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 4 5 5 6 7 8 8 9 9 9 10 10 11 11 12 13 13 15 15 15 6 7 14 15 14 5 7 9 6 8 10 13 11 16 17 18 19 12 20 12 21 23 14 22 24 25 26 1.7918 1.7878 1.773 1.8088 1.6809 1.4081 1.3962 1.4502 1.4132 1.3916 1.388 1.3423 1.3991 1.0857 1.0959 1.0938 1.0957 1.3936 1.0851 1.4006 1.0869 1.0865 1.4911 1.0856 1.0932 1.0932 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 6 14 5 5 7 4 4 6 1 1 5 1 1 4 5 5 11 4 4 4 17 17 18 6 6 12 8 8 12 10 10 11 7 7 14 2 2 3 2 2 2 24 24 25 1 2 4 4 4 5 5 5 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 14 14 14 15 15 15 15 15 15 7 15 7 9 9 6 8 8 5 10 10 4 13 13 11 16 16 17 18 19 18 19 19 12 20 20 12 21 21 11 23 23 14 22 22 3 13 13 24 25 26 25 26 26 88.4801 99.2818 111.8396 120.0638 128.0965 113.7784 127.3276 118.894 111.979 125.9219 122.0991 113.9229 117.919 128.1581 119.4261 121.5803 118.9937 110.7173 112.452 110.7261 106.9693 108.8302 106.9657 118.3204 121.4733 120.2063 120.8088 119.6218 119.5694 120.4516 119.8509 119.6974 123.9712 121.3825 114.6461 120.104 111.6983 128.178 110.5442 109.2032 110.716 108.5287 109.2995 108.4944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 7 7 6 6 15 15 14 14 14 7 7 9 9 5 5 9 9 5 5 5 7 7 7 4 4 8 8 4 4 6 6 1 1 5 5 1 1 4 4 5 5 16 16 6 6 20 20 8 8 21 21 7 7 22 22 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 6 6 7 7 14 14 15 15 15 5 5 5 5 7 7 7 7 9 9 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 5 10 4 13 3 13 24 25 26 6 8 6 8 1 13 1 13 17 18 19 17 18 19 1 10 1 10 11 16 11 16 12 20 12 20 14 22 14 22 12 21 12 21 11 23 11 23 10 23 10 23 2 3 2 3 -0.0073 179.9983 0.0439 -179.9568 -88.5153 89.9974 -59.0458 -178.3791 62.2249 0.0636 -179.9374 179.9476 -0.0533 -0.0694 179.9314 -179.9419 0.0589 -60.4637 179.9379 60.338 119.3995 -0.1989 -119.7988 -0.0303 179.9643 179.9705 -0.0348 -179.9772 0.0117 0.0218 -179.9893 -179.9881 0.0081 0.0181 -179.9858 0.0026 -179.8049 -179.9983 0.1943 0.0065 179.9889 -179.9826 -0.0002 0.0111 179.987 -179.9851 -0.0091 -0.0236 -179.9995 179.994 0.018 91.464 -90.1729 -88.7169 89.6462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 37473 LenC2= 6760 LenP2D= 21186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.61D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00787 0.00930 0.01364 0.01504 0.01697 0.01806 0.01881 0.01933 0.02050 0.02058 0.02092 0.02125 0.02135 0.02155 0.02206 0.02228 0.03624 0.05329 0.07430 0.07533 0.09960 0.10294 0.11672 0.15474 0.15687 0.15987 0.15998 0.16002 0.16003 0.16009 0.16027 0.16160 0.16452 0.18424 0.19443 0.21995 0.22655 0.23541 0.23972 0.25022 0.25284 0.25460 0.25757 0.26355 0.26874 0.27436 0.32572 0.33424 0.34090 0.34236 0.34320 0.34439 0.34447 0.34861 0.35179 0.35233 0.35300 0.35363 0.36400 0.37860 0.38299 0.38996 0.42622 0.43518 0.44565 0.45094 0.46243 0.47105 0.48419 0.54119 0.67904 RFO step: Lambda=-4.49727788D-08. 1 2 0.00094745 0.00000078 0.00000072 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.47898 3.45974 3.49190 3.53465 3.23696 2.67070 2.64850 2.78002 2.67716 2.67220 2.65289 2.63309 2.67021 2.06726 2.08821 2.07207 2.08831 2.67686 2.06868 2.67689 2.06956 2.06872 2.70373 2.07206 2.07860 2.08154 2.07863 1.55321 1.77736 2.02145 2.08814 2.17359 1.96900 2.21065 2.10353 1.94677 2.21992 2.11650 1.93435 2.16271 2.18613 2.06371 2.11915 2.10033 1.92109 1.93393 1.92257 1.89047 1.90336 1.89169 2.06740 2.11052 2.10526 2.11378 2.08082 2.08859 2.10145 2.08833 2.09341 2.20882 2.04964 2.02473 2.14099 1.93268 2.20952 1.91451 1.84448 1.91444 1.93945 1.91061 1.93935 0.00083 3.14145 -0.00163 3.13945 0.00266 -3.13851 -1.04976 3.14131 1.04935 -0.00152 3.14061 3.13796 -0.00310 0.00213 -3.13894 -3.13723 0.00488 -1.03883 -3.12947 1.06060 2.10046 0.00981 -2.08330 0.00017 -3.14051 3.14126 0.00058 3.14047 -0.00163 -0.00055 3.14054 -3.14071 0.00084 -0.00018 3.14136 0.00323 -3.13847 -3.13895 0.00254 0.00015 -3.14153 -3.14095 0.00056 -0.00023 3.14144 3.14141 -0.00011 0.00024 -3.14142 -3.14127 0.00026 3.14106 -0.00009 -0.00043 -3.14158 -0.00002 0.00000 0.00005 0.00001 0.00000 -0.00001 -0.00001 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 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00005 -0.00006 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00026 0.00018 0.00004 -0.00005 0.00005 0.00004 0.00001 0.00001 -0.00002 -0.00004 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00004 0.00002 0.00000 0.00001 0.00000 0.00002 0.00016 0.00003 0.00001 -0.00003 0.00004 -0.00005 0.00002 -0.00002 0.00001 0.00001 -0.00006 0.00000 0.00006 -0.00002 -0.00002 0.00004 -0.00004 -0.00004 0.00005 0.00000 -0.00001 0.00004 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00003 0.00018 -0.00020 0.00002 -0.00008 -0.00002 -0.00002 0.00003 0.00008 0.00001 0.00004 0.00006 -0.00010 -0.00007 0.00040 0.00021 0.00128 0.00130 0.00132 -0.00012 -0.00009 0.00017 0.00019 0.00015 