Gaussian 09 GINC-KIMIK2069 CBGUSER 000006479 EM64L-G09RevD.01 14-Apr-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 279.87369999999993 0 1 AuxInfo=1/0/N:9,10,8,11,7,2,1,6,5,3,4/E:(1,2)/CRV:3.3,4.3,10.1,11.1/rA:17BrBrO1O1NNCC3CCC3HHHHHH/rB:;;;s1;s2;s5;s3s6s7;s7;s7;s4s5s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12246.inp" -scrdir="/scratch/" chk=000006479.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 000006479 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 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 (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 1 2 3 4 5 5 6 6 7 7 7 9 9 9 10 10 10 5 6 8 11 7 11 8 11 8 9 10 12 13 14 15 16 17 1.8697 1.8632 1.2248 1.2247 1.4518 1.4003 1.3753 1.3801 1.5352 1.5269 1.5269 1.0951 1.0959 1.0964 1.0963 1.0958 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 7 2 2 8 5 5 5 8 8 9 3 3 6 7 7 7 12 12 13 7 7 7 15 15 16 4 4 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 7 11 11 8 11 11 8 9 10 9 10 10 6 7 7 12 13 14 13 14 14 15 16 17 16 17 17 5 6 6 123.2001 123.2005 113.5994 123.9629 123.9574 112.0796 99.8033 112.5938 112.6238 109.4156 109.3795 112.262 127.3883 124.152 108.4597 111.5238 111.141 111.289 107.7787 107.5996 107.3093 111.2891 111.1402 111.5239 107.3202 107.6013 107.7669 126.7865 127.1557 106.0578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 11 11 11 1 1 7 7 2 2 11 11 2 2 8 8 5 5 9 9 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 8 8 8 8 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 9 10 8 9 10 4 6 4 6 3 7 3 7 4 5 4 5 3 6 3 6 3 6 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 179.9145 -64.1545 64.0132 -0.0981 115.833 -115.9993 -0.0317 -179.9606 179.9808 0.052 -0.1083 179.9053 179.8957 -0.0907 0.1032 -179.9683 -179.9008 0.0277 -179.8771 0.1098 61.8092 -118.2039 -61.5434 118.4435 66.9282 -172.7787 -53.2381 176.9398 -62.7671 56.7735 -61.4289 58.8641 178.4047 53.2369 172.7909 -66.9317 -56.7699 62.784 -176.9385 -178.4217 -58.8678 61.4097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 102 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 17 17 17 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= 2926 NPrTT= 14415 LenC2= 2864 LenP2D= 10498. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.37D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00398 0.00410 0.00794 0.01071 0.01257 0.01714 0.01808 0.01988 0.04447 0.05631 0.05635 0.05810 0.05813 0.06729 0.08463 0.12126 0.13537 0.16000 0.16000 0.16000 0.16062 0.16121 0.16800 0.18942 0.20515 0.21007 0.25000 0.25001 0.25502 0.26301 0.28252 0.29712 0.29848 0.32351 0.34088 0.34144 0.34165 0.34220 0.34230 0.34288 0.37502 0.43934 0.48069 0.92695 0.93440 RFO step: Lambda=-2.58471386D-05. 1 2 3 0.00202324 0.00000435 0.00000000 0.00000393 0.00000104 0.00000104 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.64382 3.62644 2.35612 2.34778 2.81112 2.63122 2.64042 2.76220 2.97328 2.92123 2.92113 2.08705 2.08428 2.08445 2.08445 2.08429 2.08704 2.15760 2.10233 2.02326 2.16851 2.11275 2.00193 1.75823 1.96096 1.96097 1.90743 1.90762 1.95741 2.24720 2.19060 1.84539 1.91286 1.90985 1.94041 1.90084 1.89742 1.90199 1.94043 1.90984 1.91286 1.90196 1.89743 1.90085 2.28213 2.20509 1.79597 -3.14136 -1.11327 1.11353 0.00015 2.02824 -2.02815 0.00014 3.14142 -3.14138 -0.00009 0.00023 -3.14146 -3.14138 0.00012 -0.00033 3.14155 3.14128 -0.00002 3.14135 -0.00015 1.07387 -2.06763 -1.07427 2.06741 1.21456 -2.98532 -0.88352 -3.13236 -1.04907 1.05274 -1.01412 1.06918 -3.11220 0.88305 2.98483 -1.21505 -1.05332 1.04846 3.13177 3.11173 -1.06968 1.01363 -0.00021 -0.00083 -0.00039 -0.00151 -0.00090 -0.00077 -0.00189 0.00149 0.00005 -0.00035 -0.00033 -0.00015 -0.00012 0.00000 0.00000 -0.00013 -0.00015 -0.00031 0.00044 -0.00013 0.00058 0.00005 -0.00063 0.00008 -0.00003 -0.00003 -0.00005 -0.00006 0.00009 0.00046 -0.00095 0.00049 0.00033 0.00012 0.00007 -0.00020 -0.00017 -0.00017 0.00007 0.00013 0.00033 -0.00017 -0.00017 -0.00020 0.00028 -0.00046 0.00018 -0.00001 -0.00004 0.00004 0.00000 -0.00004 0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00007 0.00003 0.00006 -0.00003 -0.00003 