Gaussian 09 GINC-KIMIK2025 CBGUSER 000292604 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 293.9216999999999 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,4,5,6,13,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2/rA:20BrBrN2C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s4;s5;s9;s10s11;s1s2s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11243.inp" -scrdir="/scratch/" chk=000292604.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292604 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 4 4 4 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 13 5 6 5 7 9 10 8 13 8 14 15 11 16 12 17 12 18 19 20 1.9496 1.9496 1.3877 1.3336 1.4275 1.4281 1.4301 1.4354 1.4285 1.4966 1.3747 1.0908 1.0864 1.3715 1.0893 1.3698 1.0922 1.429 1.0896 1.0903 1.1071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 5 7 3 3 4 3 3 8 4 4 8 6 6 7 4 4 11 5 5 12 9 9 12 10 10 11 1 1 1 2 2 6 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 6 7 9 9 4 10 10 8 13 13 8 14 14 7 15 15 11 16 16 12 17 17 12 18 18 11 19 19 2 6 20 6 20 20 117.7462 118.2314 118.8065 122.9621 121.5709 118.5826 119.8465 124.6056 112.0647 123.3297 119.9927 119.0287 120.9787 117.8532 120.136 122.0108 120.2468 118.6931 121.0601 119.5822 118.0761 122.3417 120.7467 120.8043 118.449 120.7713 120.7124 118.5163 109.5202 106.2946 109.3943 106.2936 109.3961 115.7686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 6 6 5 5 7 7 9 9 5 5 9 9 5 5 7 7 3 3 4 4 3 3 13 13 3 3 3 8 8 8 4 4 14 14 4 4 16 16 5 5 17 17 9 9 18 18 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 5 5 6 6 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 13 13 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 4 10 8 13 3 10 3 10 8 14 8 14 11 16 11 16 12 17 12 17 7 15 7 15 1 2 20 1 2 20 6 15 6 15 12 18 12 18 11 19 11 19 10 19 10 19 -0.0012 179.9998 0.0001 -179.9987 0.0013 -179.9997 -179.9985 0.0005 -0.0002 179.9995 179.9996 -0.0007 -0.0005 179.9997 179.9997 -0.0001 179.9992 -0.0003 0.0002 -179.9993 0.0009 -179.9986 179.9996 0.0001 58.347 -58.2771 -179.9659 -121.6519 121.7241 0.0353 -0.0008 179.9986 179.9995 -0.001 0.0 -179.9996 179.9997 0.0001 -0.0008 179.9993 179.9987 -0.0011 0.0007 -179.9994 -179.9997 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 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= 4095 NPrTT= 20364 LenC2= 3961 LenP2D= 14045. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 146 RedAO= T EigKep= 6.37D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00811 0.01466 0.01689 0.01710 0.01729 0.01917 0.01933 0.01953 0.02020 0.02079 0.02092 0.02127 0.02170 0.02243 0.02285 0.07643 0.09935 0.13087 0.16000 0.16000 0.16000 0.16000 0.16026 0.16035 0.16158 0.17255 0.22009 0.22225 0.22689 0.23395 0.23498 0.24418 0.24633 0.25314 0.26234 0.32800 0.34564 0.34728 0.34775 0.34861 0.34912 0.35120 0.36092 0.36649 0.38670 0.39524 0.39898 0.40423 0.41862 0.46299 0.48773 0.49813 0.50280 0.57549 RFO step: Lambda=-2.33122739D-06. 1 2 0.00110693 0.00000076 0.00000060 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3.81559 3.81549 2.61424 2.54267 2.74424 2.70477 2.70678 2.70793 2.71663 2.85131 2.63814 2.07106 2.06874 2.63900 2.07231 2.63826 2.06736 2.71012 2.07011 2.06995 2.07415 2.06397 2.04929 2.08164 2.15225 2.13641 2.06514 2.08163 2.15317 2.07313 2.05689 2.08794 2.08984 2.10541 2.07560 2.09618 2.11141 2.09834 2.07954 2.10531 2.09720 2.05245 2.13354 2.10278 2.09739 2.08302 2.10479 2.09588 2.08252 1.93367 1.94903 1.83092 1.94912 1.83097 1.96354 0.00001 -3.14157 -0.00002 -3.14154 0.00001 3.14159 -3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 -0.00001 0.00001 -3.14159 0.00002 -3.14157 3.14155 -0.00004 1.08841 -1.08763 -3.14126 -2.05312 2.05402 0.00040 -0.00001 3.14158 3.14158 