Gaussian 09 GINC-KIMIK2080 CBGUSER 000100667 EM64L-G09RevD.01 25-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 253.99389999999988 0 1 AuxInfo=1/0/N:11,12,9,10,14,8,7,13,1,6,3,4,5,2/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:20BrOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s2;s6;s7;s7;s8s9;s8s10;s2s3;s1s13;s9;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25280.inp" -scrdir="/scratch/" chk=000100667.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100667 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 3 4 5 6 7 7 8 8 9 9 10 10 11 12 13 14 14 14 7 13 13 6 6 8 9 10 11 12 11 15 12 16 17 18 14 19 20 1.9393 1.3612 1.4109 1.2229 1.2542 1.2543 1.42 1.3949 1.395 1.3948 1.3949 1.3949 1.0868 1.3949 1.0867 1.087 1.087 1.5042 1.0917 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 5 2 2 9 6 6 11 7 7 11 7 7 12 8 8 9 8 8 10 2 2 3 1 1 1 13 13 19 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 5 8 8 9 10 10 11 12 12 11 15 15 12 16 16 9 17 17 10 18 18 3 14 14 13 19 20 19 20 20 114.4141 122.5347 118.7413 118.724 119.9826 120.0248 119.9926 120.0431 119.9481 120.0088 120.0127 120.3408 119.6465 119.9946 120.3462 119.6591 119.9899 122.0563 117.9538 120.0013 122.0761 117.9225 124.6859 108.5671 126.7469 109.5213 106.9661 107.2037 110.6111 110.5741 111.8197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 4 4 5 5 2 2 10 10 2 2 9 9 6 6 12 12 6 6 11 11 7 7 15 15 7 7 16 16 2 2 2 3 3 3 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 7 7 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 14 9 10 3 14 11 12 11 12 11 15 11 15 12 16 12 16 9 17 9 17 10 18 10 18 8 17 8 17 8 18 8 18 1 19 20 1 19 20 89.9953 -90.0231 -0.0737 -179.9982 0.0004 179.961 179.9559 -0.0836 179.9902 0.0155 0.0085 -179.9662 -179.9844 -0.0177 -0.0028 179.964 179.9583 -0.0338 -0.0022 -179.9943 -179.9526 0.0296 0.008 179.9902 -0.006 179.9864 179.9689 -0.0387 -0.0055 -179.9884 -179.9725 0.0446 177.6683 60.0154 -64.4099 -2.2542 -119.9072 115.6676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 23517 LenC2= 4170 LenP2D= 14458. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 4.90D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00536 0.01417 0.01454 0.01944 0.02149 0.02155 0.02157 0.02176 0.02202 0.02243 0.02403 0.03023 0.04394 0.07199 0.07763 0.10262 0.11817 0.15415 0.15632 0.15864 0.16103 0.16338 0.17443 0.18197 0.21459 0.22180 0.22674 0.23239 0.23819 0.24998 0.25020 0.26251 0.26710 0.30544 0.34058 0.34638 0.34827 0.35028 0.35168 0.35192 0.35658 0.36583 0.41951 0.42396 0.43807 0.46177 0.46818 0.49441 0.49921 0.64056 0.66256 0.81689 1.07866 RFO step: Lambda=-9.10879378D-08. 1 2 3 0.00116467 0.00000121 0.00000000 0.00000114 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 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 3.77105 2.69106 2.68182 2.34032 2.43974 2.44104 2.80159 2.67843 2.67541 2.66567 2.67098 2.66291 2.05934 2.65289 2.06603 2.06560 2.06476 2.87741 2.07621 2.08314 2.18449 2.16713 2.05921 2.05685 2.18906 1.97069 2.12340 2.07984 2.07576 2.12759 2.06705 2.11055 2.10558 2.08916 2.07717 2.11685 2.08875 2.08383 2.11060 2.07042 2.08791 2.12486 2.19112 1.85094 2.24075 1.96153 1.88168 1.86025 1.93184 1.91395 1.91275 0.05998 -3.08865 -0.04436 3.06971 -0.00045 3.14133 3.14146 0.00005 3.13582 -0.00560 0.00185 -3.13957 -3.13615 0.00500 -0.00130 3.13985 3.14117 -0.00091 -0.00062 3.14049 -3.14061 0.00097 