0.00000 -0.00008 0.00007 -0.00001 0.00002 0.00003 -0.00005 -0.00002 0.00008 0.00000 0.00003 0.00292 -0.00005 0.00000 -0.00114 0.00016 -0.00380 -0.00232 0.00681 0.00161 0.00027 0.00028 -0.00027 -0.00007 -0.00059 -0.00058 -0.00006 -0.00027 -0.00073 -0.00116 0.00189 0.00225 -0.00210 -0.00015 -0.00018 0.00005 0.00000 -0.00012 -0.00015 0.00033 0.00162 -0.00143 -0.00019 -0.00060 -0.00044 -0.00091 0.00031 0.00084 0.00084 -0.00090 -0.00041 -0.00063 0.00084 0.00083 0.00031 0.00418 -0.00281 -0.00137 0.00011 -0.00010 0.00039 0.00013 -0.00008 0.00041 0.00008 -0.00006 0.00006 -0.00008 0.00010 0.00010 0.00009 0.00009 -0.00016 -0.00002 -0.00014 -0.00001 -0.00013 -0.00013 -0.00004 -0.00004 -0.00028 -0.00028 0.00583 0.00558 0.00576 0.00558 0.00533 0.00551 0.00552 0.00527 0.00545 -0.00581 -0.00561 -0.00586 -0.00551 -0.00530 -0.00556 -0.00548 -0.00527 -0.00553 -0.00150 -0.00329 -0.00020 -0.00112 -0.00260 -0.00017 -0.00305 0.00184 -0.00004 -0.00123 -0.00115 -0.00018 -0.00030 0.00046 0.00045 -0.00031 -0.00016 -0.00110 0.00215 -0.00106 0.00174 0.00064 -0.00237 0.00030 -0.00015 -0.00012 -0.00027 -0.00040 0.00058 0.00157 -0.00325 0.00167 0.00261 0.00023 0.00095 -0.00110 -0.00093 -0.00184 0.00094 0.00024 0.00263 -0.00182 -0.00094 -0.00112 -0.00010 -0.00137 0.00146 -0.00035 -0.00056 0.00000 -0.00030 -0.00051 0.00005 -0.00049 0.00043 -0.00053 0.00038 -0.00025 0.00015 -0.00026 0.00015 0.00053 -0.00032 0.00054 -0.00032 0.00046 0.00008 0.00059 0.00021 0.00031 -0.00007 -0.00507 -0.00469 -0.00622 -0.00494 -0.00457 -0.00610 -0.00526 -0.00488 -0.00641 0.00644 0.00493 0.00530 0.00638 0.00487 0.00524 0.00662 0.00511 0.00548 0.00142 -0.00335 -0.00019 -0.00226 -0.00244 -0.00397 -0.00537 0.00864 0.00157 -0.00096 -0.00088 -0.00044 -0.00037 -0.00013 -0.00014 -0.00037 -0.00043 -0.00183 0.00099 0.00083 0.00399 -0.00146 -0.00253 0.00012 -0.00010 -0.00013 -0.00039 -0.00055 0.00091 0.00319 -0.00468 0.00148 0.00201 -0.00021 0.00004 -0.00079 -0.00010 -0.00100 0.00003 -0.00016 0.00200 -0.00098 -0.00011 -0.00082 0.00408 -0.00417 0.00009 -0.00023 -0.00066 0.00039 -0.00016 -0.00059 0.00046 -0.00041 0.00036 -0.00048 0.00030 -0.00015 0.00025 -0.00017 0.00024 0.00038 -0.00035 0.00039 -0.00033 0.00034 -0.00005 0.00055 0.00016 0.00003 -0.00036 0.00077 0.00089 -0.00046 0.00064 0.00076 -0.00059 0.00027 0.00039 -0.00096 0.00063 -0.00068 -0.00056 0.00087 -0.00044 -0.00032 0.00114 -0.00016 -0.00005 3.64524 3.62309 2.35592 2.34552 2.80867 2.62725 2.63505 2.77084 2.97485 2.92027 2.92025 2.08661 2.08391 2.08432 2.08432 2.08392 2.08661 2.15577 2.10332 2.02409 2.17250 2.11129 1.99940 1.75835 1.96086 1.96084 1.90704 1.90706 1.95832 2.25039 2.18592 1.84688 1.91486 1.90964 1.94046 1.90005 1.89732 1.90099 1.94046 1.90968 1.91486 1.90098 1.89731 1.90004 2.28621 2.20092 1.79606 -3.14159 -1.11393 1.11392 -0.00001 2.02765 -2.02769 -0.00027 -3.14140 3.14133 0.00020 0.00008 -3.14121 -3.14155 0.00035 0.00005 3.14121 -3.14151 -0.00035 -3.14150 -0.00020 1.07442 -2.06747 -1.07424 2.06706 1.21533 -2.98443 -0.88398 -3.13173 -1.04831 1.05215 -1.01385 1.06957 -3.11316 0.88368 2.98415 -1.21561 -1.05245 1.04802 3.13144 3.11287 -1.06984 1.01358 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001891 0.000396 0.009609 0.002024 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.616894e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 5 6 6 7 7 7 9 9 9 10 10 10 5 6 8 11 7 11 8 11 8 9 10 12 13 14 15 16 17 1.9282 1.919 1.2468 1.2424 1.4876 1.3924 1.3972 1.4617 1.5734 1.5458 1.5458 1.1044 1.103 1.103 1.103 1.103 1.1044 -DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = -0.0004|-DE/DX = -0.0015|-DE/DX = -0.0009|-DE/DX = -0.0008|-DE/DX = -0.0019|-DE/DX = 0.0015|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 7 2 2 8 5 5 5 8 8 9 3 3 6 7 7 7 12 12 13 7 7 7 15 15 16 4 4 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 7 11 11 8 11 11 8 9 10 9 10 10 6 7 7 12 13 14 13 14 14 15 16 17 16 17 17 5 6 6 123.6211 120.4545 115.9243 124.2467 121.0514 114.7019 100.7391 112.3547 112.3552 109.2879 109.2984 112.1512 128.7549 125.5119 105.7333 109.5986 109.4264 111.1774 108.9103 108.7143 108.9759 111.1783 