Gaussian 09 GINC-KIMIK2159 CBGUSER 000154485 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 543.6483999999999 0 1 AuxInfo=1/0/N:11,15,10,12,13,7,16,17,14,8,9,6,4,5,3,1,2/E:(4,5)(10,11)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s7;s7;s8;s9;s3s10;s11;s4s12s13;s5s14s15;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5101.inp" -scrdir="/scratch/" chk=000154485.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000154485 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 79 79 79 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 12.0000000 12.0000000 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 15 8 9 14 16 17 7 8 9 10 11 12 13 14 18 15 19 16 20 16 21 17 17 22 1.9027 1.9027 1.901 1.8902 1.9011 1.4468 1.3991 1.3991 1.395 1.3949 1.3949 1.395 1.3949 1.0886 1.3948 1.0875 1.3947 1.088 1.3949 1.0879 1.395 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 6 10 1 1 6 2 2 6 7 7 14 7 7 15 8 8 16 9 9 16 3 3 10 11 11 17 4 4 12 5 5 14 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 9 10 11 11 6 12 12 6 13 13 14 18 18 15 19 19 16 20 20 16 21 21 10 17 17 17 22 22 12 13 13 14 15 15 120.3043 120.2825 119.4132 120.04 119.9625 119.9976 122.3098 117.3942 120.2959 122.3066 117.4105 120.2827 119.9953 119.7489 120.2558 120.0115 120.9373 119.0512 120.0016 120.2249 119.7735 120.0037 120.2267 119.7695 117.0771 122.9267 119.9961 119.9898 118.809 121.2012 119.9972 119.9999 120.0029 122.9581 117.0322 120.0096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D51 D52 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 1 1 6 6 2 2 6 6 7 7 18 18 7 7 19 19 8 8 20 20 9 9 21 21 3 3 10 10 11 11 22 22 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 10 11 10 11 1 12 1 12 2 13 2 13 14 18 14 18 15 19 15 19 16 20 16 20 16 21 16 21 3 17 3 17 17 22 17 22 4 13 4 13 4 12 4 12 5 15 5 15 5 14 5 14 -89.9911 90.0039 89.937 -90.0679 0.0268 179.9341 -179.902 0.0053 -0.0791 -179.944 179.8497 -0.0152 179.995 -0.0297 0.0 179.9753 -179.9951 -0.0081 0.0 179.9869 179.9089 -0.0606 -0.0028 -179.9723 -179.8488 0.0951 0.0226 179.9665 179.9014 -0.0047 -0.0737 -179.9799 0.0048 179.983 -179.9824 -0.0041 -179.9518 0.0102 0.0178 179.9798 179.9419 -0.02 -0.0022 -179.9641 0.1906 -179.891 -179.9089 0.0095 179.9136 -0.0095 -0.0641 -179.9872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 5778 NPrTT= 27558 LenC2= 5544 LenP2D= 18852. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 185 RedAO= T EigKep= 5.42D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01470 0.01898 0.01942 0.02109 0.02125 0.02130 0.02144 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.13714 0.16000 0.16000 0.16001 0.16081 0.16530 0.18118 0.18202 0.18531 0.18667 0.21521 0.22486 0.23504 0.23599 0.24538 0.24752 0.25000 0.25000 0.25000 0.25000 0.25000 0.25011 0.25279 0.34989 0.35051 0.35066 0.35133 0.35274 0.39557 0.42301 0.42322 0.42421 0.43040 0.45916 0.46258 0.46453 0.46471 0.46479 0.46488 0.46836 0.48998 RFO step: Lambda=-2.42412730D-05 EMin= 1.47005096D-02 1 2 3 0.00188268 0.00000597 0.00000000 0.00000332 0.00000058 0.00000058 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 D51 D52 3.69143 3.69142 3.68756 3.68855 3.68661 2.83562 2.68871 2.68875 2.67408 2.67721 2.66747 2.66744 2.66883 2.06768 2.66379 2.06895 2.66317 2.06505 2.66319 2.06505 2.67377 2.67118 2.06675 2.12759 2.12756 2.02803 2.09648 2.10674 2.07996 2.09425 2.04657 2.14236 2.09426 2.04658 2.14234 2.10453 2.09494 2.08371 2.10022 2.09771 2.08526 2.06773 2.10514 2.11031 2.06775 2.10516 2.11027 2.05571 2.13335 2.09412 2.10049 2.09630 2.08640 2.08253 2.08250 2.11816 2.13541 2.06073 2.08705 -1.57303 1.56858 1.57219 -1.56939 0.00438 -3.13689 -3.14064 0.00127 -0.00428 3.13686 3.14074 -0.00131 3.14153 0.00001 -0.00008 3.14159 -3.14141 0.00012 0.00020 -3.14145 -3.14154 0.00044 -0.00026 -3.14147 3.14149 -0.00044 0.00033 -3.14159 3.14148 -0.00016 -0.00019 3.14136 -0.00007 3.14153 3.14158 -0.00001 3.14116 -0.00080 -0.00082 3.14041 -3.14120 0.00076 0.00073 -3.14050 0.00031 -3.14136 -3.14123 0.00029 3.14135 -0.00017 -0.00025 3.14142 0.00074 0.00074 -0.00014 0.00067 -0.00026 -0.00113 -0.00033 -0.00034 -0.00049 -0.00080 -0.00044 -0.00044 -0.00025 -0.00024 -0.00041 -0.00017 -0.00057 -0.00050 -0.00057 -0.00050 -0.00023 -0.00009 -0.00014 0.00050 0.00051 -0.00101 -0.00034 -0.00016 0.00050 -0.00062 -0.00028 0.00090 -0.00062 -0.00028 0.00090 -0.00033 0.00020 0.00012 -0.00013 -0.00015 0.00028 -0.00082 0.00033 0.00049 -0.00082 0.00033 0.00049 -0.00018 0.00013 0.00004 -0.00005 0.00033 -0.00029 -0.00042 -0.00042 0.00084 0.00015 -0.00011 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00337 0.00339 -0.00009 0.00221 -0.00117 0.00056 -0.00044 -0.00047 -0.00026 0.00028 -0.00154 -0.00154 -0.00179 0.00052 -0.00121 0.00037 -0.00060 -0.00029 -0.00061 -0.00029 -0.00064 -0.00060 0.00040 0.00222 0.00222 -0.00444 -0.00181 -0.00015 0.00196 -0.00403 -0.00062 0.00465 -0.00404 -0.00062 0.00465 -0.00223 0.00285 -0.00062 -0.00059 -0.00015 0.00074 -0.00508 0.00111 0.00397 -0.00507 0.00110 0.00397 0.00003 -0.00093 0.00090 -0.00111 0.00317 -0.00205 -0.00265 -0.00264 0.00528 -0.00139 0.00032 0.00107 -0.00036 -0.00036 0.00039 0.00040 0.00066 0.00079 -0.00005 0.00008 -0.00050 -0.00075 0.00021 -0.00004 -0.00001 0.00009 -0.00002 0.00008 0.00000 0.00004 0.00001 0.00005 0.00015 0.00021 0.00002 0.00008 -0.00034 -0.00031 -0.00010 -0.00007 0.00029 0.00004 0.00019 -0.00006 -0.00002 0.00005 -0.00006 0.00001 -0.00013 -0.00018 -0.00019 -0.00024 0.00017 0.00022 0.00013 0.00019 -0.00052 -0.00031 -0.00025 -0.00004 0.00023 0.00003 0.00017 -0.00003 0.00318 0.00317 -0.00012 0.00375 -0.00002 -0.00358 -0.00020 -0.00020 -0.00089 -0.00227 0.00038 0.00040 0.00122 -0.00131 0.00011 -0.00088 -0.00085 -0.00159 -0.00085 -0.00158 0.00030 0.00062 -0.00079 0.00084 0.00088 -0.00172 -0.00010 -0.00056 0.00066 -0.00011 -0.00102 0.00113 -0.00009 -0.00105 0.00114 0.00017 -0.00125 0.00108 -0.00034 -0.00132 0.00166 -0.00034 0.00074 -0.00040 -0.00035 0.00074 -0.00039 -0.00098 0.00134 -0.00036 0.00087 0.00000 -0.00087 -0.00008 -0.00006 0.00014 0.00186 -0.00086 -0.00099 0.00074 0.00066 -0.00073 -0.00081 -0.00095 -0.00164 0.00044 -0.00025 0.00077 0.00167 -0.00062 0.00028 0.00005 -0.00007 0.00013 0.00001 -0.00020 -0.00012 -0.00028 -0.00020 -0.00055 -0.00041 0.00012 0.00026 0.00069 0.00046 -0.00018 -0.00042 -0.00015 0.00016 -0.00003 0.00028 0.00013 0.00005 0.00006 -0.00002 -0.00012 -0.00002 -0.00025 -0.00015 0.00015 0.00005 0.00038 0.00028 0.00020 0.00002 -0.00013 -0.00031 -0.00001 0.00016 0.00007 0.00024 0.00655 0.00656 -0.00021 0.00596 -0.00119 -0.00303 -0.00064 -0.00067 -0.00116 -0.00200 -0.00116 -0.00114 -0.00058 -0.00080 -0.00110 -0.00051 -0.00144 -0.00188 -0.00147 -0.00188 -0.00034 0.00001 -0.00039 0.00306 0.00310 -0.00616 -0.00191 -0.00071 0.00262 -0.00413 -0.00165 0.00578 -0.00413 -0.00166 0.00579 -0.00206 0.00160 0.00046 -0.00093 -0.00147 0.00240 -0.00542 0.00185 0.00357 -0.00542 0.00184 0.00359 -0.00095 0.00041 0.00054 -0.00025 0.00317 -0.00292 -0.00273 -0.00270 0.00543 0.00047 -0.00055 0.00008 0.00037 0.00030 -0.00034 -0.00040 -0.00029 -0.00085 0.00039 -0.00016 0.00027 0.00092 -0.00042 0.00024 0.00004 0.00002 0.00011 0.00009 -0.00020 -0.00008 -0.00027 -0.00015 -0.00040 -0.00020 0.00015 0.00034 0.00035 0.00015 -0.00028 -0.00048 0.00014 0.00020 0.00016 0.00022 0.00011 0.00011 0.00000 -0.00001 -0.00025 -0.00020 -0.00044 -0.00040 0.00031 0.00027 0.00051 0.00047 -0.00032 -0.00029 -0.00038 -0.00035 0.00023 0.00020 0.00024 0.00021 3.69798 3.69798 3.68735 3.69451 3.68542 2.83259 2.68807 2.68808 2.67292 2.67522 2.66630 2.66630 2.66825 2.06688 2.66270 2.06843 2.66172 2.06317 2.66173 2.06317 2.67344 2.67119 2.06636 2.13064 2.13066 2.02187 2.09457 2.10604 2.08258 2.09012 2.04492 2.14814 2.09014 2.04492 2.14813 2.10247 2.09654 2.08417 2.09929 2.09624 2.08766 2.06231 2.10699 2.11388 2.06233 2.10700 2.11386 2.05476 2.13376 2.09467 2.10024 2.09946 2.08348 2.07980 2.07980 2.12358 2.13588 2.06018 2.08712 -1.57266 1.56889 1.57185 -1.56979 0.00409 -3.13774 -3.14025 0.00111 -0.00402 3.13778 3.14032 -0.00107 3.14157 0.00003 0.00003 -3.14151 3.14157 0.00004 -0.00007 3.14158 3.14124 0.00023 -0.00012 -3.14113 -3.14135 -0.00029 0.00005 3.14111 -3.14157 0.00004 -0.00002 3.14158 0.00004 -3.14155 3.14158 -0.00002 3.14092 -0.00100 -0.00126 