0.00012 -0.00015 -0.00019 0.00027 0.00032 0.00026 0.00058 0.00064 0.00057 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00004 0.00006 0.00008 -0.00003 -0.00004 -0.00001 -0.00002 -0.00004 0.00002 -0.00002 0.00004 0.00004 -0.00002 0.00005 0.00000 0.00022 0.00002 0.00020 0.00000 -0.00008 -0.00008 0.00002 -0.00005 -0.00005 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00002 0.00007 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00008 -0.00001 0.00007 -0.00008 0.00002 0.00009 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00009 0.00006 0.00012 -0.00016 0.00004 -0.00004 0.00016 -0.00001 -0.00004 -0.00004 -0.00001 -0.00022 -0.00013 0.00002 -0.00005 -0.00107 -0.00084 0.00036 0.00034 0.00028 -0.00038 -0.00011 -0.00025 0.00002 0.00020 0.00027 0.00007 0.00014 0.00122 0.00139 0.00124 0.00136 0.00152 0.00137 0.00037 0.00029 0.00012 0.00004 -0.00030 -0.00028 -0.00001 0.00001 -0.00016 -0.00005 -0.00006 0.00005 0.00032 0.00062 0.00024 0.00054 0.00001 -0.00001 -0.00001 -0.00003 0.00006 0.00006 -0.00005 -0.00005 -0.00004 -0.00004 -0.00002 -0.00002 -0.00020 0.00004 -0.00050 -0.00026 -0.00008 0.00004 0.00027 0.00013 -0.00002 -0.00006 0.00002 0.00004 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 0.00002 0.00001 -0.00001 0.00002 0.00003 0.00023 0.00001 0.00003 -0.00003 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00005 0.00001 0.00004 0.00000 -0.00002 0.00002 -0.00013 -0.00005 0.00012 -0.00009 0.00001 0.00014 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00003 0.00003 -0.00012 0.00009 0.00030 -0.00036 0.00006 -0.00012 0.00014 -0.00004 -0.00002 0.00004 0.00000 -0.00018 -0.00007 -0.00009 -0.00013 -0.00067 -0.00064 0.00164 0.00165 0.00159 -0.00050 -0.00020 -0.00009 0.00021 0.00035 0.00039 -0.00009 -0.00005 0.00149 0.00171 0.00150 0.00194 0.00216 0.00195 0.00040 0.00030 0.00013 0.00003 -0.00032 -0.00032 0.00000 0.00000 -0.00016 -0.00006 -0.00004 0.00005 0.00034 0.00067 0.00030 0.00062 -0.00002 -0.00005 -0.00002 -0.00005 0.00002 0.00008 -0.00007 -0.00001 0.00000 -0.00006 0.00004 -0.00002 0.00001 0.00005 -0.00031 -0.00027 3.47890 3.45978 3.49217 3.53479 3.23694 2.67065 2.64852 2.78006 2.67717 2.67222 2.65287 2.63307 2.67020 2.06727 2.08821 2.07208 2.08833 2.67688 2.06868 2.67690 2.06956 2.06873 2.70376 2.07209 2.07862 2.08153 2.07865 1.55324 1.77758 2.02146 2.08817 2.17356 1.96903 2.21063 2.10352 1.94674 2.21992 2.11652 1.93430 2.16272 2.18617 2.06371 2.11913 2.10035 1.92097 1.93387 1.92269 1.89038 1.90337 1.89182 2.06739 2.11053 2.10527 2.11378 2.08081 2.08860 2.10146 2.08829 2.09344 2.20884 2.04952 2.02483 2.14129 1.93232 2.20958 1.91439 1.84462 1.91440 1.93943 1.91065 1.93935 0.00065 3.14138 -0.00172 3.13933 0.00198 -3.13915 -1.04812 -3.14022 1.05095 -0.00201 3.14041 3.13787 -0.00289 0.00248 -3.13856 -3.13731 0.00483 -1.03734 -3.12775 1.06210 2.10239 0.01198 -2.08135 0.00057 -3.14021 3.14139 0.00061 3.14015 -0.00194 -0.00055 3.14054 -3.14087 0.00077 -0.00022 3.14142 0.00357 -3.13780 -3.13865 0.00316 0.00013 -3.14158 -3.14096 0.00051 -0.00020 3.14152 3.14134 -0.00012 0.00025 -3.14148 -3.14123 0.00023 3.14107 -0.00004 -0.00074 3.14133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000011 0.004799 0.000947 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.273694e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 4 5 5 6 7 8 8 9 9 9 10 10 11 11 12 13 13 15 15 15 6 7 14 15 14 5 7 9 6 8 10 13 11 16 17 18 19 12 20 12 21 23 14 22 24 25 26 1.841 1.8308 1.8478 1.8705 1.7129 1.4133 1.4015 1.4711 1.4167 1.4141 1.4038 1.3934 1.413 1.0939 1.105 1.0965 1.1051 1.4165 1.0947 1.4165 1.0952 1.0947 1.4308 1.0965 1.0999 1.1015 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 6 14 5 5 7 4 4 6 1 1 5 1 1 4 5 5 11 4 4 4 17 17 18 6 6 12 8 8 12 10 10 11 7 7 14 2 2 3 2 2 2 24 24 25 1 2 4 4 4 5 5 5 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 14 14 14 15 15 15 15 15 15 7 15 7 9 9 6 8 8 5 10 10 4 13 13 11 16 16 17 18 19 18 19 19 12 20 20 12 21 21 11 23 23 14 22 22 3 13 13 24 25 26 25 26 26 88.9923 101.8351 115.8207 119.6418 124.5373 112.8154 126.661 120.5236 111.5416 127.1918 121.2666 110.8299 123.9139 125.2561 118.2416 121.4182 120.3402 110.0705 110.8058 110.1551 108.3159 109.0546 108.3857 118.4533 120.9241 120.6226 121.1105 119.2223 119.6672 120.4044 119.6523 119.9434 126.5558 117.4356 116.0086 122.6696 110.7343 126.596 109.6935 105.681 109.6893 111.1223 109.4697 111.1168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 7 7 6 6 15 15 14 14 14 7 7 9 9 5 5 9 9 5 5 5 7 7 7 4 4 8 8 4 4 6 6 1 1 5 5 1 1 4 4 5 5 16 16 6 6 20 20 8 8 21 21 7 7 22 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 6 6 7 7 14 14 15 15 15 5 5 5 5 7 7 7 7 9 9 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 5 10 4 13 3 13 24 25 26 6 8 6 8 1 13 1 13 17 18 19 17 18 19 1 10 1 10 11 16 11 16 12 20 12 20 14 22 14 22 12 21 12 21 11 23 11 23 