Gaussian 09 GINC-KIMIK2023 CBGUSER 000278148 EM64L-G09RevD.01 25-Mar-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 230.02039999999988 0 1 AuxInfo=1/0/N:11,13,12,8,7,9,5,10,6,1,3,4,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2/rA:23BrNN2N2C3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;s2;;s2s3s5;s5;s7;s3s8;s1s4s5;s7;s2;s9;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2136.inp" -scrdir="/scratch/" chk=000278148.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 000278148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 3 3 4 5 5 5 7 7 8 8 9 11 11 11 12 12 12 13 13 13 10 4 6 12 6 9 10 6 7 10 8 11 9 14 13 15 16 17 18 19 20 21 22 23 1.8366 1.3713 1.401 1.4683 1.3756 1.3493 1.347 1.4451 1.416 1.4292 1.3859 1.4858 1.4335 1.0866 1.4936 1.0971 1.1031 1.1031 1.1062 1.1062 1.1077 1.0996 1.0996 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 4 4 6 6 2 6 6 7 2 2 3 5 5 8 7 7 9 3 3 8 1 1 4 7 7 7 15 15 16 2 2 2 18 18 19 9 9 9 21 21 22 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 12 12 9 10 7 10 10 3 5 5 8 11 11 9 14 14 8 13 13 4 5 5 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 110.7952 121.6305 127.5743 114.7909 107.0374 118.1142 103.9019 137.9839 128.4698 106.4516 125.0785 116.8801 120.0583 123.0616 121.3472 120.417 118.2359 123.789 116.7421 119.4688 114.4164 133.7698 111.8138 113.3341 111.0605 111.0638 107.5136 107.5143 105.9951 110.6384 110.6373 109.7494 108.0839 108.841 108.8384 111.2045 111.2206 112.1485 107.737 107.1404 107.1511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 6 12 4 4 12 12 4 4 4 6 6 6 9 9 6 6 2 2 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 5 8 8 8 7 7 14 14 3 3 3 8 8 8 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 4 4 6 6 6 6 12 12 12 12 12 12 6 6 9 9 10 10 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 11 11 9 9 9 9 13 13 13 13 13 13 10 10 3 5 3 5 18 19 20 18 19 20 2 5 8 13 1 5 2 3 2 3 8 11 8 11 1 4 1 4 9 14 9 14 15 16 17 15 16 17 3 13 3 13 21 22 23 21 22 23 -0.0237 179.9922 -179.9882 0.0055 -0.0053 179.9884 -59.7912 59.9638 -179.9156 120.2276 -120.0174 0.1032 179.9902 -0.0025 -0.0013 -179.9883 -179.9916 0.0333 -179.9928 0.0013 0.0136 -179.9924 0.0038 -179.9973 179.9946 -0.0066 -179.998 -0.0293 0.0104 179.9791 -0.0075 179.9907 179.9937 -0.0081 179.9196 -58.9285 58.7644 -0.0816 121.0702 -121.2369 0.0066 179.9932 -179.9916 -0.005 119.7461 -120.1756 -0.2023 -60.2415 59.8369 179.8101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4753 NPrTT= 23941 LenC2= 4547 LenP2D= 15859. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 9.97D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00788 0.00850 0.00954 0.01247 0.01419 0.01568 0.01668 0.01700 0.01745 0.01844 0.01925 0.01959 0.01987 0.02160 0.07285 0.07315 0.07365 0.07386 0.07413 0.07717 0.13877 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16044 0.16252 0.17589 0.22824 0.23633 0.25000 0.25000 0.25000 0.25000 0.25035 0.26046 0.29805 0.32879 0.33002 0.33008 0.33166 0.33342 0.33348 0.33376 0.33724 0.33730 0.34015 0.34146 0.35210 0.36356 0.36886 0.38872 0.40341 0.41808 0.43699 0.44847 0.47027 0.50392 0.53258 0.53853 RFO step: Lambda=-6.72397361D-06. 1 2 0.00120842 0.00000085 0.00000047 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.65848 2.64093 2.62320 2.76134 2.56696 2.57293 2.56256 2.72298 2.70196 2.71202 2.66280 2.85795 2.71642 2.07003 2.86047 2.08423 2.08872 2.08869 2.08383 2.08386 2.08060 2.09046 2.09040 2.07991 1.94482 2.10666 2.23170 2.00421 1.83490 2.05166 1.80653 2.42499 2.19452 1.87018 2.21849 2.01490 2.14224 2.12604 2.14129 2.08314 2.05875 2.13582 2.04548 2.10188 2.07256 2.24228 1.96835 1.93686 1.94001 1.94008 1.89249 1.89256 1.85922 1.92609 1.92622 1.87489 1.90413 1.91626 1.91616 1.93939 1.93955 1.91576 1.86974 1.89893 1.89922 0.00016 -3.14128 3.14149 -0.00002 -0.00027 3.14140 -1.05180 1.05416 -3.14044 2.08997 -2.08725 0.00134 -3.14150 -0.00001 0.00005 -3.14132 3.14153 -0.00025 3.14148 -0.00003 -0.00012 3.14156 0.00003 3.14156 -3.14155 -0.00003 -3.14156 0.00024 0.00002 -3.14137 0.00000 -3.14159 -3.14152 0.00007 3.14070 -1.03487 1.03295 -0.00096 2.10665 -2.10872 -0.00005 3.14131 3.14154 -0.00028 2.09795 -2.10496 -0.00327 -1.04342 1.03685 3.13854 -0.00055 0.00050 0.00001 -0.00040 0.00047 0.00032 -0.00102 0.00006 -0.00036 0.00055 0.00004 0.00005 -0.00048 -0.00008 -0.00008 -0.00014 -0.00002 -0.00002 0.00008 0.00008 -0.00003 -0.00006 -0.00006 -0.00002 0.00023 -0.00038 0.00015 -0.00002 -0.00014 -0.00008 -0.00002 0.00010 0.00048 -0.00031 -0.00017 0.00033 -0.00005 -0.00028 -0.00009 0.00001 0.00008 0.00003 -0.00011 0.00008 -0.00009 -0.00014 0.00023 0.00017 0.00009 0.00009 -0.00013 -0.00013 -0.00010 0.00003 0.00002 -0.00007 0.00000 0.00000 0.00001 0.00006 0.00006 0.00015 -0.00002 -0.00014 -0.00014 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00012 0.00069 -0.00006 0.00012 -0.00002 0.00011 -0.00033 0.00034 -0.00017 -0.00015 0.00010 0.00002 -0.00018 -0.00001 0.00002 -0.00006 -0.00007 -0.00006 -0.00001 -0.00001 0.00006 -0.00005 -0.00005 -0.00005 -0.00031 0.00008 0.00023 -0.00004 0.00010 -0.00014 -0.00005 0.00019 -0.00022 0.00012 0.00010 -0.00002 0.00034 -0.00033 0.00021 -0.00023 0.00002 -0.00011 -0.00012 0.00023 0.00057 -0.00072 0.00015 -0.00028 -0.00009 -0.00009 0.00018 0.00018 0.00012 -0.00007 -0.00007 0.00011 0.00004 0.00000 0.00000 -0.00009 -0.00009 -0.00016 -0.00001 0.00019 0.00019 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00006 0.00001 0.00008 -0.00005 0.00001 -0.00217 0.00126 0.00005 -0.00116 0.00092 0.00071 -0.00204 0.00028 -0.00088 0.00133 0.00014 0.00029 -0.00129 -0.00020 -0.00017 -0.00040 -0.00007 -0.00007 0.00025 0.00024 -0.00012 -0.00017 -0.00017 -0.00009 0.00115 -0.00176 0.00062 0.00021 -0.00099 -0.00039 -0.00009 0.00048 0.00156 -0.00101 -0.00055 0.00113 0.00008 -0.00122 -0.00049 -0.00004 0.00053 0.00009 -0.00050 0.00041 -0.00002 -0.00093 0.00094 0.00099 0.00052 0.00051 -0.00071 -0.00072 -0.00071 0.00021 0.00018 -0.00066 0.00028 -0.00002 0.00000 0.00045 0.00046 0.00069 0.00013 -0.00089 -0.00090 -0.00050 -0.00036 0.00025 0.00017 0.00010 0.00001 -0.00050 0.00010 -0.00020 -0.00034 0.00026 -0.00003 -0.00010 0.00000 0.00001 -0.00006 0.00018 0.00066 0.00010 0.00001 0.00022 0.00013 -0.00003 0.00007 -0.00021 -0.00011 -0.00002 -0.00056 0.00014 -0.00039 0.00004 0.00007 -0.00006 -0.00003 0.00007 0.00019 -0.00003 0.00017 0.00030 0.00007 -0.00004 0.00004 -0.00006 0.00002 -0.00024 0.00052 0.00014 -0.00031 0.00044 0.00006 -0.00230 0.00195 -0.00002 -0.00104 0.00090 0.00083 -0.00237 0.00062 -0.00105 0.00117 0.00024 0.00031 -0.00148 -0.00021 -0.00014 -0.00045 -0.00014 -0.00013 0.00024 0.00023 -0.00006 -0.00022 -0.00022 -0.00013 0.00083 -0.00168 0.00085 0.00016 -0.00089 -0.00053 -0.00015 0.00068 0.00133 -0.00089 -0.00044 0.00112 0.00043 -0.00154 -0.00029 -0.00027 0.00055 -0.00002 -0.00062 0.00064 0.00056 -0.00165 0.00109 0.00070 0.00043 0.00042 -0.00053 -0.00054 -0.00059 0.00014 0.00011 -0.00056 0.00032 -0.00002 0.00000 0.00035 0.00036 0.00053 0.00012 -0.00071 -0.00072 -0.00048 -0.00035 0.00024 0.00016 0.00010 0.00001 -0.00049 0.00007 -0.00021 -0.00033 0.00023 -0.00005 -0.00010 0.00000 0.00001 -0.00006 0.00017 0.00063 0.00009 0.00001 0.00021 0.00012 -0.00003 0.00007 -0.00020 -0.00011 -0.00002 -0.00053 0.00014 -0.00037 0.00004 0.00006 -0.00005 -0.00003 0.00008 0.00019 0.00000 0.00018 0.00029 0.00010 -0.00003 0.00004 -0.00006 0.00002 -0.00017 0.00046 0.00014 -0.00024 0.00039 0.00007 3.65618 2.64287 2.62319 2.76029 2.56786 2.57375 2.56018 2.72360 2.70092 2.71319 2.66304 2.85826 2.71494 2.06982 2.86033 2.08378 2.08858 2.08856 2.08406 2.08409 2.08054 2.09024 2.09018 2.07978 1.94565 2.10498 2.23255 2.00437 1.83401 2.05114 1.80638 2.42567 2.19585 1.86929 2.21804 2.01602 2.14267 2.12450 2.14101 2.08287 2.05931 2.13579 2.04486 2.10253 2.07311 2.24063 1.96944 1.93756 1.94044 1.94050 1.89196 