Gaussian 09 GINC-KIMIK2020 CBGUSER 000260436 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 216.0103999999999 0 1 AuxInfo=1/0/N:11,10,8,12,4,3,7,6,5,9,1,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1/rA:23BrO1CCC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s5;s1s7;s8;s6;s9s10;s3;s3;s4;s4;s7;s8;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15948.inp" -scrdir="/scratch/" chk=000260436.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 000260436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 3 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 11 11 12 9 6 4 5 13 14 6 15 16 7 8 11 9 17 10 18 12 12 19 20 21 22 23 1.9163 1.2095 1.533 1.5029 1.1108 1.1131 1.5159 1.1086 1.111 1.4048 1.4036 1.5031 1.3942 1.09 1.3973 1.0893 1.3957 1.3992 1.0901 1.1012 1.096 1.0985 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 13 3 3 3 6 6 15 3 3 7 2 2 4 5 5 9 5 5 10 1 1 7 8 8 12 6 6 6 20 20 21 9 9 10 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 8 8 4 11 11 9 17 17 10 18 18 7 12 12 12 19 19 20 21 22 21 22 22 10 23 23 110.8691 109.9365 109.5494 110.8477 111.2529 104.1856 111.7693 110.2386 110.0268 110.5527 108.9682 105.0649 119.9513 120.4151 119.6326 122.8178 122.0304 115.1511 119.0309 120.1186 120.8503 120.2988 119.9185 119.7824 118.984 119.0208 121.9952 120.5053 119.9017 119.5929 110.9628 112.8337 111.2462 107.4859 106.6617 107.3538 118.5369 121.1088 120.3542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 13 13 13 14 14 14 4 4 13 13 14 14 3 3 15 15 16 16 3 3 8 8 3 3 7 7 2 2 2 4 4 4 5 5 17 17 5 5 18 18 1 1 7 7 8 8 19 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 6 15 16 6 15 16 6 15 16 7 8 7 8 7 8 2 11 2 11 2 11 9 17 9 17 10 18 10 18 20 21 22 20 21 22 1 12 1 12 12 19 12 19 10 23 10 23 9 23 9 23 -173.6284 62.9949 -52.424 63.4538 -59.9228 -175.3418 -50.4641 -173.8408 70.7402 -84.0455 95.5879 38.3437 -142.023 153.7783 -26.5883 12.0907 -168.2006 135.2895 -45.0018 -109.7251 69.9836 179.6267 -0.555 -0.0096 179.8088 -179.7498 0.4375 -0.1153 -179.9279 12.0275 132.7207 -106.5529 -167.6837 -46.9906 73.7359 -179.8508 0.0977 0.3323 -179.7193 0.1557 -179.7944 179.9685 0.0185 179.8896 -0.2116 -0.0588 179.84 -0.0687 -179.9683 179.8815 -0.0181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 4371 NPrTT= 21798 LenC2= 4113 LenP2D= 14246. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 9.17D-04 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00213 0.00557 0.00723 0.01513 0.02044 0.02079 0.02097 0.02108 0.02112 0.02126 0.02143 0.02159 0.02631 0.04014 0.04181 0.05206 0.05437 0.07055 0.07301 0.09233 0.09422 0.12598 0.13135 0.15141 0.15924 0.15999 0.16000 0.16006 0.16037 0.16318 0.17987 0.20979 0.21989 0.22140 0.22301 0.23547 0.24151 0.24984 0.25014 0.25252 0.29422 0.30676 0.31998 0.32244 0.32490 0.32509 0.32739 0.33355 0.33561 0.33917 0.34274 0.34818 0.34844 0.34886 0.35229 0.41621 0.41972 0.45291 0.45700 0.46303 0.48734 0.80529 RFO step: Lambda=-1.23672603D-08. 1 2 3 0.00162602 0.00000249 0.00000000 0.00000163 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 3.72201 2.38046 2.92535 2.87408 2.08943 2.08669 2.89512 2.09591 2.09921 2.68418 2.68008 2.88219 2.66028 2.06981 2.66967 2.07197 2.66377 2.67303 2.07005 2.08111 2.08771 2.09382 2.06651 1.95047 1.89557 1.89463 1.93317 1.93331 1.85351 1.98299 1.93886 1.92180 1.90118 1.87908 1.83299 2.09672 2.11500 2.07113 2.12670 2.12462 2.03183 2.08946 2.09505 2.09863 2.10843 2.08334 2.09138 2.07493 2.07780 2.13045 2.10606 2.09723 2.07989 1.92575 1.94917 1.90584 1.92296 1.88919 1.86904 2.06085 2.11020 2.11213 -3.09960 1.03272 -0.99040 1.04582 -1.10506 -3.12817 -0.96229 -3.11316 1.14691 -1.43505 1.67781 0.68109 -2.48924 2.73311 -0.43721 0.17048 -2.96298 2.34184 -0.79162 -1.96254 1.18719 3.10933 -0.04273 -0.00424 3.12688 -3.11033 0.04033 0.00294 -3.12958 0.33001 2.47506 -1.74437 -2.81971 -0.67466 1.38910 3.13941 0.00246 0.00830 -3.12864 0.00025 -3.13584 3.13273 -0.00336 -3.13620 0.00011 0.00074 3.13705 -0.00209 -3.13839 3.13405 -0.00225 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00005 -0.00009 -0.00003 0.00001 -0.00001 0.00012 -0.00004 0.00000 -0.00003 -0.00002 -0.00002 -0.00004 -0.00001 -0.00005 -0.00001 -0.00004 -0.00001 -0.00001 -0.00003 0.00001 -0.00006 -0.00002 0.00003 0.00008 -0.00017 -0.00014 0.00012 0.00008 -0.00009 0.00017 -0.00006 0.00003 -0.00015 0.00010 0.00002 -0.00004 0.00002 0.00001 -0.00003 0.00002 -0.00004 0.00005 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00006 0.00001 0.00000 0.00000 -0.00002 -0.00023 0.00010 -0.00006 0.00020 0.00002 -0.00004 0.00001 0.00003 0.00219 0.00208 0.00189 0.00230 0.00219 0.00200 0.00225 0.00215 0.00196 -0.00020 -0.00012 -0.00017 -0.00009 -0.00009 -0.00001 0.00108 0.00087 0.00127 0.00105 0.00133 0.00111 0.00004 0.00007 -0.00004 0.00000 -0.00001 -0.00003 0.00007 0.00005 -0.00159 -0.00184 -0.00189 -0.00138 -0.00163 -0.00168 0.00001 -0.00002 -0.00002 -0.00006 -0.00003 -0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00006 0.00004 -0.00003 -0.00002 -0.00003 -0.00001 0.00009 0.00008 0.00009 0.00001 0.00000 -0.00001 -0.00010 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00003 0.00001 -0.00002 -0.00006 0.00003 0.00001 -0.00001 0.00011 -0.00005 0.00005 -0.00011 0.00000 -0.00001 0.00002 -0.00002 -0.00006 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00012 -0.00005 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00019 0.00005 0.00001 0.00024 0.00009 0.00006 0.00024 0.00009 0.00006 0.00033 0.00020 0.00033 0.00020 0.00032 0.00019 0.00093 0.00093 0.00111 0.00110 0.00108 0.00107 0.00001 -0.00007 0.00013 0.00005 -0.00002 0.00006 -0.00015 -0.00007 0.00034 0.00043 0.00044 0.00035 0.00044 0.00045 -0.00010 0.00000 -0.00002 0.00008 0.00003 0.00007 -0.00005 -0.00001 -0.00002 0.00007 -0.00012 -0.00003 0.00010 0.00001 0.00007 -0.00002 0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00006 0.00004 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00004 0.00003 -0.00004 -0.00002 0.00007 0.00009 -0.00019 -0.00020 0.00016 0.00008 -0.00010 0.00028 -0.00011 0.00008 -0.00025 0.00010 0.00002 -0.00002 0.00000 -0.00005 -0.00001 0.00006 -0.00003 0.00005 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00004 0.00006 0.00001 0.00000 0.00000 -0.00007 -0.00011 0.00005 -0.00002 0.00018 0.00000 -0.00004 0.00001 0.00003 0.00239 0.00213 0.00191 0.00253 0.00228 0.00206 0.00249 0.00224 0.00201 0.00013 0.00008 0.00015 0.00010 0.00023 0.00018 0.00201 0.00179 0.00237 0.00216 0.00240 0.00219 0.00005 0.00000 0.00009 0.00005 -0.00004 0.00003 -0.00008 -0.00002 -0.00125 -0.00141 -0.00145 -0.00103 -0.00119 -0.00123 -0.00009 -0.00002 -0.00004 0.00002 0.00000 0.00003 -0.00006 -0.00003 0.00000 0.00008 -0.00006 0.00001 0.00007 0.00000 0.00004 -0.00004 3.72204 2.38048 2.92536 2.87406 2.08944 2.08668 2.89514 2.09585 2.09925 2.68416 2.68008 2.88218 2.66025 2.06980 2.66964 2.07196 2.66374 2.67303 2.07004 2.08108 2.08774 2.09378 2.06649 1.95054 1.89566 1.89444 1.93297 1.93347 1.85359 1.98289 1.93914 1.92168 1.90126 1.87883 1.83310 2.09673 2.11498 2.07113 2.12665 2.12461 2.03189 2.08942 2.09510 2.09862 2.10843 2.08332 2.09139 2.07491 2.07775 2.13051 2.10606 2.09723 2.07988 1.92567 1.94906 1.90589 1.92294 1.88937 1.86904 2.06081 2.11021 2.11216 -3.09721 1.03485 -0.98849 1.04835 -1.10278 -3.12612 -0.95980 -3.11092 1.14892 -1.43491 1.67790 0.68124 -2.48914 2.73334 -0.43704 0.17249 -2.96118 2.34421 -0.78947 -1.96013 1.18937 3.10938 -0.04273 -0.00415 3.12693 -3.11037 0.04036 0.00285 -3.12960 0.32876 2.47365 -1.74582 -2.82074 -0.67585 1.38787 3.13932 0.00244 0.00826 -3.12862 0.00025 -3.13580 3.13267 -0.00339 -3.13620 0.00019 0.00068 3.13706 -0.00202 -3.13840 3.13409 -0.00229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000006 0.011223 0.001626 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.047587e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 11 11 12 9 6 4 5 13 14 6 15 16 7 8 11 9 17 10 18 12 12 19 20 21 22 23 1.9696 1.2597 1.548 1.5209 1.1057 1.1042 1.532 1.1091 1.1109 1.4204 1.4182 1.5252 1.4078 1.0953 1.4127 1.0964 1.4096 1.4145 1.0954 1.1013 1.1048 1.108 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 