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00019 0.00019 -0.00023 -0.00033 0.00004 -0.00006 -0.00025 -0.00020 0.00026 -0.00028 -0.00047 -0.00003 -0.00008 -0.00008 -0.00005 -0.00013 0.00002 -0.00020 -0.00006 -0.00007 -0.00005 0.00013 -0.00005 -0.00004 0.00010 -0.00003 0.00002 0.00001 -0.00014 -0.00027 0.00040 0.00004 0.00001 -0.00004 0.00006 -0.00001 -0.00005 0.00002 0.00008 -0.00011 -0.00002 0.00010 -0.00009 0.00000 -0.00013 0.00013 0.00003 -0.00014 0.00011 -0.00014 0.00004 0.00000 0.00003 0.00000 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00007 0.00000 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00025 -0.00003 -0.00003 0.00029 -0.00003 -0.00031 -0.00013 0.00015 -0.00094 0.00013 -0.00003 -0.00007 0.00018 -0.00004 0.00013 -0.00001 -0.00042 -0.00002 -0.00002 -0.00006 0.00016 -0.00012 -0.00004 0.00016 0.00001 0.00018 -0.00020 -0.00019 0.00065 -0.00046 0.00004 0.00013 -0.00017 0.00010 0.00009 -0.00019 0.00014 0.00013 -0.00026 0.00020 0.00002 -0.00022 -0.00002 -0.00025 0.00027 -0.00008 -0.00021 0.00029 -0.00048 0.00008 -0.00025 0.00008 -0.00024 0.00077 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 0.00025 -0.00001 -0.00026 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00137 0.00137 -0.00056 -0.00058 0.00014 -0.00010 -0.00048 -0.00048 0.00064 -0.00059 -0.00102 -0.00004 -0.00014 -0.00016 -0.00009 -0.00024 0.00008 -0.00031 -0.00015 -0.00017 -0.00016 0.00039 -0.00017 -0.00013 0.00029 -0.00007 -0.00007 0.00015 -0.00046 -0.00125 0.00171 0.00012 0.00008 -0.00019 0.00019 0.00004 -0.00023 0.00004 0.00053 -0.00057 -0.00016 0.00064 -0.00048 -0.00004 -0.00078 0.00082 0.00014 -0.00085 0.00071 -0.00076 0.00008 0.00018 0.00007 0.00018 0.00024 0.00000 -0.00003 0.00003 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 0.00003 0.00004 -0.00045 0.00044 0.00000 -0.00051 0.00037 -0.00007 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00162 0.00162 -0.00059 -0.00062 0.00043 -0.00013 -0.00079 -0.00060 0.00079 -0.00153 -0.00088 -0.00007 -0.00021 0.00002 -0.00013 -0.00011 0.00007 -0.00073 -0.00016 -0.00019 -0.00022 0.00055 -0.00029 -0.00017 0.00046 -0.00006 0.00011 -0.00005 -0.00065 -0.00060 0.00125 0.00015 0.00021 -0.00036 0.00029 0.00013 -0.00042 0.00018 0.00066 -0.00083 0.00004 0.00066 -0.00070 -0.00006 -0.00104 0.00109 0.00006 -0.00106 0.00100 -0.00124 0.00016 -0.00006 0.00015 -0.00006 0.00100 0.00000 -0.00002 0.00003 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 0.00003 0.00003 -0.00071 0.00068 -0.00001 -0.00077 0.00062 -0.00007 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.81721 3.81712 2.61365 2.54205 2.74468 2.70464 2.70599 2.70733 2.71742 2.84978 2.63725 2.07099 2.06852 2.63902 2.07218 2.63815 2.06743 2.70939 2.06995 2.06976 2.07393 2.06452 2.04901 2.08147 2.15271 2.13635 2.06525 2.08158 2.15252 2.07253 2.05814 2.08809 2.09005 2.10505 2.07589 2.09631 2.11099 2.09851 2.08020 2.10448 2.09724 2.05311 2.13284 2.10273 2.09635 2.08411 2.10484 2.09482 2.08352 1.93243 1.94919 1.83086 1.94927 1.83091 1.96454 0.00000 3.14159 0.00001 -3.14158 -0.00001 -3.14159 3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00001 -0.00001 3.14159 -0.00001 3.14159 3.14158 -0.00001 1.08770 -1.08695 -3.14127 -2.05389 2.05465 0.00032 0.00001 -3.14159 -3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000471 0.000111 0.004341 0.001107 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.398628e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 4 4 4 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 13 5 6 5 7 9 10 8 13 8 14 15 11 16 12 17 12 18 19 20 2.0191 2.0191 1.3834 1.3455 1.4522 1.4313 1.4324 1.433 1.4376 1.5088 1.396 1.096 1.0947 1.3965 1.0966 1.3961 1.094 1.4341 1.0955 1.0954 1.0976 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 