10 23 10 23 2 3 2 0.0476 179.9916 -0.0933 179.8774 0.1522 -179.8236 -60.1466 -180.0159 60.1235 -0.0869 179.9436 179.7919 -0.1776 0.1221 -179.8481 -179.75 0.2798 -59.5203 -179.3052 60.7681 120.3472 0.5623 -119.3644 0.0095 -179.9382 179.9811 0.0333 179.9357 -0.0932 -0.0316 179.9395 -179.9495 0.0479 -0.0104 179.9869 0.1849 -179.821 -179.8486 0.1455 0.0084 -179.9963 -179.963 0.0322 -0.0129 179.9911 179.9897 -0.0063 0.014 -179.9901 -179.9812 0.0147 179.9694 -0.0053 -0.0248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.31939999999986 AuxInfo=1/0/N:9,15,11,12,8,10,13,5,6,7,14,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26SSS1NC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s1s5;s1s4;s5;s4;s6;s8;s10s11;s7;s2s3s13;s2;s8;s9;s9;s9;s10;s11;s13;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.794409 0.000000 3.866047 2.993085 0.000000 2.677641 4.763328 5.006475 0.000000 2.665123 5.630608 5.857785 1.408096 0.000000 1.791754 5.344977 5.503939 2.363163 1.413200 0.000000 1.787751 3.526684 3.708474 1.396199 2.322678 2.497300 0.000000 3.986310 6.959177 7.212431 2.509140 1.391627 2.415428 3.667799 0.000000 4.098627 5.519089 5.802845 1.450206 2.476246 3.715888 2.559490 2.982140 0.000000 2.838103 6.466821 6.604270 3.669218 2.451152 1.387958 3.875713 2.823483 4.917938 0.000000 4.544863 7.854988 8.085290 3.750920 2.409857 2.761931 4.708231 1.399137 4.377583 2.425333 0.000000 4.096630 7.644283 7.824033 4.199810 2.800202 2.388271 4.791532 2.434447 5.173282 1.393614 1.400581 0.000000 2.691681 2.705883 2.854249 2.463141 3.624982 3.804569 1.342330 4.920092 3.121474 5.162008 6.028895 6.129466 0.000000 3.032038 1.773049 1.680850 3.831392 4.798578 4.604446 2.502370 6.164484 4.611479 5.834695 7.130765 6.992672 1.491053 0.000000 5.351963 1.808766 3.690814 5.668550 6.785698 6.784757 4.606005 8.045652 6.022395 8.014935 9.110124 9.097394 3.456788 2.729444 0.000000 4.831191 7.459529 7.741919 2.820742 2.167416 3.414744 4.163312 1.085655 2.728303 3.908741 2.146805 3.408414 5.276852 6.645586 8.348345 0.000000 4.668855 5.950360 6.663491 2.104388 2.787918 4.085573 3.263435 2.970282 1.095874 5.161384 4.318078 5.243872 3.861273 5.321581 6.413908 2.524250 0.000000 4.476416 5.136606 5.412928 2.123961 3.404881 4.486652 2.730805 4.062638 1.093836 5.781703 5.452013 6.175139 2.783375 4.228136 5.343215 3.808130 1.759864 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.11378 -88.07608 -88.07334 -14.05928 -9.98611 -9.97353 -9.95834 -9.95051 -9.94054 -9.91918 -9.91234 -9.91143 -9.90833 -9.90390 -9.89977 -7.71700 -7.68073 -7.67483 -5.73947 -5.73509 -5.72628 -5.70418 -5.69921 -5.69630 -5.69616 -5.68837 -5.68327 -0.92382 -0.79719 -0.78918 -0.76264 -0.71370 -0.69676 -0.68809 -0.66276 -0.64174 -0.60117 -0.56890 -0.55578 -0.53251 -0.48526 -0.47166 -0.46888 -0.43507 -0.42994 -0.41319 -0.40896 -0.40163 -0.38965 -0.37964 -0.37765 -0.36915 -0.36225 -0.35803 -0.33873 -0.32757 -0.31922 -0.31162 -0.30226 -0.27313 -0.26180 -0.24471 -0.21580 -0.20253 -0.18338 -0.15418 -0.12619 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-0.01834 -0.16387 0.05329 -0.00257 0.00017 -0.04470 -0.00151 -0.00133 0.00042 -0.01282 -0.00210 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74106 1.22730 0.97854 1.00563 1.09158 0.88124 1.79183 1.79441 1.80998 0.21131 0.21079 0.20870 0.62306 0.65805 0.85212 0.32951 0.43156 0.87899 0.74102 1.22740 0.97693 1.00862 1.07590 0.82081 1.79950 1.80265 1.79569 0.21060 0.21021 0.21145 0.71735 0.75625 0.66358 0.54976 0.66570 0.45494 0.74108 1.22729 0.97825 1.00857 1.08153 0.88848 1.79967 1.79510 1.80000 0.21155 0.21239 0.21106 0.70338 0.64175 0.71419 0.68959 0.59263 0.51884 1.15903 0.83117 0.81184 0.70863 0.95891 0.96021 1.20469 0.09656 0.06084 0.41110 1.17431 0.81397 0.76628 0.22986 0.88160 0.89668 0.83225 -0.16781 -0.18086 0.18461 1.17429 0.81389 0.73995 0.65443 0.86778 0.91720 0.84776 0.01934 0.05895 0.27633 1.17433 0.81412 0.75992 0.39724 0.92301 0.81744 0.86340 -0.07589 -0.03961 0.24726 1.17427 0.81410 0.74612 0.51985 0.90739 0.94457 0.80926 -0.00400 0.18124 0.26561 1.17418 0.81438 0.73419 0.71044 0.97845 0.77206 0.96816 0.22323 0.08607 0.20276 1.17431 0.81408 0.75008 0.53304 0.91307 0.94902 0.78381 -0.00151 0.16707 0.22132 1.17438 0.81412 0.75438 0.51903 0.93621 0.91991 0.76614 0.12124 -0.00882 0.24094 1.17435 0.81416 0.75347 0.51212 0.92793 0.92380 0.78024 0.09214 0.02544 0.24668 1.17413 0.81421 0.72421 0.47019 0.88009 0.89177 0.91156 -0.01479 0.08455 0.24954 1.17465 0.81375 0.75994 0.81760 0.83036 0.77577 0.89259 0.28891 0.27317 0.14240 1.17420 0.81437 0.72484 0.81213 0.87960 0.88874 0.96547 0.18869 0.18277 0.24531 0.51993 0.23165 0.51347 0.23971 0.51329 0.24518 0.51344 0.23857 0.51825 0.23287 0.51940 0.24855 0.51135 0.23647 0.51919 0.24538 0.51218 0.22766 0.50826 0.22115 0.50929 0.21519 1.8490 4.4724 0.7723 4.9007 -100.9318 -98.6578 -117.4930 -9.9672 -3.9968 -1.2040 4.7624 7.0364 -11.7988 -9.9672 -3.9968 -1.2040 177.7818 68.7227 12.0263 84.2191 57.3090 31.9158 52.4087 22.3919 -0.0919 -6.1147 -5176.5719 -1000.2453 -587.4049 -313.3078 -114.5487 -157.9470 -35.6816 -48.4018 -20.9646 -1111.1488 -1061.2639 -284.9978 -1.1907 7.0468 -46.2002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.31939999999986 AuxInfo=1/0/N:9,15,11,12,8,10,13,5,6,7,14,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26SSS1NC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s1s5;s1s4;s5;s4;s6;s8;s10s11;s7;s2s3s13;s2;s8;s9;s9;s9;s10;s11;s13;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.119992 0.000000 3.047508 3.125013 0.000000 2.672271 5.153228 4.691840 0.000000 2.703990 6.418555 5.414884 1.413276 0.000000 1.840996 6.556836 4.869948 2.357350 1.416691 0.000000 1.830817 4.074820 3.291812 1.401525 2.384758 2.573441 0.000000 4.060642 7.677316 6.828848 2.526544 1.414068 2.457951 3.737127 0.000000 4.108086 5.362031 5.695422 1.471125 2.493614 3.730490 2.542902 2.988657 0.000000 2.912836 7.894355 5.926222 3.676592 2.458106 1.403848 3.969581 2.863572 4.942168 0.000000 4.631156 8.844629 7.612145 3.771197 2.426349 2.802329 4.794699 1.413017 4.397003 2.458504 0.000000 4.188223 8.944725 7.234493 4.218925 2.814249 2.423276 4.892456 2.464070 5.200790 1.416535 1.416548 0.000000 2.853075 2.708050 2.811281 2.481987 3.710554 3.951877 1.393374 4.988639 3.040778 5.336233 6.136579 6.285679 0.000000 3.287930 1.847834 1.712923 3.819883 4.903368 4.825236 2.522559 6.257134 4.470445 6.117750 7.295152 7.242631 1.430752 0.000000 5.964686 1.870458 3.179938 6.661555 7.789199 7.646466 5.406279 9.134180 7.089709 8.870648 10.179364 10.069534 4.187810 2.886320 0.000000 4.892313 7.882522 7.448493 2.835232 2.192956 3.456903 4.205152 1.093946 2.719877 3.957483 2.180589 3.453833 5.286267 6.652954 9.473888 0.000000 4.680533 6.043327 6.389999 2.121575 2.791372 4.089728 3.258332 2.952556 1.105035 5.169549 4.313324 5.249469 3.796454 5.195799 7.773097 2.492925 0.000000 4.444272 4.532626 5.409889 2.124250 3.410082 4.480795 2.658364 4.068686 1.096491 5.790106 5.469443 6.194609 2.606082 3.960799 6.339658 3.804845 1.784639 0.000000 4.682339 6.026860 6.384100 2.122676 2.801316 4.098321 3.253864 2.968198 1.105087 5.181554 4.330310 5.264995 3.784368 5.184586 7.760313 2.508581 1.799906 1.785467 0.000000 3.124124 8.243299 5.920864 4.536476 3.452798 2.179146 4.558328 3.958271 5.889227 1.094699 3.453078 2.187398 5.846739 6.411345 9.011916 5.052178 6.159778 6.659520 6.170823 0.000000 5.725198 9.815588 8.695526 4.681836 3.419696 3.897463 5.804437 2.169552 5.078087 3.446992 1.095162 2.177546 7.113002 8.320911 11.207209 2.500289 4.866036 6.173291 4.884113 4.353846 0.000000 3.839206 2.671100 3.764824 2.713003 4.102185 4.657337 2.133463 5.202610 2.691843 6.061183 6.483858 6.848676 1.096488 2.150627 4.436927 5.273278 3.427157 1.913475 3.408821 6.691199 7.371316 0.000000 5.084305 9.972297 8.103045 5.313066 3.908941 3.417313 5.944966 3.451261 6.277834 2.177008 2.180158 1.094721 7.337471 8.237054 11.027846 4.351555 6.284388 7.283040 6.300760 2.515767 2.505036 7.931232 0.000000 5.857287 2.468836 2.995725 6.802788 7.842941 7.585747 5.502543 9.209508 7.351498 8.746953 10.185254 9.987615 4.402011 3.056744 1.099949 9.617294 8.137018 6.680738 7.924832 8.813279 11.230237 4.787711 10.909337 0.000000 7.012559 2.413640 4.280187 7.503281 8.700858 8.650911 6.319054 10.010693 7.775651 9.906285 11.112907 11.072625 5.023698 3.836603 1.101506 10.273138 8.435559 6.929655 8.420977 10.083670 12.118833 5.084536 12.050910 1.815607 0.000000 5.857461 2.468786 2.997618 6.799112 7.840332 7.584838 5.500340 9.206348 7.345071 8.746622 10.182795 9.986377 4.400096 3.056469 1.099962 9.613361 7.930115 6.670191 8.120598 8.814097 11.227412 4.785250 10.908445 1.796203 1.815557 0.000000 1.1548977 0.2137596 0.1807950 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= 185 185 185 185 185 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 7750 NPrTT= 37473 LenC2= 6650 LenP2D= 20771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.19D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 184 185 185 185 185 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1673.44938240556 -1673.51417519636 -0.064792790800 -1671.91048817379 1.603687022566 -1673.50448458415 -1.593996410358 -1672.81020901382 0.694275570332 -1673.68293847271 -0.872729458894 -1673.71081595531 -0.027877482601 -1673.74686316174 -0.036047206425 -1673.74807068287 -0.001207521135 -1673.74824607492 -0.000175392042 -1673.74827047317 -0.000024398257 -1673.74827230393 -0.000001830755 -1673.74838523572 -0.000112931787 -1673.74838522555 0.000000010166 -1673.74838507831 0.000000147234 -1673.74838568544 -0.000000607128 -1673.74838579340 -0.000000107962 -1673.74838579729 -0.000000003889 -1673.74838579743 -0.000000000136 -1673.74838579743 -0.000000000006 -1673.74838579746 -0.000000000030 -1673.74838580 21 1.669018110093e+03 -6.478883808157e+03 1.872953735976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.27435995e-01 1.75955905e+00 3.03843989e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.002468463 -0.016448243 0.000751439 0.001588246 -0.031992120 0.044825247 0.005478667 0.003600225 -0.004523552 0.015260995 -0.013528335 0.003300631 -0.004959584 -0.001394694 -0.000062171 0.002159900 -0.003957020 0.001203214 -0.011766126 0.010713172 -0.003564129 0.006574695 0.014003839 -0.000700701 -0.007087895 0.003480958 -0.000937052 -0.006189836 -0.007516556 0.000050685 0.007475906 -0.000945947 0.000691120 0.016783791 -0.000261709 0.001508732 -0.026132138 0.003564785 -0.014499534 0.011777328 0.010478214 -0.024789772 -0.016905519 0.018674724 -0.002854688 -0.000761505 0.006314676 -0.000548799 0.003561368 0.002519659 0.005643742 -0.005743712 -0.002474808 -0.000439875 0.004591177 0.001566395 -0.005287747 -0.002029028 -0.006151655 0.000339611 0.004825155 0.002744057 0.000230793 -0.002203346 0.007515866 -0.001423021 0.004439898 -0.003615454 0.000679503 0.001208274 0.006902439 -0.000400150 -0.000298867 -0.002303149 0.005587233 -0.004116309 -0.001489318 -0.004780758 0.044825247 0.009966369 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1673.81531600352 -1673.81532478452 -0.000008781003 -1673.81532478175 0.000000002778 -1673.81532479332 -0.000000011572 -1673.81532479521 -0.000000001897 -1673.81532479572 -0.000000000503 -1673.81532479570 0.000000000022 -1673.81532479572 -0.000000000023 -1673.81532480 8 1.668167147852e+03 -6.434882055023e+03 1.851427367809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.127757 -88.088660 -88.035308 -14.080794 -9.996356 -9.970667 -9.963753 -9.960712 -9.946550 -9.927909 -9.926410 -9.923199 -9.919742 -9.914606 -9.912132 -7.727531 -7.689731 -7.637099 -5.749916 -5.745611 -5.737827 -5.712655 -5.707481 -5.699996 -5.659933 -5.653674 -5.648634 -0.931522 -0.797716 -0.773864 -0.750326 -0.713994 -0.696268 -0.674386 -0.664040 -0.637768 -0.596294 -0.572996 -0.561255 -0.533088 -0.488670 -0.476448 -0.465276 -0.442574 -0.431257 -0.416304 -0.414363 -0.395311 -0.386690 -0.377472 -0.374702 -0.371976 -0.347589 -0.343264 -0.336501 -0.331165 -0.324094 -0.313233 -0.293573 -0.278905 -0.275125 -0.243030 -0.224346 -0.193543 -0.177629 -0.173051 -0.086256 -0.050834 -0.039020 -0.021254 0.003872 0.017467 0.030150 0.032085 0.058689 0.071395 0.088714 0.095081 0.101533 0.117526 0.123737 0.125181 0.134675 0.144565 0.147287 0.168514 0.172516 0.178249 0.191650 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121.096179 121.096008 22.045519 15.956744 15.954431 15.957142 15.956941 15.952817 15.954927 15.955322 15.956115 15.956297 15.954066 15.956377 18.394635 18.392614 18.391580 17.456114 17.461641 17.473853 17.452833 17.461278 17.471950 17.451425 17.463374 17.468329 1.849582 1.580581 1.778620 1.791940 1.704851 1.671388 1.749181 1.931088 1.933273 1.868467 1.700617 1.554294 1.650153 1.469715 1.686993 1.379110 1.060949 1.455685 1.465347 1.264178 1.250753 1.339688 1.463779 1.020222 1.044131 1.575404 1.675535 1.471418 1.056612 1.759830 1.800598 1.247842 1.905751 1.429195 1.292890 1.519162 1.882508 1.647569 1.970295 1.826231 1.504832 1.589186 2.178476 1.973397 1.646524 2.471795 2.376577 1.498712 1.514346 1.783469 1.516755 1.336526 1.392729 1.269770 1.303173 1.337805 1.523239 1.094797 1.944348 0.919469 1.367093 1.619574 1.275940 1.297851 1.231002 1.329145 1.196285 1.466145 1.354376 1.820102 1.310042 1.563838 1.583443 1.732042 1.339915 1.383220 2.097459 1.359450 1.426348 1.892212 1.807633 2.035935 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.12776 -88.08866 -88.03531 -14.08079 -9.99636 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6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74116 1.22715 0.98055 1.00419 1.10906 0.88087 1.79081 1.79319 1.80818 0.21172 0.21121 0.20922 0.60552 0.63733 0.82447 0.38198 0.42682 0.85696 0.74106 1.22733 0.97796 1.00808 1.08164 0.84458 1.78930 1.79653 1.80913 0.21209 0.21145 0.20988 0.58483 0.67218 0.82756 0.32526 0.55558 0.92491 0.74105 1.22735 0.97789 1.00840 1.06564 0.91151 1.80768 1.78967 1.79828 0.20981 0.21315 0.21239 0.81212 0.57663 0.67529 0.88250 0.31992 0.78196 1.15912 0.83108 0.81725 0.72709 0.96230 0.96358 1.16733 0.09154 0.08314 0.40955 1.17434 0.81401 0.76521 0.25479 0.87199 0.89137 0.83272 -0.19767 -0.17983 0.18973 1.17436 0.81390 0.73603 0.69137 0.86674 0.91428 0.81930 0.03790 0.04674 0.27752 1.17447 0.81402 0.75902 0.51435 0.89827 0.82328 0.81446 -0.04949 -0.04152 0.24374 1.17432 0.81413 0.74721 0.53503 0.89551 0.94158 0.79726 0.00356 0.16685 0.26505 1.17422 0.81437 0.73435 0.72184 0.97999 0.75502 0.96532 0.21203 0.07964 0.20284 1.17437 0.81410 0.75146 0.54926 0.90254 0.94539 0.76961 -0.00298 0.16227 0.22435 1.17441 