Gaussian 09 GINC-KIMIK2080 CBGUSER 000278651 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 216.0103999999999 0 1 AuxInfo=1/0/N:11,12,9,10,5,6,3,4,8,7,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:25BrOC3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;s3;s4;s2s3s4;s1s5s6;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21368.inp" -scrdir="/scratch/" chk=000278651.chk nprocshared=4 mem=3GB #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 000278651 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 79 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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 R25 1 2 2 3 3 3 4 4 4 5 5 6 6 9 9 9 10 10 10 11 11 11 12 12 12 8 7 25 5 7 9 6 7 10 8 11 8 12 13 14 15 16 17 18 19 20 21 22 23 24 1.9179 1.3775 1.0011 1.4066 1.4106 1.4933 1.408 1.4094 1.4949 1.4077 1.4926 1.4051 1.4929 1.1026 1.0985 1.0985 1.1003 1.1003 1.1029 1.1019 1.1019 1.0967 1.1023 1.1023 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 7 5 5 7 6 6 7 3 3 8 4 4 8 2 2 3 1 1 5 3 3 3 13 13 14 4 4 4 16 16 17 5 5 5 19 19 20 6 6 6 22 22 23 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 25 7 9 9 7 10 10 8 11 11 8 12 12 3 4 4 5 6 6 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 111.0838 118.021 122.6167 119.3624 118.2493 122.0562 119.6944 118.7897 121.0844 120.1259 118.5792 121.266 120.1548 115.0258 121.6434 123.3309 118.4603 118.5097 123.03 111.7069 111.4358 111.4177 106.879 106.8795 108.2806 111.237 111.2376 112.4434 107.8392 106.9108 106.9108 111.1945 111.1963 113.5617 107.0055 106.763 106.7594 111.1338 111.1371 113.8059 106.8722 106.7561 106.758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 7 7 9 9 5 5 9 9 5 5 5 7 7 7 7 7 10 10 6 6 10 10 6 6 6 7 7 7 3 3 11 11 3 3 3 8 8 8 4 4 12 12 4 4 4 8 8 8 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 5 5 5 5 7 7 7 7 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 3 4 8 11 8 11 2 4 2 4 13 14 15 13 14 15 8 12 8 12 2 3 2 3 16 17 18 16 17 18 1 6 1 6 19 20 21 19 20 21 1 5 1 5 22 23 24 22 23 24 -179.9872 0.0162 -0.0071 179.9938 -179.9973 0.0036 -179.9961 0.0005 -0.0056 179.991 -179.7804 -60.3061 60.757 0.2296 119.7038 -119.233 -0.0047 179.9984 179.9957 -0.0012 -179.998 0.0055 0.0016 -179.9948 -60.1383 60.103 179.9825 119.8621 -119.8966 -0.0171 -179.9914 0.008 0.0077 -179.9928 120.4144 -120.454 -0.0215 -59.5847 59.5469 179.9794 179.9975 -0.0019 -0.0056 179.995 120.5514 -120.5635 -0.0036 -59.4454 59.4397 179.9995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 150 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 25 25 25 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= 23496 LenC2= 4603 LenP2D= 16005. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 147 RedAO= T EigKep= 2.02D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00833 0.00855 0.00860 0.00863 0.01481 0.01489 0.01526 0.01594 0.01959 0.01968 0.01987 0.01990 0.02000 0.02005 0.06926 0.07069 0.07128 0.07130 0.07162 0.07327 0.07330 0.07356 0.12945 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16057 0.16324 0.17852 0.22253 0.24978 0.25000 0.25000 0.25000 0.25000 0.25000 0.26290 0.32676 0.33010 0.33133 0.33163 0.33311 0.33393 0.33433 0.33455 0.33468 0.33551 0.33654 0.33686 0.33811 0.33846 0.33948 0.34092 0.37188 0.40943 0.41234 0.43399 0.44535 0.44845 0.47149 0.49830 0.53865 RFO step: Lambda=-6.02666313D-06. 1 2 3 0.00195365 0.00000179 0.00000000 0.00000129 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A42 A43 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 3.74748 2.66893 1.86557 2.69004 2.68556 2.87246 2.69626 2.68949 2.88103 2.68022 2.86721 2.67575 2.86979 2.07772 2.09091 2.09101 2.08933 2.08937 2.09137 2.09009 2.09010 2.07841 2.09000 2.08998 2.07920 1.93337 2.07224 2.12630 2.08464 2.07033 2.09487 2.11798 2.05592 2.11168 2.11558 2.05529 2.11620 2.11170 2.00903 2.12915 2.14500 2.05684 2.05877 2.16758 1.92401 1.94610 1.94589 1.88641 1.88627 1.87274 1.94613 1.94685 1.98609 1.87869 1.84951 1.84944 1.93684 1.93693 1.95303 1.85695 1.88829 1.88823 1.93589 1.93572 1.96183 1.85598 1.88503 1.88520 -3.14025 0.00125 -0.00031 3.14135 3.14158 0.00006 -3.14156 0.00012 -0.00026 3.14142 -3.13961 -1.04427 1.04854 0.00228 2.09763 -2.09275 -0.00039 3.14119 3.14031 -0.00130 -3.14125 0.00024 0.00124 -3.14045 -1.04956 1.05151 -3.14040 2.09111 -2.09100 0.00028 3.14153 0.00014 -0.00013 -3.14151 2.11114 -2.11114 -0.00001 -1.03039 1.03052 -3.14153 -3.14117 0.00021 0.00044 -3.14137 2.11226 -2.11260 -0.00012 -1.02934 1.02898 3.14146 0.00022 0.00078 0.00068 -0.00015 0.00009 -0.00008 0.00020 -0.00012 -0.00004 -0.00013 -0.00020 -0.00034 -0.00022 -0.00017 -0.00017 -0.00018 -0.00018 -0.00018 -0.00019 -0.00016 -0.00016 -0.00011 -0.00015 -0.00015 -0.00027 0.00026 -0.00004 -0.00035 0.00039 -0.00017 -0.00004 0.00022 -0.00011 -0.00047 0.00058 -0.00005 0.00005 0.00000 0.00008 -0.00021 0.00013 0.00018 -0.00043 0.00025 0.00017 -0.00010 -0.00010 -0.00002 -0.00002 0.00006 -0.00005 -0.00004 0.00018 0.00004 -0.00007 -0.00007 0.00001 0.00002 -0.00006 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00005 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00009 0.00002 -0.00007 -0.00018 -0.00003 -0.00016 -0.00006 -0.00007 -0.00012 -0.00006 -0.00011 -0.00010 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 -0.00023 -0.00002 0.00008 -0.00006 -0.00001 -0.00027 0.00028 -0.00011 0.00001 0.00011 -0.00011 -0.00015 0.00026 -0.00021 0.00013 0.00007 -0.00013 -0.00005 0.00017 -0.00007 -0.00009 -0.00009 0.00012 0.00012 0.00002 -0.00010 -0.00010 0.00007 0.00002 0.00006 0.00006 -0.00011 -0.00011 -0.00009 0.00005 0.00014 0.00014 -0.00008 -0.00008 -0.00021 0.00010 0.00015 0.00015 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00007 -0.00003 0.00002 -0.00007 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00007 -0.00003 0.00002 0.00006 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00001 0.00005 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00161 0.00194 0.00143 -0.00031 0.00006 -0.00011 0.00052 -0.00048 -0.00015 -0.00047 -0.00056 -0.00094 -0.00061 -0.00053 -0.00052 -0.00055 -0.00055 -0.00053 -0.00052 -0.00050 -0.00050 -0.00037 -0.00048 -0.00048 -0.00084 0.00121 -0.00021 -0.00136 0.00157 -0.00062 -0.00013 0.00075 -0.00077 -0.00176 0.00253 -0.00051 0.00038 0.00014 0.00036 -0.00113 0.00077 0.00056 -0.00190 0.00135 0.00102 -0.00081 -0.00080 0.00020 0.00024 0.00017 -0.00041 -0.00032 0.00102 0.00029 -0.00034 -0.00025 -0.00001 0.00001 -0.00071 0.00056 0.00010 0.00012 -0.00029 -0.00032 0.00012 0.00027 0.00013 0.00013 0.00022 0.00026 0.00002 0.00012 0.00000 0.00009 -0.00006 -0.00010 -0.00004 -0.00008 -0.00050 -0.00009 -0.00097 -0.00053 -0.00011 -0.00100 -0.00008 -0.00009 -0.00007 -0.00009 0.00009 0.00013 0.00009 0.00013 0.00061 0.00048 0.00064 0.00062 0.00049 0.00064 0.00001 0.00002 -0.00008 -0.00007 -0.00010 0.00060 0.00027 -0.00001 0.00069 0.00036 0.00002 0.00000 0.00003 0.00002 -0.00004 -0.00009 -0.00008 -0.00005 -0.00011 -0.00010 0.00166 0.00203 0.00145 -0.00038 -0.00013 -0.00014 0.00036 -0.00053 -0.00022 -0.00059 -0.00062 -0.00105 -0.00071 -0.00052 -0.00055 -0.00058 -0.00057 -0.00055 -0.00054 -0.00053 -0.00053 -0.00040 -0.00051 -0.00051 -0.00084 0.00098 -0.00022 -0.00129 0.00151 -0.00063 -0.00040 0.00103 -0.00089 -0.00175 0.00264 -0.00062 0.00022 0.00040 0.00016 -0.00100 0.00084 0.00043 -0.00195 0.00152 0.00095 -0.00090 -0.00088 0.00032 0.00036 0.00019 -0.00051 -0.00042 0.00109 0.00032 -0.00028 -0.00020 -0.00012 -0.00010 -0.00081 0.00061 0.00024 0.00026 -0.00037 -0.00041 -0.00009 0.00037 0.00028 0.00028 0.00023 0.00027 0.00002 0.00012 0.00000 0.00010 -0.00006 -0.00011 -0.00004 -0.00009 -0.00053 -0.00007 -0.00105 -0.00055 -0.00009 -0.00107 -0.00008 -0.00010 -0.00009 -0.00010 0.00009 0.00014 0.00009 0.00014 0.00069 0.00045 0.00066 0.00068 0.00044 0.00065 0.00001 0.00003 -0.00009 -0.00007 -0.00006 0.00057 0.00028 0.00004 0.00067 0.00037 0.00002 0.00000 0.00004 0.00002 -0.00005 -0.00009 -0.00008 -0.00007 -0.00010 -0.00010 3.74914 2.67096 1.86702 2.68966 2.68543 2.87232 2.69662 2.68896 2.88081 2.67962 2.86659 2.67470 2.86908 2.07720 2.09037 2.09043 2.08876 2.08882 2.09084 2.08956 2.08958 2.07801 2.08949 2.08947 2.07837 1.93435 2.07202 2.12501 2.08615 2.06970 2.09447 2.11901 2.05504 2.10992 2.11822 2.05467 2.11642 2.11209 2.00919 2.12815 2.14584 2.05727 2.05682 2.16910 1.92496 1.94520 1.94501 1.88674 1.88663 1.87293 1.94562 1.94643 1.98718 1.87900 1.84923 1.84925 1.93672 1.93683 1.95223 1.85756 1.88852 1.88849 1.93552 1.93531 1.96174 1.85635 1.88532 1.88548 -3.14002 0.00153 -0.00028 3.14147 3.14159 0.00015 3.14156 0.00002 -0.00030 3.14134 -3.14014 -1.04434 1.04750 0.00173 2.09753 -2.09381 -0.00047 3.14109 3.14022 -0.00140 -3.14117 0.00037 0.00134 -3.14031 -1.04888 1.05196 -3.13974 2.09179 -2.09055 0.00093 3.14154 0.00017 -0.00022 -3.14158 2.11108 -2.11057 0.00027 -1.03035 1.03118 -3.14116 -3.14115 0.00022 0.00047 -3.14135 2.11221 -2.11268 -0.00020 -1.02941 1.02888 3.14136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000779 0.000166 0.008333 0.001954 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.814467e-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 R25 1 2 2 3 3 3 4 4 4 5 5 6 6 9 9 9 10 10 10 11 11 11 12 12 12 8 7 25 5 7 9 6 7 10 8 11 8 12 13 14 15 16 17 18 19 20 21 22 23 24 1.9831 1.4123 0.9872 