0.00118 -3.14043 -0.00088 3.14121 3.14053 -0.00056 -0.00022 3.14138 -3.14136 0.00024 2.77567 0.67066 -1.44178 -0.39450 -2.49951 1.67124 0.00002 0.00000 0.00006 -0.00017 0.00004 0.00003 -0.00002 -0.00005 -0.00003 -0.00006 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00008 -0.00004 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00006 0.00002 0.00004 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00034 -0.00006 0.00003 0.00002 -0.00013 0.00004 -0.00003 0.00007 -0.00003 -0.00005 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00006 -0.00002 0.00000 -0.00016 -0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00002 0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00009 0.00009 0.00002 -0.00001 -0.00001 -0.00003 -0.00009 0.00011 -0.00008 0.00001 -0.00003 0.00003 0.00001 0.00006 0.00067 0.00061 0.00044 0.00029 -0.00001 -0.00004 0.00001 -0.00002 -0.00017 -0.00036 -0.00010 -0.00029 0.00013 0.00011 0.00007 0.00005 0.00003 0.00000 0.00007 0.00003 -0.00006 -0.00001 -0.00009 -0.00005 0.00003 0.00007 0.00022 0.00026 0.00002 -0.00002 0.00005 0.00000 -0.00027 -0.00025 -0.00035 -0.00044 -0.00041 -0.00051 0.00024 0.00006 0.00013 -0.00008 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 -0.00005 0.00002 0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00002 -0.00007 -0.00003 -0.00002 -0.00009 -0.00008 0.00004 0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00007 0.00009 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00005 -0.00004 -0.00008 0.00004 0.00005 -0.00010 0.00007 -0.00005 0.00001 0.00002 0.00006 -0.00124 -0.00105 -0.00062 -0.00027 0.00010 0.00010 0.00007 0.00007 0.00018 0.00040 -0.00002 0.00019 -0.00015 -0.00002 0.00003 0.00016 0.00013 0.00005 0.00013 0.00005 -0.00012 -0.00021 -0.00012 -0.00021 -0.00005 0.00002 -0.00027 -0.00019 0.00004 0.00013 -0.00009 0.00000 -0.00190 -0.00193 -0.00201 -0.00153 -0.00156 -0.00165 0.00024 0.00006 0.00047 -0.00014 0.00003 0.00001 -0.00016 0.00002 -0.00005 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00013 -0.00005 -0.00002 -0.00025 -0.00009 0.00005 0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00005 -0.00003 0.00001 -0.00005 0.00004 0.00001 0.00003 -0.00004 0.00001 -0.00011 0.00009 0.00002 0.00003 -0.00005 -0.00011 -0.00005 0.00016 -0.00019 0.00008 -0.00007 0.00003 0.00003 0.00012 -0.00057 -0.00044 -0.00018 0.00002 0.00009 0.00006 0.00009 0.00005 0.00002 0.00004 -0.00012 -0.00010 -0.00002 0.00008 0.00011 0.00021 0.00016 0.00005 0.00020 0.00008 -0.00018 -0.00022 -0.00021 -0.00026 -0.00003 0.00009 -0.00005 0.00006 0.00006 0.00011 -0.00004 0.00000 -0.00218 -0.00217 -0.00236 -0.00197 -0.00197 -0.00216 3.77129 2.69112 2.68229 2.34018 2.43977 2.44106 2.80143 2.67845 2.67536 2.66569 2.67097 2.66288 2.05934 2.65289 2.06603 2.06560 2.06475 2.87728 2.07615 2.08312 2.18424 2.16703 2.05927 2.05689 2.18905 1.97072 2.12339 2.07982 2.07581 2.12756 2.06706 2.11050 2.10562 2.08917 2.07720 2.11681 2.08876 2.08373 2.11070 2.07044 2.08794 2.12481 2.19101 1.85089 2.24092 1.96135 1.88176 1.86017 1.93187 1.91399 1.91287 0.05942 -3.08909 -0.04454 3.06973 -0.00036 3.14139 3.14155 0.00011 3.13583 -0.00555 0.00172 -3.13966 -3.13616 0.00509 -0.00119 3.14006 3.14133 -0.00086 -0.00042 3.14057 -3.14079 0.00075 0.00096 -3.14068 -0.00091 3.14129 3.14048 -0.00050 -0.00016 3.14149 -3.14140 0.00024 2.77350 0.66848 -1.44414 -0.39647 -2.50148 