1.89202 1.85863 1.92623 1.92633 1.87434 1.90445 1.91624 1.91616 1.93974 1.93991 1.91629 1.86986 1.89823 1.89850 -0.00032 3.14156 -3.14145 0.00014 -0.00018 3.14142 -1.05229 1.05423 -3.14065 2.08964 -2.08702 0.00129 3.14158 -0.00001 0.00006 -3.14138 -3.14149 0.00038 3.14157 -0.00002 0.00008 -3.14150 0.00001 -3.14156 3.14144 -0.00013 -3.14158 -0.00030 0.00016 3.14145 0.00004 -3.14152 -3.14158 0.00004 3.14078 -1.03468 1.03295 -0.00078 2.10694 -2.10862 -0.00008 3.14136 3.14148 -0.00026 2.09778 -2.10450 -0.00313 -1.04366 1.03724 3.13861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001019 0.000184 0.003849 0.001208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.075111e-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 R22 R23 R24 1 2 2 2 3 3 4 5 5 5 7 7 8 8 9 11 11 11 12 12 12 13 13 13 10 4 6 12 6 9 10 6 7 10 8 11 9 14 13 15 16 17 18 19 20 21 22 23 1.936 1.3975 1.3881 1.4612 1.3584 1.3615 1.356 1.4409 1.4298 1.4351 1.4091 1.5124 1.4375 1.0954 1.5137 1.1029 1.1053 1.1053 1.1027 1.1027 1.101 1.1062 1.1062 1.1006 -DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = -0.001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 4 4 6 6 2 6 6 7 2 2 3 5 5 8 7 7 9 3 3 8 1 1 4 7 7 7 15 15 16 2 2 2 18 18 19 9 9 9 21 21 22 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 12 12 9 10 7 10 10 3 5 5 8 11 11 9 14 14 8 13 13 4 5 5 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 111.4299 120.703 127.8671 114.8326 105.1319 117.5516 103.5067 138.9417 125.7367 107.1533 127.11 115.4455 122.7414 121.8132 122.687 119.3551 117.9579 122.3733 117.1976 120.4291 118.7489 128.473 112.7782 110.9737 111.1543 111.1583 108.4315 108.4354 106.5254 110.357 110.3644 107.4236 109.0986 109.7934 109.7878 111.1187 111.1281 109.7652 107.1281 108.8008 108.8173 -DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D46 D47 D48 D49 6 12 4 4 12 12 4 4 4 6 6 6 9 9 6 6 2 2 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 5 8 8 8 7 7 14 14 3 3 3 8 8 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 4 4 6 6 6 6 12 12 12 12 12 12 6 6 9 9 10 10 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 11 11 9 9 9 9 13 13 13 13 13 10 10 3 5 3 5 18 19 20 18 19 20 2 5 8 13 1 5 2 3 2 3 8 11 8 11 1 4 1 4 9 14 9 14 15 16 17 15 16 17 3 13 3 13 21 22 23 21 22 0.0093 180.0182 -180.006 -0.0011 -0.0157 179.9892 -60.2639 60.3989 -179.9338 119.7466 -119.5906 0.0767 180.005 -0.0008 0.003 -179.9843 -180.0037 -0.0142 179.9934 -0.0017 -0.007 -180.002 0.0019 -180.002 180.0024 -0.0015 -179.9983 0.0135 0.0012 180.013 0.0002 -179.9997 -179.996 0.0042 179.9489 -59.2935 59.1836 -0.0552 120.7023 -120.8205 -0.0028 179.984 179.997 -0.0161 120.2037 -120.6054 -0.1875 -59.7838 59.4072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.02039999999988 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5.885080 5.143385 3.980928 6.831301 1.102713 6.122435 6.956239 7.708361 7.117366 6.889565 0.000000 5.564104 2.114872 3.824472 2.798479 4.286168 3.265366 5.579875 5.884019 5.142009 3.981314 6.830900 1.102729 6.120669 6.955105 7.707981 6.889794 7.116453 1.796585 0.000000 6.113427 2.076270 2.631359 3.368139 4.017712 2.643388 5.081215 5.012490 3.978124 4.252848 6.515490 1.101006 4.722588 6.028985 7.236197 6.837080 6.836425 1.802898 1.802850 0.000000 7.773617 5.567302 3.195746 6.591135 4.821505 4.329361 4.217227 2.878365 2.172936 6.198744 5.305937 6.132643 1.106223 2.792290 5.119551 5.868102 6.132530 6.938071 6.701369 5.450727 0.000000 7.773738 5.570017 3.198185 6.593158 4.821849 4.331270 4.215713 2.875976 2.173029 6.199657 5.303345 6.136509 1.106191 2.787680 5.115453 6.128788 5.867620 6.707841 6.939899 5.454648 1.779934 0.000000 7.844969 4.874924 2.514314 6.114720 4.806102 3.867257 4.648492 3.465468 2.151623 6.048918 6.002416 5.097965 1.100640 3.801658 6.063720 6.643392 6.643361 5.774452 5.773544 4.235936 1.794414 1.794573 0.000000 0.9680161 0.3965873 0.2828422 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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 4753 NPrTT= 23941 LenC2= 4545 LenP2D= 15814. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 1.01D-03 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -525.684862434863 -525.729033927274 -0.044171492410 -525.845437180167 -0.116403252893 -525.512399746241 0.333037433926 -525.852077832650 -0.339678086409 -525.889910868598 -0.037833035949 -525.890259742062 -0.000348873464 -525.890277961979 -0.000018219917 -525.890280396605 -0.000002434626 -525.890281463660 -0.000001067055 -525.890281510426 -0.000000046766 -525.890281515581 -0.000000005155 -525.890281515743 -0.000000000163 -525.890281515766 -0.000000000023 -525.890281515768 -0.000000000002 -525.890281516 15 5.148781339109e+02 -2.693988333777e+03 9.150691920215e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=67699665. IVT= 88811 IEndB= 88811 NGot= 939524096 MDV= 873580260 LenX= 873580260 LenY= 873557018 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.06518013e+00 1.94563331e-01 -5.79719348e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.026276814 0.036095372 0.000001072 0.027121871 -0.007979478 -0.000001223 -0.022665320 -0.007030604 0.000011040 -0.013850253 -0.011948016 0.000052357 -0.001642695 -0.011591323 0.000037138 0.005475731 0.002483756 -0.000020431 -0.007568785 0.003497004 0.000009445 0.007287044 -0.008485153 -0.000000671 0.002752855 0.001689077 0.000010019 0.018640465 -0.023772833 -0.000061833 -0.005019325 0.015032474 0.000003855 -0.001710675 -0.002836903 -0.000006452 0.011392757 -0.008007062 0.000013173 0.003805576 0.003813464 0.000005692 0.004481294 0.000486501 0.000000770 -0.001296095 0.000653967 -0.001391124 -0.001290426 0.000649846 0.001378881 0.000783961 0.002119010 -0.000775404 0.000776261 0.002099230 0.000772540 -0.002523837 0.005895248 -0.000008304 0.002679982 0.003195079 -0.002704339 0.002681573 0.003223821 0.002677771 -0.004035141 0.000717522 -0.000003971 0.036095372 0.009019578 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -525.898949375779 -525.899008430627 -0.000059054847 -525.898980515001 0.000027915625 -525.899015596888 -0.000035081886 -525.899016730267 -0.000001133380 -525.899016792459 -0.000000062192 -525.899016814067 -0.000000021608 -525.899016814880 -0.000000000813 -525.899016815019 -0.000000000140 -525.899016815040 -0.000000000021 -525.899016815040 0.000000000000 -525.899016815 11 5.145480661391e+02 -2.684830048419e+03 9.106651473279e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=67699665. IVT= 88811 IEndB= 88811 NGot= 939524096 MDV= 873580260 LenX= 873580260 LenY= 873557018 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.081986 -14.041860 -14.008556 -9.980441 -9.978361 -9.959046 -9.946974 -9.937756 -9.931476 -9.914752 -9.904288 -9.897124 -0.980287 -0.878599 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1.026357 1.051714 1.059110 1.062763 1.062933 1.073187 1.106479 1.125240 1.133986 1.161337 1.190982 1.249111 1.291793 1.322875 1.383580 1.427276 1.510261 8.313342 22.311081 22.501752 22.540391 22.582089 22.592427 22.620982 22.638728 22.689095 22.754366 31.465148 31.507420 31.547332 22.045155 22.047966 22.045766 15.955299 15.952643 15.956946 15.955980 15.956963 15.951820 15.953708 15.955525 15.955416 1.889461 1.886786 1.582861 1.569431 1.094120 1.640716 1.615214 1.485392 1.565437 1.612907 1.682479 1.525029 1.535344 1.425646 1.121947 1.412884 1.351364 0.959832 1.188460 0.954308 1.260886 1.194304 1.060208 1.286818 1.375931 1.325084 1.206926 1.137233 0.843159 1.070560 1.929572 1.394711 1.853024 1.502812 1.740139 1.591358 1.659602 1.824689 0.427214 0.395314 0.300808 1.763631 1.857434 1.176592 1.141007 1.241207 1.394712 1.371653 1.360172 1.159946 1.443326 0.924432 0.892604 0.902272 1.414026 1.085405 1.176219 1.439821 1.421724 1.449822 1.559099 1.434811 1.454626 1.256075 1.296781 1.543918 2.084513 1.311619 2.048141 1.824835 1.650698 2.191604 