Gaussian 09 GINC-KIMIK2031 CBGUSER 000230956 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 280.0525999999998 0 1 AuxInfo=1/0/N:8,11,10,7,6,15,16,13,14,4,17,12,5,9,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28BrOO1C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s3s5;s6;s7s10;s2;s12;s12;s13;s14;s1s15s16;s6;s7;s8;s8;s8;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15597.inp" -scrdir="/scratch/" chk=000230956.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230956 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 79 16 16 12 12 12 12 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 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 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 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 R29 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 10 10 11 12 12 13 13 14 14 15 15 16 16 17 9 12 9 5 7 8 6 9 10 18 11 19 20 21 22 11 23 24 13 14 15 25 16 26 17 27 17 28 1.909 1.4041 1.3934 1.2043 1.4129 1.4071 1.4882 1.4084 1.4751 1.3916 1.0944 1.3933 1.0894 1.1019 1.097 1.1066 1.4019 1.0884 1.0912 1.3973 1.4072 1.3985 1.0935 1.3931 1.0885 1.3965 1.0922 1.4007 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 9 5 5 7 4 4 6 5 5 10 4 4 11 4 4 4 20 20 21 2 2 3 6 6 11 7 7 10 2 2 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 7 8 8 6 9 9 10 18 18 11 19 19 20 21 22 21 22 22 3 5 5 11 23 23 10 24 24 13 14 14 15 25 25 16 26 26 17 27 27 17 28 28 15 16 16 124.0163 118.7029 121.5018 119.7925 120.0989 120.2773 119.6205 120.4249 119.2161 120.359 120.7402 119.4781 119.7817 111.325 113.3148 111.807 107.2349 105.6397 107.0845 121.4416 107.9692 130.5891 119.6399 120.2445 120.1155 120.3927 119.8756 119.7317 125.4215 112.0971 122.4522 118.3429 121.1895 120.4649 118.5603 119.9007 121.539 119.6306 119.5424 120.8269 119.3495 119.9303 120.7201 119.2833 119.0528 121.6639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D59 D60 D61 D62 12 12 9 9 7 7 8 8 5 5 8 8 5 5 5 7 7 7 4 4 9 9 4 4 6 6 5 5 18 18 4 4 19 19 6 6 23 23 2 2 14 14 2 2 13 13 12 12 25 25 12 12 26 26 13 13 27 27 14 14 28 28 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 12 12 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 5 13 14 6 9 6 9 11 19 11 19 20 21 22 20 21 22 10 18 10 18 2 3 2 3 11 23 11 23 10 24 10 24 7 24 7 24 15 25 15 25 16 26 16 26 17 27 17 27 17 28 17 28 1 16 1 16 1 15 1 15 1.4686 -178.6245 15.0556 -166.8773 0.1528 -179.1751 -179.2378 1.4343 0.0512 -179.9644 179.4525 -0.5631 70.3589 -168.6707 -47.5396 -109.0252 11.9452 133.0763 -0.2809 179.6866 179.0514 -0.9811 -157.7364 22.159 22.9325 -157.1721 0.2012 -179.8339 -179.7659 0.199 -0.1309 179.8824 179.8847 -0.102 0.0041 179.9908 -179.9609 0.0258 177.7334 -2.8494 -0.1442 179.2731 -177.8645 2.1389 0.2689 -179.7277 -0.0718 179.9275 -179.4934 0.5059 -0.1744 179.9271 179.8222 -0.0764 -179.8885 0.1621 0.1122 -179.8373 -179.9849 -0.0354 -0.0872 179.8624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 7626 NPrTT= 38878 LenC2= 6869 LenP2D= 22723. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 6.94D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00328 0.01152 0.01562 0.01626 0.01719 0.01986 0.02016 0.02053 0.02059 0.02085 0.02090 0.02090 0.02106 0.02107 0.02117 0.02122 0.02126 0.02127 0.02142 0.02158 0.02175 0.06047 0.07140 0.07278 0.14957 0.15976 0.15994 0.16000 0.16000 0.16003 0.16003 0.16013 0.16064 0.16069 0.16169 0.18009 0.20216 0.21989 0.22138 0.22653 0.23085 0.24360 0.24709 0.24997 0.25038 0.25464 0.27251 0.32623 0.33354 0.33505 0.33988 0.34197 0.34349 0.34550 0.34591 0.34692 0.34860 0.34892 0.35002 0.35168 0.37269 0.39321 0.40713 0.41656 0.41948 0.43317 0.43742 0.44949 0.45842 0.45915 0.46096 0.46164 0.46697 0.51597 0.58146 0.68327 0.90905 RFO step: Lambda=-7.34716328D-08. 1 2 0.00048058 0.00000013 0.00000021 0.00000019 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 R29 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 A45 A46 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 D59 D60 D61 D62 3.71120 2.68598 2.68738 2.36843 2.71440 2.68173 2.86694 2.69212 2.81537 2.65708 2.06353 2.66620 2.07109 2.08637 2.08522 2.08631 2.67194 2.06908 2.07070 2.67631 2.67336 2.67287 2.05874 2.66270 2.06698 2.66089 2.06669 2.66691 2.06608 2.18504 2.05177 2.16312 2.06830 2.09442 2.09953 2.08923 2.11371 2.06894 2.10054 2.13163 2.06673 2.08483 1.94968 1.92304 1.94854 1.90007 1.83961 1.90033 2.14242 1.92939 2.21138 2.08309 2.09678 2.10331 2.09175 2.09205 2.09938 2.20430 1.97097 2.10790 2.07432 2.10809 2.10077 2.09750 2.07979 2.10590 2.09544 2.08444 2.10331 2.07595 2.09884 2.10840 2.08586 2.08207 2.11526 0.00979 -3.13170 0.03277 -3.11486 -0.00043 -3.13913 3.14130 0.00260 0.00090 -3.14119 -3.14083 0.00027 1.02007 3.13437 -1.03494 -2.12138 -0.00708 2.10680 -0.00031 -3.14112 3.13841 -0.00240 -3.12503 0.01667 0.01944 -3.12204 0.00061 -3.14068 3.14141 0.00012 -0.00062 3.14089 3.14147 -0.00020 -0.00015 3.14152 3.14113 -0.00038 3.13415 -0.00955 -0.00097 3.13851 -3.13525 0.00589 0.00068 -3.14136 0.00049 -3.14136 -3.13900 0.00233 0.00009 3.14118 -3.14104 0.00005 -3.14102 0.00028 0.00083 -3.14105 3.14073 -0.00057 -0.00036 3.14152 0.00000 -0.00015 0.00008 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00045 0.00035 0.00006 0.00000 -0.00001 -0.00003 0.00005 0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00006 -0.00001 0.00000 0.00001 -0.00009 -0.00003 0.00002 0.00000 0.00007 -0.00004 0.00003 -0.00001 -0.00002 -0.00001 0.00005 0.00008 -0.00008 -0.00001 -0.00011 0.00006 0.00005 0.00008 -0.00002 -0.00006 -0.00003 0.00007 -0.00004 0.00009 0.00011 0.00001 0.00008 -0.00021 -0.00011 0.00008 0.00013 -0.00021 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00013 -0.00008 0.00021 -0.00011 -0.00005 0.00016 -0.00013 0.00003 