Gaussian 09 GINC-KIMIK2032 CBGUSER 000219260 EM64L-G09RevD.01 28-Nov-2017 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 375.8183999999999 0 1 AuxInfo=1/0/N:14,11,12,9,10,13,7,8,5,6,3,1,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,14.1/rA:23BrBrBrO1CCC3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s1;s2s5;s5;s4s6;s7;s7;s9;s10;s3s8;s11s12;s5;s6;s9;s10;s11;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4785.inp" -scrdir="/scratch/" chk=000219260.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219260 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 79 79 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 5 6 13 8 6 7 15 8 16 9 10 13 11 17 12 18 14 19 14 20 21 22 23 1.9921 1.9682 1.9425 1.2027 1.5221 1.4987 1.1222 1.5325 1.1184 1.4032 1.404 1.5109 1.398 1.0896 1.3962 1.0899 1.3978 1.0893 1.3994 1.0892 1.1104 1.1074 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 6 6 7 2 2 2 5 5 8 5 5 9 4 4 6 7 7 11 7 7 12 9 9 14 10 10 14 3 3 3 8 8 21 11 11 12 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 6 7 15 7 15 15 5 8 16 8 16 16 9 10 10 6 13 13 11 17 17 12 18 18 14 19 19 14 20 20 8 21 22 21 22 22 12 23 23 106.4974 109.679 104.2561 113.6005 110.3259 111.9193 110.2331 105.3734 105.7331 111.7325 111.1591 112.2693 119.0962 121.1086 119.7951 122.331 122.5211 115.1234 119.947 120.3453 119.7071 119.9583 120.2231 119.8137 120.1888 119.7703 120.0408 120.2007 119.8536 119.9454 109.7349 108.0735 108.6325 110.683 112.2466 107.3431 119.9082 120.0793 120.0123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 7 7 7 15 15 15 1 1 6 6 15 15 2 2 5 5 16 16 5 5 10 10 5 5 9 9 4 4 4 6 6 6 7 7 17 17 7 7 18 18 9 9 19 19 10 10 20 20 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 2 8 16 2 8 16 2 8 16 9 10 9 10 9 10 4 13 4 13 4 13 11 17 11 17 12 18 12 18 3 21 22 3 21 22 14 19 14 19 14 20 14 20 12 23 12 23 11 23 11 23 -179.8595 63.3274 -62.9526 -59.0184 -175.8315 57.8885 67.5842 -49.2289 -175.5088 -122.2314 57.9002 118.7322 -61.1361 -7.0287 173.1029 -90.1954 88.0444 29.5214 -152.2388 155.1922 -26.5679 -179.3902 0.3278 0.4799 -179.8021 179.3535 -1.4584 -0.514 178.6741 -112.6459 6.5461 126.4587 69.118 -171.69 -51.7774 -0.1537 179.8913 -179.8735 0.1714 0.2218 -179.9946 -178.9696 0.814 -0.1399 -179.9929 179.815 -0.0379 0.1057 179.9588 -179.6777 0.1754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4950 NPrTT= 23929 LenC2= 4695 LenP2D= 16116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 161 RedAO= T EigKep= 9.68D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00441 0.00625 0.01150 0.01544 0.01997 0.02078 0.02088 0.02104 0.02111 0.02116 0.02117 0.02124 0.02933 0.03324 0.04116 0.06113 0.06179 0.06427 0.07381 0.11075 0.11733 0.12421 0.13657 0.15542 0.15931 0.15986 0.16000 0.16000 0.16000 0.16008 0.16366 0.17664 0.18434 0.21814 0.21982 0.22014 0.22295 0.23477 0.23810 0.24108 0.24967 0.25127 0.29321 0.30477 0.31183 0.31517 0.31853 0.32485 0.32710 0.32928 0.34828 0.34873 0.34899 0.34928 0.35136 0.41558 0.41681 0.45159 0.45825 0.45929 0.48685 0.87456 RFO step: Lambda=-7.99998253D-08. 1 2 3 0.00190356 0.00000165 0.00000000 0.00000121 0.00000029 0.00000029 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 A37 A38 A39 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 3.95889 3.92193 3.83176 2.37185 2.87982 2.83800 2.08018 2.91068 2.07772 2.68011 2.68322 2.87975 2.66795 2.07242 2.66272 2.07156 2.67107 2.06970 2.67570 2.06989 2.07522 2.08015 2.07024 1.79826 1.90347 1.77582 2.06267 1.92085 1.97179 1.90199 1.78226 1.80286 1.99793 1.98938 1.96483 2.07273 2.13140 2.07903 2.12221 2.11196 2.04785 2.10379 2.08580 2.09359 2.10082 2.09759 2.08466 2.09426 2.09191 2.09701 2.09781 2.09171 2.09367 1.92390 1.85592 1.83556 1.92589 1.96129 1.95622 2.09061 2.09684 2.09573 -3.09185 1.20863 -1.08854 -0.99248 -2.97519 1.01083 1.30853 -0.67418 -2.97135 -1.80790 1.32467 2.43123 -0.71940 0.15318 -2.99744 -1.66848 1.42194 0.38382 -2.80895 2.69273 -0.50003 -3.13938 -0.00240 0.01097 -3.13523 3.14136 -0.01580 -0.00929 3.11673 -2.00448 0.04024 2.23745 1.18796 -3.05050 -0.85329 -0.00604 3.13652 3.14019 -0.00044 0.00270 3.14105 -3.12344 0.01491 -0.00069 -3.13902 3.13993 0.00161 0.00235 3.14068 -3.13599 0.00233 0.00002 -0.00006 -0.00001 0.00008 -0.00001 -0.00002 0.00002 0.00002 0.00003 0.00000 -0.00004 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 