1.4235 1.4211 1.52 1.4268 1.4232 1.5246 1.4183 1.5173 1.4159 1.5186 1.0995 1.1065 1.1065 1.1056 1.1056 1.1067 1.106 1.106 1.0998 1.106 1.106 1.1003 -DE/DX = 0.0002|-DE/DX = 0.0008|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003 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 A42 A43 7 5 5 7 6 6 7 3 3 8 4 4 8 2 2 3 1 1 5 3 3 3 13 13 14 4 4 4 16 16 17 5 5 5 19 19 20 6 6 6 22 22 23 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 25 7 9 9 7 10 10 8 11 11 8 12 12 3 4 4 5 6 6 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 110.774 118.7309 121.8278 119.4414 118.6213 120.0274 121.3513 117.7958 120.9902 121.214 117.7595 121.2492 120.9913 115.1091 121.9914 122.8995 117.8481 117.9589 124.193 110.2376 111.5031 111.4915 108.0835 108.0753 107.3 111.5052 111.5465 113.7947 107.6408 105.9693 105.9652 110.9728 110.978 111.9006 106.3953 108.1908 108.1875 110.9184 110.9088 112.4043 106.34 108.0045 108.0139 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 25 25 7 7 9 9 5 5 9 9 5 5 5 7 7 7 7 7 10 10 6 6 10 10 6 6 6 7 7 7 3 3 11 11 3 3 3 8 8 8 4 4 12 12 4 4 4 8 8 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 5 5 5 5 7 7 7 7 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 3 4 8 11 8 11 2 4 2 4 13 14 15 13 14 15 8 12 8 12 2 3 2 3 16 17 18 16 17 18 1 6 1 6 19 20 21 19 20 21 1 5 1 5 22 23 24 22 23 -179.9228 0.0718 -0.0177 179.9861 179.9995 0.0032 180.0017 0.0071 -0.0151 179.9904 -179.8864 -59.8321 60.0772 0.1309 120.1852 -119.9055 -0.0226 179.9767 179.9265 -0.0743 -179.9806 0.0136 0.0711 -179.9347 -60.1356 60.2469 -179.9318 119.812 -119.8054 0.0158 179.9962 0.0083 -0.0075 -179.9954 120.9593 -120.9596 -0.0004 -59.0369 59.0443 -179.9965 -179.9757 0.0122 0.025 -179.987 121.0237 -121.0429 -0.007 -58.9771 58.9564 -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 0 0 216.0103999999999 AuxInfo=1/0/N:11,12,9,10,5,6,3,4,8,7,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:25BrOC3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;s3;s4;s2s3s4;s1s5s6;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.040862 0.000000 4.184975 2.351854 0.000000 4.183447 2.433262 2.482143 0.000000 2.869339 3.639203 1.406592 2.846573 0.000000 2.867937 3.695132 2.851579 1.408024 2.472350 0.000000 4.665132 1.377464 1.410624 1.409380 2.415093 2.418138 0.000000 1.917851 4.123284 2.422286 2.418635 1.407742 1.405129 2.747283 0.000000 5.409495 2.726044 1.493268 3.828271 2.544145 4.343737 2.507074 3.815303 0.000000 5.403829 2.875353 3.833069 1.494938 4.340690 2.540027 2.511699 3.809518 5.012486 0.000000 3.096155 4.876571 2.524762 4.338737 1.492632 3.826093 3.799166 2.513746 2.982205 5.833164 0.000000 3.095712 4.960466 4.344032 2.528509 3.827127 1.492924 3.802707 2.512124 5.836541 2.976324 5.021361 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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 24 H 1S 2S 25 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21113 0.78938 0.95539 1.37886 1.34314 0.18885 0.50293 0.55886 0.01144 0.03504 0.02799 1.13226 0.85947 0.94537 0.89094 1.02845 1.13082 1.31138 0.25952 0.33819 0.52351 1.17430 0.81390 0.74970 0.39545 0.91172 0.89970 0.80654 -0.10354 -0.02147 0.23720 1.17425 0.81395 0.74302 0.38206 0.91030 0.88920 0.83390 -0.05194 -0.02687 0.25019 1.17434 0.81387 0.75413 0.36166 0.91777 0.90713 0.78191 -0.25716 -0.17485 0.18264 1.17432 0.81389 0.75273 0.36062 0.91246 0.90874 0.78876 -0.24732 -0.18648 0.17892 1.17438 0.81378 0.76914 0.33795 0.75891 0.97274 0.82753 0.04157 0.16020 0.20978 1.17439 0.81379 0.72877 0.80095 0.74773 0.95364 0.87450 -0.04922 0.31561 0.30849 1.17413 0.81429 0.72120 0.72172 0.93873 0.89301 0.92284 0.27328 0.18793 0.20931 1.17416 0.81426 0.72169 0.72784 0.89815 0.90850 0.93817 0.20153 0.17871 0.24350 1.17414 0.81424 0.71968 0.74784 0.92904 0.89624 0.92929 0.24440 0.19037 0.23962 1.17414 0.81424 0.71954 0.74859 0.92885 0.89412 0.93145 0.24253 0.18708 0.24586 0.50681 0.20875 0.51152 0.25902 0.51148 0.25885 0.50945 0.23744 0.50945 0.23746 0.52193 0.30095 0.50807 0.23574 0.50807 0.23571 0.51592 0.22928 0.50776 0.23261 0.50777 0.23260 0.51771 0.23751 0.47938 0.18733 -1.7624 -1.7384 0.0551 2.4761 -83.2165 -71.2444 -83.7787 5.3919 -0.1125 -0.2955 -3.8033 8.1688 -4.3655 5.3919 -0.1125 -0.2955 -106.3889 -2.5404 -2.4897 -33.0301 -17.0875 -0.1840 -28.3706 0.0082 -0.5016 0.4680 -1911.2476 -1429.3506 -122.3027 57.1030 13.0579 3.5904 8.6818 16.0352 8.6442 -554.4122 -355.3420 -257.7728 1.3561 4.9237 0.6804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.0103999999999 AuxInfo=1/0/N:11,12,9,10,5,6,3,4,8,7,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:25BrOC3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;s3;s4;s2s3s4;s1s5s6;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.161431 