0.00011 -0.00002 0.00009 -0.00007 -0.00002 0.00001 0.00001 -0.00010 0.00003 0.00008 0.00052 0.00054 0.00035 0.00025 -0.00002 -0.00008 -0.00005 -0.00011 -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 0.00022 0.00017 -0.00005 0.00019 0.00014 0.00007 0.00010 0.00013 0.00017 0.00000 0.00002 -0.00006 -0.00004 -0.00006 -0.00012 -0.00009 -0.00016 0.00006 0.00004 0.00006 0.00005 -0.00001 0.00001 0.00006 0.00008 -0.00027 -0.00043 -0.00017 -0.00033 0.00024 0.00020 0.00015 0.00011 0.00006 0.00005 0.00022 0.00020 -0.00002 0.00000 0.00002 0.00005 0.00003 0.00006 0.00005 0.00008 -0.00005 -0.00009 -0.00007 -0.00011 -0.00001 -0.00015 0.00002 0.00003 -0.00001 0.00002 -0.00002 -0.00003 0.00009 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00001 -0.00006 -0.00003 0.00003 0.00000 0.00005 0.00005 -0.00010 -0.00003 0.00002 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00002 0.00002 -0.00004 0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00008 0.00004 0.00004 -0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00001 -0.00007 -0.00009 -0.00019 -0.00020 0.00009 0.00009 -0.00002 -0.00002 -0.00005 -0.00004 0.00005 0.00006 0.00051 0.00047 0.00045 0.00040 0.00036 0.00034 -0.00007 -0.00004 -0.00007 -0.00004 0.00005 0.00004 0.00006 0.00004 0.00001 0.00007 -0.00002 0.00004 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00004 -0.00006 0.00011 0.00021 0.00012 0.00023 -0.00012 -0.00005 -0.00014 -0.00007 -0.00003 -0.00001 -0.00014 -0.00011 0.00006 0.00004 -0.00001 -0.00003 0.00006 -0.00004 0.00004 -0.00006 -0.00007 0.00003 -0.00005 0.00005 0.00005 -0.00060 0.00037 0.00009 0.00000 0.00001 -0.00006 0.00002 0.00009 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00006 0.00002 0.00000 0.00001 -0.00008 -0.00004 0.00003 0.00000 0.00007 -0.00003 0.00005 0.00000 0.00001 0.00000 -0.00002 0.00006 -0.00005 -0.00001 -0.00006 0.00012 -0.00005 0.00005 0.00000 -0.00005 -0.00002 0.00003 -0.00001 0.00009 0.00013 0.00003 0.00005 -0.00018 -0.00014 0.00014 0.00010 -0.00024 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00021 -0.00004 0.00025 -0.00012 -0.00006 0.00018 -0.00017 0.00004 0.00013 -0.00003 0.00009 -0.00006 0.00000 0.00001 -0.00002 -0.00008 0.00002 0.00006 0.00045 0.00045 0.00016 0.00005 0.00007 0.00001 -0.00007 -0.00013 -0.00010 -0.00009 0.00003 0.00004 0.00048 0.00070 0.00063 0.00034 0.00056 0.00049 0.00001 0.00007 0.00007 0.00013 0.00006 0.00006 0.00000 0.00000 -0.00005 -0.00005 -0.00011 -0.00011 0.00006 0.00007 0.00005 0.00006 0.00001 0.00001 0.00002 0.00001 -0.00017 -0.00022 -0.00005 -0.00010 0.00012 0.00015 0.00001 0.00004 0.00003 0.00004 0.00008 0.00009 0.00004 0.00004 0.00001 0.00001 0.00009 0.00002 0.00009 0.00002 -0.00013 -0.00006 -0.00012 -0.00006 3.71126 2.68538 2.68776 2.36852 2.71440 2.68173 2.86688 2.69214 2.81546 2.65708 2.06355 2.66622 2.07108 2.08637 2.08521 2.08637 2.67196 2.06908 2.07071 2.67623 2.67332 2.67290 2.05873 2.66277 2.06695 2.66094 2.06669 2.66692 2.06608 2.18502 2.05182 2.16307 2.06830 2.09436 2.09965 2.08918 2.11375 2.06894 2.10049 2.13160 2.06676 2.08482 1.94977 1.92317 1.94857 1.90011 1.83943 1.90019 2.14256 1.92948 2.21114 2.08308 2.09679 2.10332 2.09175 2.09205 2.09938 2.20409 1.97093 2.10815 2.07420 2.10803 2.10095 2.09733 2.07983 2.10603 2.09541 2.08453 2.10325 2.07595 2.09885 2.10838 2.08577 2.08209 2.11533 0.01024 -3.13125 0.03293 -3.11481 -0.00037 -3.13913 3.14123 0.00247 0.00080 -3.14128 -3.14080 0.00031 1.02055 3.13507 -1.03431 -2.12104 -0.00652 2.10729 -0.00030 -3.14106 3.13848 -0.00228 -3.12497 0.01673 0.01944 -3.12204 0.00056 -3.14073 3.14130 0.00001 -0.00056 3.14096 3.14153 -0.00014 -0.00014 3.14153 3.14115 -0.00037 3.13398 -0.00977 -0.00102 3.13841 -3.13513 0.00604 0.00070 -3.14132 0.00052 -3.14132 -3.13892 0.00242 0.00013 3.14122 -3.14103 0.00006 -3.14093 0.00030 0.00091 -3.14104 3.14060 -0.00063 -0.00048 3.14147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000017 0.001881 0.000481 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.336562e-08 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 R29 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 10 10 11 12 12 13 13 14 14 15 15 16 16 17 9 12 9 5 7 8 6 9 10 18 11 19 20 21 22 11 23 24 13 14 15 25 16 26 17 27 17 28 1.9639 1.4214 1.4221 1.2533 1.4364 1.4191 1.5171 1.4246 1.4898 1.4061 1.092 1.4109 1.096 1.1041 1.1035 1.104 1.4139 1.0949 1.0958 1.4162 1.4147 1.4144 1.0894 1.409 1.0938 1.4081 1.0936 1.4113 1.0933 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 9 5 5 7 4 4 6 5 5 10 4 4 11 4 4 4 20 20 21 2 2 3 6 6 11 7 7 10 2 2 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 7 8 8 6 9 9 10 18 18 11 19 19 20 21 22 21 22 22 3 5 5 11 23 23 10 24 24 13 14 14 15 25 25 16 26 26 17 27 27 17 28 28 15 16 16 125.1937 117.5576 123.9374 118.505 120.0014 120.2945 119.7039 121.1065 118.5416 120.3519 122.1333 118.4149 119.4518 111.7083 110.1822 111.643 108.8658 105.4017 108.8809 122.7516 110.5457 126.7028 119.3525 120.1368 120.5107 119.8487 119.8656 120.2857 126.2971 112.9285 120.7735 118.8499 120.7848 120.3653 120.178 119.1631 120.659 120.0598 119.4293 120.5109 118.9433 120.2544 120.8023 119.5108 119.2937 121.1955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 12 12 9 9 7 7 8 8 5 5 8 8 5 5 5 7 7 7 4 4 9 9 4 4 6 6 5 5 18 18 4 4 19 19 6 6 23 23 2 2 14 14 2 2 13 13 12 12 25 25 12 12 26 26 13 13 27 27 14 14 28 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 12 12 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 5 13 14 6 9 6 9 11 19 11 19 20 21 22 20 21 22 10 18 10 18 2 3 2 3 11 23 11 23 10 24 10 24 7 24 7 24 15 25 15 25 16 26 16 26 17 27 17 27 17 28 17 28 1 16 1 16 1 15 1 0.5609 -179.4333 1.8778 -178.4681 -0.0248 -179.8592 179.9834 0.149 0.0516 -179.9769 -179.9561 0.0154 58.4457 179.5863 -59.2976 -121.5461 -0.4054 120.7106 -0.0178 -179.9731 179.8176 -0.1377 -179.0511 0.955 1.114 -178.8799 0.0349 -179.9475 179.9894 0.007 -0.0355 179.9599 179.9932 -0.0113 -0.0087 179.9959 179.9736 -0.0218 179.5736 -0.5472 -0.0556 179.8236 -179.6364 0.3376 0.0391 -179.9869 0.0281 -179.9865 -179.8516 0.1337 0.0053 179.9765 -179.9682 0.003 -179.9674 0.0161 0.0474 -179.9692 179.9506 -0.0329 -0.0205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.0525999999998 AuxInfo=1/0/N:8,11,10,7,6,15,16,13,14,4,17,12,5,9,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28BrOO1C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s3s5;s6;s7s10;s2;s12;s12;s13;s14;s1s15s16;s6;s7;s8;s8;s8;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.046747 0.000000 6.910976 2.277273 0.000000 9.499145 3.627221 3.014212 0.000000 8.328823 2.329217 2.436829 1.412921 0.000000 8.585833 2.655872 3.623605 2.444566 1.408416 0.000000 10.728562 4.726131 4.402417 1.407052 2.426053 2.795038 0.000000 9.628544 4.253643 2.849747 1.488231 2.531533 3.818217 2.505094 0.000000 7.022631 1.404063 1.204348 2.504783 1.475106 2.492641 3.783191 2.934463 0.000000 9.925881 4.032071 4.832816 2.821793 2.430061 1.391585 2.425521 4.309848 3.773521 0.000000 10.918388 4.886952 5.142012 2.434201 2.798136 2.414840 1.393325 3.790449 4.273086 1.401907 0.000000 4.661404 1.393399 2.814817 4.903076 3.674980 4.012787 6.079593 5.296071 2.470204 5.387238 6.279851 0.000000 4.174819 2.480123 2.764477 5.485650 4.427158 5.025446 6.787176 5.562017 3.004028 6.416148 7.179646 1.397321 0.000000 4.168385 2.323132 4.171631 5.899527 4.607978 4.612063 6.937456 6.445242 3.652999 5.885271 6.932711 1.407189 2.458230 0.000000 2.863989 3.718606 4.113176 6.874435 5.801512 6.310422 8.173569 6.903544 4.392701 7.700095 8.530103 2.400824 1.398546 2.816705 0.000000 2.864156 3.614862 5.157654 7.203833 5.936747 5.985039 8.294393 7.626145 4.854713 7.262614 8.320714 2.407314 2.823338 1.393058 2.442522 0.000000 1.909000 4.138857 5.117815 7.607225 6.421604 6.698417 8.823019 7.808416 5.134673 8.050313 9.015928 2.752404 2.416061 2.411527 1.396497 1.400730 0.000000 7.850553 2.296631 3.855558 3.430791 2.164704 1.094372 3.889367 4.693836 2.691685 2.161843 3.411256 3.481160 4.611754 3.865454 5.779059 5.203473 6.008504 0.000000 11.643155 5.706226 5.110032 2.162197 3.414550 3.884388 1.089376 2.704451 4.663021 3.410564 2.153119 7.026791 7.647557 7.929057 9.035883 9.270248 9.747327 4.978728 0.000000 9.303006 4.231492 2.920433 2.149830 2.928480 4.226924 3.171736 1.101913 3.063420 4.819110 4.388806 5.146852 5.416751 6.218864 6.683985 7.343115 7.529381 5.010719 3.361119 0.000000 10.693732 5.333176 3.878167 2.170393 3.453339 4.610493 2.640320 1.097020 4.009657 4.841379 4.028932 6.390696 6.618283 7.538514 7.949116 8.722705 8.887738 5.572841 2.382593 1.770308 0.000000 9.154850 4.147064 2.282240 2.159365 2.791523 4.146389 3.318417 1.106569 2.751514 4.842207 4.505415 5.016270 5.031350 6.297994 6.344096 7.380542 7.384961 4.879060 3.590673 1.759588 1.772346 0.000000 10.299319 4.663314 5.757182 3.910209 3.417831 2.155689 3.410578 5.398222 4.646936 1.088425 2.163611 5.937262 7.053481 6.235925 8.261995 7.576489 8.474620 2.492934 4.306825 5.887187 5.908293 5.912240 0.000000 11.953932 5.943550 6.219156 3.420670 3.889312 3.402404 2.155613 4.659852 5.364241 2.161786 1.091178 7.334513 8.261354 7.923008 9.605062 9.313367 10.057473 4.311839 2.477952 5.260661 4.706792 5.423698 2.489184 0.000000 5.032314 2.778887 2.132332 5.084488 4.214852 5.039142 6.438232 4.958876 2.762693 6.395110 6.992243 2.175036 1.093486 3.449308 2.168496 3.916778 3.411375 4.823364 7.212879 4.899451 5.956757 4.270977 7.141929 8.079092 0.000000 5.034794 2.498584 4.646621 5.819898 4.516200 4.254155 6.688647 6.559060 3.881191 5.390019 6.509766 2.166126 3.434198 1.088490 3.904859 2.170655 3.410823 3.445379 7.705610 6.342597 7.625406 6.580089 5.612811 7.429649 4.334669 0.000000 2.980014 4.625419 4.587342 7.511503 6.542065 7.164976 8.854214 7.373495 5.090715 8.554833 9.310541 3.393337 2.157568 3.908879 1.092188 3.432402 2.169397 6.698255 9.658405 7.164415 8.366794 6.694096 9.164231 10.394424 2.491504 4.997040 0.000000 2.976462 4.478855 6.183834 8.042760 6.756047 6.653585 9.053825 8.545737 5.789250 7.849300 8.970659 3.402444 3.915087 2.156452 3.430633 1.091776 2.171744 5.803231 10.047201 8.231899 9.639729 8.371178 8.047470 9.914974 5.008531 2.507230 4.332771 0.000000 1.4260177 0.1149284 0.1076209 -9.93182 -9.92924 -9.92472 -9.92316 -9.92130 -9.91925 -9.91829 -9.91676 -9.91393 -9.91295 -9.88814 -1.04635 -0.97243 -0.81483 -0.80402 -0.76239 -0.72181 -0.71417 -0.70299 -0.67850 -0.63527 -0.60664 -0.58221 -0.56708 -0.54210 -0.52298 -0.49024 -0.45465 -0.44478 -0.44103 -0.43649 -0.42030 -0.41602 -0.40497 -0.40231 -0.39225 -0.38155 -0.37766 -0.36256 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1.21167 1.23323 1.24223 1.31200 1.32791 1.36013 1.44139 1.46985 1.68437 1.75964 7.69210 22.25714 22.29486 22.49041 22.50245 22.55625 22.56769 22.58842 22.61413 22.63838 22.67679 22.68318 22.70229 22.77242 22.79252 41.51541 41.55742 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81922 -18.77505 -10.04268 -9.97984 -9.96046 -9.93182 -9.92924 -9.92472 -9.92316 -9.92130 -9.91925 -9.91829 -9.91676 -9.91393 -9.91295 -9.88814 -1.04635 -0.97243 -0.81483 -0.80402 -0.76239 -0.72181 -0.71417 -0.70299 -0.67850 -0.63527 -0.60664 -0.58221 -0.56708 -0.54210 -0.52298 -0.49024 -0.45465 -0.44478 -0.44103 -0.43649 -0.42030 -0.41602 -0.40497 -0.40231 -0.39225 -0.38155 -0.37766 -0.36256 -0.35036 -0.34587 -0.33356 -0.32970 -0.32541 -0.32154 -0.31431 -0.31015 -0.26868 -0.25646 -0.24807 -0.24673 -0.23774 -0.23200 -0.21010 -0.09137 -0.05283 -0.04552 -0.04184 -0.03266 -0.00095 0.04304 0.05157 0.05963 