109.4258 109.599 108.9744 108.7145 108.911 130.7563 126.3422 102.9015 -DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.001|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002 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 1 1 1 11 11 11 1 1 7 7 2 2 11 11 2 2 8 8 5 5 9 9 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 8 8 8 8 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 8 9 10 8 9 10 4 6 4 6 3 7 3 7 4 5 4 5 3 6 3 6 3 6 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 -179.9865 -63.7856 63.8003 0.0089 116.2097 -116.2043 0.0079 -180.0098 180.0125 -0.0053 0.0131 -179.9924 -179.9879 0.0066 -0.0189 179.9978 -180.018 -0.0013 -180.0139 -0.0087 61.5281 -118.4666 -61.5512 118.4541 69.5894 -171.0465 -50.6219 -179.4712 -60.1072 60.3175 -58.1047 61.2594 -178.316 50.595 171.0179 -69.6173 -60.3506 60.0723 179.4371 178.2889 -61.2882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.87369999999993 AuxInfo=1/0/N:9,10,8,11,7,2,1,6,5,3,4/E:(1,2)/CRV:3.3,4.3,10.1,11.1/rA:17BrBrO1O1NNCC3CCC3HHHHHH/rB:;;;s1;s2;s5;s3s6s7;s7;s7;s4s5s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.741221 0.000000 5.260844 3.211248 0.000000 3.210987 3.211469 4.604610 0.000000 1.869657 4.030515 3.474897 2.348365 0.000000 4.028570 1.863220 2.331716 2.333762 2.221478 0.000000 2.928498 4.175256 2.442972 3.565503 1.451835 2.363336 0.000000 4.118345 2.868093 1.224753 3.466602 2.285561 1.375262 1.535235 0.000000 3.448051 5.102380 3.029339 4.552453 2.478418 3.419485 1.526884 2.499355 0.000000 3.447234 5.104919 3.026664 4.554023 2.478867 3.421058 1.526903 2.498814 2.535602 0.000000 2.885107 2.872139 3.468340 1.224690 1.400345 1.380149 2.386762 2.285411 3.459134 3.460895 0.000000 3.146448 6.048925 4.064505 5.012824 2.818990 4.283946 2.181184 3.468279 1.095101 2.818395 4.034969 0.000000 4.481030 5.467759 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-1.03716 1.26603 1.56250 1.25734 -0.69300 0.13359 -0.13364 0.12883 0.14983 0.51186 -0.18928 -0.13070 -0.06832 -0.06923 0.00945 0.13400 0.08391 -0.00064 0.02189 0.03741 -0.03318 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21940 0.75358 0.98910 1.18069 1.41521 0.22652 0.35653 0.54169 0.02574 0.02125 0.02562 1.22158 0.75317 0.72419 1.42911 1.42038 0.05161 0.50322 0.53091 0.01661 0.02766 0.02162 1.13250 0.85914 0.97800 0.84512 1.27529 1.08981 1.02395 0.39137 0.22079 0.35513 1.13249 0.85918 0.97588 0.84469 1.27391 1.06522 1.05690 0.40101 0.21466 0.37185 1.15930 0.83097 0.81206 0.83298 0.87232 0.91174 1.25023 0.22722 0.18399 0.49203 1.15934 0.83081 0.83297 0.79382 0.87134 0.99861 1.18603 0.26221 0.13366 0.46946 1.17438 0.81392 0.74763 0.45118 0.88429 0.76165 0.92535 0.06016 -0.07373 0.03111 1.17445 0.81397 0.79483 0.19373 0.90135 0.86769 0.75416 0.04688 0.05550 0.14312 1.17420 0.81427 0.72672 0.69513 0.92251 0.93880 0.87283 0.19856 0.20865 0.13132 1.17419 0.81427 0.72672 0.69521 0.92238 0.93874 0.87307 0.19841 0.20860 0.13165 1.17435 0.81441 0.79273 0.03767 0.84845 0.88720 0.81346 0.08049 0.06307 0.13401 0.51079 0.24838 0.50862 0.23882 0.51174 0.24818 0.51175 0.24811 0.50862 0.23870 0.51081 0.24842 -2.7035 1.6604 -0.0084 3.1727 -71.3387 -96.1434 -79.6279 -0.7120 -0.0108 -0.0093 11.0313 -13.7734 2.7421 -0.7120 -0.0108 -0.0093 11.2678 50.4015 0.0155 -32.1121 6.9962 -0.0200 -3.4692 18.2703 -0.0277 0.0005 -1592.6695 -1125.0811 -253.5478 -56.5601 0.0282 -69.0381 0.0016 0.2018 0.0844 -467.1638 -358.9458 -215.0573 -0.0088 -0.0081 -35.4767 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.87369999999993 AuxInfo=1/0/N:9,10,8,11,7,2,1,6,5,3,4/E:(1,2)/CRV:3.3,4.3,10.1,11.1/rA:17BrBrO1O1NNCC3CCC3HHHHHH/rB:;;;s1;s2;s5;s3s6s7;s7;s7;s4s5s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.831336 0.000000 5.416835 3.315045 0.000000 3.261510 3.252053 4.748733 0.000000 1.928228 4.079045 3.572439 2.396026 0.000000 4.098569 1.919029 2.384930 2.415041 2.232508 0.000000 3.017849 4.248171 2.511788 3.652129 1.487580 2.370677 0.000000 4.247995 2.941581 1.246803 3.590566 2.358117 1.397250 1.573391 0.000000 3.531811 5.196868 3.103747 4.646236 2.520273 3.445887 1.545847 2.544013 0.000000 3.531942 