1.384899 2.376279 1.700372 1.652540 2.256807 1.333745 1.582470 2.543525 1.557879 1.824154 2.609848 1.272960 2.686403 1.212863 1.951867 2.619267 2.036429 1.590756 2.037914 1.970100 2.943357 3.211757 2.376918 2.058955 2.207106 2.076307 2.433610 2.030023 2.468857 2.299895 2.392943 2.936050 3.121853 2.897410 2.803610 3.020799 2.746493 2.668773 2.526119 2.921910 2.729315 2.538905 2.524626 2.632887 2.810587 2.814232 2.739041 2.771563 2.685171 2.612774 2.867131 4.038121 3.925192 4.237202 3.563175 57.404522 57.414263 57.392962 57.401539 57.410781 57.393973 57.382565 57.391898 57.386527 80.089149 80.047700 80.065889 5.145480661391D+02 PT603.100S 2018-03-25T18:33:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br N N N C C C C C C C C C H H H H H H H H H H 0.035329 -0.175362 -0.009481 0.027410 0.251355 -0.032408 0.472311 -0.500684 0.203680 -0.475112 -0.828333 -0.614886 -0.801285 0.246684 0.232325 0.248903 0.248871 0.246888 0.246864 0.259149 0.232099 0.231984 0.253700 0.00000 -9.95905 -9.94697 -9.93776 -9.93148 -9.91475 -9.90429 -9.89712 -0.98029 -0.87860 -0.80374 -0.75576 -0.74372 -0.72731 -0.67125 -0.64365 -0.63775 -0.57676 -0.55548 -0.51224 -0.48348 -0.47022 -0.43780 -0.43448 -0.39933 -0.39459 -0.38699 -0.38015 -0.37163 -0.36448 -0.36406 -0.35470 -0.34219 -0.33238 -0.32348 -0.28536 -0.26006 -0.25983 -0.25735 -0.22879 -0.22442 -0.20476 -0.08136 -0.04746 -0.03594 -0.00886 0.04615 0.05068 0.05102 0.08690 0.08958 0.09014 0.09797 0.10831 0.11704 0.12688 0.13787 0.14538 0.15676 0.15962 0.16838 0.17261 0.17432 0.18509 0.18780 0.20939 0.22187 0.22392 0.22820 0.24234 0.24667 0.26159 0.26300 0.26600 0.27788 0.29144 0.29774 0.31316 0.32421 0.33071 0.33863 0.35398 0.36284 0.36763 0.38950 0.40128 0.40836 0.41556 0.41885 0.42796 0.43546 0.45082 0.46027 0.47107 0.49673 0.49918 0.50692 0.52031 0.55900 0.56837 0.57369 0.58826 0.64123 0.64805 0.65728 0.68083 0.70694 0.73509 0.74817 0.79373 0.84480 0.87346 0.88913 0.90174 0.95261 0.98627 1.00200 1.02636 1.05171 1.05911 1.06276 1.06293 1.07319 1.10648 1.12524 1.13399 1.16134 1.19098 1.24911 1.29179 1.32288 1.38358 1.42728 1.51026 8.31334 22.31108 22.50175 22.54039 22.58209 22.59243 22.62098 22.63873 22.68910 22.75437 31.46515 31.50742 31.54733 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.08199 -14.04186 -14.00856 -9.98044 -9.97836 -9.95905 -9.94697 -9.93776 -9.93148 -9.91475 -9.90429 -9.89712 -0.98029 -0.87860 -0.80374 -0.75576 -0.74372 -0.72731 -0.67125 -0.64365 -0.63775 -0.57676 -0.55548 -0.51224 -0.48348 -0.47022 -0.43780 -0.43448 -0.39933 -0.39459 -0.38699 -0.38015 -0.37163 -0.36448 -0.36406 -0.35470 -0.34219 -0.33238 -0.32348 -0.28536 -0.26006 -0.25983 -0.25735 -0.22879 -0.22442 -0.20476 -0.08136 -0.04746 -0.03594 -0.00886 0.04615 0.05068 0.05102 0.08690 0.08958 0.09014 0.09797 0.10831 0.11704 0.12688 0.13787 0.14538 0.15676 0.15962 0.16838 0.17261 0.17432 0.18509 0.18780 0.20939 0.22187 0.22392 0.22820 0.24234 0.24667 0.26159 0.26300 0.26600 0.27788 0.29144 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-0.68133 0.00119 0.04687 0.12361 -0.48617 0.00317 -0.00132 0.06692 -0.29463 -0.55140 -0.16052 0.00110 -0.15372 0.00254 -0.20391 -0.18466 -0.06222 -0.20620 0.35506 -0.45190 -1.20594 -0.25220 -0.17742 0.24530 1.32083 -0.04374 0.00041 0.04289 -0.52299 -0.09954 0.00187 -0.39075 1.01561 -0.40394 -1.85791 -0.71444 -0.41660 -0.56764 0.05620 0.08317 -0.03690 -0.06593 -0.13311 -0.04713 0.04032 -0.00481 0.00055 -0.05898 -0.08213 -0.11840 -0.00148 0.02631 -0.00927 0.00368 -0.00180 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21433 0.78919 1.15846 1.13956 1.36278 0.35163 0.35204 0.55045 0.01856 0.02877 0.01958 1.15924 0.83095 0.83018 0.72800 0.92236 0.97518 1.15506 0.09453 0.09574 0.40216 1.15971 0.83036 0.88303 0.74350 0.92933 1.13489 0.87797 -0.10810 0.27980 0.29362 1.16005 0.83001 0.90736 0.82464 1.00387 0.91350 0.90388 0.15143 -0.00200 0.28270 1.17423 0.81390 0.74521 0.46061 0.89376 