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8.784452 2.696318 3.701237 2.477728 1.424608 0.000000 10.959370 4.830097 4.384194 1.419108 2.441966 2.805374 0.000000 9.921918 4.440739 2.806120 1.517119 2.607318 3.896975 2.523975 0.000000 7.186911 1.421357 1.253318 2.538078 1.489830 2.520417 3.816468 3.035049 0.000000 10.143616 4.100750 4.910098 2.869534 2.465005 1.406067 2.444498 4.385166 3.819369 0.000000 11.158220 4.988768 5.183343 2.476769 2.835173 2.434186 1.410890 3.842312 4.324805 1.413929 0.000000 4.767064 1.422103 2.921036 5.030938 3.765369 4.095602 6.206411 5.497868 2.524395 5.492087 6.410815 0.000000 4.256164 2.532320 2.864874 5.575212 4.535074 5.188295 6.894107 5.667104 3.079965 6.592301 7.336158 1.416245 0.000000 4.243237 2.364578 4.305383 6.097643 4.720587 4.659131 7.126021 6.756422 3.724255 5.964466 7.085498 1.414679 2.461151 0.000000 2.926404 3.786194 4.238003 6.989548 5.926056 6.480905 8.303148 7.043658 4.486968 7.886025 8.702808 2.437103 1.414424 2.822639 0.000000 2.925867 3.681872 5.320032 7.412389 6.070215 6.067566 8.495715 7.945060 4.953634 7.370314 8.492299 2.447604 2.847602 1.409041 2.456202 0.000000 1.963884 4.218225 5.275689 7.780691 6.562354 6.839388 8.999640 8.052760 5.243723 8.210892 9.199808 2.803182 2.445099 2.429352 1.408081 1.411268 0.000000 8.030158 2.278625 3.958607 3.457469 2.169900 1.091973 3.897236 4.772893 2.705384 2.172814 3.428824 3.527960 4.793894 3.814219 5.964090 5.213172 6.126473 0.000000 11.884607 5.823285 5.069980 2.166846 3.434052 3.901333 1.095975 2.690119 4.699391 3.434607 2.170801 7.164867 7.740818 8.151744 9.155238 9.503504 9.935020 4.993210 0.000000 9.535463 4.387357 2.553184 2.181671 2.937980 4.276264 3.274162 1.104058 3.013573 4.919179 4.512262 5.295998 5.325943 6.592959 6.654755 7.705003 7.715407 5.036987 3.476070 0.000000 11.014821 5.507612 3.894616 2.162031 3.499978 4.638721 2.583739 1.103451 4.116947 4.843430 3.994469 6.597120 6.759171 7.840627 8.126414 9.043788 9.153214 5.609491 2.276918 1.795665 0.000000 9.545563 4.404752 2.551007 2.180834 2.942239 4.278359 3.268564 1.104028 3.021734 4.917322 4.507227 5.311154 5.319987 6.623023 6.650900 7.731548 7.727246 5.040820 3.467803 1.756493 1.795809 0.000000 10.504516 4.713650 5.853121 3.964441 3.455453 2.172955 3.440314 5.479966 4.692536 1.094911 2.184031 6.026846 7.244663 6.266155 8.460102 7.640543 8.621713 2.507574 4.342906 5.996210 5.913912 5.994017 0.000000 12.204192 6.052749 6.261394 3.461560 3.930885 3.430700 2.175094 4.699069 5.420561 2.182338 1.095767 7.473626 8.426162 8.086011 9.786826 9.494933 10.251020 4.340968 2.495430 5.397229 4.648295 5.390415 2.522425 0.000000 5.104442 2.823534 2.193390 5.123487 4.316643 5.237248 6.511261 4.954510 2.832035 6.603126 7.149644 2.184488 1.089437 3.450492 2.178388 3.937036 3.433841 5.066804 7.251861 4.560018 6.014041 4.534124 7.384494 8.244603 0.000000 5.106121 2.526724 4.782033 6.056343 4.625311 4.236675 6.908537 6.935809 3.945366 5.415843 6.657214 2.169281 3.443643 1.093800 3.916284 2.180276 3.428683 3.248894 7.978685 6.867061 7.978212 6.908298 5.552781 7.588415 4.343854 0.000000 3.029386 4.692084 4.694330 7.594973 6.662762 7.359681 8.960460 7.447066 5.182402 8.763803 9.483716 3.428300 2.171815 3.916285 1.093647 3.446635 2.177710 6.928974 9.739733 6.993645 8.492399 6.977605 9.401741 10.576918 2.502542 5.009926 0.000000 3.032387 4.540108 6.350649 8.271813 6.885894 6.703292 9.271560 8.907631 5.884898 7.925527 9.136083 3.439752 3.940926 2.175574 3.447816 1.093324 2.183410 5.753791 10.310623 8.693983 9.998489 8.727912 8.059981 10.091208 5.030359 2.517662 4.351294 0.000000 1.4012488 0.1102158 0.1022513 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7626 NPrTT= 38878 LenC2= 6827 LenP2D= 22497. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 7.18D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -702.716486166884 -702.715307235200 0.001178931684 -702.895934034159 -0.180626798958 -702.898011611290 -0.002077577131 -702.994454132879 -0.096442521590 -703.009744891639 -0.015290758760 -703.010507587375 -0.000762695737 -703.010688640998 -0.000181053622 -703.010694468172 -0.000005827174 -703.010694936238 -0.000000468067 -703.010695006111 -0.000000069873 -703.010695018659 -0.000000012547 -703.010695019258 -0.000000000600 -703.010695019372 -0.000000000114 -703.010695019367 0.000000000005 -703.010695019 15 6.915320758701e+02 -3.738855232666e+03 1.291185529074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030545. IVT= 132669 IEndB= 132669 NGot= 939524096 MDV= 764144147 LenX= 764144147 LenY= 764106457 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.26004779e+00 2.53164211e-01 4.09325615e-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 25 26 27 28 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.020744290 0.000481256 -0.000034959 -0.006463015 0.008069994 0.009946323 0.012904492 -0.046103324 -0.055153765 -0.005451220 -0.002128615 -0.004124155 -0.000493406 -0.001142269 -0.001272744 0.010228418 0.007941875 0.003512179 -0.001524839 -0.004999155 -0.002528145 0.004873631 -0.013892576 -0.014791067 -0.015027893 0.038183723 0.045333470 -0.003239953 0.007793751 0.004765995 -0.011008423 0.006145024 0.005431985 -0.002707073 0.003955780 0.008268287 -0.002665759 -0.005352264 -0.013303381 -0.000442985 -0.000741629 -0.001661559 0.005441789 -0.002870599 -0.006840846 0.006023731 0.004363793 0.009939216 -0.002241700 -0.000221438 -0.000138140 -0.001080480 -0.001004914 -0.000512951 -0.002495900 -0.003061402 -0.001309011 0.002223413 -0.002604816 0.001536090 -0.005845772 0.000352222 0.002069363 -0.001281787 -0.000532854 0.002909600 -0.000471712 0.003910144 0.002058372 -0.003123909 0.000848005 0.000908978 0.002721323 0.001446460 0.003052301 -0.002175372 0.000920874 0.001765403 0.001088962 -0.000113608 -0.000471520 