5.196798 3.104097 4.646276 2.520235 3.445868 1.545794 2.544135 2.565366 0.000000 2.894550 2.951766 3.614860 1.242392 1.392379 1.461691 2.441858 2.407453 3.521190 3.521110 0.000000 3.217566 6.143937 4.129189 5.107151 2.852657 4.310643 2.180532 3.508884 1.104420 2.793547 4.082939 0.000000 4.575277 5.535653 2.860507 5.531479 3.456114 3.947557 2.177221 2.768436 1.102951 2.815532 4.347153 1.796052 0.000000 3.745450 4.976602 3.397839 4.435160 2.730538 3.397737 2.199619 2.796799 1.103042 3.526780 3.442139 1.793927 1.795663 0.000000 3.745302 4.976709 3.398760 4.435135 2.730327 3.397865 2.199587 2.797247 3.526795 1.103045 3.441954 3.800533 3.829860 4.374238 0.000000 4.575498 5.535232 2.860590 5.531340 3.456050 3.947268 2.177172 2.768295 2.815746 1.102959 4.346917 3.153064 2.616123 3.829889 1.795655 0.000000 3.218023 6.144013 4.129330 5.107496 2.852851 4.310760 2.180486 3.508963 2.793315 1.104415 4.083118 2.566308 3.152361 3.800471 1.793928 1.796061 0.000000 1.0262469 0.3284803 0.2633282 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= 123 123 123 123 123 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 2926 NPrTT= 14415 LenC2= 2857 LenP2D= 10448. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -479.908915358215 -479.805195157383 0.103720200833 -479.924535621367 -0.119340463984 -479.088883485523 0.835652135844 -480.180857343823 -1.091973858300 -480.192827443392 -0.011970099569 -480.229605497613 -0.036778054221 -480.231750848761 -0.002145351148 -480.231900464804 -0.000149616043 -480.231937746989 -0.000037282185 -480.231942868736 -0.000005121746 -480.231943504961 -0.000000636226 -480.231943705278 -0.000000200317 -480.231943766208 -0.000000060930 -480.231943767463 -0.000000001254 -480.231943767537 -0.000000000074 -480.231943767548 -0.000000000011 -480.231943767549 -0.000000000001 -480.231943768 18 4.611329222809e+02 -2.298482536115e+03 7.640957118376e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077825. IVT= 66200 IEndB= 66200 NGot= 402653184 MDV= 372551860 LenX= 372551860 LenY= 372536043 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.06362562e+00 6.53271186e-01 -3.28883756e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 -0.011858797 -0.013555833 -0.000000310 0.018228300 -0.001896924 0.000012731 0.012988199 0.035066050 0.000012726 0.013835867 -0.033148860 -0.000045388 0.013095575 0.002020865 -0.000012409 0.004707960 0.022246483 -0.000064374 -0.008840013 0.004358180 0.000049616 -0.003805087 0.006933406 -0.000038036 -0.001420207 0.005009505 -0.009272757 -0.001507865 0.004925220 0.009216142 -0.032190931 -0.029866629 0.000121883 -0.005451726 -0.002924032 0.002281831 0.001173723 0.004731835 0.002323742 0.002643650 -0.002862334 -0.003949180 0.002644137 -0.002850170 0.003974646 0.001215643 0.004751549 -0.002330302 -0.005458426 -0.002938310 -0.002280562 0.035066050 0.011342711 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -480.243014918252 -480.243263195990 -0.000248277738 -480.243139457175 0.000123738815 -480.243281633408 -0.000142176233 -480.243289944839 -0.000008311431 -480.243290208442 -0.000000263602 -480.243290237506 -0.000000029064 -480.243290249095 -0.000000011589 -480.243290249484 -0.000000000389 -480.243290249512 -0.000000000028 -480.243290249515 -0.000000000004 -480.243290250 11 4.604359468500e+02 -2.274726904592e+03 7.526885456307e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077825. IVT= 66200 IEndB= 66200 NGot= 402653184 MDV= 372551860 LenX= 372551860 LenY= 372536043 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= 7750 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 O O O O O O O O O O O O O O O O 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 -18.790644 -18.776891 -14.107349 -14.092635 -10.067960 -10.049897 -10.009630 -9.921797 -9.921786 -1.016453 -0.993277 -0.931248 -0.874562 -0.786039 -0.756580 -0.730159 -0.658951 -0.628312 -0.571561 -0.561840 -0.478457 -0.461658 -0.440495 -0.434615 -0.410413 -0.396927 -0.395425 -0.393729 -0.371270 -0.362328 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0.787061 1.240837 1.396600 1.353490 1.790430 1.537101 1.547643 1.383130 