0.000000 4.257599 2.391181 0.000000 4.259934 2.479935 2.498477 0.000000 2.927787 3.701610 1.423506 2.878949 0.000000 2.927536 3.762251 2.879206 1.426798 2.504738 0.000000 4.751123 1.412337 1.421136 1.423219 2.447629 2.450865 0.000000 1.983084 4.178687 2.433300 2.433637 1.418309 1.415948 2.768042 0.000000 5.495911 2.767966 1.520041 3.872382 2.572764 4.398459 2.540424 3.849000 0.000000 5.477823 2.966503 3.893099 1.524575 4.403488 2.556785 2.570546 3.839015 5.106609 0.000000 3.163969 4.950504 2.559807 4.395995 1.517263 3.885506 3.850488 2.558148 3.006365 5.920568 0.000000 3.159821 5.046185 4.397513 2.567110 3.885277 1.518625 3.857352 2.554513 5.917010 2.977602 5.107168 0.000000 6.385762 2.237800 2.162316 4.030111 3.471399 4.864525 2.607054 4.595292 1.099483 5.008628 4.089892 6.359071 0.000000 5.690171 3.534498 2.183523 4.532324 2.904119 4.925045 3.280062 4.228519 1.106463 5.796563 2.982311 6.416739 1.785597 0.000000 5.691829 3.531712 2.183416 4.530853 2.905549 4.924745 3.278333 4.229354 1.106514 5.793939 2.985486 6.416539 1.785546 1.782358 0.000000 5.659689 3.725824 4.543816 2.186910 4.919593 2.882477 3.302928 4.208442 5.789456 1.105625 6.408756 2.946988 5.724978 6.578132 6.329134 0.000000 5.662008 3.725290 4.544898 2.187444 4.921335 2.883869 3.303362 4.210304 5.790378 1.105648 6.410775 2.947989 5.724716 6.333158 6.577046 1.784874 0.000000 6.422151 2.542430 4.139215 2.215991 4.949569 3.501837 2.719137 4.649060 5.095933 1.106708 6.446211 4.078879 4.760664 5.816843 5.813261 1.766491 1.766462 0.000000 3.018920 5.632154 3.294565 4.895414 2.174092 4.225661 4.493676 2.874308 3.771855 6.394022 1.106028 5.289768 4.833370 3.482476 3.912535 6.946185 6.716961 6.987130 0.000000 3.018953 5.632124 3.294629 4.895336 2.174163 4.225747 4.493634 2.874441 3.771854 6.393485 1.106034 5.289984 4.834136 3.908991 3.485203 6.714193 6.947750 6.986286 1.771214 0.000000 4.263683 4.932051 2.667948 4.925835 2.180970 4.684100 4.083019 3.475253 2.504824 6.425077 1.099846 6.020658 3.594607 2.312229 2.316283 6.977252 6.979093 6.789955 1.786750 1.786718 0.000000 3.011969 5.718075 4.894644 3.300921 4.223226 2.174569 4.498823 2.869027 6.391774 3.743554 5.287683 1.105979 6.904968 6.955239 6.724691 3.443816 3.876657 4.821882 5.528467 5.237444 6.254090 0.000000 3.012005 5.717775 4.894214 3.300919 4.222853 2.174443 4.498561 2.868738 6.391315 3.744513 5.287313 1.105972 6.903974 6.724404 6.955213 3.876710 3.446346 4.823046 5.236841 5.528398 6.253668 1.770484 0.000000 4.260068 5.071589 4.938075 2.685801 4.691420 2.188721 4.102171 3.477173 6.425527 2.480945 6.026609 1.100267 6.701557 6.988407 6.987655 2.283325 2.283164 3.564319 6.260965 6.261168 6.867617 1.784945 1.785046 0.000000 6.616872 0.987218 3.237177 2.532475 4.429941 3.945907 1.989561 4.654805 3.753897 2.463570 5.779781 5.017639 3.187835 4.496142 4.493631 3.202354 3.200321 1.749563 6.424462 6.424734 5.853164 5.730047 5.729485 4.828086 0.000000 1.0139305 0.4838975 0.3302926 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= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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= 23496 LenC2= 4585 LenP2D= 15898. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 147 RedAO= T EigKep= 2.36D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 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= 25 MxSgA2= 25. 1 Closed 1 1 1 -476.568297725243 -476.653267536491 -0.084969811248 -476.838187578658 -0.184920042168 -476.838539549315 -0.000351970656 -476.842968701106 -0.004429151791 -476.843379468904 -0.000410767799 -476.843390346084 -0.000010877180 -476.843393448269 -0.000003102185 -476.843393510732 -0.000000062463 -476.843393564462 -0.000000053731 -476.843393567296 -0.000000002834 -476.843393567796 -0.000000000500 -476.843393567807 -0.000000000011 -476.843393567807 0.000000000000 -476.843393568 14 4.660849487677e+02 -2.462768384145e+03 8.406195631282e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=60876894. IVT= 85191 IEndB= 85191 NGot= 402653184 MDV= 343397113 LenX= 343397113 LenY= 343375063 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= 10878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.93391742e-01 -6.83934427e-01 2.16792729e-02 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 35 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021233748 -0.000262581 -0.000392032 -0.030351970 -0.008128975 0.000666830 -0.000608276 -0.007908479 0.000139822 -0.000786706 0.008055620 -0.000069442 0.002483764 0.002019263 -0.000073168 0.002675888 -0.001780835 -0.000030487 