0.001491151 0.000356562 0.000644680 0.055153765 0.011645779 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -703.022120921262 -703.022244348402 -0.000123427141 -703.022244346022 0.000000002380 -703.022244642591 -0.000000296569 -703.022244915157 -0.000000272566 -703.022244926247 -0.000000011090 -703.022244926276 -0.000000000029 -703.022244926325 -0.000000000049 -703.022244926340 -0.000000000015 -703.022244926 9 6.906635203826e+02 -3.704169879328e+03 1.274379846233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030545. IVT= 132669 IEndB= 132669 NGot= 939524096 MDV= 764144147 LenX= 764144147 LenY= 764106457 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= 18721 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.826237 -18.773296 -10.046555 -9.987456 -9.967945 -9.939059 -9.937727 -9.930788 -9.928701 -9.927473 -9.925353 -9.922720 -9.922658 -9.919821 -9.918025 -9.893046 -1.023986 -0.952753 -0.808220 -0.797102 -0.755439 -0.716323 -0.710717 -0.700195 -0.678889 -0.634117 -0.604948 -0.579562 -0.565931 -0.541381 -0.523082 -0.487579 -0.452489 -0.443121 -0.438693 -0.423551 -0.420372 -0.414592 -0.405866 -0.400837 -0.393569 -0.376549 -0.376080 -0.354776 -0.349325 -0.346038 -0.333724 -0.326673 -0.325040 -0.320249 -0.315220 -0.309376 -0.267568 -0.257178 -0.247271 -0.244986 -0.236582 -0.233724 -0.213934 -0.099295 -0.057306 -0.050382 -0.049074 -0.046533 -0.005417 0.043275 0.049336 0.051374 0.057943 0.085535 0.090835 0.095607 0.103704 0.109173 0.119174 0.130385 0.133554 0.141942 0.148380 0.155352 0.159402 0.168386 0.175053 0.175960 0.195753 0.204998 0.214367 0.220502 0.233400 0.237348 0.248699 0.258797 0.259658 0.270258 0.279336 0.285866 0.289515 0.297011 0.309806 0.319040 0.328473 0.335780 0.340389 0.342894 0.343790 0.350297 0.359064 0.359568 0.364757 0.369467 0.374591 0.386613 0.388690 0.394245 0.395892 0.397862 0.403005 0.408273 0.411393 0.416868 0.419617 0.435424 0.444137 0.452178 0.452742 0.466031 0.480398 0.496667 0.513291 0.525344 0.527672 0.546485 0.581117 0.594523 0.599476 0.603715 0.616103 0.626846 0.646838 0.679173 0.702829 0.721563 0.723392 0.733620 0.753072 0.788032 0.814001 0.856781 0.881726 0.897589 0.911697 0.922598 0.935639 0.950561 0.965701 0.986520 0.999325 1.002226 1.014645 1.038254 1.073628 1.089185 1.092832 1.132759 1.166814 1.181947 1.214491 1.229319 1.245310 1.321085 1.327306 1.379140 1.446863 1.467577 1.707618 1.747176 7.449937 22.251269 22.289602 22.485003 22.497406 22.550811 22.561646 22.582094 22.603157 22.633079 22.665753 22.671219 22.686461 22.752229 22.770113 41.515455 41.549197 29.114885 29.116329 15.956414 15.957486 15.957392 15.955947 15.953661 15.955115 15.954870 15.954386 15.955792 15.954155 15.954445 15.955519 15.954674 15.955548 2.504798 2.794788 1.425891 1.491869 0.997282 1.576580 1.527318 1.620425 1.630494 1.556142 1.715364 1.477501 1.530194 1.477217 1.504013 1.320588 1.421901 1.438260 1.377125 1.347106 1.468640 1.655619 1.700670 1.287429 1.291146 1.012113 1.312207 1.102092 1.477733 1.291700 1.504417 1.030209 1.522158 1.561472 1.583339 1.753224 1.221416 0.761011 1.151663 1.263586 2.467361 1.190697 1.380383 1.802132 1.394468 1.449797 1.431663 1.550869 1.912238 0.286091 2.376607 0.307292 0.428378 1.674275 1.284790 1.828786 1.213009 1.410289 1.217013 1.255569 1.234405 1.602031 1.676979 1.328886 1.204124 1.385342 1.406394 0.925729 1.243412 1.129758 1.677170 1.432002 1.216534 1.558382 1.344082 1.634246 1.422896 1.376547 1.320886 1.522350 1.355231 1.313894 1.269985 1.319012 1.985329 1.722284 1.454811 1.371251 1.839000 1.669903 1.674843 1.402878 1.712303 1.477173 1.846410 1.870770 1.950692 1.450092 2.075099 1.541772 1.607653 2.228809 1.997546 2.334131 1.474856 2.009796 2.395804 1.713812 1.730475 1.174042 1.494895 2.122933 1.999215 1.913210 1.619179 2.465328 2.403244 2.930672 2.514808 2.532537 2.622936 2.463623 1.886832 2.306871 2.661478 2.520560 2.474394 2.315663 2.184652 2.593421 2.707029 2.538090 2.829233 2.996040 2.846339 2.853959 2.958935 2.904049 2.911912 2.916543 2.902714 2.943495 3.008239 2.988811 2.846223 2.550203 2.740614 2.648601 2.594704 2.962955 2.884389 2.759087 2.804551 2.825274 2.826065 2.905064 3.012812 2.945496 5.131831 5.378053 3.354195 57.405034 57.408244 57.405598 57.402424 57.407771 57.404445 57.405547 57.390619 57.396008 57.394156 57.394366 57.394257 57.381788 57.381757 105.847499 105.840108 6.906635203826D+02 PT2707.400S Wed Jan 3 23:21:24 2018 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 28 Br O O C C C C C C C C C C C C C C H H H H H H H H H H H 0.020003 -0.307394 -0.207905 0.353727 0.079429 -0.314405 -0.417813 -0.823655 0.145859 -0.244181 -0.212503 0.391402 -0.303021 -0.399466 -0.164694 -0.143025 -0.251851 0.268205 0.244756 0.239358 0.225906 0.270018 0.238557 0.234857 0.305400 0.266792 0.252450 0.253193 0.00000 -9.93906 -9.93773 -9.93079 -9.92870 -9.92747 -9.92535 -9.92272 -9.92266 -9.91982 -9.91802 -9.89305 -1.02399 -0.95275 -0.80822 -0.79710 -0.75544 -0.71632 -0.71072 -0.70019 -0.67889 -0.63412 -0.60495 -0.57956 -0.56593 -0.54138 -0.52308 -0.48758 -0.45249 -0.44312 -0.43869 -0.42355 -0.42037 -0.41459 -0.40587 -0.40084 -0.39357 -0.37655 -0.37608 -0.35478 -0.34932 -0.34604 -0.33372 -0.32667 -0.32504 -0.32025 -0.31522 -0.30938 -0.26757 -0.25718 -0.24727 -0.24499 -0.23658 -0.23372 -0.21393 -0.09929 -0.05731 -0.05038 -0.04907 -0.04653 -0.00542 0.04327 0.04934 0.05137 0.05794 0.08554 0.09084 0.09561 0.10370 0.10917 0.11917 0.13038 0.13355 0.14194 0.14838 0.15535 0.15940 0.16839 0.17505 0.17596 0.19575 0.20500 0.21437 0.22050 0.23340 0.23735 0.24870 0.25880 0.25966 0.27026 0.27934 0.28587 0.28951 0.29701 0.30981 0.31904 0.32847 0.33578 0.34039 0.34289 0.34379 0.35030 0.35906 0.35957 0.36476 0.36947 0.37459 0.38661 0.38869 0.39425 0.39589 0.39786 0.40301 0.40827 