Gaussian 09 GINC-KIMIK2069 CBGUSER 000096107 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.00979999999987 0 1 AuxInfo=1/0/N:6,4,5,11,12,9,10,13,8,7,1,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24BrOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s3s5;s2;s8;s8;s9;s10;s1s11s12;s4;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29522.inp" -scrdir="/scratch/" chk=000096107.chk nprocshared=4 mem=3GB #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 000096107 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 4 4 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 7 8 7 5 6 14 15 7 16 17 18 19 20 9 10 11 21 12 22 13 23 13 24 1.89 1.3935 1.3969 1.2236 1.5265 1.5199 1.0966 1.0967 1.5128 1.0957 1.0958 1.0947 1.0947 1.0944 1.3773 1.3773 1.3949 1.0854 1.3949 1.0856 1.3949 1.087 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|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 18 18 19 2 2 3 2 2 9 8 8 11 8 8 12 9 9 13 10 10 13 1 1 11 2 4 4 4 4 4 4 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 8 6 14 15 14 15 15 7 16 17 16 17 17 18 19 20 19 20 20 3 5 5 9 10 10 11 21 21 12 22 22 13 23 23 13 24 24 11 12 12 112.9005 111.5201 109.9233 109.9715 109.3379 109.2144 106.7522 111.9336 109.7734 109.6828 108.2184 108.0965 109.0734 110.9918 110.9993 110.2703 108.3132 108.0834 108.0768 126.5732 108.0219 125.405 118.706 118.7062 122.5877 118.7018 121.2835 120.0146 118.7062 121.2808 120.013 120.0032 119.0687 120.9281 120.0057 119.0756 120.9187 120.0 120.0047 119.9952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 16 16 17 17 2 2 10 10 2 2 9 9 8 8 21 21 8 8 22 22 9 9 23 23 10 10 24 24 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 7 7 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 5 9 10 7 16 17 7 16 17 7 16 17 18 19 20 18 19 20 18 19 20 2 3 2 3 2 3 11 21 11 21 12 22 12 22 13 23 13 23 13 24 13 24 1 12 1 12 1 11 1 11 -0.0183 179.9968 90.001 -89.936 -178.627 61.18 -58.6482 59.9378 -60.2552 179.9166 -57.3149 -177.508 62.6639 -60.177 60.3387 -179.9209 61.5976 -177.8867 -58.1463 178.0718 -61.4126 58.3279 178.9925 -0.9926 -59.9109 120.1041 58.09 -121.895 -179.9337 0.0884 0.0007 -179.9771 179.9426 -0.0936 0.0082 179.972 -0.0101 -179.9983 179.9681 -0.0201 -0.0077 179.9983 -179.972 0.034 179.9942 0.0105 -0.0178 179.9984 -179.9852 -0.0015 0.0087 179.9924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 144 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 24 24 24 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= 24822 LenC2= 4578 LenP2D= 15477. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 7.09D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00302 0.00394 0.00487 0.01735 0.01955 0.02129 0.02155 0.02190 0.02208 0.02242 0.02278 0.02404 0.03184 0.03676 0.03701 0.04698 0.04861 0.05170 0.05564 0.05608 0.08089 0.09257 0.12168 0.13042 0.13844 0.15541 0.15834 0.15930 0.15980 0.16029 0.16209 0.16681 0.17833 0.20981 0.21864 0.22014 0.22750 0.23519 0.24052 0.25001 0.26530 0.29075 0.30118 0.30592 0.33745 0.33986 0.34068 0.34183 0.34236 0.34277 0.34334 0.35166 0.35196 0.35314 0.35479 0.39107 0.40960 0.42599 0.43591 0.45514 0.48055 0.48577 0.51059 0.68089 0.77253 RFO step: Lambda=-3.98014668D-07. 1 2 3 0.00259312 0.00000415 0.00000000 0.00000390 0.00000181 0.00000181 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 3.71131 2.67814 2.69606 2.35613 2.91356 2.91514 2.08952 2.09047 2.86906 2.09535 2.09216 2.09098 2.09084 2.08758 2.67466 2.67175 2.67331 2.05973 2.66325 2.06689 2.66129 2.06673 2.66756 2.06611 2.18531 1.95053 1.90687 1.90729 1.92406 1.92183 1.85050 1.97406 1.93173 1.94154 1.88135 1.88880 1.84038 1.94282 1.94347 1.93625 1.87962 1.87928 1.87952 2.17130 1.89740 2.21448 2.19721 1.97419 2.11178 2.07293 2.10939 2.10087 2.09505 2.07888 2.10926 2.09436 2.08528 2.10354 2.07583 2.09911 2.10825 2.08486 2.08192 2.11641 -0.00987 3.12839 0.01722 -3.12756 3.12498 1.01182 -1.02815 0.99087 -1.12229 3.12093 -1.02662 -3.13979 1.10343 -1.05201 1.04567 3.13880 1.07222 -3.11328 -1.02016 3.10796 -1.07754 1.01558 3.04388 -0.10115 -1.09787 2.04028 0.88456 -2.26047 3.13821 -0.00318 0.00004 -3.14135 -3.13895 0.00223 -0.00037 3.14081 0.00011 -3.14153 3.14151 -0.00013 0.00054 -3.14152 -3.14064 0.00050 -3.14157 0.00006 0.00007 -3.14148 3.14124 -0.00039 0.00012 -3.14152 -0.00001 0.00012 0.00022 0.00008 0.00003 0.00000 -0.00001 -0.00002 -0.00005 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00020 -0.00005 -0.00007 0.00006 -0.00002 -0.00005 -0.00002 -0.00018 -0.00002 0.00015 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00004 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00009 -0.00008 -0.00001 0.00010 -0.00010 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00003 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00004 0.00001 0.00006 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00011 -0.00006 -0.00011 0.00005 0.00007 -0.00002 -0.00002 -0.00006 0.00001 0.00005 -0.00001 0.00000 0.00007 0.00008 -0.00008 -0.00013 -0.00004 -0.00009 0.00002 -0.00009 -0.00001 -0.00013 0.00000 0.00010 0.00000 -0.00007 -0.00001 0.00004 0.00003 0.00001 -0.00004 0.00015 0.00009 -0.00011 0.00012 -0.00023 -0.00006 -0.00008 0.00010 0.00001 0.00002 0.00002 0.00015 -0.00009 -0.00006 -0.00015 -0.00012 0.00024 -0.00008 0.00007 0.00001 -0.00018 0.00015 0.00003 -0.00023 0.00015 0.00008 -0.00009 0.00008 0.00001 -0.00015 -0.00020 0.00034 0.00052 0.00019 0.00052 -0.00020 0.00053 0.00060 0.00073 0.00054 0.00060 0.00073 0.00057 0.00063 0.00076 0.00040 0.00031 0.00035 0.00033 0.00025 0.00028 0.00039 0.00030 0.00034 0.00093 0.00059 0.00102 0.00068 0.00076 0.00042 -0.00072 -0.00020 0.00007 0.00058 0.00076 0.00063 0.00008 -0.00005 -0.00011 -0.00018 -0.00062 -0.00070 -0.00018 -0.00010 -0.00005 0.00003 -0.00002 0.00001 0.00006 0.00008 0.00016 0.00014 0.00008 0.00006 -0.00006 0.00032 0.00017 0.00019 0.00011 0.00010 -0.00001 -0.00007 0.00012 -0.00009 -0.00002 -0.00006 -0.00003 0.00001 0.00004 -0.00026 -0.00003 -0.00009 0.00014 -0.00005 0.00002 -0.00003 -0.00026 -0.00002 0.00006 0.00007 0.00006 0.00004 -0.00014 -0.00007 0.00004 0.00010 0.00013 -0.00035 0.00005 -0.00020 0.00028 0.00002 0.00001 0.00002 0.00005 -0.00003 -0.00007 0.00018 -0.00020 0.00003 -0.00009 -0.00002 0.00011 -0.00006 0.00008 -0.00002 -0.00009 0.00027 -0.00018 -0.00003 0.00007 -0.00005 0.00004 -0.00008 0.00004 -0.00002 0.00000 0.00003 0.00023 0.00044 -0.00056 -0.00003 0.00037 0.00013 -0.00008 0.00046 0.00022 0.00001 0.00036 0.00012 -0.00009 0.00051 0.00059 0.00052 0.00053 0.00061 0.00055 0.00045 0.00053 0.00047 0.00320 0.00341 0.00347 0.00369 0.00372 0.00394 0.00068 0.00066 0.00012 0.00010 -0.00033 -0.00066 0.00017 -0.00016 -0.00029 0.00005 -0.00027 0.00007 -0.00028 -0.00029 0.00006 0.00005 0.00023 0.00018 -0.00011 -0.00016 0.00005 0.00010 0.00006 0.00012 -0.00009 0.00043 0.00011 0.00008 0.00015 0.00017 -0.00003 -0.00010 0.00006 -0.00008 0.00003 -0.00007 -0.00004 0.00008 0.00012 -0.00035 -0.00016 -0.00013 0.00005 -0.00003 -0.00007 -0.00004 -0.00039 -0.00002 0.00016 0.00007 -0.00001 0.00003 -0.00010 -0.00003 0.00005 0.00006 0.00028 -0.00026 -0.00006 -0.00008 0.00005 -0.00005 -0.00007 0.00012 0.00006 -0.00001 -0.00004 0.00033 -0.00029 -0.00003 -0.00023 -0.00012 0.00035 -0.00014 0.00015 -0.00001 -0.00027 0.00042 -0.00015 -0.00025 0.00022 0.00003 -0.00005 0.00000 0.00005 -0.00017 -0.00020 0.00037 0.00074 0.00063 -0.00003 -0.00023 0.00090 0.00073 0.00065 0.00100 0.00082 0.00074 0.00093 0.00075 0.00067 0.00091 0.00090 0.00087 0.00086 0.00085 0.00083 0.00084 0.00084 0.00081 0.00413 0.00401 0.00449 0.00437 0.00448 0.00436 -0.00003 0.00047 0.00019 0.00068 0.00044 -0.00002 0.00025 -0.00021 -0.00040 -0.00013 -0.00089 -0.00063 -0.00046 -0.00038 0.00001 0.00008 0.00022 0.00019 -0.00005 -0.00008 0.00022 0.00025 0.00014 0.00017 3.71122 2.67856 2.69617 2.35621 2.91371 2.91531 2.08949 2.09037 2.86912 2.09527 2.09219 2.09091 2.09080 2.08766 2.67478 2.67140 2.67315 2.05960 2.66330 2.06686 2.66123 2.06670 2.66718 2.06609 2.18547 1.95060 1.90685 1.90732 1.92396 1.92180 1.85055 1.97412 1.93202 1.94128 1.88129 1.88871 1.84043 1.94277 1.94340 1.93637 1.87968 1.87927 1.87948 2.17163 1.89711 2.21444 2.19698 1.97407 2.11213 2.07279 2.10953 2.10086 2.09478 2.07930 2.10911 2.09411 2.08550 2.10358 2.07578 2.09911 2.10830 2.08469 2.08172 2.11678 -0.00912 3.12902 0.01719 -3.12779 3.12588 1.01255 -1.02751 0.99187 -1.12147 3.12167 -1.02570 -3.13903 1.10410 -1.05110 1.04657 3.13967 1.07308 -3.11243 -1.01933 3.10881 -1.07670 1.01639 3.04801 -0.09714 -1.09339 2.04465 0.88904 -2.25611 3.13818 -0.00271 0.00023 -3.14067 -3.13851 0.00221 -0.00012 3.14060 -0.00029 3.14153 3.14062 -0.00076 0.00008 3.14129 -3.14063 0.00058 -3.14136 0.00025 0.00001 -3.14157 3.14146 -0.00014 0.00026 -3.14135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000046 0.009350 0.002593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.713687e-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 R24 1 2 2 3 4 4 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 7 8 7 5 6 14 15 7 16 17 18 19 20 9 10 11 21 12 22 13 23 13 24 1.9639 1.4172 1.4267 1.2468 1.5418 1.5426 1.1057 1.1062 1.5182 1.1088 1.1071 1.1065 1.1064 1.1047 1.4154 1.4138 1.4147 1.09 1.4093 1.0938 1.4083 1.0937 1.4116 1.0933 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 18 18 19 2 2 3 2 2 9 8 8 11 8 8 12 9 9 13 10 10 13 1 1 11 2 4 4 4 4 4 4 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 8 6 14 15 14 15 15 7 16 17 16 17 17 18 19 20 19 20 20 3 5 5 9 10 10 11 21 21 12 22 22 13 23 23 13 24 24 11 12 12 125.209 111.7573 109.2554 109.2796 110.2407 110.1129 106.0256 113.1053 110.6802 111.2419 107.7933 108.22 105.4458 111.3154 111.3526 110.9391 107.6942 107.6747 107.6886 124.4063 108.713 126.8803 125.8906 113.1129 120.9963 118.7703 120.8589 120.3708 120.0375 119.1109 120.8515 