13 3 3 3 6 6 15 3 3 7 2 2 4 5 5 9 5 5 10 1 1 7 8 8 12 6 6 6 20 20 21 9 9 10 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 8 8 4 11 11 9 17 17 10 18 18 7 12 12 12 19 19 20 21 22 21 22 22 10 23 23 111.7536 108.6084 108.5543 110.7625 110.7708 106.1984 113.617 111.0885 110.1108 108.9293 107.6633 105.0228 120.133 121.1803 118.6668 121.8512 121.7319 116.4152 119.7171 120.0375 120.2427 120.8039 119.3667 119.8274 118.8846 119.049 122.0658 120.6681 120.1624 119.1687 110.3372 111.6791 109.1968 110.1777 108.2429 107.0883 118.0779 120.9055 121.0159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 13 13 13 14 14 14 4 4 13 13 14 14 3 3 15 15 16 16 3 3 8 8 3 3 7 7 2 2 2 4 4 4 5 5 17 17 5 5 18 18 1 1 7 7 8 8 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 6 15 16 6 15 16 6 15 16 7 8 7 8 7 8 2 11 2 11 2 11 9 17 9 17 10 18 10 18 20 21 22 20 21 22 1 12 1 12 12 19 12 19 10 23 10 23 9 23 9 -177.5938 59.1703 -56.7458 59.9208 -63.3151 -179.2311 -55.1352 -178.3711 65.7128 -82.2221 96.1316 39.0234 -142.6229 156.5958 -25.0505 9.7679 -169.7661 134.1774 -45.3565 -112.4452 68.0209 178.1516 -2.4481 -0.2432 179.1571 -178.209 2.3108 0.1683 -179.3119 18.9082 141.8104 -99.9449 -161.5573 -38.6551 79.5896 179.8748 0.141 0.4757 -179.258 0.0145 -179.6702 179.4923 -0.1924 -179.6909 0.0061 0.0424 179.7395 -0.12 -179.8167 179.5678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.0103999999999 AuxInfo=1/0/N:11,10,8,12,4,3,7,6,5,9,1,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1/rA:23BrO1CCC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s5;s1s7;s8;s6;s9s10;s3;s3;s4;s4;s7;s8;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.974665 0.000000 5.375111 2.781570 0.000000 5.944020 2.397506 1.532964 0.000000 4.178892 4.254726 1.502934 2.500054 0.000000 7.345286 1.209469 2.524191 1.515885 3.847519 0.000000 2.864448 5.195919 2.518001 3.276594 1.404764 4.666404 0.000000 4.691641 5.000904 2.522904 3.386782 1.403648 4.668612 2.427641 0.000000 1.916307 6.521013 3.791418 4.503007 2.412021 5.959177 1.394157 2.775337 0.000000 4.171477 6.377619 3.807415 4.594772 2.429320 5.970842 2.803195 1.397279 2.402405 0.000000 8.137750 2.377053 3.884062 2.548308 5.045776 1.503072 5.688513 5.858670 6.920570 7.068850 0.000000 2.866200 7.047468 4.318633 5.067339 2.815711 6.536004 2.439981 2.427979 1.395670 1.399217 7.548421 0.000000 5.393642 2.866128 1.110838 2.178354 2.163581 2.806893 2.708343 3.366042 4.064292 4.535247 4.134847 4.828867 0.000000 6.255553 2.549661 1.113056 2.175035 2.170361 2.700226 3.409297 2.672885 4.555028 4.051336 4.173834 4.835899 1.754667 0.000000 5.419750 3.188552 2.180540 1.108600 2.781932 2.169528 3.069322 3.857875 4.260184 4.864488 2.720811 5.043828 2.520274 3.096876 0.000000 6.155343 3.044913 2.179631 1.110997 2.696419 2.151061 3.601143 3.159430 4.602633 4.282249 2.881979 4.908444 3.099534 2.587030 1.761691 0.000000 2.975302 5.095468 2.725874 3.313233 2.167481 4.546013 1.089953 3.417272 2.165670 3.893138 5.459987 3.426625 2.538768 3.744894 2.856026 3.893786 0.000000 5.780949 4.732047 2.730631 3.501050 2.163813 4.546280 3.415513 1.089316 3.864645 2.156630 5.767521 3.412021 3.679011 2.457194 4.224707 3.134082 4.318775 0.000000 5.023149 7.086616 4.680029 5.420966 3.415934 6.729185 3.893275 2.158540 3.392427 1.090084 7.813872 2.156976 5.472317 4.743978 5.783314 4.966792 4.983217 2.481772 0.000000 9.192786 2.547622 4.680162 3.486516 5.952024 2.157849 6.679569 6.705379 7.940810 7.970924 1.101238 8.534808 4.866914 4.775114 3.785272 3.789856 6.447306 6.491088 8.667699 0.000000 8.176072 3.175044 4.247151 2.762371 5.183896 2.176893 5.836000 5.830597 6.937853 6.942798 1.095963 7.448671 4.717591 4.563060 2.878230 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4 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21272 0.78963 1.23294 1.09113 1.34970 0.41813 0.29643 0.54591 0.02417 0.01455 0.02122 1.13246 0.85921 0.97599 0.84277 1.32301 0.97537 1.10422 0.39991 0.32807 0.23386 1.17422 0.81419 0.71945 0.69710 0.86463 0.94349 0.88354 0.07014 0.28563 0.11766 1.17426 0.81413 0.72927 