0.41139 0.41687 0.41962 0.43542 0.44414 0.45218 0.45274 0.46603 0.48040 0.49667 0.51329 0.52534 0.52767 0.54649 0.58112 0.59452 0.59948 0.60372 0.61610 0.62685 0.64684 0.67917 0.70283 0.72156 0.72339 0.73362 0.75307 0.78803 0.81400 0.85678 0.88173 0.89759 0.91170 0.92260 0.93564 0.95056 0.96570 0.98652 0.99932 1.00223 1.01465 1.03825 1.07363 1.08918 1.09283 1.13276 1.16681 1.18195 1.21449 1.22932 1.24531 1.32108 1.32731 1.37914 1.44686 1.46758 1.70762 1.74718 7.44994 22.25127 22.28960 22.48500 22.49741 22.55081 22.56165 22.58209 22.60316 22.63308 22.66575 22.67122 22.68646 22.75223 22.77011 41.51545 41.54920 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 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1.14236 0.21610 -1.04365 -0.00923 0.31275 0.00783 -1.23350 0.44176 0.31779 0.05683 -1.29561 -0.26015 0.21458 -0.49160 0.08303 1.09808 -0.08288 0.47601 0.19498 0.21111 -0.19574 -0.01613 -0.01983 -0.11947 0.31672 -0.93256 -0.36173 -0.79676 -2.19588 1.09805 -0.36588 -0.45578 -1.31028 1.14985 -1.50594 0.70389 0.01909 0.48445 0.31810 -1.06335 -0.50744 -0.29213 -0.01554 -0.66445 0.08681 -0.16571 -0.09093 -0.63043 0.06138 -0.59450 -1.38612 0.50373 -0.59841 -0.01760 -1.29754 0.98992 0.59032 -0.04163 -0.39248 -0.03666 -3.04416 -0.56729 -0.68862 -0.69226 0.84480 1.16719 0.19164 -2.24403 2.01962 -0.60238 0.09991 -0.43762 -0.81036 -0.07683 0.00871 0.02910 0.09985 -0.12138 0.00783 -0.01655 -0.03393 0.00035 -0.00079 -0.01704 -0.01663 0.07290 -0.03057 -0.04172 0.01703 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21412 0.78426 0.92890 1.36551 1.36497 0.17520 0.54933 0.55022 0.00717 0.02532 0.02497 1.13230 0.85937 0.94237 0.89903 0.99914 1.21725 1.22785 0.20383 0.41136 0.42855 1.13251 0.85915 0.97336 0.86804 1.30095 1.04482 1.03589 0.41640 0.29753 0.31302 1.17446 0.81387 0.76107 0.41377 0.91423 0.83365 0.80552 -0.13783 0.00474 0.05634 1.17432 0.81385 0.74685 0.51338 0.87637 0.87729 0.86008 -0.04215 0.02233 0.08223 1.17441 0.81396 0.75653 0.55880 0.95259 0.84061 0.80968 0.08640 0.15530 0.16908 1.17440 0.81405 0.75427 0.54037 0.92364 0.85682 0.83137 0.13039 0.18165 0.19564 1.17418 0.81429 0.72489 0.72964 0.94401 0.88923 0.90189 0.21345 0.18559 0.20043 1.17464 0.81373 0.80262 0.27101 0.87942 0.78130 0.77648 0.08978 0.12629 0.13216 1.17440 0.81414 0.75376 0.53057 0.91150 0.86413 0.83666 -0.04220 0.18631 0.20420 1.17445 0.81412 0.76049 0.52223 0.94115 0.84032 0.81194 0.11702 0.09682 0.13712 1.17446 0.81405 0.77409 0.30940 0.73132 0.90211 0.89463 -0.07721 0.03300 0.05042 1.17436 0.81410 0.75453 0.53635 0.91580 0.86069 0.84813 0.00507 0.19852 0.19737 1.17436 0.81408 0.75244 0.55348 0.91876 0.85459 0.84923 0.07580 0.19712 0.20526 1.17439 0.81407 0.75522 0.53518 0.91608 0.85095 0.84560 -0.02757 0.14011 0.15702 1.17439 0.81411 0.75669 0.51245 0.91384 0.85511 0.84554 -0.03107 0.15619 0.15285 1.17453 0.81403 0.74804 0.66703 0.75438 0.88821 0.88288 -0.01493 0.15334 0.16367 0.51283 0.21724 0.51599 0.24746 0.50481 0.24702 0.51303 0.27341 0.50474 0.24648 0.51518 0.24980 0.51527 0.25116 0.50490 0.18395 0.51105 0.23116 0.51171 0.23665 0.51198 0.23440 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 28 Br O O C C C C C C C C C C C C C C H H H H H H H H H H H 0.010034 -0.321063 -0.241673 0.360168 0.075451 -0.317348 -0.402588 -0.777595 0.152571 -0.233468 -0.215654 0.393739 -0.304912 -0.395123 -0.161045 -0.150104 -0.231174 0.269935 0.236556 0.248163 0.213562 0.248780 0.235017 0.233573 0.311153 0.257785 0.251641 0.253621 0.00000 -1.32938074e+00 3.66644196e-01 3.78855858e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3789 0.9319 0.9630 3.6350 -104.1233 -105.2390 -106.3285 0.0068 -0.6884 7.4273 1.1070 -0.0087 -1.0982 0.0068 -0.6884 7.4273 -328.4166 6.7634 -17.6453 -61.6607 -4.7997 -4.3872 -58.1095 10.2853 4.0888 0.3795 -8964.7295 -695.3346 -559.9335 -266.0365 -80.5157 -243.0257 -218.8427 -24.1553 -221.6069 -1599.5621 -1600.5179 -186.2918 56.2029 -9.1118 -91.5024 0 -703.0222449 5.751E-9 3.808E-5 0.8230025,-0.0064898,-0.8165128,0.0050778,-0.5117953,5.5219838 C01 [X(C14H11Br1O2)] -1.3293807 0.3666442 0.3788559 @ 0.000003450 -0.000001630 -0.000007632 -0.000181834 -0.000085514 -0.000076165 -0.000010689 -0.000016876 -0.000019653 0.000000639 -0.000006744 0.000007035 -0.000023044 -0.000012781 -0.000024585 -0.000004310 -0.000005658 0.000001877 -0.000012403 -0.000006565 -0.000005124 -0.000019392 0.000017227 0.000061431 0.000152897 0.000104862 0.000100538 0.000009523 0.000009456 0.000010257 -0.000005222 -0.000001573 0.000000137 0.000133538 -0.000008024 -0.000009005 -0.000037865 -0.000004138 -0.000008138 -0.000035565 0.000025358 0.000022890 -0.000003380 -0.000007605 -0.000010834 0.000007419 -0.000006448 -0.000008865 0.000012656 0.000007797 0.000006673 0.000002403 0.000005437 0.000002062 0.000000989 0.000002408 0.000003184 0.000003605 0.000000522 -0.000012653 0.000003405 0.000002572 -0.000017980 0.000005601 -0.000005429 -0.000018313 0.000000499 -0.000001554 0.000004574 -0.000000683 0.000000896 0.000005808 -0.000011433 0.000001696 0.000001535 0.000000869 -0.000008022 -0.000006082 0.000004584 0.000002056 -0.000002054 0.000003746 -0.000001724 -0.000000919 280.0525999999998 AuxInfo=1/0/N:8,11,10,7,6,15,16,13,14,4,17,12,5,9,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28BrOO1C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s3s5;s6;s7s10;s2;s12;s12;s13;s14;s1s15s16;s6;s7;s8;s8;s8;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000230956 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H11BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.0525999999998 0 1 