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 0.00004 -0.00002 0.00000 0.00000 -0.00006 0.00004 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 -0.00007 -0.00014 -0.00007 -0.00001 -0.00002 -0.00003 0.00015 -0.00002 0.00005 0.00003 0.00010 0.00000 0.00002 0.00003 0.00001 0.00005 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00017 -0.00012 0.00018 0.00005 0.00002 -0.00004 0.00003 0.00009 -0.00002 0.00005 -0.00011 -0.00003 0.00006 -0.00003 0.00005 0.00009 -0.00014 0.00003 -0.00003 0.00000 0.00001 0.00005 -0.00007 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00005 0.00009 0.00007 0.00000 -0.00005 -0.00014 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00013 -0.00011 -0.00012 0.00000 0.00014 0.00013 0.00025 0.00158 0.00139 0.00162 0.00142 0.00134 0.00114 0.00037 0.00033 0.00034 0.00030 0.00030 0.00025 -0.00027 -0.00025 -0.00008 -0.00006 0.00029 0.00043 0.00009 0.00023 0.00003 0.00017 -0.00006 0.00007 0.00021 -0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00016 -0.00015 0.00008 0.00005 0.00007 0.00004 -0.00007 -0.00004 -0.00008 -0.00005 0.00013 -0.00044 -0.00007 0.00009 -0.00009 -0.00008 0.00008 0.00004 0.00009 -0.00002 -0.00011 -0.00010 -0.00009 -0.00003 -0.00001 -0.00003 -0.00003 -0.00003 -0.00010 -0.00002 -0.00006 0.00001 -0.00003 0.00010 -0.00002 0.00011 -0.00009 -0.00011 0.00005 -0.00008 0.00009 0.00011 0.00001 -0.00007 -0.00003 -0.00003 0.00000 0.00003 0.00003 -0.00005 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00018 -0.00014 -0.00001 0.00003 -0.00041 0.00036 0.00000 -0.00001 0.00001 0.00120 0.00113 0.00125 0.00119 0.00112 0.00124 0.00107 0.00100 0.00111 0.00072 0.00142 0.00067 0.00137 0.00087 0.00157 -0.00074 -0.00087 -0.00077 -0.00090 -0.00090 -0.00103 -0.00010 0.00046 -0.00077 -0.00021 -0.00019 -0.00018 0.00051 0.00052 -0.00037 -0.00042 -0.00022 -0.00025 -0.00029 -0.00010 0.00059 0.00036 0.00003 -0.00020 -0.00008 -0.00007 -0.00008 -0.00008 -0.00015 -0.00035 0.00009 -0.00011 -0.00011 0.00009 -0.00011 0.00009 0.00037 -0.00051 -0.00022 0.00002 -0.00010 -0.00011 0.00005 0.00019 0.00007 0.00003 -0.00008 0.00000 -0.00009 -0.00001 0.00003 -0.00002 0.00002 -0.00002 -0.00008 -0.00001 -0.00004 0.00002 -0.00002 0.00008 -0.00020 -0.00001 0.00009 -0.00006 0.00007 -0.00011 0.00012 0.00020 -0.00001 -0.00002 -0.00014 -0.00006 0.00007 0.00000 0.00008 0.00004 -0.00012 0.00001 -0.00004 0.00003 -0.00001 0.00007 -0.00006 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00023 -0.00005 0.00006 0.00003 -0.00046 0.00022 0.00000 -0.00001 0.00001 0.00121 0.00114 0.00137 0.00108 0.00100 0.00124 0.00120 0.00113 0.00136 0.00231 0.00280 0.00229 0.00279 0.00221 0.00271 -0.00036 -0.00054 -0.00042 -0.00060 -0.00060 -0.00078 -0.00036 0.00021 -0.00085 -0.00027 0.00010 0.00025 0.00060 0.00075 -0.00034 -0.00025 -0.00028 -0.00017 -0.00008 -0.00011 0.00059 0.00036 0.00001 -0.00022 -0.00009 -0.00008 -0.00024 -0.00023 -0.00007 -0.00030 0.00016 -0.00007 -0.00017 0.00005 -0.00019 0.00004 3.95926 3.92142 3.83155 2.37186 2.87973 2.83789 2.08023 2.91087 2.07780 2.68014 2.68314 2.87975 2.66786 2.07240 2.66274 2.07154 2.67109 2.06968 2.67562 2.06988 2.07517 2.08017 2.07022 1.79834 1.90327 1.77581 2.06276 1.92079 1.97185 1.90187 1.78238 1.80306 1.99792 1.98936 1.96469 2.07267 2.13146 2.07903 2.12229 2.11200 2.04773 2.10380 2.08575 2.09363 2.10082 2.09767 2.08460 2.09426 2.09192 2.09700 2.09782 2.09166 2.09370 1.92413 1.85587 1.83562 1.92592 1.96083 1.95644 2.09061 2.09683 2.09574 -3.09064 1.20976 -1.08717 -0.99140 -2.97419 1.01207 1.30974 -0.67305 -2.96998 -1.80559 1.32747 2.43352 -0.71661 0.15539 -2.99473 -1.66885 1.42140 0.38339 -2.80954 2.69213 -0.50081 -3.13974 -0.00218 0.01012 -3.13550 3.14146 -0.01555 -0.00869 3.11747 -2.00483 0.03999 2.23716 1.18779 -3.05058 -0.85340 -0.00545 3.13688 3.14020 -0.00066 0.00261 3.14097 -3.12368 0.01468 -0.00077 -3.13932 3.14009 0.00154 0.00218 3.14073 -3.13618 0.00237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000017 0.008872 0.001904 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.951031e-07 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 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 5 6 13 8 6 7 15 8 16 9 10 13 11 17 12 18 14 19 14 20 21 22 23 2.095 2.0754 2.0277 1.2551 1.5239 1.5018 1.1008 1.5403 1.0995 1.4183 1.4199 1.5239 1.4118 1.0967 1.409 1.0962 1.4135 