1.66908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000027 0.006517 0.001165 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.136872e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 3 4 5 6 7 7 8 8 9 9 10 10 11 12 13 14 14 14 7 13 13 6 6 8 9 10 11 12 11 15 12 16 17 18 14 19 20 1.9956 1.424 1.4192 1.2384 1.2911 1.2917 1.4825 1.4174 1.4158 1.4106 1.4134 1.4092 1.0898 1.4038 1.0933 1.0931 1.0926 1.5227 1.0987 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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|-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 7 4 4 5 2 2 9 6 6 11 7 7 11 7 7 12 8 8 9 8 8 10 2 2 3 1 1 1 13 13 19 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 5 8 8 9 10 10 11 12 12 11 15 15 12 16 16 9 17 17 10 18 18 3 14 14 13 19 20 19 20 20 125.1623 124.1672 117.9841 117.8488 125.4242 112.9125 121.6621 119.1658 118.9323 121.9019 118.4334 120.9255 120.6411 119.6999 119.0133 121.2868 119.6763 119.3949 120.9287 118.6263 119.6282 121.7455 125.5417 106.0511 128.3856 112.3875 107.8121 106.5843 110.6865 109.6615 109.5923 -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 = -0.0001|-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 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 13 13 7 7 4 4 5 5 2 2 10 10 2 2 9 9 6 6 12 12 6 6 11 11 7 7 15 15 7 7 16 16 2 2 2 3 3 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 7 7 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 9 10 3 14 11 12 11 12 11 15 11 15 12 16 12 16 9 17 9 17 10 18 10 18 8 17 8 17 8 18 8 18 1 19 20 1 19 3.4367 -176.9668 -2.5415 175.8812 -0.0258 179.985 179.9923 0.003 179.6691 -0.3207 0.1058 -179.884 -179.688 0.2867 -0.0744 179.9004 179.9758 -0.0521 -0.0353 179.9368 -179.9437 0.0558 0.0674 -179.9331 -0.0506 179.9778 179.9393 -0.0323 -0.0127 179.9879 -179.9868 0.0137 159.0342 38.4257 -82.6078 -22.6031 -143.2117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 253.99389999999988 AuxInfo=1/0/N:11,12,9,10,14,8,7,13,1,6,3,4,5,2/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:20BrOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s2;s6;s7;s7;s8s9;s8s10;s2s3;s1s13;s9;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.096674 0.000000 3.006367 2.334562 0.000000 9.585612 6.271649 6.649962 0.000000 9.602172 6.270395 6.650001 2.199585 0.000000 8.957779 5.570896 5.998737 1.254164 1.254280 0.000000 5.153450 1.361160 2.679716 4.937369 4.936097 4.209736 0.000000 7.627343 4.150944 4.723433 2.302577 2.302468 1.419952 2.789785 0.000000 5.854789 2.386684 3.310329 4.117580 4.717924 3.714411 1.394918 2.415815 0.000000 5.886403 2.387271 3.312097 4.718213 4.115486 3.713837 1.395010 2.416055 2.416059 0.000000 7.077264 3.658632 4.303893 2.723480 3.567653 2.438231 2.416171 1.394827 1.394858 2.789964 0.000000 7.103488 3.658956 4.305267 3.566943 2.721259 2.437102 2.416093 1.394871 2.789665 1.394930 2.416056 0.000000 2.823614 1.410946 1.222925 6.965853 6.965039 6.286733 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2.473854 0.000000 7.306550 3.774632 4.271185 2.777290 3.650644 2.495208 2.428291 1.410613 1.409151 2.831672 0.000000 7.791603 3.675953 5.357505 3.651752 2.771365 2.494620 2.438165 1.413422 2.855333 1.403848 2.468783 0.000000 2.935184 1.419158 1.238444 7.232965 7.510213 6.684408 2.523811 5.219337 3.063664 3.723780 4.465606 4.943771 0.000000 1.995555 2.351052 2.488800 8.646762 8.708255 7.997898 3.737903 6.516429 4.528384 