Gaussian 09 GINC-KIMIK2025 CBGUSER 000104105 EM64L-G09RevD.01 29-Jul-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 667.5619000000005 0 1 AuxInfo=1/0/N:16,18,17,19,11,20,21,12,14,13,15,9,10,5,6,1,3,2,4,7,8/E:(1,2,3,4)(6,7)(8,9,10,11)(12,13)(14,15)(16,17,18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27BrBrBrBrBrBrOOC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s7;s8;s7s8;s1s9;s2s10;s3s9;s4s10;s12;s13;s14;s15;s5s16s18;s6s17s19;s11;s11;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29734.inp" -scrdir="/scratch/" chk=000104105.chk nprocshared=4 mem=7GB #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 000104105 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 79 79 79 79 79 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 16 16 17 17 18 18 19 19 12 13 14 15 20 21 9 11 10 11 12 14 13 15 22 23 16 17 18 19 20 24 21 25 20 26 21 27 1.8966 1.8966 1.8964 1.8964 1.8903 1.8901 1.3656 1.4341 1.3699 1.432 1.3949 1.395 1.3927 1.3928 1.0956 1.0953 1.3949 1.3949 1.3949 1.3949 1.3948 1.088 1.3948 1.0879 1.3948 1.0879 1.3949 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 9 10 7 7 12 8 8 13 7 7 7 8 8 22 1 1 9 2 2 10 3 3 9 4 4 10 12 12 20 13 13 21 14 14 20 15 15 21 5 5 16 6 6 17 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 11 12 14 14 13 15 15 8 22 23 22 23 23 9 16 16 10 17 17 9 18 18 10 19 19 20 24 24 21 25 25 20 26 26 21 27 27 16 18 18 17 19 19 117.0921 116.933 120.0022 119.9995 119.9982 119.8423 119.8459 120.3118 109.3686 109.7278 109.6355 109.8164 109.711 108.5672 121.3535 118.6503 119.9961 121.5104 118.6475 119.842 121.3539 118.6527 119.9934 121.5075 118.6587 119.8338 120.0082 120.1047 119.8871 120.0077 120.104 119.8883 120.0071 120.1116 119.8814 120.011 120.1106 119.8784 119.9747 120.0283 119.997 119.9751 120.0313 119.9936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 D58 11 11 9 9 9 11 11 10 10 10 7 7 14 14 7 7 12 12 8 8 15 15 8 8 13 13 1 1 9 9 2 2 10 10 3 3 9 9 4 4 10 10 12 12 24 24 13 13 25 25 14 14 26 26 15 15 27 27 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 11 11 11 10 10 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 12 14 8 22 23 13 15 7 22 23 1 16 1 16 3 18 3 18 2 17 2 17 4 19 4 19 20 24 20 24 21 25 21 25 20 26 20 26 21 27 21 27 5 18 5 18 6 19 6 19 5 16 5 16 6 17 6 17 89.9914 -89.9631 -178.8008 -58.2826 60.8674 90.0075 -89.963 178.738 58.2739 -60.9765 0.1226 -179.9629 -179.923 -0.0084 -0.0952 179.9586 179.9503 0.0042 0.1152 -179.9617 -179.9144 0.0087 -0.0804 179.9512 179.9492 -0.0192 179.9211 -0.0683 0.0042 -179.9851 179.9145 -0.0617 -0.0108 -179.987 -179.9434 0.0426 0.0042 179.9902 -179.9375 0.033 0.0319 -179.9977 179.9942 0.0042 -0.0165 179.9936 -179.9972 0.0234 -0.021 179.9997 -179.9984 -0.0084 0.0156 -179.9944 179.9867 -0.034 0.0161 179.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 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 27 27 27 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= 8778 NPrTT= 41985 LenC2= 7925 LenP2D= 25443. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 228 RedAO= T EigKep= 4.86D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01226 0.01276 0.02059 0.02114 0.02150 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02163 0.02166 0.02167 0.02174 0.02181 0.02249 0.02416 0.02819 0.08027 0.10414 0.11061 0.13881 0.15567 0.15998 0.16000 0.16000 0.16237 0.17574 0.18420 0.18423 0.18511 0.18663 0.18739 0.22398 0.23500 0.23503 0.23510 0.24091 0.24694 0.24882 0.24971 0.24985 0.24997 0.24997 0.25000 0.25000 0.25005 0.25200 0.32547 0.33796 0.34274 0.35044 0.35050 0.35055 0.35214 0.36505 0.40536 0.42519 0.42578 0.42767 0.42785 0.46369 0.46478 0.46491 0.46497 0.46594 0.46608 0.48133 0.49618 0.51333 0.56414 RFO step: Lambda=-7.21026768D-07. 1 2 3 0.00295175 0.00000279 0.00000000 0.00000156 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 D53 D54 D55 D56 D57 D58 3.68175 3.68176 3.68176 3.68171 3.69464 3.69466 2.65059 2.76161 2.65065 2.76155 2.68497 2.68482 2.68480 2.68496 2.09609 2.09601 2.66433 2.66432 2.66432 2.66433 2.66386 2.06359 2.66388 2.06360 2.66389 2.06360 2.66386 2.06359 2.00450 2.00444 2.11349 2.11305 2.05287 2.11302 2.11349 2.05291 1.79043 1.92756 1.92724 1.92760 1.92722 1.95705 2.08241 2.07356 2.12710 2.08228 2.07367 2.12713 2.08228 2.07366 2.12715 2.08242 2.07358 2.12707 2.06586 2.10345 2.11386 2.06585 2.10349 2.11384 2.06585 2.10349 2.11383 2.06587 2.10344 2.11387 2.07779 2.07789 2.12750 2.07790 2.07777 2.12750 1.61898 -1.61805 3.13808 -1.09053 1.08408 1.61810 -1.61890 -3.14077 1.08786 -1.08676 -0.07008 3.05518 -3.11942 0.00584 0.07056 -3.05529 3.11993 -0.00592 -0.07057 3.05532 -3.11997 0.00593 0.07000 -3.05523 3.11937 -0.00586 3.12591 -0.01127 0.00057 -3.13661 3.12639 -0.01094 0.00041 -3.13692 -3.12633 0.01098 -0.00041 3.13691 -3.12586 0.01130 -0.00055 3.13661 3.14003 -0.00732 -0.00601 3.12983 3.14009 -0.00725 -0.00580 3.13006 -3.14011 0.00724 0.00579 -3.13005 -3.14002 0.00731 0.00603 -3.12982 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 0.00018 -0.00002 0.00017 0.00000 0.00001 0.00013 0.00013 0.00002 0.00008 0.00010 0.00007 0.00008 0.00008 0.00007 0.00010 0.00005 0.00009 0.00005 0.00009 0.00005 0.00010 0.00005 0.00005 0.00006 -0.00015 0.00010 0.00005 0.00011 -0.00016 0.00005 0.00007 -0.00006 0.00005 -0.00006 0.00005 -0.00003 -0.00003 0.00006 -0.00004 0.00008 -0.00001 -0.00006 0.00008 -0.00001 -0.00007 -0.00003 0.00006 -0.00003 0.00006 -0.00003 -0.00003 0.00007 -0.00003 -0.00004 0.00007 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00004 0.00003 -0.00008 0.00003 0.00004 -0.00008 -0.00007 -0.00006 0.00008 0.00001 -0.00004 0.00006 0.00007 -0.00008 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00005 -0.00005 -0.00005 -0.00014 -0.00041 -0.00007 -0.00046 0.00002 0.00011 0.00010 0.00001 0.00014 0.00014 0.00001 0.00001 0.00000 0.00001 0.00004 0.00003 0.00004 0.00003 0.00004 0.00003 0.00003 0.00003 0.00044 0.00038 -0.00023 0.00018 0.00002 0.00017 -0.00025 0.00006 -0.00015 -0.00003 0.00032 -0.00001 0.00034 -0.00043 -0.00008 0.00012 -0.00003 0.00008 -0.00001 -0.00008 0.00006 -0.00001 -0.00005 -0.00006 0.00012 -0.00006 0.00007 -0.00005 -0.00002 0.00007 -0.00004 -0.00003 0.00007 -0.00004 -0.00003 0.00007 -0.00005 -0.00002 0.00004 0.00004 -0.00008 0.00003 0.00004 -0.00007 -0.00048 -0.00076 0.00120 0.00109 0.00074 0.00079 0.00052 -0.00111 -0.00099 -0.00067 -0.00033 -0.00023 -0.00007 0.00004 -0.00015 