119.9983 119.4775 120.5242 118.9363 120.27 120.7937 119.4537 119.285 121.2613 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 16 16 17 17 2 2 10 10 2 2 9 9 8 8 21 21 8 8 22 22 9 9 23 23 10 10 24 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 7 7 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 5 9 10 7 16 17 7 16 17 7 16 17 18 19 20 18 19 20 18 19 20 2 3 2 3 2 3 11 21 11 21 12 22 12 22 13 23 13 23 13 24 13 24 1 12 1 12 1 11 1 -0.5654 179.2437 0.9869 -179.1958 179.0482 57.973 -58.9087 56.7727 -64.3025 178.8158 -58.8213 -179.8964 63.2219 -60.2756 59.9127 179.8397 61.4336 -178.3781 -58.451 178.0733 -61.7385 58.1886 174.4016 -5.7953 -62.9036 116.8994 50.6817 -129.5153 179.8063 -0.1823 0.0023 -179.9863 -179.8485 0.1279 -0.0212 179.9553 0.0064 180.0038 179.9951 -0.0075 0.0308 180.0044 -179.9453 0.0284 -179.9988 0.0037 0.0039 -179.9937 179.9801 -0.0223 0.0066 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.00979999999987 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5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21241 0.79257 0.97143 1.37904 1.32520 0.18642 0.52795 0.51410 0.00897 0.02838 0.01813 1.13233 0.85929 0.94711 0.90469 1.00941 1.28317 1.16157 0.15713 0.47349 0.35026 1.13251 0.85914 0.97825 0.84476 1.30918 1.00600 1.07541 0.40398 0.36318 0.21205 1.17424 0.81431 0.72567 0.58653 0.85740 0.93829 0.88558 0.03067 0.22104 0.11235 1.17421 0.81415 0.72813 0.62860 0.85363 0.93825 0.91303 0.07474 0.21869 0.14844 1.17421 0.81435 0.72587 0.67341 0.88430 0.92338 0.91823 0.14270 0.21718 0.21284 1.17463 0.81392 0.80753 0.25130 0.89644 0.71609 0.83648 0.08006 0.16370 0.07245 1.17434 0.81393 0.77561 0.28244 0.76873 0.97673 0.83642 -0.05840 -0.15777 0.16742 1.17432 0.81404 0.75507 0.51605 0.91885 0.94139 0.78929 0.07566 0.14372 0.22065 1.17432 0.81404 0.75506 0.51606 0.91862 0.94199 0.78892 0.07450 0.14613 0.21926 1.17436 0.81407 0.75631 0.50224 0.91133 0.93819 0.78184 -0.01627 0.08216 0.19457 1.17436 0.81407 0.75632 0.50216 0.91175 0.93747 0.78226 -0.01439 0.07806 0.19671 1.17443 0.81402 0.74625 0.66441 0.79366 0.95564 0.82661 -0.04110 0.08482 0.24718 0.51679 0.26337 0.51661 0.26356 0.51118 0.24815 0.51117 0.24943 0.51547 0.27545 0.51544 0.27546 0.51512 0.25880 0.51476 0.22732 0.51470 0.22746 0.51584 0.23132 0.51585 0.23131 -1.8403 -0.0280 1.6206 2.4523 -84.4010 -76.5046 -93.3216 0.0112 -1.5460 0.2035 0.3414 8.2378 -8.5792 0.0112 -1.5460 0.2035 -148.2051 -0.9763 21.4205 -25.7837 -0.5840 4.4877 -37.1815 -0.1303 9.3165 0.2201 -5873.5471 -314.5485 -318.5669 -1.5792 94.0055 -1.9133 0.9228 100.9144 0.3702 -995.4091 -1043.0013 -112.7937 0.3731 28.3829 -1.0811 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.00979999999987 AuxInfo=1/0/N:6,4,5,11,12,9,10,13,8,7,1,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24BrOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s3s5;s2;s8;s8;s9;s10;s1s11s12;s4;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.183311 0.000000 7.146617 2.357949 0.000000 9.730220 3.774590 2.904701 0.000000 8.527806 2.386245 2.476226 1.541789 0.000000 11.062796 4.938065 4.431396 1.542625 2.553437 0.000000 7.182136 1.417208 1.246811 2.553300 1.518241 3.917215 0.000000 4.763999 1.426692 2.947509 5.056785 3.770233 6.316521 2.524965 0.000000 4.255597 2.531067 2.891149 5.564685 4.548748 6.986377 3.073628 1.415369 0.000000 4.243679 2.370224 4.329656 6.142546 4.712692 7.243250 3.725060 1.413829 2.462363 0.000000 2.925812 3.786862 4.264240 6.979053 5.938085 8.396975 4.481228 2.435547 1.414653 2.824478 0.000000 2.926073 3.686597 5.346120 7.447153 6.065391 8.610660 4.952677 2.445390 2.848191 1.409329 2.457485 0.000000 1.963941 4.220308 5.301990 7.790737 6.565489 9.104103 5.239407 2.800060 2.444727 2.429811 1.408296 1.411614 0.000000 9.780888 4.099724 2.785894 1.105726 2.173513 2.186907 2.775490 5.251559 5.568507 6.433886 6.961643 7.670213 7.880838 0.000000 9.746240 4.053588 2.876700 1.106229 2.174199 2.185650 2.791915 5.214149 5.567112 6.367597 6.954151 7.609088 7.845256 1.766843 0.000000 8.694562 2.640005 3.138449 2.194093 1.108814 2.797927 2.136209 3.999812 4.906059 4.767174 6.240882 6.133400 6.747310 2.550990 3.101055 0.000000 8.635096 2.548913 3.203316 2.199936 1.107125 2.813259 2.140535 3.930595 4.883646 4.659276 6.211463 6.038054 6.685338 3.103737 2.551833 1.763258 0.000000 11.246322 5.117885 4.862446 2.201127 2.825117 1.106498 4.236571 6.508728 7.270122 7.337198 8.661720 8.717052 9.290032 2.555940 3.112662 2.615454 3.177498 0.000000 11.212315 5.076968 4.914279 2.201541 2.822783 1.106424 4.244975 6.474728 7.266278 7.274309 8.652722 8.658616 9.255987 3.113702 2.556748 3.156522 2.630346 1.786814 0.000000 11.919502 5.883231 5.035209 2.195015 3.516320 1.104701 4.739339 7.218021 7.758434 8.225677 9.172488 9.569030 9.974496 2.530396 2.527040 3.815804 3.828412 1.785201 1.785299 0.000000 5.104562 2.819431 2.216387 5.087670 4.338550 6.588383 2.822758 