0.90984 0.84698 -0.29625 -0.02979 0.22991 1.17429 0.81398 0.76900 0.26137 0.86658 0.88540 0.83716 0.04503 0.14068 0.20439 1.17445 0.81390 0.76201 0.37408 0.92082 0.91156 0.72634 -0.14358 -0.17212 0.18655 1.17433 0.81401 0.74531 0.57512 0.92204 0.91199 0.79720 0.13714 0.13780 0.26734 1.17448 0.81406 0.77112 0.36056 0.90102 0.88959 0.74096 -0.14128 0.07961 0.21088 1.17436 0.81401 0.73069 0.83002 0.85349 0.82254 0.87506 0.04105 0.04674 0.27441 1.17417 0.81429 0.72216 0.74174 0.94159 0.86431 0.93286 0.24023 0.14587 0.23061 1.17422 0.81438 0.73653 0.70252 0.98697 0.74587 0.96842 0.20142 0.07645 0.20831 1.17419 0.81430 0.72516 0.72304 0.87175 0.94212 0.92257 0.15107 0.25241 0.20952 0.51454 0.24856 0.51085 0.26167 0.50528 0.24491 0.50529 0.24491 0.50934 0.24386 0.50935 0.24388 0.50487 0.23344 0.50663 0.26206 0.50667 0.26213 0.50748 0.24097 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br N N N C C C C C C C C C H H H H H H H H H H 0.014653 -0.193391 -0.024112 0.024566 0.251594 0.002108 0.445987 -0.482285 0.199003 -0.462382 -0.807838 -0.615090 -0.786132 0.236901 0.227482 0.249813 0.249806 0.246792 0.246772 0.261687 0.231311 0.231199 0.251556 0.00000 1.20430768e+00 1.83958219e-01 -4.60854778e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0610 0.4676 -0.0012 3.0965 -88.7194 -74.2892 -87.1741 4.1887 -0.0039 -0.0012 -5.3252 9.1050 -3.7799 4.1887 -0.0039 -0.0012 132.6339 -62.3066 0.1086 13.0323 -8.0387 0.0355 24.8909 -20.0661 0.0422 0.0024 -2411.5765 -1473.7075 -116.7191 127.9637 -0.0606 201.3210 0.0490 -0.0515 0.0891 -636.7595 -426.4166 -287.0732 0.0388 0.0260 59.0182 0 -525.8990168 3.23E-9 3.169E-4 -3.959136,6.7693666,-2.8102306,3.1141834,-0.0028684,-0.0008676 C01 [X(C9H10Br1N3)] 1.2043077 0.1839582 -0.0004609 @ 0.000386510 -0.000388409 0.000000684 0.000600300 -0.000174418 0.000009200 0.000348933 -0.000193968 0.000000572 -0.000439249 0.001054429 -0.000029783 0.000538387 0.000665513 -0.000015079 -0.000231059 -0.000378943 0.000005915 -0.000318490 -0.000723367 -0.000006339 0.000366055 -0.000182226 0.000003421 0.000111863 0.000790882 -0.000004743 -0.001051937 -0.000870682 0.000028837 0.000279976 -0.000148168 -0.000001352 -0.000157254 0.000438190 0.000001673 -0.000264601 0.000144639 0.000000053 -0.000086681 -0.000028751 0.000000800 -0.000199776 0.000047497 -0.000000398 0.000004662 0.000088685 0.000050688 0.000006672 0.000089712 -0.000047821 -0.000019623 -0.000040395 0.000075400 -0.000021748 -0.000037118 -0.000073697 -0.000016494 0.000042764 0.000000271 0.000009720 -0.000113427 0.000031379 0.000010521 -0.000115976 -0.000029318 0.000143312 0.000033538 -0.000000363 230.02039999999988 AuxInfo=1/0/N:11,13,12,8,7,9,5,10,6,1,3,4,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2/rA:23BrNN2N2C3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;s2;;s2s3s5;s5;s7;s3s8;s1s4s5;s7;s2;s9;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000278148 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10BrN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.02039999999988 0 1 AuxInfo=1/0/N:11,13,12,8,7,9,5,10,6,1,3,4,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2/rA:23BrNN2N2C3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;s2;;s2s3s5;s5;s7;s3s8;s1s4s5;s7;s2;s9;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23596.inp" -scrdir="/scratch/" chk=000278148-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 000278148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001108 0.000310 0.008190 0.002417 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.246338e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 733.7178320931 151 347 151 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.02039999999988 AuxInfo=1/0/N:11,13,12,8,7,9,5,10,6,1,3,4,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2/rA:23BrNN2N2C3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;s2;;s2s3s5;s5;s7;s3s8;s1s4s5;s7;s2;s9;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.039029 