5 7 3 3 4 3 3 8 4 4 8 6 6 7 4 4 11 5 5 12 9 9 12 10 10 11 1 1 1 2 2 6 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 6 7 9 9 4 10 10 8 13 13 8 14 14 7 15 15 11 16 16 12 17 17 12 18 18 11 19 19 2 6 20 6 20 20 118.2565 117.4159 119.2691 123.315 122.4073 118.324 119.2687 123.3673 118.7815 117.8512 119.63 119.7388 120.6311 118.923 120.102 120.9749 120.2258 119.1489 120.6253 120.1606 117.5967 122.2427 120.4806 120.1714 119.3481 120.5953 120.085 119.3197 110.7913 111.671 104.9043 111.6762 104.9066 112.5025 -DE/DX = 0.0001|-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 = -0.0003|-DE/DX = 0.0004|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 6 6 5 5 7 7 9 9 5 5 9 9 5 5 7 7 3 3 4 4 3 3 13 13 3 3 3 8 8 8 4 4 14 14 4 4 16 16 5 5 17 17 9 9 18 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 5 5 6 6 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 13 13 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 4 10 8 13 3 10 3 10 8 14 8 14 11 16 11 16 12 17 12 17 7 15 7 15 1 2 20 1 2 20 6 15 6 15 12 18 12 18 11 19 11 19 10 19 10 0.0004 180.0011 -0.0013 -179.9973 0.0003 -180.0004 180.0003 -0.0004 -0.0002 -180.0002 179.9998 -0.0002 0.0002 180.0002 -179.9998 0.0002 -180.0002 -0.0003 0.0004 180.0003 0.0014 180.0015 179.9974 -0.0025 62.3612 -62.3169 -179.9811 -117.635 117.6869 0.0227 -0.0006 -180.0007 -180.0006 -0.0006 0.0 -180.0 180.0 -0.0001 -0.0002 -180.0002 179.9999 -0.0001 0.0 180.0 -179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.9216999999999 AuxInfo=1/0/N:11,12,9,10,7,8,4,5,6,13,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2/rA:20BrBrN2C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s4;s5;s9;s10s11;s1s2s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.184717 0.000000 3.012756 3.011934 0.000000 5.102145 5.102044 2.457155 0.000000 4.254323 4.253688 1.387666 1.427507 0.000000 2.770950 2.770930 1.333564 2.756126 2.329607 0.000000 4.932645 4.933057 2.830587 1.428109 2.450705 2.401119 0.000000 3.907800 3.908393 2.445974 2.427360 2.791371 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-0.11916 0.07313 -0.02262 -0.06097 -0.00657 0.03104 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21656 0.76653 1.37536 1.22273 1.04946 0.52414 0.40313 0.24903 0.02803 0.02263 0.02577 1.21656 0.76652 1.37540 1.22247 1.04966 0.52415 0.40293 0.24920 0.02803 0.02262 0.02577 1.15976 0.83019 0.88965 0.76193 0.96707 1.13011 0.82988 -0.10602 0.19540 0.26787 1.17432 0.81388 0.75945 0.39167 0.93097 0.91958 0.77500 -0.16273 -0.23755 0.20958 1.17436 0.81381 0.76683 0.40193 0.87186 0.93794 0.77982 0.10243 0.02515 0.20618 1.17437 0.81402 0.76966 0.31612 0.88670 0.90761 0.78609 -0.25593 0.06583 0.23626 1.17438 0.81400 0.75902 0.52101 0.93826 0.94343 0.73711 0.03220 0.13759 0.22842 1.17434 0.81406 0.75353 0.52110 0.94232 0.92102 0.77449 0.09411 0.13367 0.23049 1.17435 0.81402 0.75419 0.53492 0.91626 0.95182 0.76355 0.06702 0.17212 0.24283 1.17438 0.81399 0.75790 0.53194 0.93503 0.93921 0.74762 0.00843 0.18371 0.22046 1.17439 0.81411 0.75562 0.53086 0.95090 0.91848 0.75052 0.15677 -0.04220 0.23694 1.17439 0.81411 0.75731 0.52814 0.94010 0.93014 0.74842 0.01903 0.06375 0.24054 1.17455 0.81384 0.71172 1.05592 0.93645 0.85787 0.74227 0.18131 0.34710 0.15384 0.51662 0.23347 0.51678 0.23911 0.51817 0.24188 0.51196 0.21668 0.51809 0.24566 0.51740 0.24325 0.50475 0.14292 -3.0866 -3.1685 0.0000 4.4234 -88.5768 -84.2761 -98.9009 -7.5416 -0.0007 -0.0035 2.0078 6.3085 -8.3163 -7.5416 -0.0007 -0.0035 -235.6306 -59.1298 -0.0430 -69.6875 -34.5929 -0.0215 -56.2664 -9.4031 -0.0156 0.0069 -3570.6734 -758.2624 -558.4486 -260.1863 -0.1980 -188.8999 0.0694 -0.1733 0.1346 -694.4585 -746.2940 -237.3750 0.0291 -0.0668 -32.7612 