1.0952 1.4159 1.0953 1.0982 1.1008 1.0955 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 1 1 1 6 6 7 2 2 2 5 5 8 5 5 9 4 4 6 7 7 11 7 7 12 9 9 14 10 10 14 3 3 3 8 8 21 11 11 12 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 6 7 15 7 15 15 5 8 16 8 16 16 9 10 10 6 13 13 11 17 17 12 18 18 14 19 19 14 20 20 8 21 22 21 22 22 12 23 23 103.0327 109.0606 101.7471 118.182 110.0563 112.9752 108.9757 102.1158 103.2962 114.4728 113.983 112.5766 118.7585 122.12 119.1195 121.5938 121.0066 117.3334 120.5382 119.5073 119.954 120.3684 120.1833 119.4423 119.9924 119.8579 120.1497 120.1955 119.8459 119.9583 110.2315 106.3366 105.1696 110.3451 112.3737 112.083 119.7833 120.1401 120.0763 -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 = -0.0001|-DE/DX = 0.0|-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 D50 1 1 1 7 7 7 15 15 15 1 1 6 6 15 15 2 2 5 5 16 16 5 5 10 10 5 5 9 9 4 4 4 6 6 6 7 7 17 17 7 7 18 18 9 9 19 19 10 10 20 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 2 8 16 2 8 16 2 8 16 9 10 9 10 9 10 4 13 4 13 4 13 11 17 11 17 12 18 12 18 3 21 22 3 21 22 14 19 14 19 14 20 14 20 12 23 12 23 11 23 11 -177.1498 69.2491 -62.3687 -56.8647 -170.4658 57.9164 74.9733 -38.6277 -170.2455 -103.5848 75.8978 139.299 -41.2184 8.7766 -171.7409 -95.597 81.4712 21.9911 -160.9407 154.2821 -28.6498 -179.8731 -0.1374 0.6286 -179.6357 179.9869 -0.9053 -0.5323 178.5754 -114.8483 2.3056 128.1963 68.0653 -174.7808 -48.89 -0.3459 179.7093 179.9196 -0.0252 0.1546 179.9687 -178.9597 0.8543 -0.0398 -179.8524 179.9048 0.0922 0.1349 179.9476 -179.679 -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 0 375.8183999999999 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AuxInfo=1/0/N:14,11,12,9,10,13,7,8,5,6,3,1,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,14.1/rA:23BrBrBrO1CCC3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s1;s2s5;s5;s4s6;s7;s7;s9;s10;s3s8;s11s12;s5;s6;s9;s10;s11;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.811893 0.000000 4.299490 4.881800 0.000000 3.492635 3.552259 3.839755 0.000000 2.094956 2.947288 4.620114 2.884584 0.000000 2.855017 2.075394 3.485074 2.444049 1.523938 0.000000 2.949435 3.349731 5.734241 4.343869 1.501805 2.596065 0.000000 3.323205 2.832237 2.927607 1.255127 2.576737 1.540265 3.952485 0.000000 3.853606 4.165594 7.049802 5.089044 2.513238 3.783518 1.418252 4.972399 0.000000 3.585454 3.718350 5.794072 5.302067 2.557168 3.111231 1.419897 4.624832 2.446932 0.000000 5.009872 5.092534 8.184591 6.474938 3.818757 4.969644 2.457534 6.275106 1.411819 2.826720 0.000000 4.802480 4.731778 7.128045 6.640702 3.844180 4.475735 2.454479 6.000319 2.822539 1.409049 2.447643 0.000000 4.414390 3.506304 2.027682 2.422438 3.943396 2.617291 5.202770 1.523900 6.345058 5.592926 7.576001 6.955200 0.000000 5.407177 5.336284 8.221255 7.146384 4.340391 5.252191 2.839032 6.712487 2.446676 2.448904 1.413467 1.415921 7.842171 0.000000 2.557258 3.241300 5.173789 2.505446 1.100782 2.164417 2.181217 2.686774 2.629529 3.478847 4.037938 4.633013 4.198315 4.858927 0.000000 3.040157 2.562364 3.027003 3.315630 2.212091 1.099482 2.920922 2.209436 4.283837 2.926274 5.300446 4.274988 2.745529 5.299443 3.104919 0.000000 3.992454 4.437639 7.317389 4.807490 2.705298 4.047551 2.178594 4.962652 1.096675 3.440425 2.177633 3.919212 6.433464 3.440247 2.356244 4.761083 0.000000 3.521536 3.685922 4.999647 5.215022 2.788525 2.872008 2.186997 4.340707 3.444199 1.096223 3.922793 2.169249 5.060014 3.438173 3.853904 2.314672 4.351340 0.000000 5.840838 5.908224 9.176300 7.178884 4.687945 5.898565 3.447471 7.114307 2.175411 3.921955 1.095239 3.441957 8.472321 2.180029 4.712180 6.320156 2.504659 5.018020 0.000000 5.524219 5.353377 7.451051 7.446609 4.727352 5.152088 3.445407 6.683779 3.917869 2.172872 3.440360 1.095338 7.471153 2.180265 5.603542 4.747259 5.014539 2.493055 4.347826 0.000000 5.066964 4.319665 2.563222 2.553031 4.730455 3.544844 6.085875 2.166074 7.133948 6.600799 8.423428 7.974001 1.098158 8.795119 4.785198 3.807413 7.088217 6.117973 9.264051 8.532518 0.000000 5.128346 3.115543 2.547806 3.202031 4.332310 2.846063 5.390895 2.193398 6.548488 5.615103 7.674900 6.893033 1.100767 7.827000 4.676702 2.825610 6.735677 5.038317 8.589623 7.322193 1.823882 0.000000 6.439983 6.280116 9.234742 8.234567 5.435881 6.319478 3.934554 7.792503 3.440171 3.440834 2.180161 2.181686 8.893166 1.095523 5.932758 6.319147 4.346145 4.340448 2.513645 2.511925 9.859769 8.831051 0.000000 0.3977318 0.2025893 0.1618423 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= 160 160 160 160 160 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4950 NPrTT= 23929 LenC2= 4681 LenP2D= 15996. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 161 RedAO= T EigKep= 1.03D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 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= 160 160 160 160 160 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -500.964003881487 -500.925216106056 0.038787775431 -501.124636707276 -0.199420601219 -501.158203969509 -0.033567262234 -501.182528014449 -0.024324044940 -501.184036779302 -0.001508764853 -501.184091118255 -0.000054338953 -501.184116687226 -0.000025568971 -501.184118115672 -0.000001428446 -501.184118340475 -0.000000224803 -501.184118353912 -0.000000013437 -501.184118355067 -0.000000001154 -501.184118355338 -0.000000000271 -501.184118355351 -0.000000000013 -501.184118355345 0.000000000005 -501.184118355 15 4.727661855430e+02 -2.668377049324e+03 9.355881925970e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=87264335. IVT= 98291 IEndB= 98291 NGot= 939524096 MDV= 854385445 LenX= 854385445 LenY= 854359083 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.23462280e-01 -9.36346141e-01 -1.68477725e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.006202864 0.014448406 -0.012683255 -0.004529837 -0.016692337 0.015419809 0.003123355 0.001538917 -0.024477964 0.014768722 0.058493982 0.049869602 -0.007050511 -0.000530288 0.021784282 0.002515633 0.009051580 -0.025288684 0.004230469 0.005455007 0.002887191 -0.011196081 -0.054624343 -0.041385280 0.000823432 0.003243069 0.004339489 0.003113229 -0.003599784 -0.004005735 -0.007328407 0.001214642 0.008017645 -0.001001149 -0.004401821 -0.009326802 0.018502013 -0.012663043 0.024097575 -0.010333168 -0.002718016 -0.001128469 0.000076360 -0.007266828 -0.010436749 0.001156852 0.004477829 0.009880511 0.002267215 0.001977800 0.003422435 0.002786222 0.000160327 -0.003261485 -0.003004871 0.000586886 0.002991664 -0.001210375 -0.001704775 -0.003764078 -0.006082065 0.001925766 -0.003052809 -0.003424470 0.002663266 -0.003198149 -0.004405433 -0.001036242 -0.000700742 0.058493982 0.015115203 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -501.198154992670 -501.198260666681 -0.000105674011 -501.198250616418 0.000010050263 -501.198262145820 -0.000011529402 -501.198262470096 -0.000000324275 -501.198262494610 -0.000000024514 -501.198262499102 -0.000000004492 -501.198262499198 -0.000000000097 -501.198262499238 -0.000000000040 -501.198262499229 0.000000000009 -501.198262499 10 4.721122521066e+02 -2.638331698561e+03 9.209239466790e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=87264335. IVT= 98291 IEndB= 98291 NGot= 939524096 MDV= 854385445 LenX= 854385445 LenY= 854359083 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= 13041 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 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 V V V V V V V V V V V -18.799263 -10.036913 -9.999246 -9.988244 -9.978421 -9.940564 -9.925352 -9.925057 -9.924291 -9.923172 -9.922887 -0.996792 -0.814871 -0.789150 -0.774394 -0.750197 -0.703713 -0.693587 -0.692086 -0.666366 -0.609327 -0.566908 -0.544398 -0.510305 -0.488329 -0.465590 -0.442564 -0.434330 -0.428017 -0.416552 -0.400653 -0.392641 -0.389951 -0.388069 -0.370579 -0.355087 -0.340109 -0.328736 -0.322246 -0.315499 -0.275347 -0.272389 -0.270566 -0.261771 -0.256266 -0.251273 -0.242564 -0.239248 -0.233355 -0.138806 -0.106837 -0.080646 -0.054371 -0.043145 -0.014907 0.012401 0.025022 0.034409 0.046130 0.048164 0.050992 0.059217 0.061901 0.075175 0.082969 0.091417 0.103993 0.115740 0.119881 0.127128 0.132126 0.137916 0.148533 0.152315 0.173461 0.176175 0.183075 0.207949 0.215518 0.225207 0.248963 0.257111 0.270538 0.272065 0.282329 0.299599 0.304591 0.320268 0.328798 0.335015 0.344137 0.347298 0.352251 0.357532 0.360729 0.373606 0.377474 0.383732 0.395353 0.400848 0.406931 0.408354 0.417830 0.422332 0.431713 0.432386 0.441902 0.450248 0.457154 0.469842 0.476373 0.489776 0.490532 0.514489 0.516162 0.526704 0.565011 0.572656 0.597334 0.605502 0.613857 0.644524 0.660238 0.698225 0.724302 0.744079 