AuxInfo=1/0/N:8,11,10,7,6,15,16,13,14,4,17,12,5,9,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28BrOO1C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s3s5;s6;s7s10;s2;s12;s12;s13;s14;s1s15s16;s6;s7;s8;s8;s8;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11542.inp" -scrdir="/scratch/" chk=000230956-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 000230956 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 79 16 16 12 12 12 12 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 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 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 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| 0.000282 0.000058 0.084291 0.032814 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.857565e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1036.1043043881 193 447 193 59 59 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 28 28 28 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 0 280.0525999999998 AuxInfo=1/0/N:8,11,10,7,6,15,16,13,14,4,17,12,5,9,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28BrOO1C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s3s5;s6;s7s10;s2;s12;s12;s13;s14;s1s15s16;s6;s7;s8;s8;s8;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.181070 0.000000 7.120522 2.349156 0.000000 9.724889 3.737952 2.972869 0.000000 8.524178 2.392946 2.454048 1.436397 0.000000 8.784452 2.696318 3.701237 2.477728 1.424608 0.000000 10.959370 4.830097 4.384195 1.419108 2.441966 2.805374 0.000000 9.921918 4.440739 2.806121 1.517119 2.607318 3.896975 2.523975 0.000000 7.186911 1.421357 1.253318 2.538078 1.489829 2.520417 3.816467 3.035049 0.000000 10.143616 4.100750 4.910098 2.869533 2.465005 1.406067 2.444498 4.385166 3.819368 0.000000 11.158219 4.988768 5.183343 2.476768 2.835173 2.434186 1.410889 3.842312 4.324804 1.413929 0.000000 4.767065 1.422102 2.921035 5.030938 3.765369 4.095602 6.206410 5.497868 2.524395 5.492086 6.410815 0.000000 4.256164 2.532320 2.864873 5.575212 4.535074 5.188295 6.894106 5.667105 3.079965 6.592300 7.336157 1.416245 0.000000 4.243236 2.364578 4.305382 6.097644 4.720587 4.659131 7.126021 6.756422 3.724255 5.964465 7.085498 1.414679 2.461150 0.000000 2.926403 3.786194 4.238003 6.989549 5.926056 6.480906 8.303148 7.043660 4.486968 7.886025 8.702808 2.437103 1.414425 2.822639 0.000000 2.925867 3.681872 5.320031 7.412390 6.070215 6.067566 8.495714 7.945060 4.953634 7.370314 8.492299 2.447605 2.847602 1.409041 2.456201 0.000000 1.963884 4.218225 5.275689 7.780691 6.562354 6.839388 8.999639 8.052760 5.243724 8.210892 9.199808 2.803183 2.445099 2.429352 1.408080 1.411268 0.000000 8.030157 2.278625 3.958607 3.457469 2.169901 1.091973 3.897236 4.772894 2.705384 2.172814 3.428824 3.527959 4.793893 3.814219 5.964090 5.213172 6.126473 0.000000 11.884607 5.823284 5.069980 2.166846 3.434052 3.901333 1.095975 2.690119 4.699390 3.434607 2.170801 7.164866 7.740818 8.151744 9.155238 9.503504 9.935020 4.993210 0.000000 9.535463 4.387356 2.553185 2.181671 2.937980 4.276264 3.274162 1.104057 3.013573 4.919179 4.512261 5.295998 5.325942 6.592959 6.654756 7.705003 7.715408 5.036988 3.476070 0.000000 11.014820 5.507611 3.894616 2.162031 3.499978 4.638721 2.583739 1.103450 4.116947 4.843430 3.994468 6.597119 6.759170 7.840627 8.126415 9.043787 9.153213 5.609491 2.276918 1.795664 0.000000 9.545562 4.404751 2.551008 2.180834 2.942238 4.278358 3.268564 1.104028 3.021733 4.917321 4.507226 5.311153 5.319987 6.623023 6.650901 7.731548 7.727246 5.040820 3.467802 1.756493 1.795808 0.000000 10.504516 4.713650 5.853120 3.964441 3.455453 2.172955 3.440313 5.479965 4.692535 1.094911 2.184031 6.026846 7.244662 6.266156 8.460102 7.640543 8.621712 2.507574 4.342906 5.996210 5.913911 5.994017 0.000000 12.204192 6.052749 6.261394 3.461560 3.930886 3.430700 2.175095 4.699069 5.420560 2.182339 1.095768 7.473626 8.426162 8.086011 9.786826 9.494933 10.251020 4.340968 2.495431 5.397229 4.648295 5.390415 2.522425 0.000000 5.104441 2.823534 2.193390 5.123487 4.316643 5.237248 6.511261 4.954511 2.832035 6.603126 7.149644 2.184487 1.089436 3.450492 2.178388 3.937036 3.433841 5.066804 7.251861 4.560019 6.014041 4.534124 7.384494 8.244603 0.000000 5.106121 2.526725 4.782032 6.056343 4.625311 4.236676 6.908537 6.935810 3.945366 5.415842 6.657214 2.169281 3.443643 1.093801 3.916284 2.180276 3.428682 3.248894 7.978685 6.867061 7.978212 6.908298 5.552781 7.588415 4.343854 0.000000 3.029386 4.692083 4.694330 7.594972 6.662761 7.359681 8.960459 7.447066 5.182402 8.763803 9.483716 3.428300 2.171814 3.916284 1.093647 3.446635 2.177710 6.928974 9.739732 6.993645 8.492398 6.977605 9.401740 10.576918 2.502541 5.009925 0.000000 3.032387 4.540108 6.350649 8.271813 6.885894 6.703292 9.271560 8.907631 5.884898 7.925527 9.136083 3.439753 3.940926 2.175574 3.447815 1.093324 2.183409 5.753791 10.310623 8.693983 9.998489 8.727912 8.059982 10.091208 5.030359 2.517662 4.351294 0.000000 C14H11BrO2 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 0 280.0525999999998 AuxInfo=1/0/N:8,11,10,7,6,15,16,13,14,4,17,12,5,9,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28BrOO1C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s3s5;s6;s7s10;s2;s12;s12;s13;s14;s1s15s16;s6;s7;s8;s8;s8;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4012490 0.1102158 0.1022513 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= 7626 NPrTT= 38878 LenC2= 6827 LenP2D= 22497. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 7.18D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -702.734576059539 -702.669803245358 0.064772814181 -702.890117105137 -0.220313859779 -702.868281461536 0.021835643601 -702.981055988148 -0.112774526612 -703.021169453853 -0.040113465705 -703.021856669264 -0.000687215411 -703.022196584918 -0.000339915654 -703.022209306802 -0.000012721885 -703.022209892603 -0.000000585800 -703.022210179031 -0.000000286429 -703.022210198325 -0.000000019294 -703.022210200178 -0.000000001853 -703.022210200590 -0.000000000411 -703.022210200639 -0.000000000050 -703.022210200640 0.000000000000 -703.022210201 16 6.906637130110e+02 -3.704170395835e+03 1.274380168235e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=179030861. IVT= 132985 IEndB= 132985 NGot= 402653184 MDV= 227272919 LenX= 227272919 LenY= 227235229 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652707 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=178906442. 