0.010475349 0.002881393 -0.000251811 -0.012180476 -0.000144605 0.000225733 -0.011300907 0.008235564 0.000139854 -0.000735536 -0.009767514 0.000114671 0.004822997 0.013505850 -0.000271194 0.005688613 -0.012543992 0.000066516 0.002310901 -0.001889799 -0.000040109 0.001997322 0.004428246 0.002736261 0.001860240 0.004344198 -0.002957937 -0.001247673 -0.003020729 -0.002189789 -0.001203998 -0.003006590 0.002322279 -0.001919459 -0.005174380 0.000108446 0.003074505 -0.000264559 0.001200532 0.003033517 -0.000294743 -0.001303375 -0.003907301 0.000599327 0.000067356 0.002794312 0.000084495 -0.001163058 0.002836106 0.000128470 0.001062723 -0.004175837 -0.001704405 0.000095566 0.003130876 0.011609758 -0.000204188 0.030351970 0.006213143 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -476.849574592627 -476.849632815272 -0.000058222645 -476.849624686315 0.000008128957 -476.849640558838 -0.000015872523 -476.849641167592 -0.000000608754 -476.849641207554 -0.000000039963 -476.849641213930 -0.000000006375 -476.849641214411 -0.000000000481 -476.849641214447 -0.000000000036 -476.849641214457 -0.000000000010 -476.849641214448 0.000000000009 -476.849641214 11 4.655286638408e+02 -2.444136026462e+03 8.316206754873e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=60876894. IVT= 85191 IEndB= 85191 NGot= 402653184 MDV= 343397113 LenX= 343397113 LenY= 343375063 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= 10878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790526 -9.963504 -9.944918 -9.923476 -9.921323 -9.920207 -9.913676 -9.913172 -9.893484 -9.888228 -9.883130 -0.969255 -0.796703 -0.741500 -0.731805 -0.679107 -0.667785 -0.648418 -0.608110 -0.585257 -0.540996 -0.509335 -0.480499 -0.445942 -0.407555 -0.399699 -0.379055 -0.378301 -0.368541 -0.366072 -0.357249 -0.355511 -0.354610 -0.342017 -0.331288 -0.329788 -0.318095 -0.302278 -0.293636 -0.289628 -0.249039 -0.243364 -0.206292 -0.186631 -0.038541 -0.034428 -0.024502 0.022484 0.037103 0.049794 0.054526 0.087738 0.097417 0.099833 0.113927 0.126026 0.130752 0.143189 0.149766 0.151924 0.157768 0.165063 0.167452 0.176512 0.180191 0.196759 0.208224 0.209705 0.222625 0.243704 0.250372 0.250610 0.256661 0.259729 0.278787 0.293139 0.303486 0.304770 0.316456 0.318420 0.332381 0.337410 0.354435 0.361102 0.390063 0.399322 0.401737 0.405087 0.421801 0.429259 0.435850 0.442148 0.444721 0.466493 0.467639 0.472275 0.488454 0.495316 0.504769 0.543545 0.579799 0.586273 0.600664 0.647055 0.657059 0.740270 0.750938 0.759083 0.819728 0.846714 0.898876 0.912090 0.928544 0.942337 0.972794 0.990246 1.015349 1.020058 1.052080 1.057512 1.078509 1.084509 1.121786 1.122757 1.135063 1.137257 1.171842 1.179499 1.215292 1.240245 1.265935 1.337353 1.349034 1.371170 1.718928 8.079420 22.294896 22.575666 22.578340 22.617516 22.637809 22.643954 22.654990 22.699070 22.713346 22.846702 41.521588 29.116748 15.955645 15.955513 15.955354 15.955170 15.955240 15.955964 15.954934 15.955350 15.955329 15.955711 2.563899 1.393470 0.959271 1.456304 1.410256 1.422754 1.333575 1.578855 1.512758 1.642772 1.514041 1.405785 1.342776 1.216457 0.909923 1.206002 0.917126 1.298392 0.965488 1.331534 1.330697 1.005135 1.211180 1.167405 1.453291 1.542767 1.436366 1.821099 1.122142 1.048128 0.793700 1.232157 1.547871 1.448399 1.458747 1.639299 1.475548 0.424756 0.248546 0.418904 1.577734 1.414501 1.124235 1.211892 1.022922 1.442337 0.958072 0.984778 0.969585 1.074412 1.056390 1.001201 1.257351 1.175131 0.987951 1.354225 1.143505 1.512675 1.408882 1.379694 1.446881 0.953931 1.280187 1.384286 1.482849 1.435136 1.785200 1.294505 1.469247 1.777000 1.835971 2.138430 1.727729 2.262679 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-1.37182 -0.36897 0.36218 0.35934 -0.35797 -0.29814 -0.32273 0.10753 0.32574 0.05146 0.01372 0.01789 0.04807 0.00051 -0.01042 0.02110 0.00017 0.04911 -0.04149 -0.03754 -0.01755 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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0.03543 0.02896 1.13230 0.85945 0.94679 0.89706 1.01280 1.12932 1.31567 0.27318 0.33371 0.53090 1.17435 0.81393 0.74873 0.42735 0.90107 0.89175 0.79922 -0.10882 -0.02649 0.24053 1.17431 0.81399 0.74186 0.41725 0.89779 0.87939 0.82524 -0.08037 -0.03925 0.25263 1.17438 0.81391 0.75309 0.39873 0.90652 0.89907 0.77732 -0.23495 -0.16368 0.19077 1.17437 0.81393 0.75179 0.39946 0.90101 0.90018 0.78361 -0.23372 -0.16876 0.18888 1.17444 0.81382 0.76630 0.37438 0.74481 0.96112 0.82524 0.03747 0.16040 0.21570 1.17448 0.81378 0.73236 0.79734 0.71994 0.94612 0.86547 -0.00325 0.25950 0.29775 1.17417 0.81430 0.72061 0.73313 0.93639 0.88198 0.91817 0.27089 0.18603 