0.00029 -0.00044 0.00001 0.00017 -0.00026 0.00045 0.00001 0.00031 0.00020 0.00006 -0.00005 0.00010 0.00010 -0.00001 0.00000 -0.00036 -0.00026 0.00007 0.00017 0.00036 0.00026 -0.00008 -0.00018 -0.00010 -0.00010 0.00001 0.00001 0.00008 -0.00007 0.00007 -0.00008 0.00003 -0.00011 -0.00007 -0.00022 -0.00004 0.00011 0.00007 0.00022 -0.00007 0.00007 -0.00007 0.00008 -0.00022 -0.00026 -0.00030 -0.00019 -0.00028 -0.00029 0.00037 0.00031 0.00029 0.00039 0.00003 0.00004 0.00005 0.00004 0.00006 0.00009 0.00012 0.00015 0.00015 0.00012 0.00015 0.00009 0.00013 0.00010 0.00012 0.00010 0.00015 0.00009 -0.00023 -0.00014 -0.00007 -0.00011 0.00024 -0.00008 -0.00005 0.00019 0.00057 -0.00024 -0.00007 -0.00024 -0.00007 0.00007 0.00018 0.00003 -0.00020 0.00019 0.00002 -0.00020 0.00020 0.00004 -0.00023 0.00016 0.00001 -0.00017 0.00023 -0.00007 -0.00016 0.00025 -0.00009 -0.00015 0.00025 -0.00010 -0.00015 0.00022 -0.00006 -0.00016 0.00015 0.00014 -0.00028 0.00014 0.00016 -0.00029 -0.00139 -0.00067 -0.00046 -0.00054 -0.00066 0.00071 0.00137 0.00006 0.00014 0.00027 0.00041 0.00107 -0.00026 0.00040 -0.00041 -0.00101 0.00026 -0.00033 0.00038 0.00093 -0.00025 0.00030 -0.00038 -0.00100 0.00025 -0.00037 0.00034 0.00004 -0.00032 -0.00061 0.00037 0.00004 -0.00017 -0.00050 -0.00040 -0.00006 0.00020 0.00053 -0.00030 -0.00003 0.00031 0.00059 -0.00064 0.00018 -0.00034 0.00047 -0.00067 0.00011 -0.00034 0.00044 0.00070 -0.00012 0.00036 -0.00045 0.00060 -0.00018 0.00033 -0.00045 -0.00024 -0.00028 -0.00029 -0.00024 -0.00032 -0.00033 0.00023 -0.00010 0.00022 -0.00006 0.00004 0.00015 0.00015 0.00005 0.00020 0.00023 0.00013 0.00016 0.00015 0.00013 0.00019 0.00013 0.00017 0.00013 0.00016 0.00013 0.00019 0.00013 0.00021 0.00024 -0.00030 0.00008 0.00026 0.00009 -0.00030 0.00024 0.00042 -0.00027 0.00026 -0.00025 0.00028 -0.00036 0.00010 0.00015 -0.00023 0.00027 0.00001 -0.00027 0.00026 0.00003 -0.00029 0.00010 0.00013 -0.00022 0.00030 -0.00012 -0.00018 0.00032 -0.00013 -0.00019 0.00032 -0.00014 -0.00018 0.00030 -0.00011 -0.00018 0.00019 0.00017 -0.00036 0.00017 0.00019 -0.00036 -0.00186 -0.00143 0.00074 0.00055 0.00008 0.00150 0.00190 -0.00105 -0.00085 -0.00040 0.00008 0.00084 -0.00033 0.00043 -0.00056 -0.00071 -0.00018 -0.00032 0.00055 0.00067 0.00020 0.00031 -0.00007 -0.00080 0.00031 -0.00043 0.00043 0.00015 -0.00033 -0.00061 0.00001 -0.00021 -0.00011 -0.00033 -0.00003 0.00020 0.00012 0.00035 -0.00041 -0.00014 0.00032 0.00059 -0.00056 0.00011 -0.00028 0.00039 -0.00064 0.00000 -0.00042 0.00023 0.00066 0.00000 0.00043 -0.00024 0.00053 -0.00011 0.00027 -0.00038 3.68151 3.68149 3.68147 3.68147 3.69432 3.69432 2.65083 2.76151 2.65088 2.76148 2.68501 2.68497 2.68496 2.68501 2.09629 2.09624 2.66446 2.66448 2.66448 2.66447 2.66405 2.06372 2.66405 2.06373 2.66405 2.06373 2.66404 2.06372 2.00471 2.00469 2.11319 2.11313 2.05312 2.11311 2.11319 2.05315 1.79085 1.92729 1.92750 1.92735 1.92750 1.95669 2.08251 2.07370 2.12687 2.08255 2.07368 2.12685 2.08254 2.07369 2.12686 2.08252 2.07372 2.12685 2.06616 2.10333 2.11368 2.06617 2.10336 2.11365 2.06618 2.10335 2.11365 2.06617 2.10332 2.11368 2.07797 2.07806 2.12714 2.07807 2.07797 2.12714 1.61712 -1.61948 3.13882 -1.08998 1.08416 1.61960 -1.61701 3.14136 1.08701 -1.08717 -0.07000 3.05602 -3.11975 0.00627 0.07000 -3.05600 3.11975 -0.00625 -0.07002 3.05599 -3.11977 0.00624 0.06994 -3.05603 3.11968 -0.00629 3.12634 -0.01112 0.00024 -3.13722 3.12640 -0.01116 0.00031 -3.13725 -3.12637 0.01118 -0.00029 3.13725 -3.12627 0.01116 -0.00023 3.13720 3.13947 -0.00721 -0.00628 3.13022 3.13944 -0.00725 -0.00621 3.13028 -3.13944 0.00724 0.00622 -3.13028 -3.13948 0.00721 0.00630 -3.13019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000055 0.009291 0.002951 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.232268e-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 R25 R26 R27 R28 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 16 16 17 17 18 18 19 19 12 13 14 15 20 21 9 11 10 11 12 14 13 15 22 23 16 17 18 19 20 24 21 25 20 26 21 27 1.9483 1.9483 1.9483 1.9483 1.9551 1.9551 1.4026 1.4614 1.4027 1.4613 1.4208 1.4207 1.4207 1.4208 1.1092 1.1092 1.4099 1.4099 1.4099 1.4099 1.4097 1.092 1.4097 1.092 1.4097 1.092 1.4097 1.092 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 9 10 7 7 12 8 8 13 7 7 7 8 8 22 1 1 9 2 2 10 3 3 9 4 4 10 12 12 20 13 13 21 14 14 20 15 15 21 5 5 16 6 6 17 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 11 12 14 14 13 15 15 8 22 23 22 23 23 9 16 16 10 17 17 9 18 18 10 19 19 20 24 24 21 25 25 20 26 26 21 27 27 16 18 18 17 19 19 114.8495 114.8462 121.0943 121.0691 117.6206 121.0673 121.094 117.6228 102.5839 110.4413 110.4229 110.4433 110.4215 112.1309 119.3135 118.806 121.8741 119.306 118.8126 121.8755 119.3057 118.8118 121.8765 119.3137 118.8076 121.8722 118.3653 120.5188 121.1153 118.3646 120.5211 121.1138 118.3647 120.521 121.1138 118.3657 120.5181 121.1157 119.0483 119.0543 121.8966 119.0547 119.0475 121.8971 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 11 11 9 9 9 11 11 10 10 10 7 7 14 14 7 7 12 12 8 8 15 15 8 8 13 13 1 1 9 9 2 2 10 10 3 3 9 9 4 4 10 10 12 12 24 24 13 13 25 25 14 14 26 26 15 15 27 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 11 11 11 10 10 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 12 14 8 22 23 13 15 7 22 23 1 16 1 16 3 18 3 18 2 17 2 17 4 19 4 19 20 24 20 24 21 25 21 25 20 26 20 26 21 27 21 27 5 18 5 18 6 19 6 19 5 16 5 16 6 17 6 92.7607 -92.7074 179.7985 -62.4829 62.1133 92.7101 -92.7563 180.0469 62.3297 -62.2669 -4.0152 175.049 -178.7296 0.3346 4.0429 -175.0551 178.7587 -0.3393 -4.0435 175.0572 -178.7609 0.3398 4.011 -175.0516 178.7269 -0.3357 179.1014 -0.6455 0.0326 -179.7143 179.1287 -0.6271 0.0238 -179.732 -179.1258 0.6291 -0.0235 179.7314 -179.0988 0.6473 -0.0316 179.7145 179.9105 -0.4193 -0.3442 179.326 179.9136 -0.4153 -0.3321 179.339 -179.9149 0.4149 0.3317 -179.3385 -179.9098 0.4191 0.3456 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 667.5619000000005 AuxInfo=1/0/N:16,18,17,19,11,20,21,12,14,13,15,9,10,5,6,1,3,2,4,7,8/E:(1,2,3,4)(6,7)(8,9,10,11)(12,13)(14,15)(16,17,18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27BrBrBrBrBrBrOOC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s7;s8;s7s8;s1s9;s2s10;s3s9;s4s10;s12;s13;s14;s15;s5s16s18;s6s17s19;s11;s11;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.227223 0.000000 5.744788 4.455500 0.000000 4.312600 