0.63073 0.87071 0.92110 0.89541 0.08082 0.24351 0.14415 1.17440 0.81392 0.75971 0.37351 0.90564 0.92091 0.76349 -0.13741 -0.26689 0.17102 1.17461 0.81393 0.79685 0.30822 0.93419 0.68529 0.85520 0.05217 0.12907 0.01388 1.17433 0.81396 0.75134 0.53074 0.89957 0.94569 0.79534 0.02708 0.20308 0.21507 1.17435 0.81403 0.75145 0.54305 0.91806 0.93134 0.78302 0.12509 0.15463 0.23978 1.17448 0.81395 0.74879 0.65867 0.89102 0.83724 0.82832 0.02832 -0.03004 0.25765 1.17439 0.81411 0.75776 0.50305 0.91558 0.93796 0.76512 0.00063 0.11987 0.22388 1.17417 0.81426 0.72865 0.70594 0.92040 0.92235 0.91176 0.21126 0.21721 0.18857 1.17435 0.81408 0.75404 0.51877 0.94100 0.90005 0.79150 0.16720 -0.06780 0.21793 0.50976 0.26074 0.50662 0.24985 0.50846 0.24832 0.50542 0.23976 0.51528 0.22664 0.51845 0.23386 0.51772 0.24658 0.50621 0.23739 0.50930 0.25167 0.50567 0.25052 0.51450 0.23258 0.6835 -0.6725 -2.3111 2.5021 -87.0323 -75.8447 -83.9406 9.3571 -8.9327 1.5704 -4.7598 6.4278 -1.6680 9.3571 -8.9327 1.5704 63.5716 -59.6134 23.5391 28.6769 -21.1238 -37.8628 31.2308 -15.5460 8.1586 -1.0094 -4039.8741 -797.2305 -285.5829 342.4642 -162.1807 237.3941 58.7414 -46.4492 66.1384 -777.1292 -753.3146 -195.3923 36.5284 -5.1073 75.8321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.0103999999999 AuxInfo=1/0/N:11,10,8,12,4,3,7,6,5,9,1,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1/rA:23BrO1CCC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s5;s1s7;s8;s6;s9s10;s3;s3;s4;s4;s7;s8;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.057282 0.000000 5.461621 2.846157 0.000000 6.022313 2.443514 1.548029 0.000000 4.258467 4.349046 1.520895 2.540603 0.000000 7.409920 1.259683 2.577549 1.532030 3.918696 0.000000 2.922302 5.255844 2.549440 3.313807 1.420406 4.710799 0.000000 4.768266 5.166977 2.560862 3.451779 1.418239 4.788956 2.441659 0.000000 1.969605 6.609848 3.839819 4.553244 2.445772 6.020208 1.407759 2.798696 0.000000 4.243991 6.549907 3.860242 4.665561 2.461559 6.091384 2.823281 1.412726 2.421727 0.000000 8.205651 2.435971 3.962798 2.598525 5.135623 1.525190 5.752713 5.985621 6.990096 7.190920 0.000000 2.926177 7.190879 4.381016 5.137158 2.860498 6.635902 2.464908 2.456656 1.409607 1.414507 7.649713 0.000000 5.476361 2.850616 1.105677 2.170545 2.174373 2.813768 2.738611 3.397371 4.112774 4.585354 4.184583 4.890701 0.000000 6.344120 2.668497 1.104231 2.168774 2.173383 2.775293 3.434609 2.696986 4.599649 4.095502 4.258659 4.893036 1.767211 0.000000 5.468814 3.216560 2.205005 1.109107 2.805693 2.163254 3.091166 3.888050 4.280201 4.893222 2.749390 5.072746 2.546483 3.100868 0.000000 6.298658 3.090385 2.193841 1.110854 2.772326 2.147994 3.686691 3.258184 4.709187 4.396866 2.897280 5.031751 3.095684 2.547598 1.761482 0.000000 3.013119 5.112824 2.757152 3.347394 2.185123 4.566517 1.095299 3.438685 2.175932 3.918468 5.510117 3.451781 2.568524 3.773494 2.893390 3.973733 0.000000 5.864657 4.936636 2.765402 3.576259 2.176861 4.697224 3.435607 1.096438 3.895097 2.176889 5.924326 3.446683 3.705293 2.474369 4.266272 3.228161 4.346668 0.000000 5.096657 7.289357 4.738881 5.501660 3.452716 6.870936 3.918687 2.179649 3.415068 1.095422 7.954201 2.170520 5.528129 4.795297 5.817848 5.087707 5.013844 2.508485 0.000000 9.265300 2.593867 4.743241 3.513194 6.026180 2.169453 6.740048 6.809900 8.005904 8.073441 1.101278 8.624256 4.916347 4.843410 3.811564 3.758061 6.502781 6.619474 8.785419 0.000000 8.153700 3.266363 4.266060 2.752093 5.205772 2.188976 5.818702 5.897529 6.921829 6.997183 1.104771 7.469658 4.707734 4.596908 2.808445 2.650139 5.700858 5.832835 7.692147 1.809051 0.000000 8.001551 3.023728 4.317235 3.011492 5.421665 2.159909 5.782328 6.447353 7.021352 7.583051 1.108002 7.851609 4.326358 4.815623 2.780131 3.521546 5.345612 6.551531 8.436722 1.790098 1.779768 0.000000 3.030680 8.281067 5.474514 6.192081 3.954028 7.702618 3.454469 3.451784 2.183191 2.188784 8.668339 1.093551 5.963532 5.968551 6.072900 6.033673 4.351628 4.354834 2.511952 9.657562 8.432696 8.848515 0.000000 1.2745637 0.2420718 0.2140206 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= 141 141 141 141 141 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4371 NPrTT= 21798 LenC2= 4105 LenP2D= 14169. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 1.00D-03 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 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= 141 141 141 141 141 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -475.385802498379 -475.416894576824 -0.031092078445 -475.583102406988 -0.166207830164 -475.571736510744 0.011365896243 -475.631528437407 -0.059791926663 -475.636356522233 -0.004828084825 -475.636743732884 -0.000387210651 -475.636788665466 -0.000044932583 -475.636789497044 -0.000000831578 -475.636789600977 -0.000000103933 -475.636789621637 -0.000000020660 -475.636789623475 -0.000000001838 -475.636789623666 -0.000000000191 -475.636789623666 0.000000000000 -475.636789623673 -0.000000000006 -475.636789624 15 4.649254595374e+02 -2.317921574579e+03 7.691108512772e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=54583535. IVT= 81659 IEndB= 81659 NGot= 939524096 MDV= 886433482 LenX= 886433482 LenY= 886412592 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.68902867e-01 -2.64596903e-01 -9.09255671e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.010941649 0.015421186 -0.002361130 0.024714669 -0.023574454 0.067687333 0.003303170 -0.003040441 0.012197555 -0.007207232 0.001089218 -0.000508262 0.006665972 -0.000440752 0.006700683 -0.019881506 0.020373670 -0.060573368 0.002885287 0.003568147 0.000311830 0.002809427 -0.005353448 -0.000050687 0.000158419 0.000036278 -0.000660726 -0.003328850 -0.009602424 -0.001960729 0.017354151 0.002015604 -0.007028456 -0.010345295 -0.003403733 -0.002803304 0.000188403 -0.000113179 -0.003735392 -0.001522687 0.002660745 -0.004803852 0.002130646 -0.000144291 -0.000833314 0.001405470 0.000082995 0.000437784 0.000808367 0.003237478 0.000966960 0.003147796 -0.003187765 0.001394705 -0.002152543 -0.003018341 -0.000547178 0.000726043 -0.001029295 0.002497679 -0.004732404 -0.001617301 -0.005166715 -0.003317570 0.005400777 -0.000520560 -0.002868086 0.000639325 -0.000640855 0.067687333 0.013055099 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -475.644257902319 -475.644387752461 -0.000129850142 -475.644387923365 -0.000000170905 -475.644387966457 -0.000000043092 -475.644388085127 -0.000000118670 -475.644388088616 -0.000000003489 -475.644388089073 -0.000000000457 -475.644388089129 -0.000000000056 -475.644388089129 0.000000000001 -475.644388089 9 4.643422686137e+02 -2.300421523778e+03 7.607176640882e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=54583535. IVT= 81659 IEndB= 81659 NGot= 939524096 MDV= 886433482 LenX= 886433482 LenY= 886412592 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21412 0.78405 1.23640 1.07544 1.34890 0.43430 0.29974 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0.51520 0.24321 0.51485 0.25188 0.50506 0.23670 0.50651 0.26018 0.50152 0.25622 0.51219 0.23552 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 Br O C C C C C C C C C C H H H H H H H H H H H -0.006511 -0.211529 -0.555377 -0.493627 0.504757 0.236649 -0.348704 -0.423365 -0.192002 -0.211639 -0.766584 -0.213211 0.230925 0.240372 0.243526 0.251115 0.254249 0.241584 0.233273 0.258239 0.233311 0.242265 0.252285 0.00000 2.34349758e-01 -3.70782344e-01 -9.73957078e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5957 -0.9424 -2.4756 2.7150 -87.7150 -75.8320 -84.5566 9.2701 -9.8000 1.1524 -5.0138 6.8692 -1.8554 9.2701 -9.8000 1.1524 60.3931 -64.6209 23.2034 29.7153 -26.1841 -42.8112 30.4474 -17.1405 8.6814 -2.8060 -4142.5131 -831.7569 -301.2575 337.6195 -187.5145 236.1469 63.7948 -57.1046 72.2285 -795.7489 -779.2239 -204.3185 33.5027 -7.3475 74.5535 0 -475.6443881 6.358E-9 9.511E-6 -3.727638,5.1070552,-1.3794171,6.8920864,-7.2860775,0.8567986 C01 [X(C10H11Br1O1)] 0.2343498 -0.3707823 -0.9739571 @ -0.000000385 0.000002872 -0.000001412 0.000005665 -0.000013885 0.000013924 -0.000000685 -0.000015711 0.000006218 -0.000003080 0.000036509 0.000006572 -0.000004169 0.000003798 0.000008343 -0.000015673 -0.000003539 -0.000035561 0.000000747 0.000007362 -0.000006189 -0.000005647 0.000001139 -0.000000888 0.000016162 -0.000017736 0.000000650 0.000005811 0.000006711 0.000003155 0.000006202 0.000009352 0.000006597 -0.000008645 0.000008542 0.000003971 -0.000014195 0.000006174 0.000000628 0.000012420 0.000005282 -0.000005079 0.000013154 -0.000011161 -0.000006713 0.000002775 -0.000016681 0.000003300 -0.000002512 -0.000001158 -0.000002988 -0.000002515 0.000004893 0.000002814 -0.000000773 0.000002582 0.000003399 -0.000007520 -0.000006947 0.000002078 0.000000356 -0.000003513 -0.000003404 -0.000001356 -0.000008172 -0.000000869 0.000003862 0.000003287 0.000001455 216.0103999999999 AuxInfo=1/0/N:11,10,8,12,4,3,7,6,5,9,1,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1/rA:23BrO1CCC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s5;s1s7;s8;s6;s9s10;s3;s3;s4;s4;s7;s8;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000260436 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H11BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.0103999999999 0 1 AuxInfo=1/0/N:11,10,8,12,4,3,7,6,5,9,1,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1/rA:23BrO1CCC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s5;s1s7;s8;s6;s9s10;s3;s3;s4;s4;s7;s8;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16520.inp" -scrdir="/scratch/" chk=000260436-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 000260436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 3 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 (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| 0.000132 0.000036 0.059920 0.015382 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.284130e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 599.7171873319 143 327 143 43 43 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 23 23 23 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 0 216.0103999999999 AuxInfo=1/0/N:11,10,8,12,4,3,7,6,5,9,1,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1/rA:23BrO1CCC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s5;s1s7;s8;s6;s9s10;s3;s3;s4;s4;s7;s8;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.057283 0.000000 5.461621 2.846158 0.000000 6.022313 2.443514 1.548029 0.000000 4.258466 4.349046 1.520894 2.540603 0.000000 7.409920 1.259682 2.577548 1.532030 3.918695 0.000000 2.922301 5.255845 2.549440 3.313807 1.420406 4.710799 0.000000 4.768267 5.166978 2.560862 3.451779 1.418240 4.788955 2.441660 0.000000 1.969605 6.609849 3.839819 4.553244 2.445772 6.020208 1.407758 2.798697 0.000000 4.243990 6.549907 3.860241 4.665561 2.461559 6.091383 2.823281 1.412726 2.421727 0.000000 8.205651 2.435971 3.962798 2.598524 5.135623 1.525190 5.752713 5.985621 6.990096 7.190920 0.000000 2.926176 7.190880 4.381016 5.137158 2.860499 6.635903 2.464908 2.456657 1.409607 1.414507 7.649713 0.000000 5.476360 2.850616 1.105677 2.170545 2.174372 2.813767 2.738612 3.397371 4.112774 4.585354 4.184582 4.890701 0.000000 6.344120 2.668497 1.104232 2.168774 2.173384 2.775292 3.434610 2.696986 4.599650 4.095502 4.258659 4.893037 1.767212 0.000000 5.468814 3.216560 2.205005 1.109107 2.805692 2.163254 3.091166 3.888051 4.280201 4.893222 2.749389 5.072747 2.546483 3.100869 0.000000 6.298657 3.090385 2.193840 1.110854 2.772326 2.147994 3.686692 3.258184 4.709187 4.396865 2.897280 5.031751 3.095683 2.547597 1.761483 0.000000 3.013119 5.112824 2.757152 3.347394 2.185123 4.566517 1.095299 3.438686 2.175932 3.918467 5.510117 3.451782 2.568524 3.773494 2.893390 3.973732 0.000000 5.864657 4.936635 2.765401 3.576258 2.176861 4.697223 3.435607 1.096438 3.895097 2.176889 5.924325 3.446684 3.705292 2.474368 4.266272 3.228160 4.346668 0.000000 5.096657 7.289357 4.738880 5.501660 3.452717 6.870935 3.918687 2.179649 3.415069 1.095422 7.954201 2.170521 5.528130 4.795297 5.817849 5.087707 5.013844 2.508486 0.000000 9.265300 2.593867 4.743241 3.513194 6.026180 2.169454 6.740048 6.809900 8.005903 8.073441 1.101279 8.624256 4.916347 4.843410 