0.803961 0.853617 0.877339 0.898507 0.903356 0.912095 0.946980 0.957660 0.981314 1.020315 1.067023 1.088429 1.099891 1.129021 1.163322 1.172444 1.260796 1.286317 1.324887 1.472052 1.611862 5.758014 6.554952 7.362578 22.293195 22.390836 22.492730 22.537072 22.554266 22.566133 22.606287 22.647975 22.669848 22.759152 41.495540 29.116606 15.956976 15.957505 15.958037 15.956144 15.955221 15.954385 15.954767 15.955968 15.955715 15.955840 2.634353 1.262825 1.255215 0.872714 0.730881 1.212139 1.425754 1.373126 1.296111 1.460549 1.413622 1.467885 1.483424 1.037695 1.207229 1.336418 1.215500 1.179780 1.300237 1.567849 1.204383 1.279909 1.216171 1.490524 1.103763 1.436562 1.229909 1.274901 1.305093 0.991008 0.790991 0.742652 0.754486 0.848083 0.781892 1.162126 1.956795 1.076408 1.688654 1.375355 1.372751 1.376398 1.527983 1.465786 0.394246 0.405234 0.357101 0.466994 0.327315 0.564595 0.470652 0.349279 0.392524 1.547888 1.129817 1.178868 1.205809 1.148183 1.217797 1.175891 1.269864 1.295907 1.257427 1.515468 1.438586 1.500966 1.521163 1.089837 1.036252 1.269073 1.201252 1.381763 1.321202 1.266200 1.373420 1.364181 1.595891 1.401745 1.432376 1.819505 1.853850 1.576060 1.581736 1.690597 1.453764 1.609298 1.671649 1.623764 1.592635 1.716487 1.565893 1.680266 1.649108 1.440077 1.477773 1.383268 1.612281 1.596813 2.309590 1.603257 1.822924 1.722874 1.639326 1.893129 1.546420 2.006905 1.676291 2.077888 2.265286 2.951875 2.077553 2.010182 2.683251 2.419585 2.403256 2.436648 2.671941 2.726991 2.941260 2.971024 2.971954 2.890341 2.926857 3.002162 3.067684 2.707803 2.890871 2.708469 2.660823 2.591258 2.637839 2.725204 2.726525 2.725861 2.892695 5.126585 3.005047 3.119370 3.374203 57.399178 57.409805 57.410531 57.405706 57.400892 57.378701 57.391307 57.382519 57.394913 57.380440 105.844198 4.721122521066D+02 PT1637.100S 2017-11-28T05:17:18.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br Br Br O C C C C C C C C C C H H H H H H H H H 0.063648 0.089360 0.070522 -0.109299 -0.722633 -0.583331 0.603197 0.352407 -0.422388 -0.327311 -0.221962 -0.241743 -0.833679 -0.238369 0.351788 0.347631 0.241034 0.248317 0.234987 0.233970 0.320339 0.306654 0.236859 0.00000 -9.94056 -9.92535 -9.92506 -9.92429 -9.92317 -9.92289 -0.99679 -0.81487 -0.78915 -0.77439 -0.75020 -0.70371 -0.69359 -0.69209 -0.66637 -0.60933 -0.56691 -0.54440 -0.51031 -0.48833 -0.46559 -0.44256 -0.43433 -0.42802 -0.41655 -0.40065 -0.39264 -0.38995 -0.38807 -0.37058 -0.35509 -0.34011 -0.32874 -0.32225 -0.31550 -0.27535 -0.27239 -0.27057 -0.26177 -0.25627 -0.25127 -0.24256 -0.23925 -0.23335 -0.13881 -0.10684 -0.08065 -0.05437 -0.04314 -0.01491 0.01240 0.02502 0.03441 0.04613 0.04816 0.05099 0.05922 0.06190 0.07517 0.08297 0.09142 0.10399 0.11574 0.11988 0.12713 0.13213 0.13792 0.14853 0.15232 0.17346 0.17617 0.18307 0.20795 0.21552 0.22521 0.24896 0.25711 0.27054 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-0.06568 -0.19511 0.00638 -0.31601 0.12477 -0.08338 0.68585 0.26106 -0.45753 0.47304 1.58533 -1.07085 0.72238 1.68732 0.75481 -0.30567 0.05741 -0.21378 0.33768 -0.09507 -0.09045 -0.34056 0.40977 -0.00742 0.03236 0.37263 -0.04396 -0.30616 0.18686 0.45460 -0.07243 0.05758 0.02261 -0.42147 -0.37850 -0.50539 -0.41880 3.46595 -1.55151 0.59310 -0.04333 -0.82610 -0.61605 0.00683 0.26170 0.16537 -0.10451 0.23279 -0.51571 0.33004 -0.12596 -0.53004 -0.90743 -0.20539 0.29283 -0.46594 -1.24752 1.04534 1.77361 0.61809 2.36726 2.43479 1.07875 0.07768 -2.28821 0.01082 0.20068 -0.18679 0.04655 -0.07932 0.03135 0.09523 -0.01296 -0.07223 -0.04958 -0.02427 -0.06059 0.05120 -0.03427 0.00895 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21775 0.76785 1.33153 1.09813 1.20567 0.51491 0.34990 0.41869 0.02890 0.02389 0.02926 1.21799 0.76682 1.33379 1.04995 1.24751 0.52803 0.30277 0.43355 0.02272 0.02430 0.02689 1.21617 0.77135 1.35660 1.34765 0.93737 0.55600 0.51890 0.19773 0.01924 0.02090 0.02218 1.13258 0.85907 0.98319 0.87362 1.34454 1.00058 1.00740 0.42672 0.26786 0.25651 1.17453 0.81387 0.72379 0.83334 0.88987 0.76678 0.88098 0.11968 0.11321 0.33470 1.17459 0.81386 0.73213 0.76428 0.87563 0.75193 0.89929 0.09902 0.12068 0.30453 1.17438 0.81400 0.75507 0.37550 0.88064 0.82159 0.89083 -0.18465 0.06789 -0.18155 1.17469 0.81389 0.79557 0.32014 0.90563 0.75914 0.76975 -0.02674 0.06728 0.06550 1.17440 0.81403 0.75535 