3.14001 -3.14089 0.00103 0.00124 -3.14003 -0.00001 3.14154 3.14157 -0.00007 3.14158 0.00003 -0.00001 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001133 0.000356 0.006778 0.001884 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.921346e-05 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 1 2 3 4 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 15 8 9 14 16 17 7 8 9 10 11 12 13 14 18 15 19 16 20 16 21 17 17 22 1.9534 1.9534 1.9514 1.9519 1.9509 1.5005 1.4228 1.4228 1.4151 1.4167 1.4116 1.4115 1.4123 1.0942 1.4096 1.0948 1.4093 1.0928 1.4093 1.0928 1.4149 1.4135 1.0937 -DE/DX = 0.0007|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = -0.0011|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0008|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 7 7 8 6 6 10 1 1 6 2 2 6 7 7 14 7 7 15 8 8 16 9 9 16 3 3 10 11 11 17 4 4 12 5 5 14 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 9 10 11 11 6 12 12 6 13 13 14 18 18 15 19 19 16 20 20 16 21 21 10 17 17 17 22 22 12 13 13 14 15 15 121.9018 121.9002 116.1976 120.1196 120.7075 119.1729 119.9919 117.2598 122.7483 119.9925 117.2605 122.747 120.5809 120.0313 119.3878 120.3339 120.1897 119.4764 118.4722 120.6158 120.912 118.4734 120.6169 120.9097 117.7836 122.232 119.9844 120.349 120.1089 119.542 119.3202 119.3184 121.3613 122.3501 118.071 119.5789 -DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0009|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0009|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0008|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 D50 D51 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 1 1 6 6 2 2 6 6 7 7 18 18 7 7 19 19 8 8 20 20 9 9 21 21 3 3 10 10 11 11 22 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 10 11 10 11 1 12 1 12 2 13 2 13 14 18 14 18 15 19 15 19 16 20 16 20 16 21 16 21 3 17 3 17 17 22 17 22 4 13 4 13 4 12 4 12 5 15 5 15 5 14 5 -90.1278 89.8733 90.0798 -89.9192 0.2508 -179.7308 -179.9456 0.0728 -0.2453 179.7288 179.951 -0.0748 179.9964 0.0006 -0.0047 -180.0004 180.0102 0.007 0.0113 180.008 180.0028 0.0249 -0.0151 -179.993 -180.0061 -0.0251 0.0191 180.0002 -180.0064 -0.0092 -0.0106 179.9866 -0.0041 -180.0038 179.9992 -0.0005 179.9754 -0.0457 -0.0468 179.9321 -179.9774 0.0437 0.0417 -179.9372 0.0177 180.0135 180.0206 0.0164 179.9861 -0.0098 -0.0142 -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|-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 0 543.6483999999999 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-0.09688 -0.00003 0.04951 0.00001 0.00007 0.03875 0.00000 0.03285 0.00331 0.00002 -0.02585 0.00007 -0.02513 0.00005 0.00003 -0.00144 0.03447 -0.00570 -0.00626 -0.15517 -0.00701 0.00049 -0.00962 0.09285 0.09925 -0.00013 0.09971 0.13631 -0.12907 0.00093 0.07311 -0.00033 0.08717 0.04649 0.00034 0.00133 -0.15754 0.14447 0.08030 0.00051 -0.00066 -0.53411 -0.03109 -0.21311 -0.23370 0.33538 0.00050 -0.57826 -0.00113 1.19803 0.37127 -0.14126 -0.00083 -0.04699 -0.65287 0.72334 -0.00123 -0.05586 0.00023 0.39525 -0.01995 -1.13576 -1.64916 -0.10054 0.00042 0.61857 -0.00879 0.89030 0.69003 0.01978 0.08480 0.00839 -0.38083 -1.57919 -0.01839 -0.73336 -0.00415 -0.34521 -0.00996 -0.17934 0.86573 0.09324 -0.00340 0.48792 0.00321 -1.24420 0.00816 0.80973 -0.02414 -0.00035 0.00007 0.00172 0.75334 0.35677 -0.00507 1.09214 -1.41634 1.26837 0.01107 0.45901 2.19495 0.30990 0.00510 0.00900 -2.38098 0.79695 0.38185 0.00252 -0.68257 -0.37258 -0.00122 -0.18631 -0.30487 1.17469 0.00225 0.85067 0.55381 0.29593 0.94508 0.00485 1.03477 -3.07269 1.22758 -0.00163 2.06186 -0.36900 -2.93362 0.15602 -0.47802 0.00154 -0.14746 -0.68048 -0.04001 -0.04958 -0.02481 -0.10047 0.00059 0.15328 -0.05490 -0.00002 0.02018 0.01333 -0.00479 0.10910 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21430 0.79915 1.30026 1.00996 1.35838 0.44089 0.21840 0.52892 0.01859 0.01636 0.01808 1.21430 0.79914 1.30005 1.01023 1.35831 0.44071 0.21859 0.52884 0.01859 0.01637 0.01807 1.21395 0.79570 1.27225 1.35781 1.03772 0.42276 0.53909 0.24909 0.01803 0.01775 0.00835 1.21369 0.79513 0.92900 1.38360 1.35865 0.14501 0.52045 0.53681 