4.663072 5.908198 6.012974 1.522659 0.000000 5.399213 2.811901 2.225900 4.846291 5.783642 4.669795 2.187257 3.430846 1.089758 3.461293 2.176828 3.945063 2.808698 4.330676 0.000000 6.452948 2.525610 4.807293 5.783244 4.854401 4.672533 2.168213 3.427315 3.451462 1.093296 3.924506 2.181792 3.941410 4.540164 4.347644 0.000000 7.902378 4.694124 4.750385 2.431863 3.973330 2.691462 3.430794 2.167541 2.182623 3.924348 1.093068 3.448227 5.179705 6.677470 2.526362 5.017367 0.000000 8.675326 4.552521 6.395633 3.975096 2.427793 2.693340 3.441568 2.172218 3.947571 2.186024 3.449024 1.092622 5.890897 6.837287 5.037328 2.546507 4.333596 0.000000 2.555521 2.454518 3.283024 8.833686 8.662746 8.072315 3.855644 6.599349 4.863460 4.527126 6.175254 5.915587 2.169683 1.098682 4.851386 4.203091 7.036614 6.630980 0.000000 2.540309 2.792649 3.051449 8.973684 8.959580 8.294786 4.116118 6.830289 4.949507 4.930233 6.285536 6.271419 2.159436 1.102348 4.801496 4.731548 7.069682 7.045239 1.798476 0.000000 2.5213666 0.1386689 0.1319799 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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 23517 LenC2= 4131 LenP2D= 14219. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 5.66D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -676.204956971076 -676.069347747559 0.135609223517 -676.448059424050 -0.378711676491 -676.455801022280 -0.007741598230 -676.554297298539 -0.098496276259 -676.566864750791 -0.012567452251 -676.567839685420 -0.000974934629 -676.567871171069 -0.000031485649 -676.568006231782 -0.000135060713 -676.568017949621 -0.000011717839 -676.568018191552 -0.000000241930 -676.568018235188 -0.000000043636 -676.568018236774 -0.000000001586 -676.568018237009 -0.000000000235 -676.568018237015 -0.000000000007 -676.568018237 15 6.657219796280e+02 -3.195663190206e+03 1.044509112582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=71318579. IVT= 90653 IEndB= 90653 NGot= 402653184 MDV= 333160661 LenX= 333160661 LenY= 333136811 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.61961264e+00 -7.17005722e-02 -1.39452558e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.018709116 0.000949338 0.014139283 0.036922332 -0.000548890 -0.011241731 -0.013165217 0.000395427 0.017508108 -0.018984236 0.047805530 0.003430705 -0.019316228 -0.047263515 0.006265433 -0.002099252 0.000017696 0.000631215 -0.038980865 0.000120737 0.003958211 0.025071334 -0.000449217 -0.006297972 0.000669789 0.008601264 -0.001183190 0.000509629 -0.008492649 -0.000652118 0.002200232 0.017293944 -0.001891770 0.002253259 -0.017446612 -0.000863749 0.015103609 -0.000170529 -0.008939185 -0.002682488 0.000362498 -0.002891092 0.003712757 0.003788705 -0.000830578 0.003703202 -0.003939402 -0.000599669 -0.006635991 0.000865407 0.001775366 -0.006664101 -0.000606860 0.001824073 -0.000358037 0.001502552 -0.007317730 0.000031155 -0.002785426 -0.006823610 0.047805530 0.013776670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -676.587111552279 -676.587121818008 -0.000010265729 -676.587121023201 0.000000794808 -676.587121971909 -0.000000948709 -676.587121954331 0.000000017578 -676.587121981304 -0.000000026973 -676.587121985868 -0.000000004565 -676.587121985916 -0.000000000048 -676.587121985937 -0.000000000021 -676.587121986 9 6.648025494211e+02 -3.151120683780e+03 1.022864939667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=71318579. IVT= 