0.81414 0.75492 0.53291 0.93331 0.91180 0.75822 0.12229 -0.02211 0.24410 1.17440 0.81418 0.75442 0.52970 0.91936 0.91909 0.76777 0.08445 0.03542 0.24752 1.17422 0.81413 0.73630 0.49787 0.87694 0.91358 0.87145 -0.10863 0.01044 0.25547 1.17463 0.81385 0.75074 0.83945 0.87216 0.90380 0.73004 0.18261 0.07362 0.30926 1.17429 0.81435 0.72828 0.80865 0.83705 0.89143 0.96476 0.17591 0.17223 0.26029 0.51555 0.23775 0.50887 0.24190 0.51242 0.24617 0.50883 0.24172 0.51343 0.23933 0.51514 0.25417 0.51289 0.26395 0.51475 0.25113 0.50357 0.21413 0.50595 0.25224 0.50358 0.21421 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S S N C C C C C C C C C C C H H H H H H H H H H H 0.299618 0.200664 -0.011232 -0.211987 0.583355 -0.378135 0.049372 -0.340519 -0.639610 -0.290369 -0.224000 -0.246319 -0.041783 -0.650148 -0.827237 0.246699 0.249230 0.241411 0.249449 0.247240 0.230692 0.223158 0.234122 0.282304 0.241818 0.282206 0.00000 1.58597682e+00 1.29706003e+00 -1.30738251e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0312 3.2968 -0.3323 5.2182 -98.2906 -100.1265 -116.2913 -1.0281 -1.1187 0.5300 6.6122 4.7763 -11.3885 -1.0281 -1.1187 0.5300 156.6604 -14.9614 -54.4254 99.7057 -8.5707 -15.6889 52.5727 -8.8073 -20.2723 -0.0965 -5563.0635 -1194.7144 -215.6984 176.8005 192.6504 225.5053 -21.9141 311.5500 -29.4095 -1302.0114 -1181.0001 -264.8908 0.6712 102.4445 96.5648 0 -1673.8153248 6.934E-9 1.597E-5 4.9160128,3.5510285,-8.4670413,-0.7643735,-0.831733,0.3940703 C01 [X(C11H11N1S3)] 1.5859768 1.29706 -0.1307383 @ 0.000025316 0.000006448 -0.000019571 -0.000004888 0.000046802 0.000007365 0.000008563 -0.000000560 0.000002102 0.000013534 -0.000025014 0.000035725 -0.000020065 0.000007551 -0.000012709 -0.000008521 -0.000013772 0.000013015 0.000000355 0.000012089 -0.000023698 0.000008857 -0.000004183 0.000001172 -0.000000397 0.000018896 -0.000019437 -0.000003419 -0.000001851 0.000007320 -0.000005472 0.000004541 0.000003777 0.000000463 0.000002232 -0.000002434 -0.000031784 0.000016436 0.000010004 0.000034655 -0.000076355 0.000001908 -0.000039541 0.000013350 -0.000003572 -0.000001013 0.000004162 0.000001163 0.000005522 -0.000005960 0.000000457 -0.000003277 -0.000002935 0.000025442 -0.000004078 0.000002949 0.000000262 -0.000000867 -0.000000622 -0.000005792 -0.000000712 0.000001852 0.000000551 0.000012186 0.000006257 -0.000012393 -0.000002271 -0.000003133 -0.000003982 0.000005700 0.000000507 -0.000006575 -0.000001439 -0.000004917 -0.000003185 0.000012591 -0.000004773 0.000003083 242.31939999999986 AuxInfo=1/0/N:9,15,11,12,8,10,13,5,6,7,14,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26SSS1NC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s1s5;s1s4;s5;s4;s6;s8;s10s11;s7;s2s3s13;s2;s8;s9;s9;s9;s10;s11;s13;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000103531 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H11NS3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.31939999999986 0 1 AuxInfo=1/0/N:9,15,11,12,8,10,13,5,6,7,14,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26SSS1NC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s1s5;s1s4;s5;s4;s6;s8;s10s11;s7;s2s3s13;s2;s8;s9;s9;s9;s10;s11;s13;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25320.inp" -scrdir="/scratch/" chk=000103531-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 000103531 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 32 32 32 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000057 0.029285 0.006298 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.700107e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1241.4722586444 196 440 196 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.31939999999986 AuxInfo=1/0/N:9,15,11,12,8,10,13,5,6,7,14,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26SSS1NC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s1s5;s1s4;s5;s4;s6;s8;s10s11;s7;s2s3s13;s2;s8;s9;s9;s9;s10;s11;s13;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.119992 0.000000 3.047508 3.125013 0.000000 2.672271 5.153228 4.691840 0.000000 2.703989 6.418555 5.414884 1.413276 0.000000 1.840995 6.556835 4.869948 2.357350 1.416691 0.000000 1.830817 4.074819 3.291813 1.401525 2.384758 2.573441 0.000000 4.060642 7.677316 6.828848 2.526544 1.414068 2.457952 3.737127 0.000000 4.108086 5.362030 5.695422 1.471125 2.493614 3.730489 2.542901 2.988657 0.000000 2.912836 7.894355 5.926223 3.676592 2.458106 1.403849 3.969581 2.863572 4.942168 0.000000 4.631155 8.844628 7.612145 3.771197 2.426349 2.802329 4.794699 1.413017 4.397003 2.458504 0.000000 4.188223 8.944725 7.234493 4.218925 2.814249 2.423276 4.892456 2.464071 5.200790 1.416535 1.416547 0.000000 2.853075 2.708050 2.811281 2.481987 3.710554 3.951876 1.393374 4.988639 3.040777 5.336233 6.136578 6.285679 0.000000 3.287931 1.847833 1.712924 3.819882 4.903368 4.825236 2.522560 6.257134 4.470444 