0.56107 0.91696 0.80218 0.88771 0.07292 0.21629 0.19484 1.17438 0.81401 0.75383 0.54921 0.93114 0.79861 0.88195 0.08202 0.18736 0.13825 1.17441 0.81414 0.75601 0.52556 0.92397 0.79720 0.88407 0.06797 0.17782 0.10201 1.17441 0.81413 0.75577 0.53088 0.91187 0.80210 0.89178 -0.01848 0.21895 0.15456 1.17443 0.81404 0.72486 0.88580 0.93023 0.94867 0.72954 0.19644 0.25305 0.13044 1.17444 0.81415 0.75789 0.53585 0.93838 0.78967 0.86856 0.13525 0.17772 0.03924 0.50586 0.14522 0.50694 0.14807 0.51482 0.24915 0.51624 0.25485 0.51524 0.25089 0.51534 0.25246 0.50415 0.17613 0.50408 0.18893 0.51513 0.25002 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br Br Br O C C C C C C C C C C H H H H H H H H H 0.013516 0.045688 0.035886 -0.152071 -0.650742 -0.535956 0.586323 0.355142 -0.395753 -0.310754 -0.223152 -0.235968 -0.787498 -0.231139 0.348923 0.344992 0.236032 0.228908 0.233863 0.232199 0.319716 0.306998 0.234845 0.00000 -8.27237907e-01 -9.43598393e-01 -9.90337264e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1026 -2.3984 -0.2517 3.1995 -100.3685 -114.9743 -110.1268 -5.6933 -0.3836 3.1500 8.1214 -6.4845 -1.6369 -5.6933 -0.3836 3.1500 -202.7391 11.4028 47.6936 -48.5695 -20.2800 30.8123 -72.1329 4.4897 20.2057 -21.5164 -4243.1073 -1146.3395 -941.3810 35.2083 282.2076 69.0945 68.5200 178.2994 97.6366 -969.9420 -934.8793 -338.9354 36.7884 67.7301 34.1337 0 -501.1982625 6.066E-9 2.861E-5 6.038052,-4.8210498,-1.2170022,-4.2328076,-0.285219,2.3419138 C01 [X(C10H9Br3O1)] -0.8272379 -0.9435984 -0.0990337 @ -0.000010468 0.000010006 -0.000025667 -0.000001749 0.000059864 -0.000025374 0.000013268 -0.000018534 0.000013287 0.000019456 0.000044531 0.000066072 -0.000016211 -0.000018620 -0.000019501 -0.000036529 -0.000064829 0.000079505 -0.000004329 0.000028413 -0.000062750 0.000006520 -0.000062615 -0.000071287 -0.000022312 -0.000032985 0.000025438 0.000030183 -0.000011918 0.000035826 0.000024653 0.000028735 -0.000010323 -0.000037023 0.000005075 0.000024813 0.000040129 0.000011079 0.000025760 0.000018819 -0.000008161 -0.000027330 0.000014960 0.000001714 0.000017481 0.000005136 0.000006293 -0.000027510 -0.000000311 0.000008553 -0.000018340 -0.000004319 -0.000011093 0.000010828 0.000003906 0.000008020 -0.000013325 0.000005754 -0.000004360 0.000006448 -0.000015327 0.000022534 -0.000019770 -0.000043115 0.000002652 0.000009934 0.000008911 -0.000004354 0.000005787 375.8183999999999 AuxInfo=1/0/N:14,11,12,9,10,13,7,8,5,6,3,1,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,14.1/rA:23BrBrBrO1CCC3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s1;s2s5;s5;s4s6;s7;s7;s9;s10;s3s8;s11s12;s5;s6;s9;s10;s11;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000219260 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H9Br3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 375.8183999999999 0 1 AuxInfo=1/0/N:14,11,12,9,10,13,7,8,5,6,3,1,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,14.1/rA:23BrBrBrO1CCC3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s1;s2s5;s5;s4s6;s7;s7;s9;s10;s3s8;s11s12;s5;s6;s9;s10;s11;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32074.inp" -scrdir="/scratch/" chk=000219260-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219260 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 79 79 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000044 0.083491 0.022363 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.482662e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 744.0972268351 161 357 161 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.8183999999999 AuxInfo=1/0/N:14,11,12,9,10,13,7,8,5,6,3,1,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,14.1/rA:23BrBrBrO1CCC3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s1;s2s5;s5;s4s6;s7;s7;s9;s10;s3s8;s11s12;s5;s6;s9;s10;s11;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.811893 0.000000 4.299489 4.881801 0.000000 3.492635 3.552260 3.839755 0.000000 2.094955 2.947288 4.620113 2.884583 0.000000 2.855017 2.075394 3.485074 2.444049 1.523937 0.000000 2.949434 3.349731 5.734241 4.343869 1.501806 2.596065 0.000000 3.323204 2.832237 2.927607 1.255127 2.576736 1.540265 3.952485 0.000000 3.853605 4.165594 7.049802 5.089044 2.513239 3.783518 1.418252 4.972399 0.000000 3.585454 3.718351 5.794072 5.302067 2.557168 3.111232 1.419898 4.624832 2.446933 