2.184916 1.089960 3.451933 2.179087 3.938150 3.434206 4.965167 4.998862 4.814224 4.828798 6.949433 6.971783 7.244277 0.000000 5.108600 2.531226 4.800479 6.120362 4.605346 7.029298 3.946152 2.167912 3.443634 1.093754 3.918024 2.182538 3.430369 6.528612 6.441195 4.528674 4.386747 7.040614 6.954076 8.072359 4.343523 0.000000 3.028483 4.692043 4.719374 7.567995 6.680113 9.045340 5.175789 3.427290 2.172560 3.918145 1.093669 3.447799 2.178064 7.451220 7.463496 7.038378 7.030183 9.356934 9.364347 9.738609 2.503933 5.011686 0.000000 3.032391 4.546166 6.376542 8.318025 6.877040 9.391530 5.885421 3.438067 3.941526 2.176012 3.448803 1.093337 2.183640 8.592916 8.517721 6.866335 6.754598 9.444624 9.371079 10.389562 5.031486 2.521353 4.352025 0.000000 3.1675629 0.1568033 0.1498433 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 24822 LenC2= 4523 LenP2D= 15207. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 8.01D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 149 149 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -550.487357630755 -550.450124557377 0.037233073377 -550.655935935938 -0.205811378561 -550.643237987513 0.012697948425 -550.751067707912 -0.107829720399 -550.781057391192 -0.029989683280 -550.781364076992 -0.000306685800 -550.781531648095 -0.000167571102 -550.781545904107 -0.000014256012 -550.781546782556 -0.000000878449 -550.781546847309 -0.000000064753 -550.781546854828 -0.000000007519 -550.781546855218 -0.000000000389 -550.781546855232 -0.000000000014 -550.781546855238 -0.000000000006 -550.781546855 15 5.400499955305e+02 -2.711117530016e+03 9.042661077828e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=71318587. IVT= 90661 IEndB= 90661 NGot= 402653184 MDV= 333160653 LenX= 333160653 LenY= 333136803 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.24029946e-01 -1.10297381e-02 6.37599731e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.025070431 0.000207231 -0.007491212 -0.005704012 -0.000096623 0.007162111 0.017193178 0.000452836 -0.027099581 -0.000373127 0.000136619 -0.002251643 0.000347208 0.000641702 -0.010372371 -0.003903699 -0.000149649 -0.000401211 -0.039795353 -0.000684275 0.020660131 -0.001197169 -0.000120695 0.008054683 0.006972965 0.016185903 -0.000673225 0.007041818 -0.016268814 -0.001086892 0.005930356 0.014320359 -0.000969972 0.006033858 -0.014297039 -0.001383035 -0.010183694 0.000029610 0.002967694 0.002564810 -0.003768380 -0.004362483 0.002920454 0.003726532 -0.004074065 -0.000491531 -0.002991581 0.007836384 -0.000411452 0.002480295 0.008105903 -0.002781742 -0.005468141 0.004710962 -0.002499507 0.005460072 0.004783756 -0.006056585 0.000135568 -0.003658758 -0.004090162 0.004027575 0.000961645 -0.004003522 -0.003990010 0.000829138 0.003692482 0.003599806 -0.001074449 0.003723996 -0.003568902 -0.001173510 0.039795353 0.008928949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -550.795982495766 -550.796016280230 -0.000033784465 -550.796014834815 0.000001445415 -550.796016535323 -0.000001700507 -550.796016558992 -0.000000023669 -550.796016571431 -0.000000012439 -550.796016572540 -0.000000001109 -550.796016572558 -0.000000000019 -550.796016572571 -0.000000000013 -550.796016573 9 5.392309271134e+02 -2.672155654871e+03 8.852561321811e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=71318587. IVT= 90661 IEndB= 90661 NGot= 402653184 MDV= 333160653 LenX= 333160653 LenY= 333136803 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= 11781 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 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 -18.828541 -18.779316 -10.047820 -9.987638 -9.969197 -9.931943 -9.930085 -9.928451 -9.924476 -9.923395 -9.904512 -9.891786 -1.026773 -0.957739 -0.808918 -0.757803 -0.735010 -0.701805 -0.690661 -0.649984 -0.595441 -0.572928 -0.541525 -0.521387 -0.461236 -0.452931 -0.444869 -0.438011 -0.413961 -0.409510 -0.402852 -0.398032 -0.374192 -0.364218 -0.349217 -0.341211 -0.338627 -0.327604 -0.315144 -0.313431 -0.307635 -0.296740 -0.268667 -0.258058 -0.248175 -0.242031 -0.216329 -0.073121 -0.058679 -0.050003 -0.037671 0.042663 0.050001 0.050724 0.057398 0.077396 0.085918 0.095167 0.109552 0.118386 0.137404 0.140181 0.145925 0.150497 0.157604 0.169376 0.169926 0.178437 0.194890 0.200564 0.210873 0.217164 0.229525 0.230395 0.245854 0.257612 0.270776 0.277920 0.283966 0.287808 0.301436 0.313737 0.323834 0.325955 0.335284 0.338891 0.349509 0.357074 0.366972 0.367973 0.386266 0.391120 0.398139 0.400642 0.404663 0.413051 0.428831 0.445645 0.450745 0.459170 0.468425 0.477508 0.488467 0.511788 0.527751 0.576076 0.593298 0.603772 0.635969 0.655305 0.700180 0.706126 0.720381 0.739802 0.797779 0.809266 0.846118 0.886507 0.893525 0.916083 0.936315 0.943330 0.949880 0.992155 1.003457 1.034821 1.039519 1.064261 1.086969 1.091017 1.111132 1.156686 1.197651 1.242724 1.258433 1.334794 1.409693 1.452368 1.649086 1.716276 7.436670 