0.00921 0.02424 0.01655 1.21378 0.79332 0.93463 1.35696 1.37481 0.15527 0.54074 0.51356 0.00791 0.01796 0.01828 1.17423 0.81374 0.75197 0.37053 0.93593 0.90279 0.81332 -0.05442 -0.40675 0.17623 1.17426 0.81379 0.75252 0.41408 0.91504 0.79674 0.93308 -0.14257 0.25993 -0.15892 1.17443 0.81380 0.73778 0.74503 0.91459 0.82598 0.82795 0.11375 -0.04385 0.28929 1.17443 0.81380 0.73778 0.74497 0.91453 0.82605 0.82787 0.11374 -0.04378 0.28932 1.17434 0.81387 0.75403 0.52703 0.90507 0.77699 0.95311 -0.01745 0.19623 0.20632 1.17436 0.81396 0.75454 0.52941 0.92655 0.76598 0.93885 0.06761 0.21702 0.14753 1.17433 0.81397 0.75470 0.49431 0.91087 0.94449 0.78577 -0.05104 0.11201 0.19331 1.17433 0.81397 0.75469 0.49446 0.91082 0.94444 0.78571 -0.05102 0.11222 0.19327 1.17441 0.81392 0.73984 0.69270 0.90748 0.83691 0.83184 0.00540 0.25813 -0.10840 1.17436 0.81402 0.75662 0.50164 0.92595 0.76913 0.93659 -0.03283 0.21183 0.10896 1.17443 0.81400 0.74521 0.67324 0.79705 0.95314 0.82349 -0.07134 0.07570 0.27187 1.17442 0.81394 0.74007 0.70159 0.79774 0.83774 0.93980 -0.04494 0.26054 -0.01776 0.51325 0.21480 0.51664 0.22857 0.51169 0.21289 0.51170 0.21291 0.51476 0.22181 1.8156 -0.0025 1.1223 2.1345 -148.4288 -143.1072 -139.7506 0.0079 -3.4508 -0.0169 -4.6666 0.6550 4.0116 0.0079 -3.4508 -0.0169 81.4428 -0.1198 55.6574 30.2665 -0.0835 23.3034 0.0834 -0.0505 15.4807 0.0940 -8868.0930 -1801.7506 -966.0564 0.5729 -154.5277 0.2683 0.2247 -101.3283 -0.4931 -1808.4430 -1662.7897 -511.8687 -0.1893 -39.7435 -0.0221 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 543.6483999999999 AuxInfo=1/0/N:11,15,10,12,13,7,16,17,14,8,9,6,4,5,3,1,2/E:(4,5)(10,11)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s7;s7;s8;s9;s3s10;s11;s4s12s13;s5s14s15;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.861941 0.000000 6.027054 6.025780 0.000000 5.773063 5.773030 9.791056 0.000000 6.786507 6.787410 3.499557 11.094913 0.000000 2.935794 2.935814 5.406699 4.805291 6.289814 0.000000 3.219513 3.219509 4.233617 6.305826 4.789331 1.500544 0.000000 1.953421 4.239961 6.169933 4.229555 7.144346 1.422806 2.555883 0.000000 4.239967 1.953413 6.169387 4.229542 7.144698 1.422827 2.555881 2.415831 0.000000 3.775906 3.775151 2.893374 7.125240 4.273097 2.526868 1.415062 3.426426 3.426059 0.000000 3.781820 3.782512 4.774606 7.130695 4.230297 2.535721 1.416719 3.433980 3.434317 2.442111 0.000000 2.886912 4.768675 7.417664 2.913771 8.541707 2.487921 3.864406 1.411562 2.815946 4.707408 4.713998 0.000000 4.768658 2.886903 7.417203 2.913756 8.541988 2.487910 3.864385 2.815921 1.411547 4.707128 4.714218 2.457538 0.000000 4.695500 4.694969 1.951371 8.521035 2.960043 3.827702 2.455687 4.704279 4.704043 1.412282 2.824221 6.044511 6.044314 0.000000 4.696885 4.697695 4.270621 8.522237 2.898143 3.829408 2.451791 4.705951 4.706300 2.818462 1.409620 6.046041 6.046291 2.444277 0.000000 4.209715 4.209726 7.951480 1.951898 9.143074 2.853394 4.353930 2.423906 2.423920 5.212435 5.218870 1.409287 1.409301 6.595093 6.596625 0.000000 5.098025 5.098393 2.958874 9.145146 1.950872 4.339855 2.839326 5.232993 5.233140 2.448219 2.449206 6.618171 6.618270 1.414899 1.413528 7.193249 0.000000 3.943572 3.942319 2.961483 6.832645 5.129911 2.738192 2.179309 3.469749 3.469121 1.094169 3.436686 4.575136 4.574654 2.169870 3.912604 5.019489 3.435649 0.000000 3.955307 3.956332 5.869426 6.844873 5.065592 2.755073 2.183056 3.485275 3.485797 3.438109 1.094840 4.589423 4.589788 3.919019 2.168990 5.033601 3.436701 4.347779 0.000000 2.971419 5.861418 8.112261 3.024652 9.255080 3.473115 4.736531 2.181242 3.908712 5.516861 5.523003 1.092777 3.449052 6.807684 6.809232 2.182326 7.374396 5.349803 5.363164 0.000000 5.861401 2.971436 8.111575 3.024578 9.255576 3.473119 4.736526 3.908686 2.181240 5.516485 5.523346 3.449034 1.092777 6.807421 6.809641 2.182314 7.374588 5.349131 5.363708 4.354657 0.000000 5.420518 5.421661 5.131072 9.242848 2.972232 4.708617 3.442818 5.521034 5.521521 3.912136 2.174833 6.815125 6.815496 3.433656 1.093677 7.359852 2.172253 5.006270 2.497000 7.540258 7.540860 0.000000 0.2494788 0.0672584 0.0604398 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= 184 184 184 184 184 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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= 5778 NPrTT= 27558 LenC2= 5526 LenP2D= 18665. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 185 RedAO= T EigKep= 6.40D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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= 184 184 184 184 184 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -526.275321307246 -526.315262886050 -0.039941578803 -526.487983741548 -0.172720855498 -526.483045475290 0.004938266258 -526.497745803125 -0.014700327834 -526.502963834727 -0.005218031603 -526.503043974086 -0.000080139359 -526.503044781253 -0.000000807167 -526.503046427505 -0.000001646252 -526.503046458380 -0.000000030875 -526.503046469169 -0.000000010788 -526.503046469788 -0.000000000619 -526.503046469888 -0.000000000100 -526.503046469885 0.000000000003 -526.503046470 14 4.805316917100e+02 -3.064672632366e+03 1.123537392546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=151356549. IVT= 124599 IEndB= 124599 NGot= 2818572288 MDV= 2670433075 LenX= 2670433075 LenY= 2670398409 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.14326833e-01 -9.65294645e-04 4.41528643e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.010008563 -0.014708460 0.000733228 -0.009975827 0.014694172 0.000803679 -0.011727353 0.000016475 -0.015937710 0.023255269 0.000014154 -0.001799796 -0.020212868 0.000015226 0.000810104 -0.003351970 0.000030160 -0.000726133 -0.013089473 -0.000064677 0.001375990 0.014572166 0.006484427 -0.001133551 0.014688463 -0.006520250 -0.001206708 0.003579308 0.000036776 -0.006678472 -0.001801642 -0.000019539 0.010964937 0.011519879 -0.015139187 -0.000848248 0.011531403 0.015004386 -0.000807440 0.002136877 0.000103994 -0.003797256 0.004183376 -0.000047325 0.010871492 -0.014336688 0.000172413 0.001154766 -0.003932059 -0.000086264 0.004289707 0.000672503 0.000001697 -0.003440490 0.003991748 0.000003160 0.003121054 0.001511358 -0.003436828 -0.000157585 0.001521957 0.003452829 -0.000137757 -0.004727864 -0.000007337 0.002546190 0.023255269 0.007854011 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -526.515310107653 -526.515424104272 -0.000113996619 -526.515399726883 0.000024377389 -526.515439820717 -0.000040093834 -526.515440886057 -0.000001065340 -526.515441024249 -0.000000138192 -526.515441041646 -0.000000017397 -526.515441042441 -0.000000000795 -526.515441042639 -0.000000000198 -526.515441042642 -0.000000000003 -526.515441042654 -0.000000000012 -526.515441043 11 4.796150294528e+02 -3.028089443385e+03 1.105769081565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=151356549. IVT= 124599 IEndB= 124599 NGot= 2818572288 MDV= 2670433075 LenX= 2670433075 LenY= 2670398409 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21576 0.79187 1.28869 1.01062 1.35728 0.44480 0.23327 0.53902 0.01848 0.01589 0.01863 1.21576 0.79187 1.28866 1.01078 1.35715 0.44478 0.23338 0.53892 0.01847 0.01590 0.01862 1.21549 0.78983 1.26118 1.35864 1.03448 0.42684 0.54631 0.26164 0.01798 0.01824 0.00782 1.21554 0.78828 0.91720 1.38095 1.35806 0.15799 0.53154 0.54598 0.00888 0.02381 0.01734 1.21536 0.78792 0.92006 1.35758 1.37540 0.16277 0.54677 0.52230 0.00752 0.01841 0.01832 1.17433 0.81383 0.74920 0.42874 0.91322 0.88517 0.80655 -0.05292 -0.36326 0.19076 1.17434 0.81389 0.74969 0.45292 0.88678 0.79287 0.92085 -0.14128 0.25978 -0.15885 1.17453 0.81381 0.74149 0.74897 0.90040 0.80293 0.81692 0.08917 -0.00962 0.28474 1.17453 0.81381 0.74149 0.74895 0.90039 0.80299 0.81687 0.08915 -0.00961 0.28473 1.17438 0.81392 0.75438 0.54794 0.89457 0.77029 0.94837 -0.01691 0.20349 0.19274 1.17440 0.81400 0.75461 0.54821 0.91718 0.75999 0.93186 0.06332 0.22133 0.13973 1.17436 0.81402 0.75519 0.51064 0.89894 0.94056 0.78484 -0.03619 0.10620 0.20014 1.17436 0.81402 0.75519 0.51063 0.89894 0.94058 0.78482 -0.03623 0.10632 0.20005 1.17450 0.81395 0.74114 0.69813 0.89189 0.82892 0.81260 0.00139 0.25762 -0.07714 1.17439 0.81406 0.75682 0.51617 0.91606 0.76680 0.92958 -0.03954 0.21889 0.11238 1.17453 0.81400 0.74779 