90653 IEndB= 90653 NGot= 402653184 MDV= 333160661 LenX= 333160661 LenY= 333136811 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= 11781 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.862077 -18.812002 -18.808688 -18.808612 -14.219917 -10.083522 -10.020754 -9.993542 -9.989607 -9.956842 -9.955885 -9.953950 -9.950621 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3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21549 0.77024 1.08303 1.18715 1.37370 0.32002 0.38234 0.54786 0.02078 0.02002 0.02087 1.13234 0.85933 0.94767 0.89312 0.99163 1.21237 1.23247 0.17631 0.38344 0.45791 1.13256 0.85910 0.98233 0.85636 1.31332 1.05229 1.00600 0.41239 0.22013 0.33692 1.13277 0.85882 0.99193 0.93061 1.30101 0.96293 1.02064 0.41280 0.24446 0.34720 1.13277 0.85882 0.99168 0.93064 1.23507 1.00682 1.04287 0.37811 0.26941 0.36006 1.15966 0.83047 0.89498 0.64571 1.00443 0.94484 0.95917 0.17742 0.08081 0.27783 1.17450 0.81400 0.77965 0.32185 0.73255 0.94973 0.83280 -0.06482 -0.07129 0.16091 1.17439 0.81401 0.76857 0.36296 0.77406 0.94101 0.86084 -0.06991 -0.17352 0.16471 1.17435 0.81410 0.75228 0.55175 0.92967 0.91313 0.78634 0.01354 0.12323 0.21701 1.17435 0.81408 0.75142 0.56843 0.91987 0.91148 0.79471 0.05136 0.15102 0.22419 1.17439 0.81402 0.75564 0.57961 0.92407 0.92244 0.76440 0.08348 0.12608 0.19952 1.17439 0.81407 0.75703 0.55345 0.93406 0.91459 0.76468 0.10225 0.11796 0.19487 1.17468 0.81400 0.81124 0.21913 0.85299 0.82869 0.74297 0.01895 0.07946 0.12844 1.17434 0.81417 0.71940 0.88246 0.78432 0.86505 0.98245 0.10666 0.17989 0.27396 0.50424 0.18424 0.50936 0.22089 0.50517 0.20302 0.50563 0.20077 0.50320 0.18556 0.50114 0.18499 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O O O O N C C C C C C C C H H H H H H 0.058509 -0.286594 -0.171394 -0.203174 -0.206252 0.024675 0.370117 0.382864 -0.275396 -0.360928 -0.343635 -0.327352 0.329450 -0.782690 0.311527 0.269752 0.291807 0.293607 0.311236 0.313871 0.00000 1.50431807e+00 -1.08320294e+00 -2.70775051e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8236 -2.7532 -0.6882 4.7617 -117.2329 -88.2464 -88.5948 -8.5121 0.0921 0.7183 -19.2082 9.7783 9.4299 -8.5121 0.0921 0.7183 -67.1336 -68.2061 51.3973 -61.9113 -54.4797 12.5700 -60.2706 -22.7056 11.7626 -0.7742 -7403.9709 -567.9256 -201.0117 -398.4210 196.4996 -329.8450 -34.4349 177.2735 -48.4301 -1231.1010 -1122.9646 -126.9863 -54.0325 52.9282 -114.6294 0 -676.587122 9.842E-9 4.854E-5 -14.2807986,7.2699033,7.0108953,-6.3285387,0.0684396,0.5340749 C01 [X(C8H6Br1N1O4)] 1.5043181 -1.0832029 -0.2707751 @ 0.000010636 0.000020919 -0.000005749 -0.000055791 -0.000029868 -0.000076028 -0.000021800 -0.000152638 -0.000086375 -0.000035167 0.000017420 0.000018262 -0.000031019 -0.000014826 0.000008740 0.000087909 0.000000876 -0.000027348 -0.000030635 0.000017962 0.000035195 0.000029256 0.000030310 0.000014490 0.000058239 -0.000020352 -0.000005709 0.000024206 0.000014665 0.000011874 -0.000073231 -0.000046131 -0.000016321 -0.000026004 0.000012891 -0.000012339 0.000099686 0.000179529 0.000145232 -0.000047787 -0.000041685 -0.000027301 0.000000202 -0.000014443 -0.000010599 -0.000010724 0.000008277 0.000009107 0.000001305 -0.000003701 -0.000001057 0.000015484 -0.000002070 0.000014456 0.000000076 0.000000356 0.000020851 0.000005159 0.000022508 -0.000009381 253.99389999999988 