22.259145 22.384335 22.492157 22.538047 22.549909 22.602264 22.623007 22.651567 22.670514 22.751344 41.495883 41.525738 29.114892 29.116619 15.957612 15.957460 15.957431 15.955183 15.954912 15.954454 15.954495 15.955837 15.958821 15.957673 2.513070 2.806562 1.416957 1.034909 1.354119 1.617370 1.527698 1.531663 1.673159 1.518535 1.413305 1.440734 1.535357 1.412892 1.106855 1.491827 1.568613 1.692658 1.268474 1.199422 1.184022 1.070539 1.584021 1.200976 1.435760 1.456916 1.693755 1.719201 1.386211 1.065076 1.186776 0.762939 1.145364 2.435782 1.368557 1.939892 1.393635 1.432846 1.915421 0.286978 2.324890 0.304761 0.460623 1.122768 1.699332 1.061984 1.610110 1.148480 1.463655 1.210362 1.608257 1.334567 1.196172 1.221456 1.029801 1.390148 1.178880 1.277217 1.400921 1.489690 1.611271 1.662580 1.237918 1.336638 1.181150 1.547042 1.240466 1.325683 1.451729 1.320858 1.458560 1.350915 1.824180 1.363111 1.717630 1.233475 1.566207 1.464067 2.206533 1.855386 2.206116 1.432929 1.641854 2.404124 2.069985 2.359056 1.291679 1.842614 1.162651 1.517063 2.921294 2.192775 2.134043 2.205742 3.443245 2.366192 1.976681 2.269950 2.325140 2.689946 2.200166 2.163275 2.444231 2.656077 2.871950 2.943517 2.726187 2.835202 3.049387 2.987911 3.005240 2.994558 3.017492 2.815672 2.693651 2.689071 2.612575 2.600794 2.651436 2.595814 2.639369 2.935808 2.697163 2.722889 2.972483 2.982921 5.032557 5.357513 3.348930 57.402629 57.405832 57.402079 57.409360 57.407871 57.390601 57.393831 57.373930 57.395138 57.381907 105.850211 105.840835 5.392309271134D+02 PT4921.400S 2017-06-29T15:10:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br O O C C C C C C C C C C H H H H H H H H H H H 0.035387 -0.278446 -0.184466 -0.346095 -0.491863 -0.686473 0.187397 0.420550 -0.349060 -0.348906 -0.138802 -0.138763 -0.265907 0.219845 0.219831 0.240672 0.239409 0.209075 0.209105 0.226082 0.257916 0.257844 0.252835 0.252835 0.00000 -9.93194 -9.93008 -9.92845 -9.92448 -9.92339 -9.90451 -9.89179 -1.02677 -0.95774 -0.80892 -0.75780 -0.73501 -0.70181 -0.69066 -0.64998 -0.59544 -0.57293 -0.54152 -0.52139 -0.46124 -0.45293 -0.44487 -0.43801 -0.41396 -0.40951 -0.40285 -0.39803 -0.37419 -0.36422 -0.34922 -0.34121 -0.33863 -0.32760 -0.31514 -0.31343 -0.30764 -0.29674 -0.26867 -0.25806 -0.24817 -0.24203 -0.21633 -0.07312 -0.05868 -0.05000 -0.03767 0.04266 0.05000 0.05072 0.05740 0.07740 0.08592 0.09517 0.10955 0.11839 0.13740 0.14018 0.14593 0.15050 0.15760 0.16938 0.16993 0.17844 0.19489 0.20056 0.21087 0.21716 0.22953 0.23039 0.24585 0.25761 0.27078 0.27792 0.28397 0.28781 0.30144 0.31374 0.32383 0.32595 0.33528 0.33889 0.34951 0.35707 0.36697 0.36797 0.38627 0.39112 0.39814 0.40064 0.40466 0.41305 0.42883 0.44564 0.45074 0.45917 0.46843 0.47751 0.48847 0.51179 0.52775 0.57608 0.59330 0.60377 0.63597 0.65530 0.70018 0.70613 0.72038 0.73980 0.79778 0.80927 0.84612 0.88651 0.89352 0.91608 0.93631 0.94333 0.94988 0.99215 1.00346 1.03482 1.03952 1.06426 1.08697 1.09102 1.11113 1.15669 1.19765 1.24272 1.25843 1.33479 1.40969 1.45237 1.64909 1.71628 7.43667 22.25914 22.38433 22.49216 22.53805 22.54991 22.60226 22.62301 22.65157 22.67051 22.75134 41.49588 41.52574 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 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 -18.82854 -18.77932 -10.04782 -9.98764 -9.96920 -9.93194 -9.93008 -9.92845 -9.92448 -9.92339 -9.90451 -9.89179 -1.02677 -0.95774 -0.80892 -0.75780 -0.73501 -0.70181 -0.69066 -0.64998 -0.59544 -0.57293 -0.54152 -0.52139 -0.46124 -0.45293 -0.44487 -0.43801 -0.41396 -0.40951 -0.40285 -0.39803 -0.37419 -0.36422 -0.34922 -0.34121 -0.33863 -0.32760 -0.31514 -0.31343 -0.30764 -0.29674 -0.26867 -0.25806 -0.24817 -0.24203 -0.21633 -0.07312 -0.05868 -0.05000 -0.03767 0.04266 0.05000 0.05072 0.05740 0.07740 0.08592 0.09517 0.10955 0.11839 0.13740 0.14018 0.14593 0.15050 0.15760 0.16938 0.16993 0.17844 0.19489 0.20056 0.21087 0.21716 0.22953 0.23039 0.24585 0.25761 0.27078 0.27792 0.28397 0.28781 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0.01237 -0.03744 0.01495 0.03741 0.03445 0.02098 0.00521 0.05828 0.01754 0.00844 0.03007 -0.12451 -0.07148 0.00624 -0.00245 0.00701 0.06534 -0.00174 -0.03881 -0.00254 -0.00571 -0.00877 -0.07038 -0.02436 0.00034 0.01256 -0.00547 -0.02816 0.06644 -0.07462 0.00823 -0.05877 -0.00517 0.03907 -0.10990 -0.02735 -0.00871 0.08595 0.03364 0.02723 -0.01218 0.00734 0.09924 -0.00850 -0.00674 -0.00108 -0.00353 -0.03686 -0.08177 0.00220 0.06099 -0.13511 0.01746 0.03908 0.00065 0.02754 -0.00132 -0.02571 -0.00354 0.00547 0.06362 -0.17591 0.10970 -0.03256 0.18949 -0.23862 0.08916 -0.06926 -0.06754 -0.04382 0.01257 -0.01812 0.00595 -0.01670 -1.02676 0.42047 0.61131 0.16381 -0.28513 0.72597 0.35061 -0.06337 0.02044 0.10106 0.02233 -0.00047 -0.01112 -0.00224 0.00861 0.00061 0.00002 0.00000 0.00191 -0.01593 0.00038 0.00050 0.00067 0.00010 0.00087 -0.00091 0.00297 0.00162 -0.00061 