1.212371 1.374769 1.269121 2.253057 2.316898 1.320547 1.241995 1.371201 1.338694 1.399982 1.164687 1.275835 1.189876 0.775507 0.789174 2.289065 1.643107 2.383813 1.690710 1.708922 1.779414 2.253216 2.374748 0.533591 0.300527 0.389052 0.360500 0.201413 0.349190 1.944433 1.340349 1.677543 1.262068 1.110265 1.286780 1.852729 1.308194 1.109148 1.138337 1.879728 1.288158 1.719507 1.718835 1.670325 1.705445 1.317348 1.436989 1.060690 1.366595 2.465850 2.749122 2.240447 1.266361 2.450429 1.362573 1.449696 1.583186 1.525338 1.130270 1.100347 1.984273 1.346117 3.279899 2.756082 1.768197 2.138078 2.418741 2.039263 2.463043 2.281903 2.635093 2.636298 2.561488 2.690970 2.542696 2.798265 2.803208 3.010116 3.175460 2.817077 2.908330 2.889124 2.661724 2.574425 2.873018 2.565778 3.032771 2.558647 3.698414 4.134807 5.122243 5.179487 2.911631 3.197864 57.397780 57.405230 57.400838 57.398290 57.375710 80.068529 80.067444 105.842335 105.843692 4.604359468500D+02 PT408.400S 2017-04-14T12:18:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br O O N N C C C C C H H H H H H 0.244667 0.299942 -0.171090 -0.195789 -0.572834 -0.538243 0.224047 0.254313 -0.682979 -0.683242 0.354143 0.240825 0.252567 0.240083 0.240141 0.252680 0.240771 0.00000 -10.04990 -10.00963 -9.92180 -9.92179 -1.01645 -0.99328 -0.93125 -0.87456 -0.78604 -0.75658 -0.73016 -0.65895 -0.62831 -0.57156 -0.56184 -0.47846 -0.46166 -0.44049 -0.43461 -0.41041 -0.39693 -0.39542 -0.39373 -0.37127 -0.36233 -0.35883 -0.34790 -0.31410 -0.30433 -0.29299 -0.28581 -0.26975 -0.25404 -0.24695 -0.23187 -0.15108 -0.12332 -0.07958 -0.01623 0.03051 0.03210 0.03262 0.04229 0.05190 0.05813 0.06775 0.08488 0.09736 0.11194 0.11421 0.13264 0.15098 0.16048 0.16092 0.17087 0.18376 0.18775 0.21342 0.22946 0.25396 0.27992 0.27993 0.28483 0.30925 0.31044 0.31622 0.34645 0.36077 0.36810 0.37051 0.38076 0.39405 0.40656 0.42605 0.43754 0.45147 0.45230 0.47143 0.47706 0.50285 0.50520 0.54741 0.57850 0.58399 0.64955 0.65755 0.68484 0.76291 0.77349 0.79866 0.80800 0.85316 0.86419 0.89566 0.93304 0.95001 0.96656 1.02100 1.04998 1.08205 1.09096 1.11130 1.15336 1.22204 1.30556 1.43729 1.64184 1.69229 5.62885 6.63383 22.32151 22.40013 22.54383 22.59727 22.60249 31.38526 31.46766 41.51455 41.52665 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79064 -18.77689 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-0.34752 0.77625 0.88619 0.05036 0.18940 0.13099 0.04850 -0.03151 -0.46252 0.58423 -0.03840 0.09076 -0.23926 -0.06013 -0.14969 -0.10844 -0.05153 0.15745 0.19758 0.02570 -0.44012 -0.25132 0.06604 -0.08804 0.11997 -0.62057 0.13872 -0.55957 0.14217 0.14002 0.27393 -0.03855 0.01861 0.45250 -0.44481 -0.64967 0.05108 -0.32482 -0.54611 1.28588 0.73959 0.04098 0.44871 1.23695 -0.60841 0.16447 -1.64884 -0.77141 0.00315 0.29467 0.16341 0.07283 0.13703 -0.54176 0.11860 -0.03509 0.00439 -0.05923 0.12653 0.08049 -0.02951 0.00544 0.00173 0.01058 0.00005 0.00001 0.00000 0.00004 -0.00007 -0.00029 -0.00020 -0.00016 -0.00033 0.00191 0.00024 -0.00512 -0.00704 -0.01392 0.04134 0.02398 0.08906 -0.06233 0.06022 -0.00663 -0.06335 -0.06309 0.01704 -0.03057 -0.05558 -0.03701 0.12532 0.01602 -0.05559 0.14748 -0.15862 -0.04265 -0.00619 -0.02306 -0.01891 0.01515 0.03205 -0.00557 0.01872 0.00374 0.02355 0.00757 0.03063 0.02990 0.01476 0.00365 -0.00813 0.00438 0.00497 -0.00131 0.04787 -0.04520 -0.00615 -0.03263 0.02370 -0.04505 -0.01868 0.08171 0.05695 -0.12057 -0.00377 0.04403 0.00533 0.04719 -0.00846 -0.06509 0.01386 0.02688 0.06043 -0.01161 0.03040 -0.03089 -0.04669 -0.05268 0.00877 -0.00927 -0.03754 0.05760 0.06008 0.01552 -0.03870 -0.01596 0.01449 0.00536 0.05329 0.00513 0.01979 -0.15832 -0.00510 -0.05864 -0.04921 -0.06106 0.04790 0.00834 0.08795 0.13672 -0.15370 0.05875 0.16479 -0.24785 0.01722 -0.00493 0.09219 0.64200 0.65455 -0.51946 -0.65214 0.52857 0.51203 0.20669 -0.02042 -0.04578 -0.08807 0.03873 -0.00768 0.01321 0.01738 0.00929 -0.00800 -0.00339 -0.00162 -0.00194 -0.00323 -0.00324 -0.00050 -0.00006 0.00024 -0.00028 0.00052 0.00205 -0.00056 0.00292 0.00194 0.00210 0.00618 0.00543 -0.01132 0.00369 -0.00398 -0.00296 0.01245 -0.01554 0.02321 -0.00139 -0.03779 -0.02303 0.00965 -0.01717 -0.03273 -0.03002 0.07221 -0.00024 -0.05261 0.10895 -0.12809 -0.02710 -0.01947 -0.01288 0.00066 0.00945 0.02439 0.00628 0.03634 0.00136 0.04975 0.02031 0.04328 0.12785 0.23610 0.09870 -0.28671 -0.02869 0.00870 0.04010 -0.09391 -0.64628 0.24073 -0.04407 0.27479 -0.02653 -0.37515 1.50451 0.81435 -1.26268 0.24995 0.79046 0.01847 0.48819 -0.14334 -0.31319 -0.08877 -0.03914 0.04160 0.14863 -0.03198 0.15836 -0.10081 -0.91756 -0.36450 -0.09979 0.34589 0.19735 0.30516 0.23416 -0.38756 -0.28514 0.24366 -0.24360 0.02158 -0.20002 0.18972 -0.61669 -0.09081 0.15414 -0.57325 -0.43255 -0.11944 -0.04388 -0.28751 0.06485 -0.10614 -0.39186 -0.82738 1.35960 -0.08787 0.47423 -0.01964 -1.23505 -1.07251 1.33769 1.45115 -0.53731 -0.20728 -0.10213 0.12994 0.20354 0.42076 -0.17649 -0.12817 -0.06033 -0.08090 0.00870 0.12649 0.08004 0.00022 0.02333 0.02957 0.03135 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.22142 0.75392 1.00128 1.16190 1.41256 0.25199 0.36124 0.54627 0.02404 0.02031 0.02510 1.22253 0.75348 0.73208 1.42134 1.41528 0.07453 0.51443 0.53880 0.01476 0.02700 0.02191 1.13256 0.85909 0.98179 0.85517 1.25680 1.07236 1.03655 0.39214 0.22838 0.36674 1.13255 0.85911 0.98074 0.85364 1.25363 1.05622 1.06304 0.38960 0.22432 0.37786 1.15942 0.83090 0.82068 0.82960 0.86011 0.89789 1.23357 0.21974 0.19165 0.48171 1.15954 0.83071 0.83784 0.83290 0.83442 0.96470 1.17468 0.28807 0.14154 0.47757 1.17449 0.81392 0.74581 0.50098 0.87104 0.73346 0.91887 0.06707 -0.05108 0.03667 1.17454 0.81403 0.79381 0.22324 0.88309 0.85524 0.74492 0.05784 0.04717 0.14602 1.17423 0.81429 0.72645 0.70426 0.91475 0.93407 0.86626 0.19040 0.20238 0.13126 1.17423 0.81429 0.72645 0.70425 0.91466 0.93400 0.86645 0.19028 0.20231 0.13145 1.17446 0.81445 0.79413 0.07738 0.83531 0.86507 0.79963 0.07641 0.05009 0.14124 0.50739 0.25744 0.50557 0.24481 0.50831 0.25062 0.50830 0.25063 0.50557 0.24481 0.50739 0.25743 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br O O N N C C C C C H H H H H H 0.219970 0.263847 -0.181584 -0.190706 -0.525263 -0.541979 0.188773 0.260099 -0.658351 -0.658360 0.371830 0.235172 0.249621 0.241068 0.241066 0.249620 0.235176 0.00000 -1.24772922e+00 6.11461632e-01 -7.49698129e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1714 1.5542 -0.0019 3.5318 -72.4948 -95.8787 -80.0204 -0.9686 0.0070 0.0098 10.3031 -13.0807 2.7776 -0.9686 0.0070 0.0098 5.5795 52.2702 -0.0007 -34.8578 7.1780 0.0180 -4.9035 19.3077 -0.0069 0.0100 -1653.2257 -1188.7848 -255.5135 -63.8644 -0.2744 -71.0801 0.2582 -0.4493 0.1705 -486.4449 -371.1968 -226.2521 0.0768 -0.1411 -36.2949 0 -480.2432902 6.42E-9 7.664E-4 7.6601313,-9.7252038,2.0650725,-0.7201346,0.0051995,0.0072536 C01 [X(C5H6Br2N2O2)] -1.2477292 0.6114616 -0.0007497 @ 0.000031189 0.000289790 0.000001828 -0.000836658 -0.000108473 -0.000002134 -0.000696690 -0.000166704 0.000007244 -0.000218226 0.001528795 0.000014876 0.000536830 0.000165689 0.000007530 0.001470815 0.002946172 0.000010101 -0.000350415 -0.000246939 -0.000025422 0.001449836 -0.002077053 0.000003279 0.000103929 -0.000300216 0.000709056 0.000111391 -0.000284411 -0.000690604 -0.001664775 -0.002064326 -0.000034485 0.000116159 0.000154293 -0.000215468 -0.000065799 -0.000124347 -0.000136819 -0.000014394 0.000130572 -0.000071105 -0.000014843 0.000130075 0.000068680 -0.000070987 -0.000126591 0.000136546 0.000112639 0.000153674 0.000216897 279.87369999999993 AuxInfo=1/0/N:9,10,8,11,7,2,1,6,5,3,4/E:(1,2)/CRV:3.3,4.3,10.1,11.1/rA:17BrBrO1O1NNCC3CCC3HHHHHH/rB:;;;s1;s2;s5;s3s6s7;s7;s7;s4s5s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000006479 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H6Br2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.87369999999993 0 1 AuxInfo=1/0/N:9,10,8,11,7,2,1,6,5,3,4/E:(1,2)/CRV:3.3,4.3,10.1,11.1/rA:17BrBrO1O1NNCC3CCC3HHHHHH/rB:;;;s1;s2;s5;s3s6s7;s7;s7;s4s5s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13144.inp" -scrdir="/scratch/" chk=000006479-Freq.chk nprocshared=8 mem=21GB #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 000006479 