0.68186 0.77034 0.94247 0.81355 -0.02706 0.03612 0.26681 1.17450 0.81397 0.74148 0.70992 0.77692 0.82681 0.92706 -0.01211 0.25898 -0.02392 0.51009 0.22183 0.51267 0.23665 0.50758 0.21352 0.50758 0.21352 0.51111 0.22931 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 Br Br Br Br Br C C C C C C C C C C C C H H H H H 0.065694 0.065702 0.061542 0.054434 0.067574 0.454389 0.249010 -0.363346 -0.363314 -0.283169 -0.324633 -0.148702 -0.148682 -0.143008 -0.165615 -0.220401 -0.193609 0.268080 0.250684 0.278894 0.278894 0.259581 0.00000 7.33214908e-01 -1.12202323e-03 4.69528434e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8636 -0.0029 1.1934 2.2130 -148.8083 -144.1471 -140.3347 0.0094 -3.6998 -0.0115 -4.3783 0.2830 4.0953 0.0094 -3.6998 -0.0115 80.9214 -0.1100 58.0612 31.9949 -0.0644 24.3664 -1.3943 -0.0608 16.0731 0.0827 -9343.0040 -1849.3295 -989.5625 0.2126 -160.8941 0.0512 -0.3521 -106.3352 -1.0951 -1895.1994 -1748.9387 -525.4010 -0.2869 -42.4723 -0.0360 0 -526.515441 4.23E-9 7.897E-4 -3.2551572,0.2103843,3.0447729,0.0069865,-2.7506792,-0.0085336 C01 [X(C12H5Br5)] 0.7332149 -0.001122 0.4695284 @ -0.000428128 -0.000604671 0.000027296 -0.000428351 0.000606464 0.000029790 0.000136864 -0.000004283 0.000080024 0.000665848 -0.000000926 -0.000058168 0.000263023 0.000005070 0.000054639 -0.002697381 0.000014896 0.000177219 -0.000134332 0.000000282 0.000452486 0.001668046 0.002344181 -0.000115338 0.001657801 -0.002357459 -0.000119838 0.000571726 0.000000960 -0.000324283 0.000083016 -0.000003202 -0.000304598 0.000975485 -0.001241897 -0.000093173 0.000986672 0.001238129 -0.000088071 0.000054276 -0.000007672 0.000388367 0.000622090 0.000000866 0.000109673 -0.002898654 0.000005769 0.000213298 -0.000195849 0.000004265 -0.000143690 -0.000143001 0.000001992 0.000207076 0.000082305 -0.000001427 -0.000258651 -0.000318235 0.000399092 0.000009551 -0.000320031 -0.000397870 0.000004763 -0.000203191 -0.000002559 -0.000248374 543.6483999999999 AuxInfo=1/0/N:11,15,10,12,13,7,16,17,14,8,9,6,4,5,3,1,2/E:(4,5)(10,11)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s7;s7;s8;s9;s3s10;s11;s4s12s13;s5s14s15;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000154485 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H5Br5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 543.6483999999999 0 1 AuxInfo=1/0/N:11,15,10,12,13,7,16,17,14,8,9,6,4,5,3,1,2/E:(4,5)(10,11)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s7;s7;s8;s9;s3s10;s11;s4s12s13;s5s14s15;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7301.inp" -scrdir="/scratch/" chk=000154485-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000154485 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 79 79 79 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 12.0000000 12.0000000 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.002912 0.000796 0.006619 0.002317 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.136217e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 916.1898904995 185 403 185 56 56 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 22 22 22 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 0 543.6483999999999 AuxInfo=1/0/N:11,15,10,12,13,7,16,17,14,8,9,6,4,5,3,1,2/E:(4,5)(10,11)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s7;s7;s8;s9;s3s10;s11;s4s12s13;s5s14s15;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.861940 0.000000 6.027055 6.025781 0.000000 5.773063 5.773030 9.791057 0.000000 6.786508 6.787409 3.499558 11.094913 0.000000 2.935793 2.935813 5.406700 4.805292 6.289814 0.000000 3.219513 3.219508 4.233617 6.305826 4.789331 1.500543 0.000000 1.953420 4.239961 6.169933 4.229556 7.144346 1.422806 2.555883 0.000000 4.239967 1.953413 6.169388 4.229542 7.144699 1.422828 2.555882 2.415832 0.000000 3.775906 3.775151 2.893374 7.125240 4.273097 2.526868 1.415063 3.426426 3.426060 0.000000 3.781820 3.782511 4.774607 7.130695 4.230296 2.535721 1.416719 3.433980 3.434318 2.442111 0.000000 2.886911 4.768674 7.417664 2.913771 8.541707 2.487920 3.864405 1.411562 2.815946 4.707408 4.713998 0.000000 4.768657 2.886903 7.417203 2.913756 8.541988 2.487910 