0.000000 5.009871 5.092534 8.184591 6.474938 3.818757 4.969644 2.457534 6.275105 1.411819 2.826720 0.000000 4.802479 4.731778 7.128045 6.640702 3.844180 4.475735 2.454479 6.000319 2.822539 1.409048 2.447643 0.000000 4.414390 3.506305 2.027682 2.422438 3.943395 2.617291 5.202770 1.523900 6.345058 5.592926 7.576001 6.955200 0.000000 5.407177 5.336284 8.221255 7.146384 4.340392 5.252191 2.839032 6.712488 2.446677 2.448905 1.413467 1.415921 7.842171 0.000000 2.557258 3.241300 5.173790 2.505446 1.100783 2.164417 2.181216 2.686774 2.629529 3.478847 4.037938 4.633012 4.198316 4.858927 0.000000 3.040157 2.562365 3.027003 3.315630 2.212090 1.099482 2.920922 2.209436 4.283837 2.926274 5.300446 4.274987 2.745529 5.299443 3.104919 0.000000 3.992454 4.437639 7.317389 4.807490 2.705299 4.047552 2.178593 4.962652 1.096674 3.440425 2.177632 3.919212 6.433464 3.440247 2.356244 4.761083 0.000000 3.521536 3.685923 4.999647 5.215022 2.788525 2.872009 2.186997 4.340707 3.444199 1.096223 3.922792 2.169249 5.060014 3.438173 3.853904 2.314672 4.351339 0.000000 5.840838 5.908224 9.176299 7.178884 4.687945 5.898565 3.447470 7.114307 2.175411 3.921955 1.095239 3.441957 8.472321 2.180029 4.712179 6.320156 2.504659 5.018020 0.000000 5.524218 5.353377 7.451051 7.446608 4.727352 5.152088 3.445407 6.683778 3.917869 2.172872 3.440360 1.095338 7.471152 2.180265 5.603542 4.747259 5.014538 2.493054 4.347825 0.000000 5.066963 4.319665 2.563222 2.553031 4.730454 3.544843 6.085875 2.166074 7.133948 6.600799 8.423427 7.974001 1.098159 8.795119 4.785198 3.807413 7.088216 6.117973 9.264051 8.532517 0.000000 5.128346 3.115543 2.547805 3.202032 4.332309 2.846063 5.390895 2.193398 6.548488 5.615103 7.674900 6.893033 1.100767 7.827000 4.676702 2.825610 6.735677 5.038317 8.589623 7.322192 1.823883 0.000000 6.439983 6.280116 9.234742 8.234567 5.435881 6.319478 3.934554 7.792503 3.440172 3.440834 2.180161 2.181686 8.893166 1.095523 5.932758 6.319146 4.346144 4.340448 2.513644 2.511925 9.859769 8.831051 0.000000 C10H9Br3O 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 0 375.8183999999999 AuxInfo=1/0/N:14,11,12,9,10,13,7,8,5,6,3,1,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,14.1/rA:23BrBrBrO1CCC3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s1;s2s5;s5;s4s6;s7;s7;s9;s10;s3s8;s11s12;s5;s6;s9;s10;s11;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.3977317 0.2025893 0.1618423 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= 4950 NPrTT= 23929 LenC2= 4681 LenP2D= 15996. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 161 RedAO= T EigKep= 1.03D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 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= 160 160 160 160 160 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -500.987079985434 -500.525900012165 0.461179973269 -500.949464815824 -0.423564803659 -501.183658971296 -0.234194155472 -501.194321187578 -0.010662216282 -501.197026444583 -0.002705257005 -501.197896018324 -0.000869573741 -501.198216708045 -0.000320689721 -501.198258843508 -0.000042135463 -501.198261592913 -0.000002749405 -501.198261950061 -0.000000357148 -501.198261972207 -0.000000022146 -501.198261975481 -0.000000003274 -501.198261975660 -0.000000000178 -501.198261975712 -0.000000000052 -501.198261975708 0.000000000004 -501.198261976 16 4.721122037031e+02 -2.638331449734e+03 9.209237572197e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=87264595. IVT= 98551 IEndB= 98551 NGot= 939524096 MDV= 854385185 LenX= 854385185 LenY= 854358823 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523701 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=87173095. 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 70 vectors produced by pass 0 Test12= 7.62D-15 1.39D-09 XBig12= 3.34D+02 7.04D+00. AX will form 70 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.62D-15 1.39D-09 XBig12= 9.05D+01 1.98D+00. 69 vectors produced by pass 2 Test12= 7.62D-15 1.39D-09 XBig12= 5.54D-01 7.50D-02. 69 vectors produced by pass 3 Test12= 7.62D-15 1.39D-09 XBig12= 3.84D-04 2.29D-03. 58 vectors produced by pass 4 Test12= 7.62D-15 1.39D-09 XBig12= 7.14D-08 2.78D-05. 3 vectors produced by pass 5 Test12= 7.62D-15 1.39D-09 XBig12= 9.38D-12 2.39D-07. 