5.744823 7.225123 0.000000 5.672286 9.503399 5.673143 9.403517 0.000000 9.403845 5.672147 9.501020 5.673194 13.043000 0.000000 3.095587 4.472911 3.095432 4.433786 6.045648 8.187803 0.000000 4.435987 3.095495 4.471802 3.095484 8.189324 6.045491 2.338701 0.000000 2.880260 5.431238 2.880104 5.366963 4.680077 9.161900 1.365571 3.604574 0.000000 5.371525 2.880592 5.433206 2.880469 9.166188 4.675557 3.607998 1.369935 4.761000 0.000000 3.626887 3.624744 3.625978 3.623643 6.818807 6.814341 1.434089 1.432039 2.388544 2.388439 0.000000 1.896570 6.637096 4.180398 5.413422 4.161483 9.750734 2.390737 4.434574 1.394931 5.509179 3.235218 0.000000 6.592025 1.896602 5.515567 4.180420 9.791637 4.161340 4.449439 2.390640 5.531193 1.392706 3.231492 6.460960 0.000000 4.180587 5.516693 1.896375 6.590855 4.162068 9.790469 2.390722 4.449776 1.394952 5.534700 3.234962 2.416088 6.022000 0.000000 5.414027 4.180644 6.635500 1.896419 9.751304 4.161978 4.433128 2.390771 5.504984 1.392806 3.231244 5.962000 2.416105 6.460446 0.000000 2.842449 7.716099 4.685789 6.666416 2.855319 10.868602 3.662853 5.757148 2.416005 6.782351 4.470744 1.394885 7.652693 2.789730 7.226233 0.000000 7.654000 2.842425 6.775256 4.685879 10.904990 2.855204 5.768115 3.662777 6.799313 2.412186 4.466630 7.642610 1.394869 7.285562 2.789773 8.799816 0.000000 4.685961 6.776642 2.842348 7.653347 2.856102 10.904246 3.662874 5.768885 2.416033 6.803103 4.470565 2.789708 7.285940 1.394936 7.642621 2.415789 8.491600 0.000000 6.666418 4.685935 7.714241 2.842419 10.868653 2.856074 5.755472 3.662815 6.777914 2.412173 4.466348 7.225657 2.789651 7.651799 1.394868 8.431500 2.415804 8.799389 0.000000 4.154502 7.776568 4.154410 7.686036 1.890257 11.403505 4.155391 6.320784 2.789821 7.346169 4.974692 2.416000 8.014659 2.416067 7.978137 1.394756 9.180758 1.394799 9.148766 0.000000 7.686305 4.154490 7.774922 4.154551 11.403886 1.890123 6.319530 4.155369 7.342045 2.785434 4.970408 7.977785 2.415981 8.014002 2.416112 9.148942 1.394758 9.180529 1.394862 9.696500 0.000000 3.107051 4.440332 4.441149 3.103558 6.704654 6.700019 2.077869 2.077189 2.666045 2.665635 1.095560 3.051431 3.677662 3.680748 3.047322 4.237311 4.706780 4.710719 4.232506 4.939116 4.934569 0.000000 4.465948 3.094788 3.095561 4.463781 6.735761 6.731899 2.076513 2.075672 2.682745 2.683055 1.095285 3.707504 3.061409 3.064157 3.704906 4.741905 4.254662 4.257886 4.738623 4.967722 4.964342 1.778784 0.000000 2.940253 8.667351 5.773749 7.005506 2.963739 11.448337 4.544106 6.525792 3.402755 7.498919 5.285186 2.156838 8.455763 3.877748 7.781407 1.088019 9.548768 3.401072 8.957032 2.154406 9.774804 4.889395 5.641146 0.000000 8.615798 2.940155 7.133040 5.773752 11.509265 2.963654 6.543570 4.543920 7.528673 3.399239 5.281175 8.459585 2.156743 7.857889 3.877702 9.566260 1.087930 9.038599 3.401028 9.827515 2.154347 5.603628 4.903185 10.361696 0.000000 5.773800 7.134380 2.940321 8.615151 2.964925 11.508486 4.544100 6.544196 3.402723 7.532282 5.284889 3.877605 7.858266 2.156857 8.459623 3.400914 9.038643 1.087898 9.565898 2.154285 9.827351 5.607351 4.906339 4.298015 9.481500 0.000000 7.005197 5.773853 8.665364 2.940434 11.448081 2.964933 6.523906 4.544139 7.494426 3.399350 5.280900 7.780590 3.877627 8.454696 2.156852 8.956820 3.400989 9.548165 1.087978 9.774435 2.154375 4.884572 5.637916 9.374700 4.298037 10.361165 0.000000 0.1488786 0.0460138 0.0385245 -9.98747 -9.98745 -9.98716 -9.98713 -9.98599 -9.98567 -9.94658 -9.94656 -9.94629 -9.94626 -1.03496 -0.99977 -0.85428 -0.85001 -0.80484 -0.80429 -0.80277 -0.79972 -0.75769 -0.75602 -0.72392 -0.69979 -0.69926 -0.69084 -0.64739 -0.59166 -0.59000 -0.57413 -0.56701 -0.52567 -0.51937 -0.49522 -0.48487 -0.46174 -0.45990 -0.44487 -0.42725 -0.42654 -0.41437 -0.41379 -0.41078 -0.40649 -0.37630 -0.37443 -0.36339 -0.36105 -0.35825 -0.34669 -0.32687 -0.32565 -0.31482 -0.31252 -0.28326 -0.27969 -0.27913 -0.27421 -0.27306 -0.27226 -0.26970 -0.26835 -0.26224 -0.24595 -0.23995 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200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80898 -18.80891 -10.02745 -10.00395 -10.00390 -9.98747 -9.98745 -9.98716 -9.98713 -9.98599 -9.98567 -9.94658 -9.94656 -9.94629 -9.94626 -1.03496 -0.99977 -0.85428 -0.85001 -0.80484 -0.80429 -0.80277 -0.79972 -0.75769 -0.75602 -0.72392 -0.69979 -0.69926 -0.69084 -0.64739 -0.59166 -0.59000 -0.57413 -0.56701 -0.52567 -0.51937 -0.49522 -0.48487 -0.46174 -0.45990 -0.44487 -0.42725 -0.42654 -0.41437 -0.41379 -0.41078 -0.40649 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0.19632 0.16388 -1.25259 -1.32627 -0.93754 1.28327 0.68266 0.19065 0.16841 0.63322 0.59065 -0.02604 -2.53482 -2.17280 0.29917 -2.36522 -2.31803 -0.42329 -0.35778 -0.65595 0.86236 0.18367 -0.24160 0.50835 0.45878 -0.05115 0.05891 0.02960 -0.08044 -0.06774 0.11853 0.11083 0.00645 0.00105 -0.01657 0.03261 0.07648 0.09721 -0.04379 -0.04053 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 6 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21418 0.79543 1.30359 1.01517 1.34479 0.45396 0.22399 0.50518 0.01459 0.01782 0.01665 1.21421 0.79571 1.31189 1.00277 1.34865 0.46065 0.21455 0.50767 0.01547 0.01754 0.01673 1.21417 0.79560 1.31146 1.00358 1.34853 0.46058 0.21496 0.50795 0.01545 0.01753 0.01676 1.21422 0.79560 1.30357 1.01481 1.34498 0.45353 0.22378 0.50487 0.01459 0.01785 0.01661 1.21359 0.79648 1.02042 1.38311 1.26815 0.22798 0.51820 0.45408 0.01155 0.02534 0.01511 1.21360 0.79653 1.02048 1.38317 1.26799 0.22799 0.51805 0.45382 0.01154 0.02533 0.01508 1.13217 0.85955 0.93302 0.89472 0.95023 1.39260 1.14107 0.10979 0.45973 0.37009 1.13218 0.85954 0.93323 0.89600 0.94930 1.39273 1.14019 0.11053 0.46020 0.36990 1.17428 0.81391 0.76648 0.23743 0.81358 0.94106 0.83726 0.04042 -0.36762 0.12908 1.17428 0.81391 0.76653 0.23850 0.81248 0.94203 0.83724 0.04042 -0.37072 0.12895 1.17443 0.81415 0.75991 0.61432 0.69564 1.03706 0.81228 0.00487 0.15739 0.11221 1.17440 0.81391 0.73954 0.72334 0.90074 0.82681 0.85399 0.15245 -0.04394 0.25828 1.17440 0.81391 0.73927 0.72487 0.90365 0.82413 0.85517 0.15423 -0.04843 0.25879 1.17440 0.81391 0.73946 0.72462 0.90350 0.82316 0.85499 0.15438 -0.04724 0.25924 1.17440 0.81391 0.73934 0.72355 0.90077 0.82799 0.85419 0.15221 -0.04517 0.25802 1.17433 0.81400 0.75481 0.49187 0.88105 0.94683 0.81247 -0.00412 0.10495 0.14077 1.17433 0.81400 0.75479 0.49274 0.88233 0.94507 0.81294 