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 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 (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| 0.003022 0.000776 0.014602 0.005360 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.645068e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 581.3591358620 124 278 124 40 40 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.87369999999993 AuxInfo=1/0/N:9,10,8,11,7,2,1,6,5,3,4/E:(1,2)/CRV:3.3,4.3,10.1,11.1/rA:17BrBrO1O1NNCC3CCC3HHHHHH/rB:;;;s1;s2;s5;s3s6s7;s7;s7;s4s5s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.831337 0.000000 5.416835 3.315046 0.000000 3.261510 3.252053 4.748732 0.000000 1.928228 4.079046 3.572438 2.396026 0.000000 4.098570 1.919029 2.384930 2.415041 2.232509 0.000000 3.017849 4.248171 2.511788 3.652129 1.487579 2.370677 0.000000 4.247995 2.941581 1.246803 3.590566 2.358117 1.397250 1.573391 0.000000 3.531811 5.196868 3.103747 4.646235 2.520272 3.445887 1.545847 2.544012 0.000000 3.531942 5.196798 3.104096 4.646276 2.520235 3.445868 1.545795 2.544135 2.565367 0.000000 2.894549 2.951766 3.614859 1.242393 1.392379 1.461692 2.441857 2.407452 3.521189 3.521109 0.000000 3.217566 6.143938 4.129188 5.107150 2.852656 4.310643 2.180532 3.508884 1.104421 2.793548 4.082938 0.000000 4.575277 5.535654 2.860507 5.531480 3.456114 3.947558 2.177222 2.768436 1.102952 2.815533 4.347153 1.796052 0.000000 3.745451 4.976603 3.397839 4.435160 2.730538 3.397738 2.199620 2.796799 1.103041 3.526780 3.442139 1.793927 1.795664 0.000000 3.745302 4.976709 3.398760 4.435135 2.730327 3.397865 2.199587 2.797247 3.526795 1.103045 3.441953 3.800534 3.829861 4.374238 0.000000 4.575498 5.535232 2.860589 5.531340 3.456050 3.947268 2.177173 2.768294 2.815747 1.102959 4.346916 3.153065 2.616124 3.829889 1.795656 0.000000 3.218023 6.144014 4.129329 5.107496 2.852851 4.310761 2.180487 3.508963 2.793315 1.104415 4.083117 2.566308 3.152361 3.800471 1.793928 1.796061 0.000000 C5H6Br2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.87369999999993 AuxInfo=1/0/N:9,10,8,11,7,2,1,6,5,3,4/E:(1,2)/CRV:3.3,4.3,10.1,11.1/rA:17BrBrO1O1NNCC3CCC3HHHHHH/rB:;;;s1;s2;s5;s3s6s7;s7;s7;s4s5s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 1.0262471 0.3284803 0.2633282 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= 2926 NPrTT= 14415 LenC2= 2857 LenP2D= 10448. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -479.918621897397 -479.807775758664 0.110846138733 -479.962977508963 -0.155201750299 -478.611228641947 1.351748867015 -480.118844235842 -1.507615593895 -480.108476423954 0.010367811888 -480.178105068177 -0.069628644223 -480.240084395792 -0.061979327615 -480.241311881332 -0.001227485540 -480.242780439445 -0.001468558113 -480.243207017647 -0.000426578201 -480.243261418284 -0.000054400637 -480.243267701686 -0.000006283402 -480.243267924290 -0.000000222604 -480.243267951738 -0.000000027448 -480.243267953319 -0.000000001582 -480.243267953385 -0.000000000065 -480.243267953376 0.000000000008 -480.243267953 18 4.604360165617e+02 -2.274726983629e+03 7.526885632517e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078273. IVT= 66648 IEndB= 66648 NGot= 2818572288 MDV= 2788470516 LenX= 2788470516 LenY= 2788454699 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2818571990 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31063917. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 52 vectors produced by pass 0 Test12= 6.22D-15 1.85D-09 XBig12= 3.36D+02 8.96D+00. AX will form 52 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.22D-15 1.85D-09 XBig12= 1.79D+02 2.86D+00. 51 vectors produced by pass 2 Test12= 6.22D-15 1.85D-09 XBig12= 1.03D+00 1.61D-01. 51 vectors produced by pass 3 Test12= 6.22D-15 1.85D-09 XBig12= 1.28D-03 4.16D-03. 39 vectors produced by pass 4 Test12= 6.22D-15 1.85D-09 XBig12= 6.31D-07 1.23D-04. 12 vectors produced by pass 5 Test12= 6.22D-15 1.85D-09 XBig12= 7.77D-11 1.08D-06. 