0.20844 1.17419 0.81428 0.72034 0.74064 0.89877 0.89464 0.93319 0.22111 0.18094 0.23856 1.17417 0.81426 0.71979 0.75274 0.92518 0.88415 0.92844 0.23780 0.18599 0.23910 1.17417 0.81426 0.71944 0.75440 0.92465 0.88211 0.93042 0.23625 0.18335 0.24490 0.50767 0.20825 0.50840 0.26430 0.50837 0.26422 0.50753 0.24158 0.50752 0.24166 0.51723 0.29397 0.50626 0.23813 0.50626 0.23811 0.51440 0.23428 0.50612 0.23494 0.50612 0.23492 0.51552 0.24164 0.48555 0.17585 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 24 25 Br O C C C C C C C C C C H H H H H H H H H H H H H -0.026127 -0.431188 0.138381 0.117160 0.484823 0.489248 -0.073680 -0.603495 -0.844129 -0.816663 -0.861614 -0.863945 0.284081 0.227301 0.227410 0.250894 0.250820 0.188807 0.255613 0.255635 0.251327 0.258940 0.258964 0.242844 0.338593 0.00000 -7.30775180e-01 -6.79180422e-01 2.28536933e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8574 -1.7263 0.0581 2.5365 -83.8399 -70.6398 -84.3006 5.6178 -0.1201 -0.3169 -4.2465 8.9536 -4.7072 5.6178 -0.1201 -0.3169 -110.4108 -2.9400 -2.4477 -33.9440 -18.2658 -0.0980 -29.0214 -0.1459 -0.4694 0.5015 -1970.5115 -1466.7657 -123.5979 62.9716 13.4759 6.3534 8.8001 16.7759 8.9542 -569.3575 -366.7100 -265.9770 1.2612 5.0527 1.1552 0 -476.8496412 4.384E-9 2.533E-4 -3.1571354,6.6568162,-3.4996808,4.1767199,-0.089259,-0.235641 C01 [X(C10H13Br1O1)] -0.7307752 -0.6791804 0.0228537 @ 0.000214762 -0.000163467 -0.000000535 -0.000381960 0.000403949 -0.000004769 -0.000139722 0.000163872 -0.000002478 -0.000525507 -0.000066590 -0.000000418 0.000541478 0.000008911 -0.000017791 0.000721106 0.000001328 -0.000016553 0.001203262 0.000010983 -0.000005027 -0.000927855 -0.000024523 0.000022975 0.000041207 0.000177799 -0.000017403 -0.000034521 -0.000070291 0.000007293 -0.000170378 0.000076245 0.000006493 -0.000083743 -0.000034451 0.000001507 0.000144011 0.000121123 -0.000006624 -0.000012731 -0.000145100 -0.000111299 -0.000000476 -0.000142102 0.000131259 -0.000049420 0.000125945 0.000126189 -0.000058436 0.000119103 -0.000126837 0.000174546 -0.000143794 -0.000013857 -0.000133261 0.000009370 -0.000099586 -0.000129156 0.000015290 0.000104963 0.000045984 -0.000104720 0.000006518 -0.000107521 0.000011471 0.000108128 -0.000113069 0.000010150 -0.000104813 0.000190091 0.000197331 -0.000006184 -0.000408691 -0.000557832 0.000018848 216.0103999999999 AuxInfo=1/0/N:11,12,9,10,5,6,3,4,8,7,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:25BrOC3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;s3;s4;s2s3s4;s1s5s6;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000278651 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H13BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.0103999999999 0 1 AuxInfo=1/0/N:11,12,9,10,5,6,3,4,8,7,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:25BrOC3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;s3;s4;s2s3s4;s1s5s6;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21757.inp" -scrdir="/scratch/" chk=000278651-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278651 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 79 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.001204 0.000253 0.007572 0.002252 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.708576e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 670.1370620626 147 335 147 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 25 25 25 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 0 0 216.0103999999999 AuxInfo=1/0/N:11,12,9,10,5,6,3,4,8,7,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:25BrOC3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;s3;s4;s2s3s4;s1s5s6;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.161431 0.000000 4.257599 2.391180 0.000000 4.259934 2.479934 2.498477 0.000000 2.927788 3.701609 1.423506 2.878950 0.000000 2.927536 3.762251 2.879206 1.426799 2.504739 0.000000 4.751123 1.412336 1.421137 1.423219 2.447630 2.450865 0.000000 1.983083 4.178687 2.433300 2.433638 1.418310 1.415948 2.768042 0.000000 5.495910 2.767965 1.520040 3.872381 2.572763 4.398459 2.540424 3.848999 0.000000 5.477823 2.966503 3.893099 1.524575 4.403488 2.556785 2.570546 3.839015 5.106608 0.000000 3.163970 4.950504 2.559808 4.395995 1.517263 3.885507 3.850488 2.558149 3.006365 5.920569 0.000000 3.159821 5.046185 4.397513 2.567110 3.885278 1.518625 3.857352 2.554513 5.917009 2.977602 5.107168 0.000000 6.385762 2.237800 2.162316 4.030111 3.471399 4.864525 2.607054 4.595292 1.099484 5.008628 4.089893 6.359071 0.000000 5.690170 3.534498 2.183523 4.532325 2.904119 4.925046 3.280063 4.228519 1.106464 5.796563 2.982311 6.416739 1.785598 0.000000 5.691829 