0.00166 0.09715 0.14297 1.17433 0.81400 0.75477 0.49265 0.88233 0.94504 0.81304 0.00182 0.09697 0.14315 1.17433 0.81400 0.75482 0.49214 0.88100 0.94689 0.81236 -0.00446 0.10567 0.14054 1.17442 0.81400 0.74378 0.67995 0.80399 0.95103 0.82174 0.00442 0.08718 0.20140 1.17442 0.81400 0.74377 0.67994 0.80416 0.95100 0.82167 0.00444 0.08838 0.20127 0.52194 0.24472 0.52188 0.24417 0.51121 0.21498 0.51126 0.21481 0.51126 0.21495 0.51123 0.21488 0.0436 0.0255 2.9443 2.9447 -169.7397 -167.0153 -183.7871 0.0012 0.0162 -0.2079 3.7743 6.4987 -10.2731 0.0012 0.0162 -0.2079 0.9320 -1.3548 -29.7456 0.2666 -0.6845 10.7128 0.1127 -0.1662 -12.7745 -0.0109 -15209.5197 -3377.7235 -1068.6993 -0.0182 0.7956 0.2444 1.4664 0.1326 2.0329 -3050.7760 -2758.3053 -778.4479 0.3194 -0.1289 0.0566 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 667.5619000000005 AuxInfo=1/0/N:16,18,17,19,11,20,21,12,14,13,15,9,10,5,6,1,3,2,4,7,8/E:(1,2,3,4)(6,7)(8,9,10,11)(12,13)(14,15)(16,17,18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27BrBrBrBrBrBrOOC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s7;s8;s7s8;s1s9;s2s10;s3s9;s4s10;s12;s13;s14;s15;s5s16s18;s6s17s19;s11;s11;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.301801 0.000000 5.821821 4.395195 0.000000 4.416815 5.821797 7.300411 0.000000 5.793138 9.671686 5.793361 9.688671 0.000000 9.686760 5.793384 9.673536 5.793139 13.650433 0.000000 3.140382 4.460047 3.139550 4.463656 6.184938 8.329836 0.000000 4.466189 3.139523 4.457560 3.140376 8.329869 6.184946 2.280730 0.000000 2.919783 5.439810 2.919613 5.448747 4.785214 9.397725 1.402634 3.591346 0.000000 5.449450 2.919612 5.439179 2.919768 9.397796 4.785187 3.591365 1.402666 4.792504 0.000000 3.674343 3.672066 3.672097 3.674264 6.993031 6.992918 1.461381 1.461348 2.413669 2.413624 0.000000 1.948296 6.710661 4.236460 5.569008 4.227880 10.098534 2.458572 4.483649 1.420824 5.617086 3.310541 0.000000 6.717795 1.948305 5.553646 4.236496 10.092802 4.227945 4.481244 2.458196 5.613372 1.420736 3.309654 6.620135 0.000000 4.236506 5.553312 1.948302 6.717411 4.227941 10.093495 2.458198 4.480207 1.420745 5.613124 3.309707 2.430841 6.153369 0.000000 5.568680 4.236473 6.710307 1.948278 10.099317 4.227880 4.482593 2.458593 5.616777 1.420820 3.310451 6.161954 2.430858 6.620076 0.000000 2.903592 7.831514 4.772799 6.869187 2.913076 11.323719 3.753942 5.839925 2.474305 6.940196 4.583723 1.409902 7.871291 2.824686 7.486413 0.000000 7.841129 2.903691 6.852578 4.772788 11.318481 2.913182 5.838026 3.753696 6.937100 2.474240 4.583011 7.872623 1.409897 7.477750 2.824709 9.107642 0.000000 4.772792 6.851382 2.903680 7.841628 2.913174 11.319115 3.753696 5.837231 2.474262 6.936917 4.583087 2.824695 7.477413 1.409898 7.872925 2.464603 8.763722 0.000000 6.867973 4.772804 7.832004 2.903601 11.324414 2.913067 5.839090 3.753956 6.939919 2.474282 4.583615 7.486042 2.824688 7.871556 1.409905 8.772506 2.464603 9.108182 0.000000 4.218840 7.866635 4.218914 7.881539 1.955122 11.864535 4.230179 6.385571 2.830093 7.489293 5.076641 2.421450 8.221449 2.421452 8.227141 1.409655 9.481750 1.409670 9.486792 0.000000 7.880349 4.218919 7.867788 4.218840 11.864554 1.955128 6.385541 4.230180 7.489233 2.830060 5.076535 8.226654 2.421446 8.221873 2.421454 9.486380 1.409667 9.482135 1.409653 10.032276 0.000000 3.142812 4.536264 4.537676 3.143086 6.948662 6.946600 2.120898 2.120894 2.724461 2.723276 1.109204 3.159185 3.800341 3.802025 3.158083 4.398721 4.885303 4.887280 4.397197 5.104944 5.103026 0.000000 4.536381 3.139915 3.140338 4.537691 6.943440 6.945191 2.120635 2.120588 2.721388 2.722455 1.109160 3.798582 3.156237 3.155342 3.800109 4.882933 4.395298 4.394033 4.884681 5.100055 5.101693 1.840522 0.000000 3.002733 8.798192 5.864720 7.228990 3.024081 11.947151 4.633497 6.618192 3.461294 7.673989 5.401884 2.178073 8.692715 3.916670 8.065843 1.092004 9.884471 3.454850 9.330175 2.184160 10.146638 5.052745 5.788353 0.000000 8.806282 3.002938 7.209639 5.864716 11.938285 3.024226 6.615247 4.633173 7.669044 3.461241 5.400845 8.691996 2.178098 8.054653 3.916701 9.881879 1.092011 9.318217 3.454843 10.138919 2.184161 5.790494 5.049120 10.706587 0.000000 5.864719 7.207942 3.002918 8.806807 3.024215 11.939374 4.633173 6.613993 3.461258 7.668725 5.400911 3.916685 8.054202 2.178097 8.692370 3.454843 9.318318 1.092010 9.882673 2.184162 10.139570 5.792571 5.048037 4.359114 9.771833 0.000000 7.227266 5.864725 8.798704 3.002750 11.948294 3.024068 6.616899 4.633512 7.673573 3.461272 5.401771 8.065352 3.916672 8.693043 2.178067 9.330267 3.454850 9.885257 1.092004 10.147306 2.184161 5.051399 5.790208 9.787460 4.359114 10.707731 0.000000 0.1534132 0.0435798 0.0361467 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= 224 224 224 224 224 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8778 NPrTT= 41985 LenC2= 7878 LenP2D= 25153. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 228 RedAO= T EigKep= 5.66D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 224 224 224 224 224 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -728.515917259907 -728.562219932721 -0.046302672814 -728.756343604860 -0.194123672139 -728.753626618981 0.002716985879 -728.764319971952 -0.010693352971 -728.768367219226 -0.004047247274 -728.768409798864 -0.000042579638 -728.768411548816 -0.000001749952 -728.768412134417 -0.000000585601 -728.768412153214 -0.000000018797 -728.768412157491 -0.000000004277 -728.768412157555 -0.000000000064 -728.768412157629 -0.000000000074 -728.768412158 13 6.734346534620e+02 -4.355717005121e+03 1.609146932323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956343. IVT= 177292 IEndB= 177292 NGot= 939524096 MDV= 598572134 LenX= 598572134 LenY= 598519709 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.71607507e-02 1.00287399e-02 1.15836599e+00 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 35 35 35 35 35 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.009118849 0.014839324 -0.005205534 -0.008875948 -0.015040158 -0.004935550 0.008929594 -0.015311846 -0.004966039 -0.009101984 0.014692511 -0.005223126 -0.020474383 0.000317576 0.010841840 0.020495890 0.000409752 0.010865387 0.024633620 -0.000338327 -0.033785118 -0.021785115 -0.000310042 -0.033103318 0.012505913 -0.000148652 0.003090180 -0.017185164 -0.000165893 0.000564445 -0.000532991 -0.000156516 0.022083124 -0.012919766 0.000813699 0.006256705 0.013906391 -0.001422471 0.006796669 -0.012948240 -0.000172650 0.006314726 0.013883082 0.001904924 0.006835801 -0.008973875 0.014575794 0.003338378 0.009497096 -0.014482130 0.003651448 -0.009335939 -0.014235763 0.003570384 0.009277631 0.014705640 0.003458666 0.011672960 -0.000173896 -0.005805465 -0.011726963 -0.000172282 -0.005808233 -0.000047526 0.010502846 0.004806039 -0.000062257 -0.010588540 0.004709674 -0.001141440 0.003567170 0.000361759 0.001286753 -0.003581279 0.000459490 -0.001266044 -0.003620237 0.000449980 0.001169854 0.003591446 0.000377688 0.033785118 0.010811921 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -728.786066961725 -728.786209203300 -0.000142241575 -728.786204655129 0.000004548171 -728.786211186454 -0.000006531324 -728.786211234140 -0.000000047687 -728.786211276114 -0.000000041974 -728.786211278515 -0.000000002401 -728.786211278687 -0.000000000172 -728.786211278710 -0.000000000022 -728.786211279 9 6.723190292148e+02 -4.308003189955e+03 1.586006321247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956343. IVT= 177292 IEndB= 177292 NGot= 939524096 MDV= 598572134 LenX= 598572134 LenY= 598519709 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815070 -18.815069 -10.031060 -10.011015 -10.011012 -9.997207 -9.997204 -9.997183 -9.997178 -9.995959 -9.995955 -9.955425 -9.955421 -9.955407 -9.955404 -1.022168 -0.982308 -0.845908 -0.841871 -0.794119 -0.793725 -0.791095 -0.788215 -0.751531 -0.750405 -0.717617 -0.701211 -0.700951 -0.689964 -0.644247 -0.586589 -0.585386 -0.571057 -0.568053 -0.523679 -0.506762 -0.489444 -0.479110 -0.458773 -0.458407 -0.444578 -0.425189 -0.424971 -0.415235 -0.415208 -0.402994 -0.400482 -0.372255 -0.369479 -0.361646 -0.360310 -0.355550 -0.345701 -0.322067 -0.320774 -0.310860 -0.310556 -0.282389 -0.279388 -0.278697 -0.274092 -0.272631 -0.272510 -0.269834 -0.268591 -0.261353 -0.251161 -0.243219 -0.243039 -0.239255 -0.236828 -0.100802 -0.094049 -0.084280 -0.083298 -0.083166 -0.076772 -0.055363 -0.054728 -0.050689 -0.042924 0.008591 0.013041 0.015019 0.023002 0.024792 0.030499 0.030746 0.042039 0.044389 0.045872 0.048313 0.049638 0.050354 0.054970 0.055478 0.059132 0.066205 0.067753 0.073084 0.073633 0.080041 0.098513 0.115952 0.129695 0.140082 0.145085 0.145460 0.146666 0.159623 0.161098 0.187408 0.194949 0.199790 0.207333 0.221689 0.238593 0.242285 0.254825 0.255452 0.260475 0.279705 0.296608 0.300756 0.302327 0.316077 0.319434 0.323538 0.339576 0.342328 0.345573 0.345785 0.347394 0.350838 0.356348 0.358651 0.368402 0.371797 0.373810 0.381319 0.383595 0.385743 0.387831 0.390192 0.392567 0.394100 0.401813 0.402084 0.404687 0.405152 0.409805 0.418444 0.420775 0.433422 0.448904 0.452104 0.452767 0.457078 0.463462 0.470577 0.471479 0.474340 0.483943 0.490439 0.504706 0.525873 0.532968 0.550310 0.551644 0.552118 0.564035 0.582443 0.602288 0.605215 0.625883 0.717796 0.726218 0.748954 0.751184 0.755005 0.768768 0.776193 0.795065 0.857315 0.890185 0.890882 0.892052 0.897211 0.926998 0.937183 0.957413 0.962990 0.967311 0.988120 1.026150 1.033370 1.058462 1.066803 1.117201 1.220294 1.222836 1.242231 1.247407 1.325497 1.327446 1.718704 1.738808 6.648996 6.814078 8.062742 8.160986 8.288198 8.433604 22.219369 22.252838 22.451179 22.475426 22.494752 22.528973 22.532984 22.606920 22.609202 22.632654 22.636691 22.735259 22.741270 41.530623 41.532983 29.115899 29.115898 15.960438 15.955773 15.956030 15.955366 15.955558 15.957134 15.957319 15.957058 15.957372 15.953070 15.953232 15.954823 15.954941 2.437933 2.572174 1.390680 1.414115 0.849642 0.854362 0.877473 0.837114 0.725026 0.724969 1.557479 1.411621 1.410986 1.617586 1.795834 1.452031 1.464429 1.611606 1.538919 1.409508 1.610374 1.278395 1.344463 1.227872 1.395409 1.252170 1.185548 1.198347 1.149359 1.136154 1.412461 1.054390 1.234098 1.184643 1.239414 1.209897 1.623706 1.547211 0.860512 0.857225 1.020253 1.092652 1.424923 0.790408 0.748551 1.127105 0.782057 0.768700 0.784153 0.776643 1.444356 1.945835 1.030895 1.291571 1.269265 1.247102 1.435964 1.493305 1.612484 1.445501 1.444360 1.615895 1.331519 1.448068 1.495578 1.551817 0.899776 0.534086 0.271375 0.991820 0.272564 0.919503 0.530462 0.273976 0.662073 0.690439 0.484120 0.814513 0.463504 0.978271 0.264654 1.261999 0.413508 0.741167 1.831525 0.224203 0.336418 0.350380 1.313575 2.157839 1.441823 1.343857 1.275074 1.296051 1.190072 1.451019 1.368165 1.990047 1.221566 1.332880 1.510375 1.170245 1.206884 1.240631 2.199537 1.786618 1.377484 1.325901 1.219930 1.297603 1.222944 1.286353 1.352201 1.538309 2.109665 1.569948 2.059649 1.632730 1.500637 1.385343 1.680581 1.441560 1.370164 1.161906 1.571635 1.449112 2.163516 1.591626 1.855686 2.260286 1.699427 1.405638 1.829961 1.739847 1.410110 2.041703 1.606547 1.199093 1.535670 1.178803 1.502055 1.117710 1.196225 1.102491 1.311041 1.925755 1.162466 1.154693 1.559163 1.521002 3.177761 1.895919 2.762537 2.381545 1.956162 2.850432 2.306473 2.107097 1.974433 1.720965 2.283962 2.237941 1.971009 2.020555 1.923009 2.034851 2.059135 2.400437 2.650626 2.842273 2.713963 2.785897 2.788939 2.724835 2.741498 3.030005 3.023220 2.983587 3.042985 2.944486 2.892328 2.954385 3.089860 2.697330 2.593549 2.605929 2.751095 3.251917 2.851726 2.829868 5.446612 5.393080 3.189910 3.185549 3.505790 3.539531 3.574856 3.636855 57.389460 57.396842 57.392039 57.397315 57.396523 57.394561 57.395566 57.390337 57.390260 57.388770 57.387039 57.381793 57.381320 105.840392 105.844158 6.723190292148D+02 PT1887.300S 2017-07-29T00:24:06.000+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 25 26 27 Br Br Br Br Br Br O O C C C C C C C C C C C C C H H H H H H 0.094654 0.094154 0.093426 0.095577 0.065986 0.066445 -0.242969 -0.243805 0.614115 0.616384 -0.182260 -0.399519 -0.399985 -0.400424 -0.399210 -0.116952 -0.117989 -0.118100 -0.117284 -0.281914 -0.283043 0.233341 0.233951 0.273817 0.273933 0.273784 0.273891 0.00000 -9.99721 -9.99720 -9.99718 -9.99718 -9.99596 -9.99595 -9.95542 -9.95542 -9.95541 -9.95540 -1.02217 -0.98231 -0.84591 -0.84187 -0.79412 -0.79373 -0.79110 -0.78822 -0.75153 -0.75040 -0.71762 -0.70121 -0.70095 -0.68996 -0.64425 -0.58659 -0.58539 -0.57106 -0.56805 -0.52368 -0.50676 -0.48944 -0.47911 -0.45877 -0.45841 -0.44458 -0.42519 -0.42497 -0.41523 -0.41521 -0.40299 -0.40048 -0.37226 -0.36948 -0.36165 -0.36031 -0.35555 -0.34570 -0.32207 -0.32077 -0.31086 -0.31056 -0.28239 -0.27939 -0.27870 -0.27409 -0.27263 -0.27251 -0.26983 -0.26859 -0.26135 -0.25116 -0.24322 -0.24304 -0.23926 -0.23683 -0.10080 -0.09405 -0.08428 -0.08330 -0.08317 -0.07677 -0.05536 -0.05473 -0.05069 -0.04292 0.00859 0.01304 0.01502 0.02300 0.02479 0.03050 0.03075 0.04204 0.04439 0.04587 0.04831 0.04964 0.05035 0.05497 0.05548 0.05913 0.06620 0.06775 0.07308 0.07363 0.08004 0.09851 0.11595 0.12969 0.14008 0.14508 0.14546 0.14667 0.15962 0.16110 0.18741 0.19495 0.19979 0.20733 0.22169 0.23859 0.24228 0.25482 0.25545 0.26048 0.27970 0.29661 0.30076 0.30233 0.31608 0.31943 0.32354 0.33958 0.34233 0.34557 0.34578 0.34739 0.35084 0.35635 0.35865 0.36840 0.37180 0.37381 0.38132 0.38360 0.38574 0.38783 0.39019 0.39257 0.39410 0.40181 0.40208 0.40469 0.40515 0.40981 0.41844 0.42078 0.43342 0.44890 0.45210 0.45277 0.45708 0.46346 0.47058 0.47148 0.47434 0.48394 0.49044 0.50471 0.52587 0.53297 0.55031 0.55164 0.55212 0.56403 0.58244 0.60229 0.60521 0.62588 0.71780 0.72622 0.74895 0.75118 0.75500 0.76877 0.77619 0.79506 0.85732 0.89018 0.89088 0.89205 0.89721 0.92700 0.93718 0.95741 0.96299 0.96731 0.98812 1.02615 1.03337 1.05846 1.06680 1.11720 1.22029 1.22284 1.24223 1.24741 1.32550 1.32745 1.71870 1.73881 6.64900 6.81408 8.06274 8.16099 8.28820 8.43360 22.21937 22.25284 22.45118 22.47543 22.49475 22.52897 22.53298 22.60692 22.60920 22.63265 22.63669 22.73526 22.74127 41.53062 41.53298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81507 -18.81507 -10.03106 -10.01102 -10.01101 -9.99721 -9.99720 -9.99718 -9.99718 -9.99596 -9.99595 -9.95542 -9.95542 -9.95541 -9.95540 -1.02217 -0.98231 -0.84591 -0.84187 -0.79412 -0.79373 -0.79110 -0.78822 -0.75153 -0.75040 -0.71762 -0.70121 -0.70095 -0.68996 -0.64425 -0.58659 -0.58539 -0.57106 -0.56805 -0.52368 -0.50676 -0.48944 -0.47911 -0.45877 -0.45841 -0.44458 -0.42519 -0.42497 -0.41523 -0.41521 -0.40299 -0.40048 -0.37226 -0.36948 -0.36165 -0.36031 -0.35555 -0.34570 -0.32207 -0.32077 -0.31086 -0.31056 -0.28239 -0.27939 -0.27870 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0.79506 0.85732 0.89018 0.89088 0.89205 0.89721 0.92700 0.93718 0.95741 0.96299 0.96731 0.98812 1.02615 1.03337 1.05846 1.06680 1.11720 1.22029 1.22284 1.24223 1.24741 1.32550 1.32745 1.71870 1.73881 6.64900 6.81408 8.06274 8.16099 8.28820 8.43360 22.21937 22.25284 22.45118 22.47543 22.49475 22.52897 22.53298 22.60692 22.60920 22.63265 22.63669 22.73526 22.74127 41.53062 41.53298 0.00001 -0.00001 -0.00003 0.00007 -0.00023 0.00012 0.00038 0.00001 -0.00010 0.00003 -0.00018 0.00000 0.00004 0.00006 -0.00022 0.00828 0.01288 0.08164 0.07926 -0.23399 0.23684 -0.13449 -0.15151 0.23263 0.22186 0.05961 0.16537 -0.16893 -0.08204 -0.05432 -0.09913 -0.09965 -0.06262 0.05404 -0.03977 0.03853 0.00805 0.00927 0.03907 0.03421 -0.00969 -0.07130 -0.07476 0.05096 -0.05749 -0.01188 -0.00172 0.01747 0.02130 0.03533 -0.03264 -0.01298 0.00596 0.00201 -0.00042 -0.00061 0.00473 -0.00051 -0.00262 -0.00051 0.00170 0.00555 -0.00157 -0.00274 -0.00011 -0.00946 0.00084 -0.00001 0.00306 0.00136 -0.00005 -0.08235 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1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21570 0.78884 1.29412 1.01235 1.34481 0.45716 0.23718 0.51953 0.01531 0.01680 0.01723 1.21570 0.78881 1.29272 1.00965 1.34893 0.45606 0.23509 0.52268 0.01515 0.01662 0.01740 1.21570 0.78881 1.29275 1.00995 1.34859 0.45605 0.23531 0.52242 0.01514 0.01664 0.01739 1.21570 0.78885 1.29415 1.01269 1.34443 0.45714 0.23743 0.51921 0.01531 0.01682 0.01722 1.21548 0.78896 0.97876 1.38037 1.29707 0.21270 0.53071 0.49328 0.01082 0.02472 0.01633 1.21548 0.78896 0.97879 1.38037 1.29704 0.21273 0.53071 0.49325 0.01082 0.02472 0.01633 1.13233 0.85937 0.94448 0.91445 0.93951 1.38952 1.10596 0.13383 0.45409 0.36351 1.13233 0.85937 0.94449 0.91445 0.93950 1.38951 1.10596 0.13383 0.45409 0.36351 1.17435 0.81398 0.76246 0.29586 0.80373 0.92075 0.82959 0.03170 -0.31231 0.14441 1.17435 0.81398 0.76246 0.29588 0.80372 0.92075 0.82959 0.03171 -0.31232 0.14438 1.17455 0.81408 0.76329 0.64062 0.67695 1.02733 0.79951 0.01556 0.16661 0.09485 1.17451 0.81392 0.74184 0.73059 0.89237 0.80228 0.83699 0.11560 -0.01786 0.25871 1.17451 0.81392 0.74187 0.73029 0.89194 0.80152 0.83822 0.11546 -0.01877 0.25973 1.17451 0.81392 0.74187 0.73026 0.89194 0.80162 0.83811 0.11544 -0.01870 0.25970 1.17451 0.81392 0.74184 0.73057 0.89236 0.80240 0.83688 0.11561 -0.01777 0.25862 1.17436 0.81404 0.75560 0.50969 0.88173 0.94173 0.80081 -0.00005 0.09625 0.16701 1.17436 0.81404 0.75560 0.50962 0.88150 0.94137 0.80139 -0.00080 0.09487 0.16923 1.17436 0.81404 0.75560 0.50961 0.88151 0.94142 0.80133 -0.00081 0.09507 0.16905 1.17436 0.81404 0.75560 0.50969 0.88173 0.94177 0.80077 -0.00002 0.09645 0.16679 1.17452 0.81400 0.74648 0.68693 0.77494 0.93995 0.81266 0.02086 0.04166 0.22787 1.17452 0.81400 0.74648 0.68692 0.77494 0.93995 0.81266 0.02089 0.04167 0.22783 0.51346 0.24779 0.51349 0.24779 0.50752 0.21430 0.50752 0.21431 0.50752 0.21431 0.50752 0.21430 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br Br Br Br Br Br O O C C C C C C C C C C C C C H H H H H H 0.080978 0.081187 0.081240 0.081058 0.050797 0.050797 -0.237048 -0.237037 0.535475 0.535487 -0.173347 -0.348958 -0.348686 -0.348665 -0.348947 -0.141189 -0.141192 -0.141190 -0.141190 -0.239870 -0.239869 0.238749 0.238712 0.278180 0.278169 0.278173 0.278184 0.00000 1.11327770e-04 1.37593893e-02 1.16449304e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 0.0350 2.9598 2.9601 -169.8924 -167.9680 -184.5194 0.0074 0.0006 -0.1961 4.2342 6.1586 -10.3928 0.0074 0.0006 -0.1961 -0.0227 0.4543 -28.6451 -0.0068 0.4601 7.7129 -0.0057 0.2080 -11.0113 -0.0485 -16352.3684 -3482.4596 -845.6077 -0.6931 -0.2330 -0.7624 15.4175 -0.2523 18.8435 -3238.9212 -2956.2926 -764.9785 3.7325 -0.0835 -0.3778 0 -728.7862113 9.227E-9 8.387E-5 3.1480104,4.5787518,-7.7267623,0.0055143,0.0004616,-0.1457779 C01 [X(C13H6Br6O2)] 0.0001113 0.0137594 1.164493 @ 0.000017986 -0.000028758 0.000010828 0.000036719 0.000009535 0.000000776 -0.000035676 0.000012363 0.000000930 -0.000017300 -0.000028616 0.000010963 0.000033025 -0.000001832 0.000001424 -0.000034191 -0.000002149 0.000000479 0.000156893 0.000066795 0.000005185 -0.000133641 0.000058900 0.000004147 -0.000194054 0.000018363 0.000073396 0.000173869 0.000020636 0.000062780 -0.000010035 -0.000052169 -0.000248915 0.000103229 0.000153971 -0.000083143 -0.000069783 -0.000191493 -0.000026777 0.000072696 -0.000197419 -0.000029197 -0.000100468 0.000153685 -0.000082322 0.000068326 -0.000058849 -0.000014675 -0.000054064 0.000052233 -0.000012009 0.000054135 0.000058901 -0.000010881 -0.000069271 -0.000056533 -0.000015167 -0.000253560 -0.000009425 0.000071321 0.000257308 -0.000006615 0.000073659 0.000000148 0.000069948 0.000039136 -0.000003041 -0.000041199 0.000114850 -0.000019822 0.000038629 0.000014554 0.000022149 -0.000038364 0.000012198 -0.000021985 -0.000038908 0.000011873 0.000020409 0.000038371 0.000014587 667.5619000000005 AuxInfo=1/0/N:16,18,17,19,11,20,21,12,14,13,15,9,10,5,6,1,3,2,4,7,8/E:(1,2,3,4)(6,7)(8,9,10,11)(12,13)(14,15)(16,17,18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27BrBrBrBrBrBrOOC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s7;s8;s7s8;s1s9;s2s10;s3s9;s4s10;s12;s13;s14;s15;s5s16s18;s6s17s19;s11;s11;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000104105 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H6Br6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 667.5619000000005 0 1 AuxInfo=1/0/N:16,18,17,19,11,20,21,12,14,13,15,9,10,5,6,1,3,2,4,7,8/E:(1,2,3,4)(6,7)(8,9,10,11)(12,13)(14,15)(16,17,18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27BrBrBrBrBrBrOOC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s7;s8;s7s8;s1s9;s2s10;s3s9;s4s10;s12;s13;s14;s15;s5s16s18;s6s17s19;s11;s11;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30204.inp" -scrdir="/scratch/" chk=000104105-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 000104105 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 79 79 79 79 79 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000257 0.000084 0.013278 0.005382 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.969978e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1320.8915951620 228 498 228 71 71 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 667.5619000000005 AuxInfo=1/0/N:16,18,17,19,11,20,21,12,14,13,15,9,10,5,6,1,3,2,4,7,8/E:(1,2,3,4)(6,7)(8,9,10,11)(12,13)(14,15)(16,17,18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27BrBrBrBrBrBrOOC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s7;s8;s7s8;s1s9;s2s10;s3s9;s4s10;s12;s13;s14;s15;s5s16s18;s6s17s19;s11;s11;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.301800 0.000000 5.821821 4.395194 0.000000 4.416815 5.821797 7.300411 0.000000 5.793139 9.671686 5.793361 9.688671 0.000000 9.686761 5.793384 9.673536 5.793140 13.650433 0.000000 3.140382 4.460047 3.139550 4.463656 6.184938 8.329837 0.000000 4.466189 3.139523 4.457561 3.140376 8.329869 6.184946 2.280731 0.000000 2.919784 5.439810 2.919612 5.448747 4.785214 9.397726 1.402634 3.591347 0.000000 5.449450 2.919612 5.439179 2.919768 9.397795 4.785188 3.591364 1.402665 4.792504 0.000000 3.674343 3.672065 3.672097 3.674264 6.993032 6.992919 1.461381 1.461348 2.413669 2.413623 0.000000 1.948297 6.710661 4.236460 5.569008 4.227880 10.098534 2.458572 4.483650 1.420824 5.617086 3.310541 0.000000 6.717795 1.948305 5.553647 4.236496 10.092803 4.227945 4.481244 2.458196 5.613373 1.420737 3.309655 6.620135 0.000000 4.236506 5.553311 1.948302 6.717412 4.227942 10.093495 2.458197 4.480207 1.420745 5.613123 3.309707 2.430841 6.153370 0.000000 5.568679 4.236473 6.710307 1.948278 10.099317 4.227881 4.482593 2.458593 5.616777 1.420820 3.310450 6.161953 2.430859 6.620076 0.000000 2.903593 7.831513 4.772799 6.869187 2.913076 11.323719 3.753942 5.839925 2.474305 6.940195 4.583723 1.409902 7.871291 2.824687 7.486412 0.000000 7.841128 2.903691 6.852577 4.772788 11.318481 2.913183 5.838026 3.753695 6.937100 2.474240 4.583010 7.872623 1.409896 7.477750 2.824709 9.107641 0.000000 4.772793 6.851382 2.903680 7.841628 2.913174 11.319116 3.753696 5.837232 2.474262 6.936917 4.583087 2.824694 7.477414 1.409899 7.872925 2.464602 8.763721 0.000000 6.867972 4.772804 7.832004 2.903601 11.324414 2.913067 5.839090 3.753956 6.939919 2.474282 4.583615 7.486042 2.824688 7.871556 1.409905 8.772505 2.464604 9.108182 0.000000 4.218841 7.866635 4.218915 7.881540 1.955122 11.864536 4.230179 6.385572 2.830093 7.489293 5.076642 2.421450 8.221449 2.421453 8.227141 1.409655 9.481750 1.409670 9.486792 0.000000 7.880348 4.218919 7.867788 4.218840 11.864554 1.955128 6.385541 4.230180 7.489233 2.830061 5.076535 8.226654 2.421445 8.221873 2.421455 9.486380 1.409667 9.482135 1.409652 10.032276 0.000000 3.142812 4.536264 4.537676 3.143086 6.948662 6.946601 2.120898 2.120895 2.724461 2.723276 1.109204 3.159185 3.800341 3.802025 3.158084 4.398721 4.885303 4.887279 4.397198 5.104944 5.103026 0.000000 4.536381 3.139915 3.140338 4.537691 6.943440 6.945192 2.120635 2.120589 2.721388 2.722454 1.109160 3.798581 3.156237 3.155342 3.800109 4.882933 4.395298 4.394033 4.884681 5.100055 5.101693 1.840522 0.000000 3.002734 8.798192 5.864721 7.228991 3.024081 11.947152 4.633497 6.618193 3.461295 7.673990 5.401885 2.178073 8.692715 3.916671 8.065843 1.092005 9.884471 3.454850 9.330175 2.184161 10.146639 5.052745 5.788353 0.000000 8.806282 3.002938 7.209639 5.864717 11.938285 3.024226 6.615247 4.633174 7.669045 3.461242 5.400845 8.691996 2.178097 8.054654 3.916702 9.881878 1.092011 9.318218 3.454844 10.138919 2.184161 5.790494 5.049120 10.706588 0.000000 5.864720 7.207942 3.002918 8.806807 3.024215 11.939374 4.633173 6.613994 3.461258 7.668725 5.400911 3.916685 8.054202 2.178097 8.692370 3.454842 9.318317 1.092009 9.882673 2.184162 10.139570 5.792570 5.048037 4.359114 9.771833 0.000000 7.227266 5.864724 8.798704 3.002749 11.948294 3.024069 6.616899 4.633512 7.673573 3.461272 5.401770 8.065352 3.916671 8.693043 2.178067 9.330266 3.454850 9.885257 1.092003 10.147306 2.184161 5.051399 5.790208 9.787460 4.359114 10.707730 0.000000 C13H6Br6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 667.5619000000005 AuxInfo=1/0/N:16,18,17,19,11,20,21,12,14,13,15,9,10,5,6,1,3,2,4,7,8/E:(1,2,3,4)(6,7)(8,9,10,11)(12,13)(14,15)(16,17,18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27BrBrBrBrBrBrOOC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s7;s8;s7s8;s1s9;s2s10;s3s9;s4s10;s12;s13;s14;s15;s5s16s18;s6s17s19;s11;s11;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1534132 0.0435798 0.0361467 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= 8778 NPrTT= 41985 LenC2= 7878 LenP2D= 25153. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 228 RedAO= T EigKep= 5.66D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 224 224 224 224 224 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -728.564369797688 -728.595726768512 -0.031356970824 -728.770713607077 -0.174986838565 -728.767605919652 0.003107687425 -728.781380871018 -0.013774951365 -728.786146103456 -0.004765232439 -728.786208082705 -0.000061979249 -728.786210228130 -0.000002145425 -728.786210994334 -0.000000766204 -728.786211040059 -0.000000045725 -728.786211046834 -0.000000006774 -728.786211046926 -0.000000000092 -728.786211046934 -0.000000000008 -728.786211047 13 6.723190233113e+02 -4.308003127869e+03 1.586006298349e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956703. IVT= 177652 IEndB= 177652 NGot= 939524096 MDV= 598571774 LenX= 598571774 LenY= 598519349 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523594 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346787574. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 83 vectors produced by pass 0 Test12= 1.33D-14 1.19D-09 XBig12= 6.02D+02 1.10D+01. AX will form 83 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.33D-14 1.19D-09 XBig12= 1.30D+02 1.94D+00. 81 vectors produced by pass 2 Test12= 1.33D-14 1.19D-09 XBig12= 1.55D+00 1.79D-01. 81 vectors produced by pass 3 Test12= 1.33D-14 1.19D-09 XBig12= 3.25D-03 5.85D-03. 80 vectors produced by pass 4 Test12= 1.33D-14 1.19D-09 XBig12= 1.17D-06 1.10D-04. 25 vectors produced by pass 5 Test12= 1.33D-14 1.19D-09 XBig12= 2.23D-10 1.42D-06. 3 vectors produced by pass 6 Test12= 1.33D-14 1.19D-09 XBig12= 2.87D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 434 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.843 0.069 287.696 0.000 -0.013 115.837 549.506 0.160 564.531 0.003 0.028 194.302 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2402.600S 2017-07-29T00:34:16.000+02:00 -18.81507 -18.81507 -10.03106 -10.01102 -10.01101 -9.99721 -9.99720 -9.99718 -9.99718 -9.99596 -9.99595 -9.95542 -9.95542 -9.95541 -9.95540 -1.02217 -0.98231 -0.84591 -0.84187 -0.79412 -0.79372 -0.79110 -0.78822 -0.75153 -0.75040 -0.71762 -0.70121 -0.70095 -0.68996 -0.64425 -0.58659 -0.58539 -0.57106 -0.56805 -0.52368 -0.50676 -0.48944 -0.47911 -0.45877 -0.45841 -0.44458 -0.42519 -0.42497 -0.41523 -0.41521 -0.40299 -0.40048 -0.37226 -0.36948 -0.36165 -0.36031 -0.35555 -0.34570 -0.32207 -0.32077 -0.31086 -0.31056 -0.28239 -0.27939 -0.27870 -0.27409 -0.27263 -0.27251 -0.26983 -0.26859 -0.26135 -0.25116 -0.24322 -0.24304 -0.23926 -0.23683 -0.10080 -0.09405 -0.08428 -0.08330 -0.08317 -0.07677 -0.05536 -0.05473 -0.05069 -0.04292 0.00859 0.01304 0.01502 0.02300 0.02479 0.03050 0.03075 0.04204 0.04439 0.04587 0.04831 0.04964 0.05035 0.05497 0.05548 0.05913 0.06620 0.06775 0.07308 0.07363 0.08004 0.09851 0.11595 0.12969 0.14008 0.14508 0.14546 0.14667 0.15962 0.16110 0.18741 0.19495 0.19979 0.20733 0.22169 0.23859 0.24228 0.25482 0.25545 0.26048 0.27970 0.29661 0.30076 0.30233 0.31608 0.31943 0.32354 0.33958 0.34233 0.34557 0.34578 0.34739 0.35084 0.35635 0.35865 0.36840 0.37180 0.37381 0.38132 0.38360 0.38574 0.38783 0.39019 0.39257 0.39410 0.40181 0.40208 0.40469 0.40515 0.40980 0.41844 0.42078 0.43342 0.44890 0.45210 0.45277 0.45708 0.46346 0.47058 0.47148 0.47434 0.48394 0.49044 0.50471 0.52587 0.53297 0.55031 0.55164 0.55212 0.56403 0.58244 0.60229 0.60521 0.62588 0.71780 0.72622 0.74895 0.75118 0.75501 0.76877 0.77619 0.79506 0.85732 0.89018 0.89088 0.89205 0.89721 0.92700 0.93718 0.95741 0.96299 0.96731 0.98812 1.02615 1.03337 1.05846 1.06680 1.11720 1.22029 1.22284 1.24223 1.24741 1.32550 1.32745 1.71870 1.73881 6.64900 6.81408 8.06274 8.16099 8.28820 8.43360 22.21937 22.25284 22.45118 22.47543 22.49475 22.52897 22.53298 22.60692 22.60920 22.63265 22.63669 22.73526 22.74127 41.53062 41.53298 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br Br Br Br Br Br O O C C C C C C C C C C C C C H H H H H H 0.080980 0.081187 0.081240 0.081060 0.050798 0.050798 -0.237048 -0.237037 0.535475 0.535488 -0.173345 -0.348962 -0.348684 -0.348663 -0.348951 -0.141187 -0.141195 -0.141192 -0.141188 -0.239871 -0.239870 0.238750 0.238710 0.278177 0.278172 0.278176 0.278182 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Br Br Br Br Br O O C C C C C C C C C C C C C 0.080980 0.081187 0.081240 0.081060 0.050798 0.050798 -0.237048 -0.237037 0.535475 0.535488 0.304116 -0.348962 -0.348684 -0.348663 -0.348951 0.136990 0.136977 0.136984 0.136994 -0.239871 -0.239870 0.00000 1.47947172e-04 -1.23537356e-03 1.16456852e+00 3.56843482e+02 6.94022057e-02 2.87696292e+02 1.95011566e-04 -1.33875403e-02 1.15836840e+02 -8.4876 -4.0136 -0.0004 -0.0002 -0.0001 3.1733 3.3863 14.1354 14.2862 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.4834 14.1119 14.2855 22.3272 27.8544 62.8300 100.2528 102.1112 102.7248 110.2751 112.3227 117.2059 124.0520 164.4419 176.7233 179.3325 200.9805 217.9588 221.7088 222.1119 227.4517 294.3920 347.5446 348.1531 348.5051 401.2162 411.0345 499.7998 500.2096 510.9142 516.8524 557.0978 567.1673 621.9017 682.8219 706.5819 710.6890 723.0966 733.9586 791.0189 839.7746 864.5102 864.6845 874.6452 874.6693 964.0697 988.3198 1024.3947 1043.7646 1065.0280 1094.6102 1094.8784 1182.9876 1183.8949 1197.2662 1205.1525 1237.2279 1329.5794 1330.4575 1357.5063 1357.9498 1374.9819 1407.4777 1429.8431 1475.1016 1533.7489 1535.6151 1556.3432 1557.0882 2949.1880 3020.6973 3185.7261 3185.7285 3187.6667 3187.7041 41.6522 31.5713 43.9751 31.0565 55.3630 35.0039 2.4420 18.8211 11.9103 41.8812 17.5842 41.9096 10.8458 14.7506 4.7284 4.5314 6.8636 11.6580 73.5497 73.6260 14.0834 13.5508 8.8545 7.9596 7.9077 9.7931 8.6184 4.9743 4.9744 7.0808 7.2391 4.0536 3.6841 10.9673 9.1247 10.2036 10.2469 7.6185 7.3709 7.5077 7.9210 1.4346 1.4385 1.3689 1.3688 9.4313 8.4426 6.1956 5.4486 1.4372 2.3995 2.4274 1.6027 1.6076 1.0501 3.2572 3.4767 4.7920 4.9414 4.2000 4.1616 1.6186 3.2074 1.8497 1.0976 9.5659 9.5387 7.5301 7.5755 1.0500 1.1151 1.0931 1.0931 1.0938 1.0938 0.0018 0.0037 0.0053 0.0091 0.0253 0.0814 0.0145 0.1156 0.0740 0.3001 0.1307 0.3392 0.0983 0.2350 0.0870 0.0859 0.1633 0.3263 2.1301 2.1401 0.4293 0.6919 0.6301 0.5684 0.5659 0.9288 0.8579 0.7321 0.7333 1.0890 1.1394 0.7412 0.6982 2.4992 2.5066 3.0014 3.0493 2.3470 2.3395 2.7678 3.2912 0.6317 0.6337 0.6170 0.6170 5.1646 4.8587 3.8306 3.4974 0.9605 1.6939 1.7145 1.3215 1.3276 0.8869 2.7872 3.1356 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