3.811564 3.758061 6.502781 6.619473 8.785419 0.000000 8.153700 3.266363 4.266060 2.752094 5.205771 2.188977 5.818703 5.897529 6.921829 6.997183 1.104771 7.469658 4.707733 4.596908 2.808446 2.650140 5.700858 5.832835 7.692147 1.809051 0.000000 8.001550 3.023728 4.317235 3.011492 5.421664 2.159909 5.782328 6.447352 7.021351 7.583050 1.108002 7.851609 4.326357 4.815623 2.780131 3.521546 5.345612 6.551530 8.436721 1.790099 1.779768 0.000000 3.030679 8.281068 5.474514 6.192081 3.954029 7.702619 3.454470 3.451785 2.183191 2.188785 8.668339 1.093551 5.963532 5.968551 6.072901 6.033674 4.351629 4.354835 2.511952 9.657563 8.432696 8.848515 0.000000 C10H11BrO 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 0 216.0103999999999 AuxInfo=1/0/N:11,10,8,12,4,3,7,6,5,9,1,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1/rA:23BrO1CCC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s5;s1s7;s8;s6;s9s10;s3;s3;s4;s4;s7;s8;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.2745637 0.2420718 0.2140206 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= 4371 NPrTT= 21798 LenC2= 4105 LenP2D= 14169. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 1.00D-03 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 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= 141 141 141 141 141 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -475.401846970693 -475.399858216470 0.001988754223 -475.573429208092 -0.173570991622 -475.572740191388 0.000689016704 -475.629181826566 -0.056441635179 -475.643724029676 -0.014542203109 -475.644335901087 -0.000611871411 -475.644438679409 -0.000102778322 -475.644440861697 -0.000002182288 -475.644441014987 -0.000000153289 -475.644441054506 -0.000000039519 -475.644441057529 -0.000000003023 -475.644441057725 -0.000000000197 -475.644441057752 -0.000000000027 -475.644441057761 -0.000000000009 -475.644441058 15 4.643422553513e+02 -2.300421486234e+03 7.607176024930e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=54583771. IVT= 81895 IEndB= 81895 NGot= 939524096 MDV= 886433246 LenX= 886433246 LenY= 886412356 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523719 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=54508859. 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 71 vectors produced by pass 0 Test12= 5.97D-15 1.39D-09 XBig12= 2.54D+02 6.96D+00. AX will form 71 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.97D-15 1.39D-09 XBig12= 5.65D+01 1.66D+00. 69 vectors produced by pass 2 Test12= 5.97D-15 1.39D-09 XBig12= 4.49D-01 1.45D-01. 69 vectors produced by pass 3 Test12= 5.97D-15 1.39D-09 XBig12= 2.46D-04 1.88D-03. 44 vectors produced by pass 4 Test12= 5.97D-15 1.39D-09 XBig12= 2.81D-08 2.37D-05. 3 vectors produced by pass 5 Test12= 5.97D-15 1.39D-09 XBig12= 3.31D-12 1.53D-07. 2 vectors produced by pass 6 Test12= 5.97D-15 1.39D-09 XBig12= 7.11D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 327 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.758 10.285 126.210 -10.227 5.921 77.168 266.585 34.295 237.960 -36.584 17.399 137.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT861.800S 2018-02-19T17:08:47.000+01:00 -18.76362 -9.99989 -9.96702 -9.93150 -9.92363 -9.92291 -9.92228 -9.91986 -9.91696 -9.91094 -9.90809 -0.95917 -0.80468 -0.75625 -0.73150 -0.69866 -0.67687 -0.66425 -0.59996 -0.55700 -0.53162 -0.48115 -0.47107 -0.44280 -0.42768 -0.41784 -0.40727 -0.39679 -0.38218 -0.38088 -0.37226 -0.35746 -0.34449 -0.33215 -0.32959 -0.31384 -0.31208 -0.30537 -0.27728 -0.25579 -0.23731 -0.22206 -0.20675 -0.07125 -0.05326 -0.05051 -0.04870 0.04100 0.04775 0.05541 0.07379 0.08190 0.08481 0.10475 0.11045 0.12445 0.13245 0.13852 0.14129 0.14755 0.15519 0.16725 0.16914 0.18355 0.18496 0.20844 0.21560 0.22069 0.23968 0.24710 0.25021 0.26826 0.26950 0.28463 0.29656 0.31160 0.32277 0.32748 0.33864 0.34469 0.35324 0.35495 0.37075 0.38071 0.38863 0.39835 0.40005 0.41542 0.41956 0.42721 0.44123 0.44713 0.45269 0.45624 0.48465 0.50297 0.50883 0.52332 0.55039 0.57218 0.60379 0.62312 0.63279 0.63370 0.67644 0.71157 0.73880 0.77059 0.79439 