0.00167 -0.00059 0.00037 0.00031 0.00019 -0.00435 0.00038 -0.00127 -0.00839 -0.00082 0.00879 0.00053 0.00303 0.00358 0.00530 0.00663 -0.01721 -0.01639 -0.02812 0.00058 0.01774 0.03940 0.06690 0.00106 0.13312 0.00474 -0.00156 0.02943 0.01728 0.11822 -0.09425 -0.00275 0.01265 -0.00323 -0.00187 0.00053 -0.02130 -0.00060 -0.04274 -0.00029 -0.00011 0.00015 -0.15101 -0.00072 -0.27626 0.21861 -0.00090 -0.01724 -0.02951 -0.00125 0.13294 -0.44387 0.15548 0.18259 -0.07951 -0.09579 -0.01074 0.80276 0.26521 0.13068 0.15343 -1.02463 -0.40338 0.21140 0.09518 0.40815 0.02571 -0.00159 -0.48868 -0.02267 0.03852 -0.13188 -1.02126 -0.40271 0.01202 0.02039 0.04718 -1.18595 0.65301 -1.71230 0.31818 0.61141 0.05360 0.81090 -1.32597 -0.70756 -0.19221 0.53713 0.93662 0.20943 0.29902 -0.04612 0.42359 -0.05493 -0.03030 -0.03852 -0.22710 -1.01349 -1.83208 -1.85401 1.88323 -1.31182 0.70861 -0.47040 0.00680 0.52328 -0.92059 -1.07614 -0.19138 -0.37589 -0.11761 0.07363 0.28441 0.40416 -0.60179 1.22814 -1.35408 0.08522 1.10112 0.56702 -0.44076 0.45391 0.28545 0.13250 2.95867 -1.03374 -1.59741 -0.57119 0.95713 -2.58939 -1.30125 0.08201 -0.46015 -0.83023 -0.07260 -0.03694 0.10761 0.03252 -0.11580 -0.03212 -0.00381 -0.00311 -0.01687 0.07735 -0.03290 -0.02949 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21417 0.78429 0.93115 1.36563 1.36245 0.17705 0.54506 0.55200 0.00721 0.02613 0.02373 1.13233 0.85934 0.94641 0.89546 0.98976 1.22031 1.22824 0.16807 0.41058 0.43742 1.13253 0.85915 0.97756 0.85723 1.31290 1.04000 1.02576 0.42659 0.26733 0.31905 1.17428 0.81433 0.72451 0.60478 0.84082 0.89520 0.92357 0.03809 0.13866 0.18525 1.17425 0.81416 0.72679 0.64854 0.84707 0.91089 0.92791 0.06320 0.17129 0.20276 1.17425 0.81438 0.72421 0.68824 0.87998 0.90875 0.91444 0.15589 0.20803 0.21428 1.17471 0.81389 0.80899 0.27752 0.86494 0.79437 0.75255 0.06491 0.09707 0.13290 1.17446 0.81406 0.77442 0.31175 0.73435 0.91750 0.87645 -0.06889 -0.00053 0.09875 1.17436 0.81410 0.75419 0.53611 0.92378 0.87677 0.82447 0.02500 0.16963 0.20675 1.17436 0.81409 0.75274 0.55224 0.91482 0.87934 0.82818 0.06088 0.19430 0.21597 1.17439 0.81407 0.75534 0.53530 0.91075 0.87853 0.82302 -0.05030 0.14064 0.17859 1.17439 0.81412 0.75664 0.51329 0.91922 0.87210 0.82246 -0.00712 0.11495 0.17054 1.17453 0.81403 0.74818 0.66656 0.75625 0.90306 0.86573 -0.01451 0.12248 0.19439 0.51219 0.26690 0.51249 0.27116 0.50492 0.25007 0.50577 0.24858 0.51052 0.28036 0.51063 0.27988 0.51066 0.26388 0.50502 0.18592 0.51056 0.22586 0.51160 0.23613 0.51193 0.23341 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br O O C C C C C C C C C C H H H H H H H H H H H 0.011136 -0.287934 -0.218094 -0.339505 -0.486875 -0.682451 0.218159 0.367691 -0.305159 -0.386919 -0.160336 -0.150593 -0.230691 0.220910 0.216351 0.245007 0.245646 0.209122 0.209496 0.225460 0.309059 0.263579 0.252277 0.254662 0.00000 -9.99563429e-01 -5.70646695e-01 3.91222447e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5406 -1.4504 0.9944 3.0899 -85.6767 -85.1632 -86.6739 1.7895 -1.2973 -2.0384 0.1612 0.6747 -0.8360 1.7895 -1.2973 -2.0384 -193.9548 -21.4701 1.6537 -30.7888 -9.7529 2.3002 -41.4026 -9.3288 4.1958 -16.5537 -6554.1523 -367.6228 -254.0941 16.7125 -58.6664 45.5332 80.9224 -78.9351 87.9823 -1143.6642 -1141.8136 -95.5920 4.4400 -23.8674 14.1787 0 -550.7960166 9.025E-9 7.394E-5 0.1198761,0.5016439,-0.62152,1.3304568,-0.9645058,-1.5154703 C01 [X(C10H11Br1O2)] -0.9995634 -0.5706467 0.3912224 @ -0.000010514 0.000010079 0.000003894 -0.000122776 -0.000166956 0.000029383 -0.000030337 0.000068127 -0.000046253 0.000020978 0.000061534 -0.000003158 0.000061443 -0.000132097 -0.000031724 0.000002620 -0.000022683 0.000010780 -0.000111732 0.000030689 0.000027418 0.000326448 -0.000045119 0.000096892 0.000049610 0.000053911 -0.000000314 -0.000248671 0.000093002 -0.000079130 -0.000014004 0.000013411 -0.000041755 0.000152042 0.000138608 -0.000071203 -0.000116559 -0.000133016 0.000040214 -0.000011778 -0.000011551 0.000013664 -0.000025175 -0.000028161 0.000008029 0.000037804 0.000028586 0.000013614 -0.000027132 0.000069750 0.000018752 0.000003936 0.000011653 0.000000381 -0.000001740 0.000015705 -0.000000419 -0.000006275 -0.000004036 0.000000433 0.000046060 -0.000043294 0.000018166 0.000034478 -0.000004657 -0.000020639 0.000005951 -0.000019018 0.000020465 -0.000014677 0.000015532 -0.000007493 232.00979999999987 AuxInfo=1/0/N:6,4,5,11,12,9,10,13,8,7,1,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24BrOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s3s5;s2;s8;s8;s9;s10;s1s11s12;s4;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000096107 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H11BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.00979999999987 0 1 