0.000000 5.458210 2.444330 0.000000 2.848203 1.397517 3.608925 0.000000 3.043813 2.276639 2.506671 2.324956 0.000000 4.167133 1.388140 1.358376 2.301643 1.440939 0.000000 3.762184 3.610789 2.927682 3.744977 1.429818 2.454921 0.000000 5.137699 4.074479 2.452744 4.626330 2.400251 2.701744 1.409094 0.000000 5.830389 3.618525 1.361534 4.564921 2.800902 2.291813 2.497927 1.437470 0.000000 1.935982 2.186623 3.589115 1.356047 1.435140 2.258741 2.683017 3.824206 4.167422 0.000000 3.617890 4.858069 4.439667 4.640641 2.582767 3.872147 1.512363 2.553345 3.888587 3.346188 0.000000 5.320227 1.461237 3.078891 2.484675 3.707746 2.559753 4.971954 5.208537 4.426185 3.580424 6.288240 0.000000 7.339909 4.896014 2.455405 5.980696 4.314546 3.679196 3.872666 2.561573 1.513697 5.673386 5.112478 5.421790 0.000000 5.902420 5.169865 3.415604 5.684932 3.405830 3.795241 2.167678 1.095414 2.177771 4.792613 2.763158 6.284351 2.738560 0.000000 4.693593 5.746723 4.926030 5.670459 3.488399 4.621293 2.167441 2.655243 4.091643 4.410917 1.102929 7.133241 5.063131 2.402530 0.000000 3.293687 5.072616 4.955629 4.673714 2.906839 4.249059 2.171508 3.286455 4.535623 3.363848 1.105303 6.510276 5.793897 3.536253 1.791372 0.000000 3.291835 5.071847 4.955754 4.672452 2.906190 4.248708 2.171545 3.287151 4.536190 3.362563 1.105286 6.509643 5.794869 3.537345 1.791403 1.771537 0.000000 5.563345 2.114769 3.825800 2.797450 4.286491 3.266088 5.580486 5.885080 5.143385 3.980928 6.831301 1.102713 6.122434 6.956239 7.708362 7.117367 6.889566 0.000000 5.564103 2.114872 3.824472 2.798479 4.286167 3.265365 5.579875 5.884018 5.142009 3.981314 6.830900 1.102728 6.120668 6.955104 7.707981 6.889793 7.116452 1.796585 0.000000 6.113428 2.076271 2.631359 3.368140 4.017712 2.643388 5.081216 5.012490 3.978124 4.252849 6.515490 1.101006 4.722587 6.028984 7.236198 6.837081 6.836425 1.802898 1.802850 0.000000 7.773618 5.567302 3.195747 6.591135 4.821505 4.329361 4.217227 2.878366 2.172936 6.198745 5.305937 6.132644 1.106224 2.792290 5.119551 5.868102 6.132530 6.938072 6.701369 5.450727 0.000000 7.773738 5.570017 3.198186 6.593157 4.821849 4.331271 4.215713 2.875977 2.173029 6.199658 5.303345 6.136509 1.106192 2.787680 5.115453 6.128788 5.867619 6.707841 6.939899 5.454649 1.779935 0.000000 7.844969 4.874924 2.514314 6.114719 4.806102 3.867257 4.648492 3.465468 2.151623 6.048918 6.002416 5.097965 1.100640 3.801658 6.063721 6.643392 6.643361 5.774452 5.773543 4.235935 1.794414 1.794574 0.000000 C9H10BrN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.02039999999988 AuxInfo=1/0/N:11,13,12,8,7,9,5,10,6,1,3,4,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2/rA:23BrNN2N2C3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;s2;;s2s3s5;s5;s7;s3s8;s1s4s5;s7;s2;s9;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9680161 0.3965873 0.2828422 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= 4753 NPrTT= 23941 LenC2= 4545 LenP2D= 15814. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 1.01D-03 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -525.705263653970 -525.751749684466 -0.046486030496 -525.863250917891 -0.111501233424 -525.859609118098 0.003641799793 -525.894739348507 -0.035130230409 -525.898753114329 -0.004013765822 -525.898929128438 -0.000176014109 -525.898972076207 -0.000042947770 -525.898974115573 -0.000002039366 -525.898974539849 -0.000000424275 -525.898974571706 -0.000000031857 -525.898974574075 -0.000000002369 -525.898974574204 -0.000000000130 -525.898974574207 -0.000000000003 -525.898974574221 -0.000000000014 -525.898974574 15 5.145481778344e+02 -2.684830274540e+03 9.106652900386e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=67699913. IVT= 89059 IEndB= 89059 NGot= 939524096 MDV= 873580012 LenX= 873580012 LenY= 873556770 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523711 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=67617874. 