6.117751 7.295152 7.242631 1.430751 0.000000 5.964686 1.870458 3.179938 6.661555 7.789199 7.646465 5.406279 9.134180 7.089708 8.870648 10.179363 10.069534 4.187810 2.886320 0.000000 4.892313 7.882521 7.448493 2.835231 2.192956 3.456903 4.205151 1.093945 2.719877 3.957483 2.180589 3.453833 5.286267 6.652953 9.473887 0.000000 4.680533 6.043327 6.390000 2.121575 2.791373 4.089728 3.258332 2.952556 1.105035 5.169549 4.313324 5.249470 3.796455 5.195799 7.773096 2.492925 0.000000 4.444272 4.532626 5.409889 2.124250 3.410082 4.480794 2.658364 4.068686 1.096491 5.790105 5.469443 6.194609 2.606082 3.960799 6.339658 3.804844 1.784639 0.000000 4.682339 6.026860 6.384100 2.122676 2.801316 4.098321 3.253864 2.968197 1.105088 5.181554 4.330310 5.264995 3.784368 5.184586 7.760313 2.508580 1.799906 1.785467 0.000000 3.124124 8.243299 5.920864 4.536477 3.452799 2.179147 4.558328 3.958271 5.889227 1.094699 3.453078 2.187398 5.846739 6.411346 9.011916 5.052179 6.159779 6.659521 6.170823 0.000000 5.725198 9.815587 8.695526 4.681835 3.419696 3.897463 5.804437 2.169552 5.078087 3.446992 1.095162 2.177545 7.113001 8.320911 11.207209 2.500290 4.866036 6.173290 4.884112 4.353846 0.000000 3.839206 2.671100 3.764823 2.713003 4.102186 4.657337 2.133464 5.202610 2.691843 6.061183 6.483858 6.848676 1.096488 2.150626 4.436926 5.273278 3.427158 1.913475 3.408822 6.691200 7.371316 0.000000 5.084304 9.972296 8.103045 5.313066 3.908940 3.417313 5.944965 3.451261 6.277834 2.177007 2.180158 1.094720 7.337470 8.237053 11.027845 4.351555 6.284388 7.283040 6.300759 2.515766 2.505036 7.931232 0.000000 5.857287 2.468836 2.995724 6.802787 7.842941 7.585746 5.502542 9.209507 7.351497 8.746953 10.185254 9.987615 4.402010 3.056744 1.099950 9.617293 8.137018 6.680738 7.924832 8.813279 11.230236 4.787710 10.909336 0.000000 7.012560 2.413641 4.280186 7.503281 8.700858 8.650911 6.319054 10.010693 7.775651 9.906285 11.112907 11.072626 5.023698 3.836603 1.101506 10.273138 8.435559 6.929655 8.420977 10.083671 12.118833 5.084535 12.050910 1.815607 0.000000 5.857461 2.468787 2.997617 6.799112 7.840332 7.584837 5.500340 9.206348 7.345070 8.746622 10.182794 9.986376 4.400096 3.056469 1.099962 9.613361 7.930115 6.670191 8.120598 8.814098 11.227412 4.785250 10.908445 1.796203 1.815558 0.000000 C11H11NS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.31939999999986 AuxInfo=1/0/N:9,15,11,12,8,10,13,5,6,7,14,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26SSS1NC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s1s5;s1s4;s5;s4;s6;s8;s10s11;s7;s2s3s13;s2;s8;s9;s9;s9;s10;s11;s13;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1548978 0.2137596 0.1807950 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= 7750 NPrTT= 37473 LenC2= 6650 LenP2D= 20771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.19D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 185 185 185 185 185 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1673.54095010832 -1673.54910443048 -0.008154322159 -1673.69908896703 -0.149984536546 -1673.11360705711 0.585481909917 -1673.75278967795 -0.639182620839 -1673.80174128340 -0.048951605449 -1673.81401685909 -0.012275575692 -1673.81504485649 -0.001027997404 -1673.81513217200 -0.000087315510 -1673.81515048216 -0.000018310159 -1673.81533393431 -0.000183452151 -1673.81533365116 0.000000283155 -1673.81533416429 -0.000000513133 -1673.81533434186 -0.000000177565 -1673.81533438577 -0.000000043908 -1673.81533438684 -0.000000001070 -1673.81533438721 -0.000000000379 -1673.81533438721 0.000000000003 -1673.81533438718 0.000000000028 -1673.81533439 19 1.668167036789e+03 -6.434881594275e+03 1.851426964455e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200998. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.06D-14 1.23D-09 XBig12= 1.42D+03 3.11D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.06D-14 1.23D-09 XBig12= 2.31D+02 3.90D+00. 78 vectors produced by pass 2 Test12= 1.06D-14 1.23D-09 XBig12= 2.50D+00 3.46D-01. 78 vectors produced by pass 3 Test12= 1.06D-14 1.23D-09 XBig12= 1.64D-03 6.26D-03. 65 vectors produced by pass 4 Test12= 1.06D-14 1.23D-09 XBig12= 5.11D-07 1.91D-04. 