3.864384 2.815922 1.411546 4.707128 4.714218 2.457538 0.000000 4.695500 4.694969 1.951372 8.521034 2.960044 3.827702 2.455687 4.704279 4.704043 1.412281 2.824220 6.044510 6.044313 0.000000 4.696886 4.697694 4.270622 8.522238 2.898143 3.829408 2.451791 4.705952 4.706301 2.818462 1.409620 6.046042 6.046291 2.444277 0.000000 4.209715 4.209726 7.951480 1.951898 9.143074 2.853394 4.353930 2.423907 2.423920 5.212436 5.218871 1.409287 1.409301 6.595093 6.596626 0.000000 5.098025 5.098393 2.958875 9.145146 1.950873 4.339854 2.839326 5.232993 5.233140 2.448218 2.449205 6.618170 6.618270 1.414900 1.413527 7.193249 0.000000 3.943571 3.942319 2.961484 6.832645 5.129911 2.738191 2.179309 3.469749 3.469121 1.094169 3.436685 4.575135 4.574653 2.169870 3.912604 5.019489 3.435648 0.000000 3.955307 3.956332 5.869427 6.844874 5.065592 2.755073 2.183056 3.485276 3.485797 3.438109 1.094840 4.589423 4.589788 3.919019 2.168990 5.033601 3.436700 4.347779 0.000000 2.971418 5.861418 8.112262 3.024652 9.255081 3.473115 4.736531 2.181243 3.908712 5.516862 5.523004 1.092778 3.449052 6.807684 6.809233 2.182326 7.374396 5.349803 5.363165 0.000000 5.861400 2.971436 8.111575 3.024578 9.255576 3.473119 4.736526 3.908686 2.181239 5.516485 5.523346 3.449033 1.092777 6.807420 6.809641 2.182313 7.374587 5.349130 5.363708 4.354656 0.000000 5.420518 5.421660 5.131072 9.242848 2.972232 4.708617 3.442818 5.521034 5.521521 3.912136 2.174833 6.815124 6.815495 3.433656 1.093677 7.359852 2.172252 5.006270 2.497000 7.540258 7.540859 0.000000 C12H5Br5 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 0 543.6483999999999 AuxInfo=1/0/N:11,15,10,12,13,7,16,17,14,8,9,6,4,5,3,1,2/E:(4,5)(10,11)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s7;s7;s8;s9;s3s10;s11;s4s12s13;s5s14s15;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.2494788 0.0672584 0.0604398 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= 5778 NPrTT= 27558 LenC2= 5526 LenP2D= 18665. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 185 RedAO= T EigKep= 6.40D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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= 184 184 184 184 184 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -526.320989157716 -526.353408913018 -0.032419755302 -526.504062684543 -0.150653771525 -526.501085617545 0.002977066998 -526.508359406240 -0.007273788695 -526.515387099484 -0.007027693244 -526.515479281361 -0.000092181877 -526.515481533727 -0.000002252366 -526.515483258124 -0.000001724397 -526.515483302031 -0.000000043907 -526.515483317431 -0.000000015400 -526.515483318185 -0.000000000755 -526.515483318283 -0.000000000098 -526.515483318304 -0.000000000020 -526.515483318 14 4.796150671785e+02 -3.028089610101e+03 1.105769169105e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=151356841. IVT= 124891 IEndB= 124891 NGot= 2818572288 MDV= 2670432783 LenX= 2670432783 LenY= 2670398117 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571879 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=151238881. 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.05D-14 1.45D-09 XBig12= 5.77D+02 8.93D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.45D-09 XBig12= 8.75D+01 1.55D+00. 66 vectors produced by pass 2 Test12= 1.05D-14 1.45D-09 XBig12= 1.32D+00 1.76D-01. 66 vectors produced by pass 3 Test12= 1.05D-14 1.45D-09 XBig12= 3.35D-03 9.10D-03. 64 vectors produced by pass 4 Test12= 1.05D-14 1.45D-09 XBig12= 9.25D-07 1.08D-04. 20 vectors produced by pass 5 Test12= 1.05D-14 1.45D-09 XBig12= 2.62D-10 2.14D-06. 3 vectors produced by pass 6 Test12= 1.05D-14 1.45D-09 XBig12= 3.23D-14 3.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 351 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.763 -0.008 180.036 5.070 -0.015 141.412 529.245 -0.015 326.343 6.706 -0.047 262.