3 vectors produced by pass 6 Test12= 7.62D-15 1.39D-09 XBig12= 1.39D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 341 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.521 -22.920 155.128 -2.497 -0.885 135.907 306.211 -74.301 309.915 2.115 1.185 291.656 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1197.200S 2017-11-28T05:23:15.000+01:00 -18.79927 -10.03692 -9.99925 -9.98824 -9.97843 -9.94057 -9.92535 -9.92506 -9.92429 -9.92317 -9.92289 -0.99680 -0.81487 -0.78916 -0.77440 -0.75020 -0.70371 -0.69359 -0.69209 -0.66637 -0.60933 -0.56691 -0.54440 -0.51031 -0.48833 -0.46559 -0.44257 -0.43433 -0.42802 -0.41655 -0.40065 -0.39264 -0.38995 -0.38807 -0.37058 -0.35509 -0.34011 -0.32874 -0.32225 -0.31550 -0.27535 -0.27240 -0.27057 -0.26178 -0.25627 -0.25127 -0.24256 -0.23925 -0.23335 -0.13881 -0.10684 -0.08065 -0.05437 -0.04315 -0.01491 0.01238 0.02495 0.03438 0.04600 0.04810 0.05097 0.05915 0.06181 0.07511 0.08295 0.09141 0.10398 0.11571 0.11988 0.12712 0.13212 0.13791 0.14852 0.15229 0.17345 0.17618 0.18307 0.20794 0.21551 0.22520 0.24896 0.25711 0.27053 0.27206 0.28233 0.29961 0.30457 0.32026 0.32878 0.33500 0.34412 0.34729 0.35224 0.35752 0.36072 0.37357 0.37747 0.38373 0.39535 0.40083 0.40694 0.40835 0.41781 0.42231 0.43169 0.43237 0.44190 0.45025 0.45711 0.46982 0.47635 0.48977 0.49053 0.51446 0.51615 0.52672 0.56501 0.57266 0.59734 0.60549 0.61386 0.64454 0.66024 0.69823 0.72428 0.74408 0.80395 0.85362 0.87733 0.89850 0.90335 0.91210 0.94698 0.95766 0.98133 1.02032 1.06701 1.08842 1.09989 1.12901 1.16331 1.17243 1.26078 1.28631 1.32488 1.47205 1.61187 5.75800 6.55494 7.36257 22.29319 22.39083 22.49273 22.53707 22.55426 22.56613 22.60629 22.64797 22.66985 22.75915 41.49553 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br Br Br O C C C C C C C C C C H H H H H H H H H 0.013474 0.045713 0.035865 -0.152060 -0.650605 -0.536026 0.586318 0.355078 -0.395778 -0.310723 -0.223143 -0.236012 -0.787432 -0.231124 0.348882 0.344988 0.236049 0.228886 0.233866 0.232226 0.319716 0.306987 0.234855 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 Br Br Br O C C C C C C C C C C 0.013474 0.045713 0.035865 -0.152060 -0.301723 -0.191037 0.586318 0.355078 -0.159729 -0.081837 0.010723 -0.003786 -0.160728 0.003731 0.00000 -7.68485196e-01 7.18342891e-01 6.91368579e-01 1.89520838e+02 -2.29197873e+01 1.55127755e+02 -2.49740951e+00 -8.84768334e-01 1.35907273e+02 -0.0001 0.0001 0.0002 3.6940 5.3635 6.6427 20.4718 31.4428 32.9450 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3945 31.4299 32.9362 54.2028 62.3997 105.0853 112.2510 133.0043 152.9104 171.3775 224.8161 232.5297 295.9797 401.1850 424.6871 463.9117 471.7898 536.7721 559.6018 593.8213 617.8404 632.9965 697.7023 716.8675 778.6075 805.0435 847.4203 859.8703 899.2086 927.4083 978.0139 990.3836 1000.4595 1024.4337 1045.3891 1075.1476 1099.6585 1126.4145 1152.3857 1174.8739 1182.5242 1193.1486 1223.8865 1225.5392 1265.0100 1323.6563 1374.8312 1393.6769 1424.6301 1446.8720 1485.5958 1592.8812 1611.5829 1619.8943 3062.1546 3096.2228 3113.7059 3126.2805 3128.6677 3140.4298 3153.5914 3163.3620 3169.0605 10.6927 10.5156 5.2592 12.4598 6.8038 8.9436 10.4854 11.0185 5.8474 19.1388 7.2160 6.0239 3.7874 2.7642 4.9624 5.1050 4.5664 5.4857 5.9653 4.6682 6.2750 4.5885 1.6413 4.5078 2.0200 4.9876 1.2623 2.9653 2.1320 1.4539 1.4009 6.0443 1.3347 2.4309 1.9753 1.6368 1.6248 1.2569 1.2287 1.0965 1.3046 1.1437 1.1743 1.9928 2.1152 1.3818 2.1855 3.2271 1.1050 2.1443 2.3265 6.0001 6.0335 9.8091 1.0570 1.0871 1.0871 1.0867 1.0874 1.0915 1.0962 1.1098 1.1016 0.0026 0.0061 0.0034 0.0216 0.0156 0.0582 0.0778 0.1148 0.0806 0.3312 0.2149 0.1919 0.1955 0.2621 0.5273 0.6473 0.5989 0.9312 1.1006 0.9699 1.4113 1.0832 0.4707 1.3649 0.7215 1.9045 0.5341 1.2918 1.0157 0.7367 0.7895 3.4930 0.7871 1.5031 1.2718 1.1147 1.1576 0.9396 0.9614 0.8917 1.0748 0.9593 1.0363 1.7635 1.9943 1.4264 2.4339 3.6931 1.3214 2.6448 3.0252 8.9697 9.2326 15.1653 5.8395 6.1402 6.2096 6.2577 6.2715 6.3427 6.4234 6.5435 6.5183 0.1607 0.3494 0.3489 1.2647 0.6412 0.7478 2.5805 2.0633 9.5343 0.4663 3.8262 0.8022 4.2243 0.2545 27.2790 13.7343 39.4212 52.2732 28.5384 26.3466 0.8570 28.9413 54.4982 5.9861 26.9612 5.2468 0.3236 0.7697 5.2279 0.4870 0.3289 1.6191 0.0157 0.0537 24.8013 11.1501 5.5692 17.8195 9.6240 0.6391 8.0105 9.5611 11.1941 79.7033 30.1773 18.6238 26.4656 9.9684 23.8626 10.5236 1.9443 3.7056 2.4325 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