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.9216999999999 AuxInfo=1/0/N:11,12,9,10,7,8,4,5,6,13,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2/rA:20BrBrN2C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s4;s5;s9;s10s11;s1s2s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.323811 0.000000 3.358855 3.358487 0.000000 5.400915 5.401108 2.485153 0.000000 4.606234 4.606056 1.383398 1.452191 0.000000 2.933177 2.933217 1.345523 2.798972 2.342362 0.000000 5.112717 5.113205 2.854483 1.431302 2.464058 2.440654 0.000000 3.988846 3.989363 2.450469 2.444040 2.791182 1.437577 1.396043 0.000000 6.749697 6.749897 3.770771 1.432365 2.488869 4.229058 2.520387 3.777310 0.000000 5.471804 5.471376 2.418328 2.489388 1.432975 3.643814 3.776198 4.224143 2.853081 0.000000 7.331071 7.331051 4.228875 2.452715 2.846004 5.030593 3.782632 4.895539 1.396499 2.458450 0.000000 6.773629 6.773334 3.697088 2.845024 2.452104 4.793882 4.274972 5.074818 2.457385 1.396106 1.434134 0.000000 2.019125 2.019071 2.458050 4.307543 3.727296 1.508848 3.804235 2.523875 5.737906 4.875442 6.503748 6.138875 0.000000 6.012241 6.012894 3.950434 2.192259 3.465462 3.444804 1.095959 2.170061 2.772543 4.673644 4.159614 4.940682 4.691870 0.000000 4.205254 4.206010 3.423889 3.446415 3.884904 2.200833 2.172664 1.094728 4.685726 5.317680 5.890898 6.153773 2.719206 2.517864 0.000000 7.474723 7.475093 4.664458 2.187331 3.480261 4.896139 2.762938 4.148458 1.096620 3.949700 2.170961 3.456443 6.383790 2.562527 4.882411 0.000000 5.286514 5.285805 2.607969 3.467326 2.168566 3.949359 4.630898 4.826312 3.946737 1.093998 3.465124 2.185322 4.925977 5.605409 5.892120 5.043314 0.000000 8.401643 8.401654 5.323908 3.448440 3.941299 6.107434 4.680181 5.883413 2.165168 3.441219 1.095456 2.190144 7.589142 4.879350 6.834696 2.505707 4.363416 0.000000 7.539386 7.538968 4.579865 3.940243 3.447479 5.765042 5.370343 6.143347 3.440322 2.163823 2.189766 1.095372 7.037846 6.019635 7.228430 4.350377 2.528954 2.507416 0.000000 2.534086 2.534073 3.383832 4.821136 4.520791 2.179217 4.006341 2.613196 6.240719 5.782830 7.167645 6.970968 1.097592 4.702455 2.341595 6.735713 5.939476 8.227399 7.926540 0.000000 0.7445454 0.2346706 0.2153610 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= 145 145 145 145 145 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 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= 4095 NPrTT= 20364 LenC2= 3953 LenP2D= 13947. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 146 RedAO= T EigKep= 6.84D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -466.016357843574 -466.062155616959 -0.045797773385 -466.143703429189 -0.081547812230 -466.148830411058 -0.005126981868 -466.159343201137 -0.010512790079 -466.160228282862 -0.000885081725 -466.160257896911 -0.000029614048 -466.160276643216 -0.000018746305 -466.160277394441 -0.000000751225 -466.160277489168 -0.000000094727 -466.160277499862 -0.000000010694 -466.160277500367 -0.000000000505 -466.160277500429 -0.000000000062 -466.160277500446 -0.000000000017 -466.160277500 14 4.466363035692e+02 -2.399618850398e+03 8.233690266715e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255024. IVT= 84290 IEndB= 84290 NGot= 939524096 MDV= 881857261 LenX= 881857261 LenY= 881835504 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.21435721e+00 -1.24659027e+00 3.61753948e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.015270299 0.008784514 0.024244335 0.015284256 0.008794609 -0.024238616 -0.025994110 0.003253851 0.000008524 -0.006853618 -0.009074804 0.000001911 0.011377597 0.013005245 -0.000003508 0.000456213 -0.004456239 -0.000004186 -0.016393328 -0.003782024 0.000001670 0.015816011 0.005009115 -0.000000748 0.009843497 -0.014711962 0.000004146 0.021289332 0.000807388 