AuxInfo=1/0/N:6,4,5,11,12,9,10,13,8,7,1,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24BrOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s3s5;s2;s8;s8;s9;s10;s1s11s12;s4;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31152.inp" -scrdir="/scratch/" chk=000096107-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000096107 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000416 0.000087 0.107601 0.034718 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.472460e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 696.8725823633 153 351 153 47 47 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.00979999999987 AuxInfo=1/0/N:6,4,5,11,12,9,10,13,8,7,1,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24BrOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s3s5;s2;s8;s8;s9;s10;s1s11s12;s4;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.183311 0.000000 7.146617 2.357949 0.000000 9.730220 3.774589 2.904701 0.000000 8.527805 2.386244 2.476227 1.541789 0.000000 11.062796 4.938065 4.431396 1.542625 2.553437 0.000000 7.182136 1.417208 1.246811 2.553300 1.518241 3.917215 0.000000 4.763999 1.426692 2.947508 5.056785 3.770232 6.316521 2.524964 0.000000 4.255597 2.531068 2.891149 5.564685 4.548748 6.986378 3.073628 1.415370 0.000000 4.243679 2.370225 4.329656 6.142546 4.712692 7.243251 3.725060 1.413829 2.462364 0.000000 2.925812 3.786862 4.264240 6.979053 5.938085 8.396975 4.481227 2.435547 1.414653 2.824478 0.000000 2.926074 3.686597 5.346119 7.447153 6.065390 8.610660 4.952676 2.445390 2.848190 1.409329 2.457485 0.000000 1.963941 4.220308 5.301990 7.790737 6.565489 9.104103 5.239406 2.800060 2.444726 2.429810 1.408297 1.411613 0.000000 9.780888 4.099724 2.785895 1.105726 2.173514 2.186907 2.775491 5.251559 5.568508 6.433887 6.961643 7.670213 7.880838 0.000000 9.746239 4.053588 2.876699 1.106229 2.174199 2.185650 2.791915 5.214149 5.567112 6.367597 6.954150 7.609087 7.845256 1.766843 0.000000 8.694562 2.640005 3.138449 2.194092 1.108813 2.797927 2.136209 3.999812 4.906060 4.767175 6.240883 6.133400 6.747310 2.550990 3.101054 0.000000 8.635096 2.548912 3.203316 2.199936 1.107125 2.813259 2.140536 3.930595 4.883646 4.659276 6.211463 6.038053 6.685337 3.103738 2.551834 1.763257 0.000000 11.246323 5.117885 4.862447 2.201127 2.825118 1.106498 4.236572 6.508728 7.270122 7.337199 8.661721 8.717052 9.290033 2.555941 3.112663 2.615454 3.177499 0.000000 11.212315 5.076968 4.914280 2.201541 2.822784 1.106425 4.244976 6.474728 7.266279 7.274309 8.652722 8.658616 9.255987 3.113702 2.556749 3.156522 2.630347 1.786815 0.000000 11.919501 5.883230 5.035209 2.195014 3.516320 1.104700 4.739339 7.218021 7.758434 8.225677 9.172488 9.569030 9.974495 2.530396 2.527040 3.815803 3.828413 1.785201 1.785300 0.000000 5.104562 2.819431 2.216386 5.087670 4.338550 6.588383 2.822757 2.184916 1.089960 3.451934 2.179087 3.938150 3.434207 4.965167 4.998861 4.814224 4.828798 6.949434 6.971783 7.244276 0.000000 5.108600 2.531226 4.800479 6.120362 4.605346 7.029298 3.946151 2.167912 3.443634 1.093753 3.918024 2.182538 3.430369 6.528612 6.441195 4.528674 4.386746 7.040614 6.954076 8.072359 4.343523 0.000000 3.028483 4.692042 4.719374 7.567994 6.680112 9.045339 5.175788 3.427289 2.172559 3.918144 1.093668 3.447798 2.178064 7.451220 7.463495 7.038378 7.030182 9.356934 9.364347 9.738608 2.503933 5.011685 0.000000 3.032391 4.546166 6.376541 8.318025 6.877039 9.391530 5.885421 3.438067 3.941525 2.176011 3.448803 1.093336 2.183639 8.592916 8.517721 6.866334 6.754597 9.444624 9.371078 10.389561 5.031485 2.521353 4.352024 0.000000 C10H11BrO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.00979999999987 AuxInfo=1/0/N:6,4,5,11,12,9,10,13,8,7,1,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24BrOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s3s5;s2;s8;s8;s9;s10;s1s11s12;s4;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.1675624 0.1568033 0.1498433 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= 24822 LenC2= 4523 LenP2D= 15207. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 8.01D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -550.518132895138 -550.449399880348 0.068733014790 -550.671198088670 -0.221798208323 -550.683294713269 -0.012096624599 -550.783404709887 -0.100109996618 -550.795210055327 -0.011805345441 -550.795885958057 -0.000675902730 -550.796012630248 -0.000126672191 -550.796020940801 -0.000008310553 -550.796021567599 -0.000000626797 -550.796021617305 -0.000000049706 -550.796021628623 -0.000000011319 -550.796021629501 -0.000000000877 -550.796021629667 -0.000000000166 -550.796021629666 0.000000000000 -550.796021630 15 5.392310409470e+02 -2.672155924365e+03 8.852562794246e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=71318839. IVT= 90913 IEndB= 90913 NGot= 402653184 MDV= 333160401 LenX= 333160401 LenY= 333136551 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652787 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=71235241. 