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 85 vectors produced by pass 0 Test12= 9.09D-15 1.15D-09 XBig12= 6.31D+02 1.37D+01. AX will form 85 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.09D-15 1.15D-09 XBig12= 1.44D+02 2.63D+00. 84 vectors produced by pass 2 Test12= 9.09D-15 1.15D-09 XBig12= 9.17D-01 2.03D-01. 84 vectors produced by pass 3 Test12= 9.09D-15 1.15D-09 XBig12= 1.19D-03 5.99D-03. 69 vectors produced by pass 4 Test12= 9.09D-15 1.15D-09 XBig12= 2.61D-07 8.21D-05. 12 vectors produced by pass 5 Test12= 9.09D-15 1.15D-09 XBig12= 4.21D-11 6.33D-07. 2 vectors produced by pass 6 Test12= 9.09D-15 1.15D-09 XBig12= 5.77D-15 7.39D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 420 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.432 -6.123 173.247 -0.022 -0.604 67.783 503.725 -14.093 385.487 0.037 -2.015 100.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1513.500S Wed Jan 3 23:28:15 2018 -18.82624 -18.77328 -10.04654 -9.98746 -9.96795 -9.93905 -9.93772 -9.93079 -9.92870 -9.92747 -9.92535 -9.92271 -9.92266 -9.91981 -9.91802 -9.89304 -1.02399 -0.95275 -0.80822 -0.79710 -0.75544 -0.71632 -0.71071 -0.70020 -0.67889 -0.63411 -0.60495 -0.57956 -0.56593 -0.54138 -0.52308 -0.48758 -0.45249 -0.44312 -0.43869 -0.42355 -0.42037 -0.41459 -0.40586 -0.40084 -0.39357 -0.37655 -0.37608 -0.35477 -0.34932 -0.34603 -0.33372 -0.32667 -0.32504 -0.32025 -0.31522 -0.30937 -0.26757 -0.25717 -0.24727 -0.24498 -0.23657 -0.23372 -0.21393 -0.09929 -0.05730 -0.05038 -0.04907 -0.04653 -0.00541 0.04327 0.04934 0.05150 0.05799 0.08555 0.09085 0.09561 0.10371 0.10918 0.11918 0.13039 0.13356 0.14197 0.14838 0.15536 0.15940 0.16838 0.17507 0.17598 0.19574 0.20498 0.21439 0.22051 0.23344 0.23734 0.24871 0.25881 0.25966 0.27027 0.27938 0.28588 0.28952 0.29702 0.30982 0.31902 0.32848 0.33580 0.34042 0.34291 0.34379 0.35030 0.35906 0.35958 0.36475 0.36947 0.37458 0.38664 0.38870 0.39423 0.39588 0.39787 0.40296 0.40829 0.41142 0.41687 0.41963 0.43544 0.44416 0.45220 0.45277 0.46602 0.48038 0.49667 0.51330 0.52531 0.52771 0.54649 0.58114 0.59452 0.59947 0.60372 0.61609 0.62687 0.64675 0.67922 0.70283 0.72154 0.72337 0.73359 0.75307 0.78802 0.81398 0.85682 0.88173 0.89760 0.91171 0.92260 0.93567 0.95056 0.96570 0.98654 0.99935 1.00223 1.01466 1.03815 1.07365 1.08919 1.09283 1.13277 1.16677 1.18194 1.21448 1.22931 1.24531 1.32108 1.32732 1.37913 1.44685 1.46758 1.70765 1.74716 7.44995 22.25127 22.28961 22.48501 22.49741 22.55081 22.56165 22.58210 22.60315 22.63308 22.66576 22.67122 22.68647 22.75223 22.77012 41.51545 41.54921 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 28 Br O O C C C C C C C C C C C C C C H H H H H H H H H H H 0.010069 -0.321075 -0.241777 0.360356 0.075474 -0.317450 -0.402690 -0.777536 0.152767 -0.233525 -0.215611 0.393616 -0.304856 -0.395114 -0.160990 -0.150177 -0.231167 0.269970 0.236598 0.248135 0.213542 0.248747 0.235034 0.233555 0.311133 0.257754 0.251599 0.253614 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O C C C C C C C C C C C C C C 0.010069 -0.321075 -0.241777 0.360356 0.075474 -0.047480 -0.166092 -0.067111 0.152767 0.001509 0.017944 0.393616 0.006277 -0.137359 0.090609 0.103437 -0.231167 0.00000 1.29974113e+00 -5.96221759e-01 -6.21102407e-03 3.14431918e+02 -6.12335686e+00 1.73247066e+02 -2.24435357e-02 -6.04248148e-01 6.77826314e+01 -8.9615 -1.8755 -0.3070 -0.0002 0.0001 0.0003 7.9323 26.5475 41.6250 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 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|A|A|A 7.7354 26.5331 41.6203 65.4427 107.7361 145.4991 156.1356 186.9688 196.0728 231.0069 280.1962 320.5120 322.5824 356.0410 402.6392 410.9655 430.3736 447.3817 489.3671 504.0449 552.0338 605.9173 618.5261 664.8594 673.3341 700.4489 734.6810 763.7925 771.1027 788.9284 821.6052 834.1447 838.3847 883.6252 953.9212 971.7450 975.4008 990.2259 993.5452 997.5890 1002.4685 1044.5625 1051.9898 1059.6714 1107.7068 1132.9642 1154.3486 1178.7790 1193.9660 1207.0029 1226.7587 1284.9709 1287.1455 1363.9936 1374.0343 1393.7278 1404.6343 1426.3774 1456.4365 1460.4173 1468.1426 1475.6542 1573.3257 1574.9247 1593.2146 1608.3167 1626.7877 2991.9398 3076.8504 3092.0692 3127.9167 3143.6813 3159.8693 3160.9801 3166.0539 3180.1076 3189.5146 3218.0025 3.6941 7.2926 8.5606 6.7474 6.1089 4.9453 9.9967 6.7919 1.1183 2.9288 4.9501 6.9036 7.0378 7.6701 4.2918 3.0041 3.2731 4.5911 3.2046 2.9034 6.0748 7.7640 7.3263 6.6870 4.8848 3.7669 1.8618 8.5326 6.0122 1.9115 1.3073 5.7190 1.4466 1.3061 1.3410 1.3857 1.3312 5.0095 2.1281 3.4017 1.3472 1.5826 2.2034 2.3168 1.3221 1.7412 2.0806 1.0662 1.6328 2.9700 3.1902 1.4503 1.2489 6.5460 5.5050 3.6712 1.2962 1.8905 1.0453 2.2947 1.2485 2.4130 6.6791 7.3557 6.8788 6.3182 9.8410 1.0364 1.0959 1.1013 1.0863 1.0913 1.0887 1.0974 1.0920 1.0975 1.0952 1.0942 0.0001 0.0030 0.0087 0.0170 0.0418 0.0617 0.1436 0.1399 0.0253 0.0921 0.2290 0.4178 0.4315 0.5729 0.4099 0.2989 0.3572 0.5414 0.4522 0.4346 1.0907 1.6794 1.6514 1.7416 1.3048 1.0889 0.5921 2.9328 2.1062 0.7010 0.5199 2.3445 0.5991 0.6009 0.7189 0.7709 0.7462 2.8941 1.2377 1.9946 0.7977 1.0174 1.4367 1.5328 0.9558 1.3169 1.6335 0.8729 1.3714 2.5493 2.8287 1.4109 1.2191 7.1755 6.1236 4.2016 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