AuxInfo=1/0/N:11,12,9,10,14,8,7,13,1,6,3,4,5,2/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:20BrOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s2;s6;s7;s7;s8s9;s8s10;s2s3;s1s13;s9;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000100667 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H6BrNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.99389999999988 0 1 AuxInfo=1/0/N:11,12,9,10,14,8,7,13,1,6,3,4,5,2/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:20BrOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s2;s6;s7;s7;s8s9;s8s10;s2s3;s1s13;s9;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20204.inp" -scrdir="/scratch/" chk=000100667-Freq.chk nprocshared=4 mem=3GB #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 000100667 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000249 0.000060 0.187282 0.038277 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.323534e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 786.8660813662 153 355 153 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.99389999999988 AuxInfo=1/0/N:11,12,9,10,14,8,7,13,1,6,3,4,5,2/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:20BrOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s2;s6;s7;s7;s8s9;s8s10;s2s3;s1s13;s9;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.137689 0.000000 3.217561 2.364542 0.000000 10.080190 6.418133 7.022719 0.000000 10.405546 6.360174 7.675904 2.282244 0.000000 9.582982 5.682113 6.690996 1.291055 1.291744 0.000000 5.415333 1.424047 2.963683 5.001555 5.001533 4.265018 0.000000 8.123049 4.200341 5.304847 2.379278 2.378174 1.482536 2.782484 0.000000 5.901114 2.525206 2.903216 4.186170 4.815444 3.789211 1.417366 2.437994 0.000000 6.493391 2.366888 4.345004 4.801412 4.174482 3.775928 1.415768 2.422770 2.473854 0.000000 7.306550 3.774631 4.271185 2.777291 3.650644 2.495209 2.428291 1.410612 1.409151 2.831671 0.000000 7.791604 3.675953 5.357505 3.651752 2.771364 2.494620 2.438166 1.413422 2.855332 1.403848 2.468783 0.000000 2.935184 1.419158 1.238444 7.232965 7.510213 6.684408 2.523811 5.219337 3.063664 3.723780 4.465605 4.943771 0.000000 1.995555 2.351053 2.488799 8.646763 8.708255 7.997899 3.737903 6.516429 4.528384 4.663073 5.908198 6.012975 1.522659 0.000000 5.399213 2.811902 2.225901 4.846291 5.783642 4.669795 2.187257 3.430846 1.089758 3.461293 2.176827 3.945063 2.808698 4.330677 0.000000 6.452947 2.525610 4.807292 5.783244 4.854401 4.672534 2.168213 3.427316 3.451462 1.093296 3.924506 2.181793 3.941410 4.540164 4.347644 0.000000 7.902378 4.694124 4.750386 2.431863 3.973330 2.691462 3.430794 2.167540 2.182623 3.924348 1.093068 3.448226 5.179705 6.677470 2.526362 5.017367 0.000000 8.675326 4.552521 6.395633 3.975096 2.427792 2.693339 3.441569 2.172218 3.947571 2.186024 3.449024 1.092622 5.890897 6.837288 5.037329 2.546507 4.333596 0.000000 2.555522 2.454518 3.283024 8.833686 8.662745 8.072315 3.855644 6.599348 4.863460 4.527126 6.175254 5.915588 2.169683 1.098683 4.851386 4.203090 7.036614 6.630980 0.000000 2.540309 2.792649 3.051449 8.973684 8.959580 8.294786 4.116118 6.830289 4.949507 4.930234 6.285536 6.271419 2.159437 1.102348 4.801496 4.731549 7.069682 7.045239 1.798476 0.000000 C8H6BrNO4 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 0 253.99389999999988 AuxInfo=1/0/N:11,12,9,10,14,8,7,13,1,6,3,4,5,2/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:20BrOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s2;s6;s7;s7;s8s9;s8s10;s2s3;s1s13;s9;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; 2.5213670 0.1386689 0.1319799 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= 4560 NPrTT= 23517 LenC2= 4131 LenP2D= 14219. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 5.66D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -676.212267326057 -676.012305130778 0.199962195279 -676.450936476257 -0.438631345479 -676.383352420945 0.067584055311 -676.538248183755 -0.154895762810 -676.565666245404 -0.027418061648 -676.575626049844 -0.009959804441 -676.586364271041 -0.010738221196 -676.587054134954 -0.000689863914 -676.587096195197 -0.000042060243 -676.587099495491 -0.000003300294 -676.587100152032 -0.000000656541 -676.587100169471 -0.000000017439 -676.587100170941 -0.000000001470 -676.587100171103 -0.000000000162 -676.587100171133 -0.000000000030 -676.587100171150 -0.000000000016 -676.587100171 17 6.648026593493e+02 -3.151120883980e+03 1.022865043093e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=71318827. IVT= 90901 IEndB= 90901 NGot= 402653184 MDV= 333160413 LenX= 333160413 LenY= 333136563 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652827 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=71234203. 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.17D-15 1.59D-09 XBig12= 5.32D+02 1.74D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.17D-15 1.59D-09 XBig12= 5.34D+02 4.97D+00. 60 vectors produced by pass 2 Test12= 8.17D-15 1.59D-09 XBig12= 1.50D+00 1.94D-01. 60 vectors produced by pass 3 Test12= 8.17D-15 1.59D-09 XBig12= 1.67D-03 5.04D-03. 56 vectors produced by pass 4 Test12= 8.17D-15 1.59D-09 XBig12= 3.33D-07 5.22D-05. 15 vectors produced by pass 5 Test12= 8.17D-15 1.59D-09 XBig12= 1.93D-11 6.46D-07. 2 vectors produced by pass 6 Test12= 8.17D-15 1.59D-09 XBig12= 6.15D-15 9.64D-09. InvSVY: IOpt=1 It= 1 EMax= 7.61D-15 Solved reduced A of dimension 313 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.436 7.550 119.468 -0.232 0.999 49.918 377.256 29.149 325.973 -1.907 -1.234 73.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT707S 2017-07-25T10:56:07.000+02:00 -18.86207 -18.81200 -18.80869 -18.80861 -14.21992 -10.08351 -10.02076 -9.99354 -9.98960 -9.95684 -9.95588 -9.95395 -9.95063 -1.11806 -1.06059 -0.99320 -0.96282 -0.83611 -0.78996 -0.76154 -0.72837 -0.70608 -0.65471 -0.60983 -0.58487 -0.54799 -0.50431 -0.49447 -0.47811 -0.47737 -0.47191 -0.44878 -0.43689 -0.43168 -0.42323 -0.41925 -0.41117 -0.38534 -0.37099 -0.36231 -0.34816 -0.33577 -0.27970 -0.27553 -0.27149 -0.26678 -0.26526 -0.26452 -0.25906 -0.24674 -0.14824 -0.10416 -0.08250 -0.07399 -0.05166 0.02816 0.03404 0.03655 0.04104 0.05463 0.06444 0.09171 0.10268 0.11721 0.12091 0.13072 0.13107 0.14507 0.15140 0.15542 0.17559 0.19758 0.20985 0.22297 0.22938 0.24980 0.25475 0.27130 0.27772 0.29077 0.29769 0.29937 0.30752 0.31492 0.32968 0.33258 0.33997 0.35273 0.36526 0.36626 0.38940 0.39761 0.39981 0.40872 0.43534 0.44223 0.44355 0.44986 0.46181 0.47664 0.49589 0.51760 0.52769 0.56427 0.57849 0.58110 0.60035 0.62172 0.65017 0.66117 0.67520 0.68065 0.68735 0.72700 0.72948 0.77038 0.81286 0.83694 0.84787 0.87028 0.87858 0.88977 0.90725 0.93258 0.97953 1.00869 1.04620 1.07183 1.10381 1.16434 1.20496 1.24540 1.32203 1.36277 1.41708 1.53068 1.63081 1.68082 1.73533 6.31773 22.22079 22.33000 22.48458 22.52998 22.54301 22.57592 