0.000000248 -0.012639382 0.012162374 -0.000002576 -0.019102277 0.001379100 -0.000000955 -0.000147291 -0.016747352 -0.000015007 -0.001178296 -0.003352959 0.000000525 0.003272950 -0.004213878 0.000001030 -0.002560538 -0.004316616 0.000001063 0.001445738 0.000553151 0.000000497 -0.003904285 -0.001383370 0.000000146 -0.001379325 0.003336896 -0.000001320 -0.003903441 0.004952961 0.000002823 0.025994110 0.009442798 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -466.173782312048 -466.173813910664 -0.000031598616 -466.173804847280 0.000009063385 -466.173817674668 -0.000012827388 -466.173818006368 -0.000000331700 -466.173818033470 -0.000000027102 -466.173818040841 -0.000000007370 -466.173818041010 -0.000000000170 -466.173818041067 -0.000000000056 -466.173818041055 0.000000000012 -466.173818041 10 4.461308473308e+02 -2.375966236130e+03 8.117640876894e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255024. IVT= 84290 IEndB= 84290 NGot= 939524096 MDV= 881857261 LenX= 881857261 LenY= 881835504 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= 10731 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 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 -14.015707 -10.012221 -9.974483 -9.959819 -9.942691 -9.942324 -9.938753 -9.929085 -9.928706 -9.927274 -9.921137 -0.890562 -0.798661 -0.778718 -0.753501 -0.725815 -0.706641 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-0.01555 -0.16125 0.00021 -0.07308 -0.02936 0.07185 0.08504 0.02384 -0.15652 0.09554 0.00474 0.05333 -0.00848 0.02598 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21770 0.76960 1.33437 1.26611 1.03699 0.51368 0.45017 0.26730 0.02829 0.02440 0.02144 1.21770 0.76960 1.33436 1.26600 1.03711 0.51365 0.45007 0.26738 0.02829 0.02439 0.02144 1.15975 0.83025 0.88782 0.77447 0.95737 1.13844 0.82711 -0.10975 0.21655 0.26280 1.17435 0.81389 0.75927 0.40955 0.92745 0.91307 0.76903 -0.16707 -0.23721 0.21017 1.17438 0.81384 0.76611 0.40721 0.87055 0.93174 0.77903 0.08202 0.03756 0.21318 1.17440 0.81406 0.76961 0.32599 0.88150 0.89840 0.78687 -0.26050 0.07304 0.22086 1.17441 0.81401 0.75834 0.53724 0.92917 0.94155 0.73287 0.03289 0.14028 0.22991 1.17438 0.81408 0.75546 0.52426 0.93480 0.91550 0.76576 0.09391 0.10974 0.24034 1.17438 0.81405 0.75336 0.55227 0.91026 0.94404 0.75992 0.05997 0.17137 0.24616 1.17441 0.81400 0.75799 0.54681 0.92589 0.93987 0.74097 0.00381 0.18227 0.22305 1.17442 0.81413 0.75629 0.54114 0.94602 0.91090 0.74309 0.15284 -0.03678 0.23980 1.17443 0.81414 0.75732 0.53973 0.93046 0.92626 0.74341 0.02992 0.05804 0.24342 1.17467 0.81387 0.71559 1.07065 0.90364 0.86592 0.70981 0.16666 0.29479 0.18776 0.51391 0.23720 0.51362 0.25039 0.51449 0.24763 0.51087 0.21728 0.51509 0.25047 0.51465 0.24798 0.51014 0.14299 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br N C C C C C C C C C C H H H H H H H 0.069948 0.070000 0.055191 0.427484 -0.075617 0.315779 -0.290687 -0.328240 -0.385769 -0.309064 -0.241849 -0.217133 -0.903338 0.248895 0.235990 0.237876 0.271855 0.234447 0.237367 0.346865 0.00000 -1.45711486e+00 -1.31219171e+00 -3.91210717e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7036 -3.3353 -0.0001 4.9840 -89.9208 -84.8121 -99.2066 -7.5257 -0.0013 -0.0037 1.3924 6.5011 -7.8934 -7.5257 -0.0013 -0.0037 -273.7157 -55.0081 -0.0402 -79.6576 -30.0521 -0.0227 -61.6548 -7.9844 -0.0123 0.0038 -4062.4228 -715.3812 -595.7495 -233.5028 -0.1692 -184.3717 0.0478 -0.1410 0.0989 -761.1097 -815.8618 -241.0558 0.0004 -0.0497 -26.0081 0 -466.173818 6.365E-9 1.83E-4 1.0351896,4.8333786,-5.8685682,-5.5951995,-0.0009681,-0.002737 C01 [X(C10H7Br2N1)] -1.4571149 -1.3121917 -0.0000391 @ 0.000079818 0.000145389 0.000114374 0.000079394 0.000145455 -0.000115178 -0.000020008 -0.000366598 -0.000000574 -0.000265376 -0.000183822 0.000000299 0.000077827 0.000283183 -0.000001510 0.000400652 0.000290321 0.000002952 0.000448368 0.000135132 0.000000358 -0.000698377 -0.000286621 -0.000001700 0.000256475 0.000043466 -0.000000100 0.000089939 -0.000167251 0.000000763 0.000041002 0.000255732 0.000000010 -0.000067377 -0.000234062 0.000000099 -0.000465893 -0.000224549 0.000000159 0.000027975 0.000017393 0.000000048 -0.000069857 0.000039965 -0.000000209 -0.000066563 0.000083291 -0.000000062 -0.000069720 0.000058495 -0.000000013 0.000072108 -0.000116149 0.000000075 0.000142939 0.000026417 -0.000000100 0.000006675 0.000054815 0.000000309 293.9216999999999 AuxInfo=1/0/N:11,12,9,10,7,8,4,5,6,13,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2/rA:20BrBrN2C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s4;s5;s9;s10s11;s1s2s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000292604 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H7Br2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.9216999999999 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,4,5,6,13,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2/rA:20BrBrN2C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s4;s5;s9;s10s11;s1s2s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11599.inp" -scrdir="/scratch/" chk=000292604-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292604 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000691 0.000194 0.010247 0.002273 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.351978e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 651.8974414715 146 330 146 44 44 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 0 293.9216999999999 AuxInfo=1/0/N:11,12,9,10,7,8,4,5,6,13,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2/rA:20BrBrN2C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s4;s5;s9;s10s11;s1s2s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.323811 0.000000 3.358855 3.358487 0.000000 5.400915 5.401108 2.485153 0.000000 4.606234 4.606056 1.383398 1.452191 0.000000 2.933177 2.933217 1.345523 2.798972 2.342363 0.000000 5.112718 5.113205 2.854484 1.431302 2.464058 2.440655 0.000000 3.988846 3.989363 2.450470 2.444040 2.791182 1.437578 1.396043 0.000000 6.749698 6.749898 3.770771 1.432366 2.488869 4.229058 2.520387 3.777311 0.000000 5.471804 5.471377 2.418328 2.489389 1.432975 3.643815 3.776199 4.224144 2.853081 0.000000 7.331071 7.331051 4.228876 2.452716 2.846004 5.030593 3.782632 4.895539 1.396498 2.458451 0.000000 6.773629 6.773334 3.697088 2.845024 2.452104 4.793883 4.274972 5.074818 2.457385 1.396106 1.434134 0.000000 2.019125 2.019071 2.458050 4.307543 3.727297 1.508848 3.804236 2.523876 5.737906 4.875443 6.503749 6.138875 0.000000 6.012240 6.012894 3.950434 2.192259 3.465462 3.444804 1.095959 2.170061 2.772544 4.673644 4.159614 4.940682 4.691870 0.000000 4.205254 4.206011 3.423890 3.446415 3.884905 2.200833 2.172665 1.094728 4.685727 5.317681 5.890898 6.153773 2.719206 2.517863 0.000000 7.474723 7.475094 4.664459 2.187332 3.480261 4.896139 2.762938 4.148458 1.096620 3.949700 2.170961 3.456442 6.383791 2.562528 4.882412 0.000000 5.286514 5.285806 2.607968 3.467326 2.168566 3.949359 4.630898 4.826312 3.946737 1.093997 3.465123 2.185322 4.925977 5.605409 5.892120 5.043314 0.000000 8.401643 8.401654 5.323908 3.448441 3.941299 6.107434 4.680180 5.883414 2.165168 3.441219 1.095455 2.190144 7.589143 4.879350 6.834696 2.505707 4.363415 0.000000 7.539386 7.538968 4.579865 3.940243 3.447479 5.765042 5.370343 6.143347 3.440322 2.163823 2.189766 1.095372 7.037846 6.019635 7.228430 4.350377 2.528953 2.507417 0.000000 2.534086 2.534072 3.383833 4.821136 4.520791 2.179216 4.006342 2.613197 6.240720 5.782830 7.167646 6.970968 1.097591 4.702455 2.341595 6.735714 5.939476 8.227399 7.926540 0.000000 C10H7Br2N 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 0 293.9216999999999 AuxInfo=1/0/N:11,12,9,10,7,8,4,5,6,13,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2/rA:20BrBrN2C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s4;s5;s9;s10s11;s1s2s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.7445453 0.2346706 0.2153610 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= 4095 NPrTT= 20364 LenC2= 3953 LenP2D= 13947. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 146 RedAO= T EigKep= 6.84D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -466.040875538160 -466.078701666560 -0.037826128400 -466.155593641229 -0.076891974669 -466.157710822037 -0.002117180808 -466.172783891485 -0.015073069447 -466.173746410022 -0.000962518538 -466.173768446237 -0.000022036215 -466.173793383808 -0.000024937570 -466.173794442837 -0.000001059030 -466.173794562380 -0.000000119543 -466.173794574006 -0.000000011626 -466.173794574870 -0.000000000864 -466.173794574985 -0.000000000116 -466.173794574980 0.000000000006 -466.173794575 14 4.461309334467e+02 -2.375966542577e+03 8.117643730843e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255260. IVT= 84526 IEndB= 84526 NGot= 939524096 MDV= 881857025 LenX= 881857025 LenY= 881835268 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= 10731 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= 939523746 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59176936. 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= 10731 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= 7.12D-15 1.59D-09 XBig12= 5.66D+02 1.34D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.12D-15 1.59D-09 XBig12= 1.39D+02 1.81D+00. 60 vectors produced by pass 2 Test12= 7.12D-15 1.59D-09 XBig12= 7.86D-01 1.03D-01. 60 vectors produced by pass 3 Test12= 7.12D-15 1.59D-09 XBig12= 5.53D-04 2.43D-03. 51 vectors produced by pass 4 Test12= 7.12D-15 1.59D-09 XBig12= 9.89D-08 4.25D-05. 10 vectors produced by pass 5 Test12= 7.12D-15 1.59D-09 XBig12= 1.70D-11 6.36D-07. 3 vectors produced by pass 6 Test12= 7.12D-15 1.59D-09 XBig12= 2.38D-15 6.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 304 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.190 0.013 104.939 -9.881 -0.056 136.430 411.232 0.034 185.607 -26.392 -0.185 303.834 (Enter /mnt/data/applications/G09/g09/l716.exe) PT838.800S Mon Apr 9 22:30:59 2018 -14.01571 -10.01221 -9.97448 -9.95981 -9.94268 -9.94231 -9.93875 -9.92908 -9.92871 -9.92727 -9.92114 -0.89056 -0.79866 -0.77871 -0.75350 -0.72581 -0.70664 -0.68939 -0.63862 -0.59329 -0.56526 -0.55954 -0.49843 -0.48191 -0.46330 -0.43143 -0.41097 -0.40325 -0.40275 -0.39980 -0.38198 -0.36964 -0.36670 -0.33311 -0.32697 -0.31730 -0.29379 -0.26434 -0.25524 -0.24741 -0.24699 -0.23881 -0.22447 -0.22169 -0.11128 -0.08562 -0.07783 -0.04313 -0.02371 0.02703 0.02958 0.04373 0.04820 0.07156 0.07404 0.07777 0.08858 0.09516 0.11048 0.11292 0.12054 0.12854 0.13247 0.14235 0.15909 0.19045 0.20158 0.21368 0.22085 0.23223 0.23715 0.25668 0.27262 0.28704 0.30712 0.30770 0.31413 0.31678 0.32281 0.33678 0.34128 0.34371 0.35398 0.36020 0.36454 0.36633 0.38492 0.39041 0.39358 0.40369 0.41225 0.42215 0.42861 0.43715 0.44225 0.44869 0.46071 0.47368 0.47754 0.49171 0.49569 0.50782 0.52540 0.53072 0.55559 0.57899 0.60832 0.61503 0.65428 0.67785 0.68071 0.70654 0.72724 0.74911 0.77625 0.87223 0.89539 0.91278 0.93169 0.94936 0.95954 0.99650 1.02586 1.07615 1.11949 1.13412 1.15759 1.18752 1.20193 1.28002 1.38526 1.43568 1.47186 6.42917 6.65312 22.26949 22.42602 22.48978 22.54365 22.55282 22.59472 22.64553 22.66585 22.72163 22.75301 31.54513 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br