15 vectors produced by pass 5 Test12= 1.06D-14 1.23D-09 XBig12= 3.88D-11 7.67D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.23D-09 XBig12= 5.97D-15 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 394 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.128 -0.913 183.967 -0.009 -0.111 72.811 759.207 7.945 468.601 0.014 -0.490 110.280 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1279.200S 2017-07-29T17:42:09.000+02:00 -88.12777 -88.08867 -88.03531 -14.08080 -9.99636 -9.97066 -9.96375 -9.96072 -9.94655 -9.92791 -9.92641 -9.92320 -9.91974 -9.91461 -9.91214 -7.72754 -7.68974 -7.63710 -5.74993 -5.74562 -5.73784 -5.71266 -5.70749 -5.70000 -5.65994 -5.65368 -5.64864 -0.93152 -0.79772 -0.77387 -0.75033 -0.71400 -0.69627 -0.67439 -0.66404 -0.63777 -0.59630 -0.57300 -0.56125 -0.53309 -0.48867 -0.47645 -0.46528 -0.44258 -0.43126 -0.41630 -0.41436 -0.39531 -0.38669 -0.37747 -0.37470 -0.37198 -0.34759 -0.34327 -0.33650 -0.33116 -0.32410 -0.31323 -0.29357 -0.27891 -0.27513 -0.24303 -0.22435 -0.19355 -0.17763 -0.17305 -0.08626 -0.05083 -0.03902 -0.02127 0.00387 0.01747 0.03015 0.03208 0.05869 0.07138 0.08872 0.09507 0.10153 0.11752 0.12373 0.12518 0.13468 0.14456 0.14723 0.16851 0.17251 0.17825 0.19165 0.19401 0.20017 0.21770 0.23855 0.24319 0.25610 0.25766 0.26707 0.26775 0.28150 0.28488 0.29482 0.30628 0.30949 0.31854 0.32508 0.32880 0.33981 0.35205 0.36067 0.36307 0.37963 0.38473 0.39838 0.39892 0.40397 0.41465 0.42301 0.42943 0.43713 0.43954 0.45523 0.46418 0.47113 0.48339 0.50306 0.50762 0.54408 0.56250 0.57969 0.58997 0.59816 0.60146 0.60871 0.62316 0.63655 0.64975 0.65085 0.67098 0.70249 0.70560 0.73018 0.74229 0.84525 0.85708 0.86339 0.88943 0.90167 0.92456 0.93257 0.95556 0.97254 0.99425 1.00816 1.04297 1.04785 1.05298 1.06719 1.07299 1.09966 1.11956 1.13280 1.13870 1.16448 1.17332 1.24868 1.27066 1.36059 1.44513 1.51920 5.08139 5.12228 5.12827 5.13496 5.15490 5.20373 5.22220 5.26880 5.33041 7.37136 7.48452 7.57030 22.27175 22.37439 22.52117 22.52855 22.54652 22.56018 22.57734 22.63721 22.66560 22.71823 22.76363 31.51152 191.60882 191.73604 191.84645 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S S N C C C C C C C C C C C H H H H H H H H H H H 0.299627 0.200625 -0.011286 -0.211870 0.583388 -0.378243 0.049368 -0.340531 -0.639710 -0.290310 -0.224001 -0.246313 -0.041808 -0.650026 -0.827258 0.246701 0.249257 0.241429 0.249476 0.247223 0.230702 0.223095 0.234120 0.282309 0.241823 0.282212 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 S S S N C C C C C C C C C C C 0.299627 0.200625 -0.011286 -0.211870 0.583388 -0.378243 0.049368 -0.093829 0.100451 -0.043087 0.006701 -0.012193 0.181287 -0.650026 -0.020914 0.00000 1.48112797e+00 1.42176544e+00 4.24156161e-03 3.82128112e+02 -9.13138682e-01 1.83967149e+02 -8.96074885e-03 -1.10857691e-01 7.28110147e+01 -99.9986 -12.0112 -3.1302 0.0019 0.0024 0.0028 3.7254 40.6923 60.9320 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -99.9884 40.6919 60.9224 83.8815 95.0407 110.6162 122.0885 163.8985 198.5586 213.2324 214.7616 237.4555 293.7260 324.7946 376.5386 396.6852 439.0190 475.4857 511.2142 514.3984 524.6657 542.0614 565.9206 644.3918 666.3279 677.5618 695.5946 726.9832 753.0356 778.6613 825.1724 848.4591 868.5281 932.1932 976.6496 978.3186 984.1975 1019.6642 1023.9145 1035.5031 1114.2260 1121.2863 1129.5684 1173.7428 1240.7819 1284.4451 1297.3327 1325.1664 1342.9187 1370.9574 1405.6369 1428.9978 1440.9833 1443.9106 1446.1693 1464.5839 1476.1824 1487.3476 1564.0510 1596.2939 1600.7606 2991.0275 3013.7291 3068.3125 3118.6835 3137.4553 3140.1030 3140.8879 3148.1647 3155.5614 3160.6689 3173.5285 1.1139 5.5265 4.7802 5.7859 6.0171 1.0653 2.6142 4.6670 6.7085 9.1816 6.2511 4.8668 3.7929 4.9137 6.8485 9.1990 3.2028 9.6980 7.4454 6.3889 3.4812 5.8886 3.9901 7.0757 6.7661 7.0507 7.2467 2.8086 1.4861 1.5822 4.1999 1.3643 6.2864 1.3778 1.3154 1.1816 1.2796 3.6568 6.4897 2.4476 1.3089 1.8152 1.5037 1.0712 2.5370 2.0114 1.8413 2.6310 1.1646 3.2622 8.1252 1.0507 1.3813 2.0836 1.0569 2.3938 1.0406 1.1298 5.8142 6.8785 7.2845 1.0384 1.0282 1.1024 1.0877 1.0855 1.1051 1.1037 1.0899 1.0943 1.0947 1.1005 0.0066 0.0054 0.0105 0.0240 0.0320 0.0077 0.0230 0.0739 0.1558 0.2460 0.1699 0.1617 0.1928 0.3054 0.5721 0.8529 0.3637 1.2918 1.1464 0.9960 0.5646 1.0194 0.7529 1.7311 1.7700 1.9071 2.0659 0.8745 0.4965 0.5652 1.6849 0.5787 2.7940 0.7054 0.7392 0.6663 0.7303 2.2401 4.0087 1.5463 0.9574 1.3447 1.1304 0.8695 2.3012 1.9551 1.8259 2.7222 1.2374 3.6125 9.4587 1.2641 1.6899 2.5595 1.3024 3.0253 1.3360 1.4726 8.3799 10.3268 10.9977 5.4733 5.5021 6.1146 6.2329 6.2953 6.4201 6.4150 6.3643 6.4202 6.4430 6.5301 0.0064 0.5371 2.0788 2.3873 0.9017 0.0940 1.9615 0.2852 4.7147 5.8635 2.7454 3.5401 1.0133 0.0127 10.7573 2.2928 7.4849 17.4343 4.0988 19.4838 4.3866 15.6650 3.5264 1.9957 3.8679 0.1427 33.8643 14.2673 91.2703 27.7763 77.5110 0.1216 155.5553 2.1982 0.0117 8.6520 4.3645 29.6412 0.7653 6.4606 0.4577 25.1753 4.9250 2.4445 89.5779 82.2577 20.9193 35.5201 5.4410 4.4862 9.2428 16.1849 4.5743 0.5956 29.2861 102.5134 15.9696 22.7609 1004.1560 64.4056 8.2914 44.5373 22.7668 18.8064 6.1378 1.6685 10.1780 14.9175 4.1008 8.6612 16.3711 28.6936 16 16 16 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.07 0.47 -0.03 -0.20 0.00 -0.01 0.65 -0.49 0.03 -0.19 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 -0.13 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.08 0.00 0.00 -0.16 0.00 0.00 0.17 0.00 0.00 0.11 0.00 0.00 0.02 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