22.66531 22.72595 31.33414 41.43743 41.46985 41.48478 41.54609 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O O O O N C C C C C C C C H H H H H H 0.058470 -0.286610 -0.171411 -0.203182 -0.206269 0.024663 0.369969 0.382946 -0.275327 -0.360965 -0.343687 -0.327330 0.329537 -0.782651 0.311565 0.269761 0.291839 0.293595 0.311228 0.313858 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 Br O O O O N C C C C C C C C 0.058470 -0.286610 -0.171411 -0.203182 -0.206269 0.024663 0.369969 0.382946 0.036238 -0.091204 -0.051848 -0.033734 0.329537 -0.157565 0.00000 -1.39100371e+00 1.23256540e+00 2.34251721e-01 2.22435675e+02 7.55036642e+00 1.19467560e+02 -2.31707147e-01 9.99051852e-01 4.99181254e+01 -6.3797 -5.4965 -0.0010 -0.0009 -0.0009 1.7349 12.1012 32.6264 45.1263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.1639 32.6179 45.0900 68.4959 75.9850 137.3915 162.0387 198.5105 249.9881 311.9200 333.6179 390.6137 415.5982 494.0813 505.6384 525.6339 576.3560 612.9266 664.2019 675.5061 689.1535 732.9368 750.1078 799.7815 843.6247 873.3307 875.4612 891.8635 987.4328 1000.5232 1001.2004 1057.8381 1093.5943 1111.4175 1145.3634 1152.9583 1191.8456 1221.4922 1255.3897 1291.9138 1364.4362 1402.0447 1416.7922 1423.3621 1468.9405 1591.4113 1607.3867 1682.9089 3054.6379 3141.5885 3171.9613 3181.6944 3192.1836 3216.1054 8.0678 7.1493 5.8338 7.3137 7.4227 7.8838 14.3568 8.4712 10.5195 6.9827 6.7663 10.3056 3.0040 3.2007 7.3913 3.1545 8.4104 7.1062 4.7517 7.2574 7.0385 4.8729 8.3320 8.5878 1.2696 1.6414 1.6274 7.2457 1.3328 3.0862 1.3338 3.6614 3.1005 1.2679 1.1933 2.0420 1.9776 6.4748 1.3982 1.2734 8.2456 11.0967 1.1280 3.5271 2.3451 7.2764 7.2048 11.0966 1.0590 1.1051 1.0896 1.0914 1.0970 1.0954 0.0001 0.0045 0.0070 0.0202 0.0253 0.0877 0.2221 0.1967 0.3873 0.4003 0.4437 0.9264 0.3057 0.4604 1.1134 0.5135 1.6461 1.5729 1.2351 1.9512 1.9695 1.5423 2.7621 3.2365 0.5324 0.7376 0.7349 3.3957 0.7657 1.8203 0.7877 2.4140 2.1847 0.9228 0.9223 1.5993 1.6551 5.6919 1.2983 1.2522 9.0444 12.8519 1.3341 4.2101 2.9814 10.8575 10.9676 18.5166 5.8219 6.4259 6.4592 6.5096 6.5864 6.6753 1.1989 3.9378 0.4919 0.0463 1.3240 6.2623 0.6129 2.4908 4.3166 0.2680 0.4897 7.9065 0.0248 9.8571 1.7602 0.3349 7.0160 3.7555 22.5412 4.1226 50.3205 7.2151 3.8449 19.9117 5.4789 75.0228 22.0787 92.4337 0.5093 7.4603 0.0308 743.6073 27.5495 26.1488 109.4224 238.9668 50.7764 306.9416 21.9213 2.5622 85.4132 18.3074 50.4610 36.1824 75.2904 63.2190 60.1482 142.3216 12.8772 0.2128 0.6290 2.0079 3.1552 4.3497 35 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.05 -0.03 0.15 0.03 0.03 -0.11 -0.01 0.03 -0.38 0.02 -0.02 0.09 0.04 -0.02 0.14 0.03 -0.01 0.09 0.03 0.02 -0.07 0.03 0.00 0.03 0.01 0.02 -0.08 0.04 0.01 -0.01 0.01 0.01 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0.404024e+07 6.606407 15.211815 000100667 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5356 3.1329 0.5954 4.7613 -127.9672 -85.9383 -88.4539 -1.6979 -0.5544 1.0299 -27.1807 14.8482 12.3326 -1.6979 -0.5544 1.0299 -399.5190 4.6484 -3.9782 -55.3178 26.0151 4.9509 -56.2316 -2.6939 -3.0290 -4.4736 -8308.9255 -519.7295 -110.3936 136.6172 72.2879 39.9041 -1.4278 16.0342 3.5649 -1241.4917 -1094.5984 -116.9640 16.1010 11.3860 -2.0844 (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)|(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) 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