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.71D-15 1.39D-09 XBig12= 3.87D+02 1.18D+01. AX will form 72 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.71D-15 1.39D-09 XBig12= 1.83D+02 2.36D+00. 69 vectors produced by pass 2 Test12= 6.71D-15 1.39D-09 XBig12= 8.25D-01 2.03D-01. 69 vectors produced by pass 3 Test12= 6.71D-15 1.39D-09 XBig12= 4.39D-04 3.60D-03. 49 vectors produced by pass 4 Test12= 6.71D-15 1.39D-09 XBig12= 6.74D-08 4.96D-05. 8 vectors produced by pass 5 Test12= 6.71D-15 1.39D-09 XBig12= 9.77D-12 4.54D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.39D-09 XBig12= 1.37D-15 4.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 338 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.490 -2.776 152.876 0.007 -0.009 65.501 352.453 -8.037 308.958 0.009 -0.027 102.364 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1005.500S 2018-03-25T18:37:55.000+02:00 -14.08198 -14.04186 -14.00855 -9.98044 -9.97835 -9.95904 -9.94697 -9.93776 -9.93148 -9.91475 -9.90428 -9.89712 -0.98029 -0.87859 -0.80374 -0.75576 -0.74372 -0.72731 -0.67125 -0.64365 -0.63775 -0.57676 -0.55548 -0.51224 -0.48348 -0.47022 -0.43780 -0.43448 -0.39933 -0.39459 -0.38699 -0.38015 -0.37163 -0.36448 -0.36406 -0.35470 -0.34219 -0.33238 -0.32348 -0.28536 -0.26005 -0.25983 -0.25735 -0.22879 -0.22441 -0.20476 -0.08136 -0.04746 -0.03593 -0.00886 0.04615 0.05070 0.05101 0.08691 0.08959 0.09015 0.09799 0.10832 0.11704 0.12688 0.13788 0.14539 0.15676 0.15963 0.16841 0.17263 0.17433 0.18512 0.18783 0.20940 0.22188 0.22395 0.22822 0.24238 0.24669 0.26162 0.26299 0.26601 0.27789 0.29145 0.29776 0.31320 0.32421 0.33073 0.33864 0.35403 0.36290 0.36763 0.38952 0.40130 0.40841 0.41559 0.41886 0.42797 0.43549 0.45079 0.46029 0.47101 0.49675 0.49920 0.50694 0.52031 0.55903 0.56840 0.57370 0.58827 0.64121 0.64804 0.65726 0.68085 0.70694 0.73508 0.74820 0.79369 0.84488 0.87347 0.88914 0.90176 0.95260 0.98627 1.00202 1.02637 1.05172 1.05907 1.06276 1.06294 1.07319 1.10650 1.12527 1.13399 1.16135 1.19104 1.24916 1.29181 1.32290 1.38360 1.42727 1.51027 8.31328 22.31108 22.50176 22.54038 22.58209 22.59243 22.62099 22.63873 22.68910 22.75437 31.46515 31.50742 31.54734 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br N N N C C C C C C C C C H H H H H H H H H H 0.014595 -0.193468 -0.024417 0.024569 0.251568 0.002611 0.445953 -0.482412 0.199043 -0.462259 -0.807877 -0.615162 -0.786141 0.236927 0.227483 0.249823 0.249816 0.246812 0.246791 0.261699 0.231300 0.231187 0.251561 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 N N N C C C C C C C C C 0.014595 -0.193468 -0.024417 0.024569 0.251568 0.002611 0.445953 -0.245485 0.199043 -0.462259 -0.080755 0.140140 -0.072093 0.00000 1.02812175e+00 -6.53538004e-01 4.60299505e-04 1.89490141e+02 -2.77590414e+00 1.52875631e+02 6.74983296e-03 -8.69204595e-03 6.55006928e+01 -8.4691 -6.5986 -0.0004 -0.0003 0.0007 10.8294 56.7913 66.1445 92.1015 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.7712 66.1132 92.0991 129.8529 130.1901 138.1810 174.6997 214.3820 218.9199 267.3090 269.1357 269.9162 369.8756 376.9235 488.4130 534.3513 548.1704 560.8746 610.2905 617.4505 636.0608 718.5789 791.6492 859.5800 876.9805 949.9049 967.7904 987.4547 1021.0063 1044.4928 1046.6578 1051.4217 1127.9518 1188.1799 1209.5479 1237.4073 1287.6148 1326.9182 1346.3612 1383.1681 1390.9908 1402.3506 1411.7061 1435.3064 1455.2097 1462.7158 1466.4562 1467.8154 1469.9283 1476.5876 1505.2847 1572.3901 1582.5270 2983.1887 2987.0330 3005.0290 3060.3294 3068.7901 3094.6665 3097.3285 3117.9469 3127.1864 3141.5528 1.2074 2.5247 1.1394 7.4514 2.6677 1.0610 3.5527 2.9554 4.6093 4.8800 3.2261 5.3239 3.6622 6.6440 6.4187 5.5506 4.4486 4.4047 4.2950 6.1186 4.4682 6.9363 7.6393 5.7310 1.2676 4.1705 2.1884 4.2485 1.5504 1.5573 1.5937 2.2132 1.3034 2.0605 3.1136 4.3333 5.0121 5.9305 4.3403 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