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1271.500S Fri Sep 1 03:40:27 2017 -9.99836 -9.99835 -9.99674 -9.98696 -9.98663 -9.96931 -9.95414 -9.95413 -9.95402 -9.94267 -9.94158 -9.93792 -0.85149 -0.83021 -0.79624 -0.79221 -0.76997 -0.76737 -0.74993 -0.72119 -0.69890 -0.69568 -0.67304 -0.59044 -0.57871 -0.57852 -0.55149 -0.50165 -0.47322 -0.46495 -0.45469 -0.42989 -0.42333 -0.41326 -0.40603 -0.39995 -0.38819 -0.37470 -0.36652 -0.35501 -0.34355 -0.34013 -0.32094 -0.31757 -0.29923 -0.29226 -0.27882 -0.27796 -0.27723 -0.26992 -0.26849 -0.25352 -0.24492 -0.24348 -0.24109 -0.23057 -0.09570 -0.08482 -0.08438 -0.07786 -0.07272 -0.06787 -0.05124 -0.04815 -0.03326 0.01519 0.02236 0.02845 0.03290 0.03617 0.03727 0.04186 0.04559 0.05187 0.05465 0.05576 0.05796 0.05890 0.06452 0.07587 0.08047 0.08311 0.10622 0.12766 0.13673 0.15134 0.15390 0.15760 0.16888 0.18165 0.19036 0.20204 0.21116 0.23887 0.24912 0.26052 0.26771 0.28483 0.29983 0.30553 0.30679 0.31713 0.32045 0.33281 0.33519 0.34344 0.34645 0.35231 0.35283 0.35835 0.36095 0.36602 0.37240 0.37312 0.38004 0.38083 0.38516 0.39298 0.39398 0.39900 0.40054 0.41168 0.41450 0.42576 0.42576 0.43960 0.44348 0.44925 0.45988 0.46506 0.46673 0.47282 0.48319 0.50103 0.50442 0.51757 0.52347 0.52792 0.55931 0.56512 0.57108 0.58699 0.62992 0.64342 0.65214 0.71045 0.73657 0.74471 0.76059 0.78057 0.80973 0.82340 0.86894 0.91389 0.93580 0.94512 0.94538 0.97650 0.98810 1.04364 1.06222 1.09046 1.15820 1.18092 1.22063 1.28280 1.33307 1.42968 6.75148 7.15351 8.12915 8.20087 8.69943 22.22554 22.37122 22.48551 22.53055 22.53248 22.57719 22.62658 22.63376 22.64235 22.65716 22.75137 22.76561 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 Br Br Br Br Br C C C C C C C C C C C C H H H H H 0.065718 0.065727 0.061589 0.054427 0.067560 0.454469 0.249033 -0.363416 -0.363393 -0.283217 -0.324581 -0.148692 -0.148673 -0.143147 -0.165648 -0.220364 -0.193507 0.268079 0.250670 0.278890 0.278889 0.259588 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br Br Br Br C C C C C C C C C C C C 0.065718 0.065727 0.061589 0.054427 0.067560 0.454469 0.249033 -0.363416 -0.363393 -0.015138 -0.073912 0.130197 0.130217 -0.143147 0.093940 -0.220364 -0.193507 0.00000 7.51249617e-01 3.31004025e-04 -4.40176333e-01 3.25763067e+02 -8.46864569e-03 1.80035950e+02 5.07025841e+00 -1.48512316e-02 1.41411596e+02 -4.4527 -0.0004 -0.0003 0.0002 3.5780 5.0693 7.7288 21.3466 24.8180 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 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 6.9634 21.3456 24.8009 72.4001 97.2840 100.4543 111.4374 122.6995 127.7847 156.1835 166.4723 177.0277 221.1764 243.8898 291.5476 330.1105 351.0766 351.0953 424.3891 427.7884 458.6878 485.1863 504.8110 565.4267 603.2296 644.9770 699.3209 708.2808 709.3774 737.2452 784.6723 823.6672 872.4889 883.8946 892.4704 957.3172 976.5819 1003.5697 1073.5344 1099.4339 1101.7097 1143.7906 1180.1165 1244.6978 1270.4238 1322.0176 1337.1034 1350.6925 1365.1408 1409.1747 1457.6300 1525.1484 1545.7810 1560.6395 1588.8513 3149.5933 3160.3504 3172.9600 3177.0367 3179.2001 22.2475 50.1680 40.9515 21.3935 6.1233 31.7677 34.2443 29.3262 12.2238 40.1518 6.5963 4.7627 74.8520 10.5181 7.5492 9.9061 7.7790 10.0248 6.9812 3.6432 4.8893 8.1804 5.1170 3.8644 5.7014 7.0039 9.5666 3.6572 9.7987 6.8774 7.9350 1.3640 1.4340 1.3619 1.4399 1.3536 8.3786 5.2661 6.2122 2.5290 1.8574 1.4275 1.7684 1.4258 2.2185 4.4589 4.5911 3.5867 3.7337 2.6027 3.3746 9.6678 7.8977 8.2345 6.7026 1.0892 1.0928 1.0970 1.0930 1.0939 0.0006 0.0135 0.0148 0.0661 0.0341 0.1889 0.2506 0.2601 0.1176 0.5771 0.1077 0.0879 2.1574 0.3686 0.3781 0.6360 0.5649 0.7281 0.7408 0.3928 0.6061 1.1346 0.7683 0.7279 1.2224 1.7166 2.7565 1.0809 2.9052 2.2024 2.8785 0.5452 0.6432 0.6269 0.6757 0.7309 4.7080 3.1249 4.2182 1.8011 1.3283 1.1003 1.4510 1.3014 2.1097 4.5915 4.8361 3.8553 4.0996 3.0452 4.2244 13.2495 11.1184 11.8166 9.9692 6.3659 6.4307 6.5068 6.5002 6.5141 0.0536 0.0109 0.0011 0.0117 0.4003 0.0229 0.0002 0.0842 0.0403 0.0312 0.1506 0.0484 0.0122 0.3783 3.1089 4.4891 2.6927 14.3531 1.4208 5.9584 2.2301 0.3521 0.0025 10.7653 8.1934 21.9963 48.9029 0.6374 73.5503 3.8370 34.1720 22.3556 28.4514 0.0069 6.1616 0.4616 72.4776 9.5019 8.1716 2.7222 59.8345 0.2471 28.1016 5.7516 7.3730 35.1051 7.5620 34.6714 18.3135 165.2735 3.7393 103.4476 24.5031 109.7399 6.7967 2.7240 1.0219 2.8650 0.8748 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