3.531711 2.183416 4.530853 2.905549 4.924746 3.278333 4.229354 1.106514 5.793938 2.985487 6.416539 1.785546 1.782358 0.000000 5.659689 3.725824 4.543816 2.186910 4.919593 2.882477 3.302927 4.208442 5.789456 1.105624 6.408756 2.946988 5.724977 6.578132 6.329133 0.000000 5.662007 3.725290 4.544897 2.187444 4.921335 2.883868 3.303362 4.210303 5.790378 1.105648 6.410775 2.947989 5.724716 6.333158 6.577045 1.784874 0.000000 6.422150 2.542430 4.139214 2.215991 4.949569 3.501837 2.719137 4.649059 5.095932 1.106708 6.446211 4.078879 4.760663 5.816843 5.813260 1.766491 1.766462 0.000000 3.018920 5.632153 3.294565 4.895414 2.174092 4.225661 4.493676 2.874308 3.771854 6.394022 1.106028 5.289768 4.833370 3.482475 3.912535 6.946185 6.716960 6.987130 0.000000 3.018953 5.632123 3.294629 4.895336 2.174162 4.225747 4.493634 2.874441 3.771854 6.393485 1.106034 5.289983 4.834137 3.908990 3.485203 6.714192 6.947749 6.986285 1.771213 0.000000 4.263683 4.932051 2.667949 4.925836 2.180970 4.684101 4.083019 3.475253 2.504824 6.425077 1.099846 6.020658 3.594608 2.312230 2.316283 6.977252 6.979093 6.789955 1.786750 1.786717 0.000000 3.011969 5.718075 4.894644 3.300921 4.223226 2.174569 4.498823 2.869027 6.391774 3.743554 5.287683 1.105979 6.904968 6.955239 6.724692 3.443817 3.876657 4.821882 5.528467 5.237444 6.254090 0.000000 3.012004 5.717774 4.894214 3.300919 4.222853 2.174442 4.498561 2.868737 6.391314 3.744513 5.287313 1.105972 6.903974 6.724404 6.955213 3.876710 3.446346 4.823046 5.236840 5.528398 6.253668 1.770484 0.000000 4.260068 5.071589 4.938075 2.685801 4.691421 2.188721 4.102171 3.477172 6.425527 2.480945 6.026610 1.100267 6.701557 6.988407 6.987654 2.283325 2.283164 3.564320 6.260965 6.261168 6.867617 1.784945 1.785046 0.000000 6.616872 0.987218 3.237176 2.532474 4.429941 3.945907 1.989561 4.654804 3.753897 2.463570 5.779781 5.017639 3.187834 4.496142 4.493631 3.202354 3.200322 1.749563 6.424461 6.424733 5.853164 5.730047 5.729485 4.828086 0.000000 C10H13BrO 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 0 0 216.0103999999999 AuxInfo=1/0/N:11,12,9,10,5,6,3,4,8,7,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:25BrOC3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;s3;s4;s2s3s4;s1s5s6;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0139305 0.4838975 0.3302926 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= 23496 LenC2= 4585 LenP2D= 15898. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 147 RedAO= T EigKep= 2.36D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 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= 25 MxSgA2= 25. 1 Closed 1 1 1 -476.592678392031 -476.669274551308 -0.076596159278 -476.843261497079 -0.173986945771 -476.844589848575 -0.001328351495 -476.849166655340 -0.004576806765 -476.849623961835 -0.000457306495 -476.849639088873 -0.000015127038 -476.849642951407 -0.000003862534 -476.849643038293 -0.000000086887 -476.849643081921 -0.000000043628 -476.849643086448 -0.000000004526 -476.849643087243 -0.000000000795 -476.849643087266 -0.000000000024 -476.849643087276 -0.000000000009 -476.849643087 14 4.655286524767e+02 -2.444136036933e+03 8.316206793060e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=60877138. IVT= 85435 IEndB= 85435 NGot= 402653184 MDV= 343396869 LenX= 343396869 LenY= 343374819 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= 10878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652783 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=60799220. 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= 10878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 77 vectors produced by pass 0 Test12= 5.81D-15 1.28D-09 XBig12= 3.14D+02 1.04D+01. AX will form 77 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.81D-15 1.28D-09 XBig12= 7.08D+01 1.87D+00. 75 vectors produced by pass 2 Test12= 5.81D-15 1.28D-09 XBig12= 2.52D-01 6.60D-02. 75 vectors produced by pass 3 Test12= 5.81D-15 1.28D-09 XBig12= 1.92D-04 1.79D-03. 46 vectors produced by pass 4 Test12= 5.81D-15 1.28D-09 XBig12= 2.28D-08 1.60D-05. 6 vectors produced by pass 5 Test12= 5.81D-15 1.28D-09 XBig12= 2.81D-12 2.86D-07. 2 vectors produced by pass 6 Test12= 5.81D-15 1.28D-09 XBig12= 1.63D-15 5.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 356 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.554 -0.955 149.406 0.005 -0.010 68.181 319.631 1.070 258.189 0.014 -0.023 108.