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 73 vectors produced by pass 0 Test12= 6.64D-15 1.33D-09 XBig12= 3.47D+02 1.19D+01. AX will form 73 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.64D-15 1.33D-09 XBig12= 9.33D+01 2.38D+00. 72 vectors produced by pass 2 Test12= 6.64D-15 1.33D-09 XBig12= 8.13D-01 2.03D-01. 72 vectors produced by pass 3 Test12= 6.64D-15 1.33D-09 XBig12= 1.04D-03 5.00D-03. 50 vectors produced by pass 4 Test12= 6.64D-15 1.33D-09 XBig12= 1.29D-07 6.28D-05. 8 vectors produced by pass 5 Test12= 6.64D-15 1.33D-09 XBig12= 1.08D-11 3.87D-07. 2 vectors produced by pass 6 Test12= 6.64D-15 1.33D-09 XBig12= 1.05D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 349 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.387 -0.386 116.017 -0.567 0.049 63.019 330.273 2.327 248.757 -1.453 -0.319 96.940 (Enter /mnt/data/applications/G09/g09/l716.exe) PT817.400S 2017-06-29T15:14:36.000+02:00 -18.82853 -18.77930 -10.04780 -9.98764 -9.96920 -9.93194 -9.93009 -9.92845 -9.92448 -9.92339 -9.90451 -9.89178 -1.02677 -0.95773 -0.80892 -0.75780 -0.73501 -0.70181 -0.69066 -0.64998 -0.59544 -0.57293 -0.54152 -0.52139 -0.46123 -0.45293 -0.44486 -0.43801 -0.41396 -0.40951 -0.40284 -0.39803 -0.37419 -0.36422 -0.34921 -0.34121 -0.33863 -0.32760 -0.31514 -0.31343 -0.30763 -0.29674 -0.26867 -0.25807 -0.24818 -0.24202 -0.21633 -0.07312 -0.05868 -0.05000 -0.03767 0.04267 0.05001 0.05075 0.05739 0.07740 0.08592 0.09518 0.10955 0.11840 0.13740 0.14018 0.14593 0.15051 0.15761 0.16940 0.16994 0.17846 0.19491 0.20056 0.21091 0.21717 0.22953 0.23040 0.24591 0.25762 0.27078 0.27794 0.28396 0.28781 0.30144 0.31375 0.32389 0.32598 0.33529 0.33893 0.34954 0.35709 0.36698 0.36799 0.38628 0.39114 0.39815 0.40066 0.40469 0.41306 0.42888 0.44566 0.45077 0.45921 0.46842 0.47751 0.48848 0.51179 0.52778 0.57610 0.59331 0.60379 0.63595 0.65531 0.70019 0.70613 0.72038 0.73986 0.79768 0.80924 0.84611 0.88651 0.89351 0.91607 0.93632 0.94334 0.94987 0.99217 1.00347 1.03482 1.03952 1.06424 1.08697 1.09102 1.11114 1.15667 1.19765 1.24273 1.25843 1.33480 1.40968 1.45238 1.64913 1.71629 7.43664 22.25914 22.38435 22.49216 22.53805 22.54990 22.60226 22.62301 22.65157 22.67051 22.75134 41.49590 41.52575 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br O O C C C C C C C C C C H H H H H H H H H H H 0.011101 -0.288044 -0.218240 -0.339479 -0.486879 -0.682482 0.218521 0.367716 -0.305236 -0.386946 -0.160314 -0.150605 -0.230645 0.220909 0.216349 0.244994 0.245633 0.209127 0.209496 0.225461 0.309042 0.263594 0.252268 0.254660 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O O C C C C C C C C C C 0.011101 -0.288044 -0.218240 0.097778 0.003749 -0.038397 0.218521 0.367716 0.003806 -0.123353 0.091953 0.104055 -0.230645 0.00000 -9.85540982e-01 7.11615018e-01 4.10318620e-03 2.21387450e+02 -3.85962528e-01 1.16017256e+02 -5.66972306e-01 4.85686914e-02 6.30189456e+01 -5.0534 -1.1451 -0.0005 -0.0004 -0.0002 4.7340 16.4848 30.0506 35.9771 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1292 30.0264 35.9294 68.7384 84.5918 139.6759 161.5623 198.7735 227.6269 260.1376 322.6961 326.0045 354.8566 382.1745 412.0525 501.9976 535.7459 601.5989 615.1041 698.0213 701.9722 735.0776 764.0737 824.0968 839.5396 865.5841 872.7907 925.7311 955.8427 976.4922 990.7912 1049.9253 1057.4842 1085.6230 1100.7571 1109.4404 1123.0274 1155.9816 1193.1805 1219.0305 1283.8384 1287.2949 1289.3529 1358.6781 1365.6947 1393.3692 1393.9392 1436.9694 1461.2058 1473.2934 1479.3311 1485.8387 1576.0027 1594.1495 1655.4048 2975.0832 2985.5170 3003.9491 3030.6941 3051.7011 3078.3792 3079.2688 3161.1429 3166.2689 3181.0255 3212.3968 2.1320 3.0583 6.9081 4.8514 3.4023 5.9773 5.8230 8.2933 1.0756 5.2277 6.6501 5.2586 5.1757 4.4698 3.0017 2.8409 2.8271 7.9451 7.1495 6.5184 3.7742 1.1711 7.3242 1.2971 1.4419 1.3247 3.2554 2.5099 1.3408 1.3303 5.0903 2.4000 2.5056 3.1934 1.5826 1.3710 2.4405 2.0523 1.5995 1.3337 1.1901 1.2408 1.3397 1.7263 6.2908 1.2136 3.5032 1.0861 2.2865 1.0539 1.0421 1.0788 7.2501 6.9574 10.1784 1.0362 1.0618 1.0608 1.0972 1.1004 1.1021 1.0989 1.0887 1.0918 1.0975 1.0946 0.0003 0.0016 0.0053 0.0135 0.0143 0.0687 0.0896 0.1931 0.0328 0.2084 0.4080 0.3293 0.3840 0.3846 0.3003 0.4218 0.4781 1.6942 1.5938 1.8712 1.0958 0.3728 2.5193 0.5190 0.5988 0.5848 1.4611 1.2673 0.7218 0.7474 2.9441 1.5588 1.6508 2.2175 1.1298 0.9943 1.8134 1.6158 1.3417 1.1677 1.1557 1.2114 1.3122 1.8776 6.9130 1.3883 4.0106 1.3213 2.8764 1.3478 1.3436 1.4033 10.6098 10.4173 16.4337 5.4037 5.5763 5.6398 5.9378 6.0379 6.1531 6.1392 6.4097 6.4488 6.5433 6.6554 0.0125 0.8094 0.6870 0.2094 1.1232 1.8084 0.7054 1.6149 0.0406 11.5907 3.1875 1.9684 3.2914 4.7657 0.0515 25.3031 0.3877 10.0392 0.7825 8.7865 0.0548 13.8425 17.5502 12.1941 76.5431 0.0179 3.4966 66.5054 2.1809 1.6846 95.6276 137.1045 34.0891 241.8726 11.7411 20.4821 221.9537 106.3945 104.4082 0.5513 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