N C C C C C C C C C C H H H H H H H 0.069942 0.069995 0.055194 0.427739 -0.075699 0.315696 -0.290687 -0.328320 -0.385920 -0.309086 -0.241819 -0.217142 -0.903179 0.248878 0.236024 0.237907 0.271854 0.234435 0.237367 0.346822 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br N C C C C C C C C C C 0.069942 0.069995 0.055194 0.427739 -0.075699 0.315696 -0.041809 -0.092296 -0.148013 -0.037232 -0.007384 0.020225 -0.556357 0.00000 1.60724893e+00 -1.23858020e-03 1.12331515e+00 2.20190131e+02 1.30225414e-02 1.04939413e+02 -9.88075953e+00 -5.57512587e-02 1.36429818e+02 -7.4722 -6.5823 -1.1962 -0.0004 -0.0003 0.0002 19.1147 47.4764 97.5177 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 18.1428 47.4747 97.5176 139.1016 143.4963 172.9768 229.4239 301.8790 392.1630 399.8891 478.2950 488.3305 510.4658 515.3466 595.8572 602.4802 644.4239 702.9747 730.5403 756.7631 771.2647 805.2497 841.0299 889.5233 898.4217 949.7208 966.1869 981.7439 1001.4513 1015.2296 1113.9461 1149.9100 1150.7450 1158.8063 1168.9813 1230.9348 1245.2882 1280.2800 1306.4615 1364.1237 1404.1434 1419.3777 1458.7941 1498.2029 1549.1293 1584.4526 1623.9569 3124.1193 3124.9640 3132.2061 3140.9562 3157.4889 3158.7798 3174.9486 6.2069 11.1515 9.6749 6.6470 17.5299 4.1953 11.3516 6.3130 4.7498 3.3680 2.9381 7.0441 4.3935 7.2539 5.2322 7.1531 5.9273 2.5329 6.0808 5.7658 1.4373 2.9763 1.5826 1.6949 6.3232 4.8243 1.3543 1.3995 1.3389 2.1753 1.7808 1.3945 1.0627 1.2714 1.1124 1.8316 1.9765 2.2085 2.6619 3.3924 4.2011 2.3015 3.1425 3.4747 7.3674 6.3622 6.4822 1.0887 1.0874 1.0884 1.0899 1.0979 1.0956 1.0990 0.0012 0.0148 0.0542 0.0758 0.2127 0.0740 0.3520 0.3390 0.4304 0.3173 0.3960 0.9897 0.6745 1.1351 1.0945 1.5298 1.4503 0.7375 1.9121 1.9455 0.5037 1.1371 0.6596 0.7902 3.0071 2.5638 0.7449 0.7947 0.7912 1.3210 1.3019 1.0864 0.8291 1.0059 0.8957 1.6351 1.8059 2.1329 2.6769 3.7194 4.8802 2.7319 3.9401 4.5953 10.4169 9.4106 10.0721 6.2604 6.2563 6.2913 6.3350 6.4488 6.4408 6.5270 0.0866 0.4241 0.8177 0.0015 0.3671 2.8968 1.4030 2.1411 5.5028 1.0582 10.7030 17.5090 44.0001 0.4917 91.1010 6.2616 9.8736 16.6232 28.0956 12.5338 93.7793 3.3642 44.4109 1.3839 10.2627 5.5395 0.4812 4.2426 0.0818 6.9932 9.3869 6.3657 32.8028 4.6456 2.7068 6.5060 0.1054 8.5084 15.7811 1.7946 6.6320 6.3361 3.0429 19.5884 13.1901 14.0968 3.3374 0.7840 3.0321 4.1508 11.9274 16.6394 22.2266 15.4995 35 35 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.02 -0.01 0.11 0.02 -0.01 -0.11 0.00 0.15 0.00 0.00 -0.11 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.26 0.00 0.00 -0.20 0.00 0.00 -0.15 0.00 0.00 0.26 0.00 0.00 0.01 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 -0.42 0.00 0.00 -0.32 0.00 0.00 -0.31 0.00 0.00 0.42 0.00 0.00 -0.03 0.00 0.00 0.34 0.00 0.00 0.12 0.00 0.20 0.01 -0.01 -0.20 0.01 0.01 0.00 0.21 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 0.00 0.19 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.29 0.00 0.00 0.05 0.00 0.00 -0.35 0.00 0.00 -0.17 0.00 0.00 0.10 0.00 0.00 -0.09 0.00 0.00 0.15 0.00 0.00 -0.42 0.00 0.00 0.18 0.00 0.00 -0.53 0.00 0.00 -0.21 0.00 0.00 0.04 0.00 0.14 -0.02 -0.04 0.14 0.02 -0.04 -0.17 0.00 0.16 -0.12 0.00 0.04 -0.18 0.00 0.08 -0.11 0.00 0.19 -0.05 0.00 0.08 -0.06 0.00 0.16 -0.12 0.00 -0.07 -0.29 0.00 0.02 -0.21 0.00 -0.13 -0.29 0.00 -0.08 -0.09 0.00 0.10 0.01 0.00 0.05 -0.01 0.00 0.19 -0.04 0.00 -0.12 -0.37 0.00 0.07 -0.21 0.00 -0.21 -0.36 0.00 -0.12 -0.23 0.00 0.04 0.09 0.06 0.03 -0.09 0.06 -0.03 0.00 -0.15 0.00 0.00 -0.14 0.00 0.00 -0.21 0.00 0.00 -0.05 0.00 0.00 -0.24 0.00 0.00 -0.19 0.00 0.00 0.13 0.00 0.00 -0.24 0.00 0.00 0.26 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 -0.30 0.00 0.00 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