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT990.200S 2018-03-25T06:46:36.000+02:00 -18.79053 -9.96350 -9.94492 -9.92348 -9.92132 -9.92021 -9.91368 -9.91317 -9.89348 -9.88823 -9.88313 -0.96925 -0.79670 -0.74150 -0.73181 -0.67911 -0.66779 -0.64842 -0.60811 -0.58526 -0.54100 -0.50933 -0.48050 -0.44594 -0.40756 -0.39970 -0.37906 -0.37830 -0.36854 -0.36607 -0.35725 -0.35551 -0.35461 -0.34202 -0.33129 -0.32979 -0.31809 -0.30228 -0.29364 -0.28963 -0.24904 -0.24336 -0.20629 -0.18663 -0.03854 -0.03443 -0.02450 0.02248 0.03710 0.04979 0.05452 0.08774 0.09742 0.09983 0.11393 0.12603 0.13075 0.14319 0.14977 0.15192 0.15777 0.16506 0.16745 0.17651 0.18019 0.19676 0.20822 0.20970 0.22262 0.24370 0.25037 0.25061 0.25666 0.25973 0.27879 0.29314 0.30349 0.30477 0.31646 0.31842 0.33238 0.33741 0.35443 0.36110 0.39006 0.39932 0.40174 0.40509 0.42180 0.42926 0.43585 0.44215 0.44472 0.46649 0.46764 0.47228 0.48845 0.49531 0.50477 0.54355 0.57980 0.58627 0.60066 0.64706 0.65706 0.74027 0.75093 0.75909 0.81973 0.84671 0.89888 0.91209 0.92854 0.94234 0.97279 0.99025 1.01535 1.02006 1.05208 1.05751 1.07851 1.08451 1.12179 1.12276 1.13506 1.13726 1.17184 1.17950 1.21529 1.24024 1.26593 1.33735 1.34903 1.37117 1.71893 8.07942 22.29490 22.57567 22.57834 22.61752 22.63781 22.64395 22.65499 22.69907 22.71335 22.84670 41.52159 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 24 25 Br O C C C C C C C C C C H H H H H H H H H H H H H -0.026127 -0.431190 0.138384 0.117150 0.484803 0.489257 -0.073666 -0.603497 -0.844131 -0.816663 -0.861611 -0.863942 0.284082 0.227302 0.227411 0.250896 0.250820 0.188806 0.255616 0.255634 0.251328 0.258940 0.258964 0.242844 0.338592 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O C C C C C C C C C C -0.026127 -0.092599 0.138384 0.117150 0.484803 0.489257 -0.073666 -0.603497 -0.105337 -0.126140 -0.099033 -0.103194 0.00000 -7.29273530e-01 6.81179173e-01 -1.89361628e-04 1.71553553e+02 -9.55461771e-01 1.49406276e+02 5.41826598e-03 -9.84259104e-03 6.81813656e+01 -18.2131 0.0004 0.0004 0.0006 6.4062 11.3986 15.5500 71.9992 106.4071 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.3834 71.9845 106.3976 123.1835 135.6495 155.3795 174.7053 191.4831 210.8191 237.7326 274.7176 332.4450 348.2850 355.8467 356.4123 361.3521 391.3076 438.0763 496.0540 567.4099 577.5409 592.5161 607.5984 712.5436 750.9247 831.1674 923.3671 1002.0900 1012.7917 1019.5032 1026.3618 1042.3796 1046.6110 1053.8701 1073.5055 1089.5323 1183.1443 1210.9893 1324.8666 1351.9414 1391.7585 1397.8143 1402.2545 1405.1266 1417.3960 1444.8637 1457.1637 1458.4121 1468.1543 1474.9257 1481.6269 1484.6103 1497.2229 1499.2601 1562.1292 1609.1075 2971.0566 2979.4732 2985.0457 2985.5638 3044.7875 3050.5558 3055.4223 3055.6011 3061.2484 3112.0153 3115.1319 3120.2414 3596.2620 1.2589 3.4722 1.6840 1.2270 1.4185 1.8625 1.1680 6.1707 1.9939 8.0795 1.2486 3.3272 2.9573 2.7939 3.5417 4.0754 3.4267 4.9786 5.0156 5.3194 3.5460 2.8398 5.7612 4.3404 4.4333 2.9966 2.6273 1.3681 1.6907 1.3989 1.4030 1.9890 1.5798 1.5748 2.3239 2.5903 1.5511 5.0956 7.7587 5.7403 3.0881 1.2288 1.2566 1.2323 1.3870 2.1601 1.0437 1.2936 1.0454 1.2278 1.2099 1.0435 1.0456 1.1154 5.1459 6.7601 1.0380 1.0400 1.0396 1.0395 1.0953 1.0976 1.0969 1.0969 1.0992 1.0957 1.0961 1.0952 1.0648 0.0001 0.0106 0.0112 0.0110 0.0154 0.0265 0.0210 0.1333 0.0522 0.2690 0.0555 0.2167 0.2114 0.2084 0.2651 0.3135 0.3091 0.5629 0.7272 1.0090 0.6969 0.5874 1.2531 1.2984 1.4729 1.2197 1.3198 0.8094 1.0218 0.8567 0.8708 1.2733 1.0196 1.0305 1.5779 1.8117 1.2793 4.4028 8.0238 6.1816 3.5243 1.4146 1.4558 1.4335 1.6418 2.6569 1.3056 1.6211 1.3276 1.5737 1.5649 1.3551 1.3810 1.4771 7.3985 10.3127 5.3983 5.4396 5.4576 5.4594 5.9826 6.0180 6.0335 6.0343 6.0693 6.2524 6.2672 6.2823 8.1138 1.3531 0.0206 0.4281 0.0469 2.2266 3.9428 0.1372 0.1844 3.0246 4.0237 103.4247 2.2596 3.2680 0.9067 11.6090 4.2859 4.5946 0.1257 7.8593 4.6160 0.1601 8.9383 0.0424 27.1489 2.5540 13.5673 10.4502 36.6003 43.0834 6.6592 7.3467 8.4448 0.7535 0.1444 74.9599 27.3366 145.1190 37.4009 8.5206 7.4229 30.5273 3.3407 15.0327 32.4568 17.9981 0.1498 23.1985 0.8870 22.4214 5.9709 32.4422 0.0012 4.0320 55.2080 5.8466 1.9316 46.5631 30.4540 29.1612 8.5715 36.3988 22.4749 22.7716 1.7451 13.9415 23.1326 19.3476 3.4999 25.2759 35 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.10 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 -0.04 0.02 -0.01 0.00 -0.02 0.01 0.00 0.37 0.14 -0.10 -0.37 -0.14 -0.09 0.00 0.00 0.63 0.00 -0.01 0.04 0.00 0.01 0.04 0.00 0.00 0.05 -0.16 0.14 0.05 0.16 -0.14 0.05 0.00 0.00 -0.32 0.00 0.00 -0.21 0.00 0.00 0.08 0.00 0.00 0.21 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.11 0.00 0.00 -0.10 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.21 0.00 0.00 -0.18 0.00 0.00 0.17 -0.13 0.07 -0.09 0.13 -0.07 -0.09 0.09 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