0.81335 0.86028 0.88957 0.90130 0.92357 0.93206 0.95315 0.97840 1.01852 1.04038 1.05978 1.07743 1.09623 1.12179 1.16270 1.18588 1.22206 1.27490 1.28911 1.38136 1.46215 1.61779 7.50649 22.29706 22.41045 22.51533 22.53550 22.60286 22.60560 22.64371 22.66647 22.67285 22.76580 41.51385 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 Br O C C C C C C C C C C H H H H H H H H H H H -0.006532 -0.211564 -0.555246 -0.493682 0.504667 0.236694 -0.348790 -0.423310 -0.191918 -0.211611 -0.766566 -0.213220 0.230885 0.240363 0.243526 0.251124 0.254276 0.241579 0.233256 0.258232 0.233306 0.242259 0.252273 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O C C C C C C C C C C -0.006532 -0.211564 -0.083999 0.000968 0.504667 0.236694 -0.094514 -0.181731 -0.191918 0.021645 -0.032769 0.039053 0.00000 2.68759037e-01 1.16017445e-01 1.02719618e+00 1.66757872e+02 1.02851482e+01 1.26210268e+02 -1.02266785e+01 5.92136277e+00 7.71678564e+01 -9.7474 -6.2721 -0.0005 0.0001 0.0002 4.5431 13.0052 27.6319 67.7704 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 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 10.8339 27.6064 67.7474 74.1621 92.4044 158.7337 163.9317 200.7638 248.1784 294.5689 356.2426 381.3971 439.8767 464.2047 514.1144 564.0486 600.6075 655.9321 696.5128 741.9169 785.7496 811.9845 853.3904 899.2068 909.4403 913.2239 950.6460 981.7269 982.6741 1031.6727 1052.5378 1066.0072 1096.3305 1149.5491 1168.4519 1179.0331 1213.8389 1263.2790 1280.1921 1296.9235 1346.8955 1369.4743 1372.6535 1416.2985 1430.6188 1442.8574 1455.9063 1462.1053 1472.4567 1569.7776 1603.3406 1635.1034 2966.0384 2981.2691 3010.0445 3013.9283 3067.8999 3073.4577 3120.2062 3127.7322 3145.8990 3150.3720 3174.9858 3.9361 6.7838 3.8671 1.3833 1.4665 5.2012 5.2844 4.4569 4.5906 8.8529 2.7751 2.8994 3.0588 2.0553 4.9417 4.7706 4.8159 6.8190 2.3104 1.2791 1.4636 4.3498 2.3819 1.4984 1.4872 1.4261 2.0983 1.4806 4.1916 1.6903 3.3630 2.2105 1.5879 1.2984 2.0624 1.0878 2.1144 1.2421 1.5420 1.3100 1.6842 1.2360 7.8868 2.5042 1.0882 1.0667 1.0586 2.4688 1.0958 6.3974 6.7312 7.7683 1.0606 1.0388 1.0699 1.0878 1.0948 1.1018 1.1007 1.0877 1.0923 1.0935 1.0973 0.0003 0.0030 0.0105 0.0045 0.0074 0.0772 0.0837 0.1058 0.1666 0.4526 0.2075 0.2485 0.3487 0.2609 0.7696 0.8942 1.0236 1.7286 0.6604 0.4148 0.5324 1.6897 1.0220 0.7138 0.7247 0.7007 1.1172 0.8407 2.3848 1.0600 2.1951 1.4800 1.1245 1.0109 1.6590 0.8910 1.8355 1.1679 1.4890 1.2982 1.8002 1.3657 8.7554 2.9596 1.3122 1.3084 1.3220 3.1095 1.3998 9.2882 10.1951 12.2367 5.4975 5.4398 5.7112 5.8221 6.0708 6.1319 6.3135 6.2691 6.3691 6.3941 6.5173 2.2996 5.1136 1.0692 0.5333 0.3032 3.7458 1.0846 4.0804 0.3690 4.6544 0.4153 1.3991 9.9688 1.1922 11.8049 0.5807 1.1004 21.3241 27.9271 1.7594 49.3103 24.5653 8.7032 8.2976 10.3952 0.1900 9.8357 1.2129 6.6159 2.0649 10.5383 20.1149 1.9736 1.9457 55.6184 0.5601 13.3447 14.0312 54.4098 8.7704 37.9063 58.7881 1.4563 20.9723 22.5188 21.3475 17.3825 42.8129 10.9290 58.3040 42.4839 111.4188 12.0902 5.3109 14.3008 6.5218 11.3317 16.6230 14.7115 6.8399 8.9340 11.0810 7.6113 35 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.07 -0.04 0.04 0.01 0.08 0.10 0.02 0.13 0.03 -0.07 -0.06 -0.02 0.00 0.10 0.00 -0.06 -0.06 0.00 0.03 0.06 0.03 -0.06 0.11 -0.07 0.02 0.02 -0.01 -0.08 0.08 -0.10 -0.15 -0.24 -0.09 -0.04 0.03 -0.08 0.06 0.26 -0.07 0.05 0.17 0.20 -0.12 -0.09 -0.18 -0.09 -0.18 0.07 0.08 0.05 0.07 -0.09 0.14 -0.09 -0.12 0.08 -0.15 -0.14 -0.27 -0.02 -0.20 -0.38 -0.06 -0.19 -0.21 -0.26 -0.06 0.01 -0.10 -0.08 0.04 0.03 0.16 0.41 0.20 -0.01 -0.17 -0.06 0.00 -0.14 -0.05 0.00 -0.13 -0.05 0.08 0.09 0.03 -0.04 -0.08 -0.03 0.06 -0.11 -0.07 -0.02 -0.02 -0.01 0.08 -0.05 -0.06 0.05 -0.07 -0.09 0.04 0.00 -0.03 -0.05 -0.21 -0.03 0.01 -0.20 -0.10 0.10 -0.22 -0.11 -0.13 -0.17 -0.02 -0.08 -0.10 -0.01 0.09 -0.14 -0.09 0.13 -0.03 -0.07 0.06 0.08 0.06 -0.10 -0.34 -0.06 0.18 -0.06 -0.37 0.06 0.04 -0.02 -0.03 0.01 -0.02 -0.05 0.03 -0.07 0.02 -0.02 0.18 0.10 -0.03 0.13 0.01 -0.03 0.17 0.07 -0.01 -0.03 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