2 vectors produced by pass 6 Test12= 6.22D-15 1.85D-09 XBig12= 9.32D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-15 Solved reduced A of dimension 258 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.293 -0.525 116.086 -0.001 -0.002 54.261 290.133 16.359 256.018 -0.004 -0.006 78.180 (Enter /mnt/data/applications/G09/g09/l716.exe) PT414S 2017-04-14T12:19:19.000+02:00 -18.79064 -18.77689 -14.10735 -14.09263 -10.06795 -10.04990 -10.00963 -9.92180 -9.92179 -1.01645 -0.99328 -0.93125 -0.87456 -0.78604 -0.75658 -0.73016 -0.65895 -0.62831 -0.57156 -0.56184 -0.47846 -0.46166 -0.44050 -0.43461 -0.41041 -0.39693 -0.39542 -0.39373 -0.37127 -0.36233 -0.35883 -0.34790 -0.31410 -0.30433 -0.29299 -0.28581 -0.26974 -0.25404 -0.24695 -0.23187 -0.15108 -0.12332 -0.07958 -0.01623 0.03051 0.03208 0.03263 0.04228 0.05181 0.05810 0.06775 0.08488 0.09736 0.11193 0.11421 0.13264 0.15098 0.16048 0.16093 0.17088 0.18376 0.18776 0.21342 0.22948 0.25398 0.27993 0.27994 0.28486 0.30926 0.31050 0.31622 0.34644 0.36076 0.36811 0.37051 0.38075 0.39413 0.40655 0.42605 0.43752 0.45137 0.45233 0.47145 0.47704 0.50285 0.50519 0.54741 0.57851 0.58399 0.64956 0.65756 0.68483 0.76290 0.77347 0.79866 0.80802 0.85323 0.86418 0.89567 0.93304 0.95000 0.96659 1.02100 1.04999 1.08205 1.09096 1.11130 1.15339 1.22203 1.30556 1.43730 1.64184 1.69230 5.62877 6.63377 22.32152 22.40013 22.54383 22.59727 22.60249 31.38526 31.46766 41.51455 41.52665 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br O O N N C C C C C H H H H H H 0.219898 0.263852 -0.181608 -0.190711 -0.525266 -0.541978 0.188771 0.260158 -0.658339 -0.658347 0.371857 0.235177 0.249615 0.241065 0.241062 0.249614 0.235181 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br O O N N C C C C C 0.219898 0.263852 -0.181608 -0.190711 -0.525266 -0.541978 0.188771 0.260158 0.067517 0.067510 0.371857 0.00000 -1.03444418e+00 9.27514320e-01 3.63797559e-04 1.57293012e+02 -5.25380610e-01 1.16086003e+02 -9.67936335e-04 -2.37665138e-03 5.42605843e+01 -6.1065 -0.0002 0.0005 0.0008 7.3512 13.4339 51.2258 65.8302 87.3390 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.1607 65.8014 87.3225 114.1088 163.6642 170.6479 201.2864 217.3099 234.2909 238.8629 249.5337 290.8112 319.6852 420.8073 466.4248 584.3425 631.9666 666.7410 672.1443 696.0679 810.5358 916.4783 936.2433 998.0824 999.3423 1053.1156 1121.8476 1175.3105 1175.5926 1207.1273 1250.3585 1375.7410 1393.0217 1457.0586 1457.5089 1473.7398 1480.5213 1671.7667 1720.4934 2995.5329 2997.7184 3097.4128 3101.5786 3109.0771 3113.8568 5.4367 6.6914 7.2383 17.8593 6.8262 8.2558 1.0648 18.9678 1.2734 3.8878 3.5285 4.6740 3.0930 4.1346 5.4826 6.9409 4.2537 11.6342 7.0436 8.3395 6.2113 2.9201 1.5147 3.1359 1.2857 11.0069 4.4837 4.0365 3.0349 4.8572 5.5335 1.1836 1.1908 1.0480 1.0464 1.0582 1.0529 12.4199 12.7731 1.0344 1.0349 1.1009 1.1003 1.1016 1.1011 0.0084 0.0171 0.0325 0.1370 0.1077 0.1416 0.0254 0.5277 0.0412 0.1307 0.1294 0.2329 0.1862 0.4314 0.7027 1.3964 1.0009 3.0472 1.8749 2.3806 2.4043 1.4451 0.7823 1.8406 0.7565 7.1923 3.3247 3.2851 2.4712 4.1700 5.0970 1.3199 1.3614 1.3108 1.3098 1.3542 1.3598 20.4512 22.2768 5.4689 5.4796 6.2229 6.2362 6.2738 6.2902 4.2992 0.0216 1.1545 0.0676 2.6727 1.8143 0.0211 1.0100 0.4501 0.8764 0.5632 3.8092 0.4463 13.9033 2.7922 9.3230 39.3191 15.8063 53.3053 13.1949 12.4714 41.7458 1.0424 6.6990 0.4846 64.2255 19.5312 14.0035 18.6484 24.8163 84.3837 20.2641 18.1098 5.8584 1.8502 14.0586 19.5801 526.8252 153.4147 9.3487 9.3945 5.6546 14.7142 8.1205 14.1535 35 35 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.06 0.00 0.00 0.08 0.00 0.00 -0.16 0.00 0.00 -0.03 0.00 0.00 -0.35 0.00 0.00 -0.04 0.00 0.00 -0.10 0.00 0.00 -0.12 -0.07 0.22 0.06 0.07 -0.22 0.06 0.00 0.00 -0.12 -0.07 0.20 0.11 -0.09 0.23 0.23 -0.11 0.39 -0.05 0.11 -0.39 -0.05 0.09 -0.23 0.23 0.07 -0.20 0.11 0.00 0.00 0.12 0.00 0.00 0.02 0.00 0.00 0.28 0.00 0.00 -0.27 0.00 0.00 -0.13 0.00 0.00 -0.08 0.00 0.00 -0.10 0.00 0.00 0.08 0.17 -0.03 -0.19 -0.17 0.03 -0.19 0.00 0.00 -0.18 0.16 -0.08 -0.36 0.12 -0.01 -0.14 0.33 -0.02 -0.13 -0.33 0.02 -0.13 -0.12 0.01 -0.14 -0.16 0.08 -0.35 0.00 0.00 0.01 0.00 0.00 0.10 0.00 0.00 -0.16 0.00 0.00 -0.40 0.00 0.00 0.24 0.00 0.00 -0.18 0.00 0.00 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