Gaussian 09 GINC-KIMIK2026 CBGUSER 000259754 EM64L-G09RevD.01 20-Feb-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 371.9705999999998 0 1 AuxInfo=1/0/N:10,12,11,13,14,16,15,17,6,7,18,19,8,9,1,2,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:27BrBrON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;;s3s4s6;s3s5s7;s6;s7;s6;s7;s10;s11;s12;s13;s1s14s16;s2s15s17;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19104.inp" -scrdir="/scratch/" chk=000259754.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 000259754 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 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 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 3 4 4 5 6 6 6 7 7 7 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 8 9 5 8 9 8 10 12 9 11 13 14 20 15 21 16 22 17 23 18 24 19 25 18 26 19 27 1.909 1.909 1.4137 1.414 1.3531 1.344 1.3439 1.4518 1.4064 1.407 1.4517 1.4064 1.407 1.3958 1.0921 1.3958 1.0921 1.3966 1.0949 1.3966 1.0948 1.3981 1.0919 1.3981 1.0919 1.3973 1.0924 1.3973 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 4 8 8 10 9 9 11 3 3 4 3 3 5 6 6 14 7 7 15 6 6 16 7 7 17 10 10 18 11 11 19 12 12 18 13 13 19 1 1 14 2 2 15 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 8 9 10 12 12 11 13 13 4 6 6 5 7 7 14 20 20 15 21 21 16 22 22 17 23 23 18 24 24 19 25 25 18 26 26 19 27 27 14 16 16 15 17 17 103.584 108.8536 108.8627 120.508 119.1765 120.3155 120.5104 119.1741 120.3155 109.3553 118.0199 132.6248 109.3444 117.9982 132.6574 119.8982 119.8781 120.2237 119.8975 119.8779 120.2246 119.7944 119.9735 120.2321 119.7944 119.9737 120.2319 119.1444 120.028 120.8276 119.1451 120.0285 120.8264 119.2148 119.9068 120.8785 119.2148 119.9068 120.8784 119.1493 119.2178 121.6328 119.1491 119.2183 121.6326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 9 9 8 8 8 5 5 4 4 10 10 12 12 8 8 12 12 8 8 10 10 11 11 13 13 9 9 13 13 9 9 11 11 6 6 20 20 7 7 21 21 6 6 22 22 7 7 23 23 10 10 24 24 11 11 25 25 12 12 26 26 13 13 27 27 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 9 9 5 8 8 9 9 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 11 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 18 18 18 18 19 19 19 19 4 6 5 7 9 3 6 3 7 3 4 3 4 14 20 14 20 16 22 16 22 3 5 3 5 15 21 15 21 17 23 17 23 18 24 18 24 19 25 19 25 18 26 18 26 19 27 19 27 1 16 1 16 2 17 2 17 1 14 1 14 2 15 2 15 0.0141 179.9906 0.0174 -179.9989 0.0516 -0.0404 179.9878 -0.0425 179.977 0.0032 179.9731 -179.9933 -0.0234 179.9998 -0.001 -0.0037 179.9955 180.0 0.0014 0.0035 -179.9951 -0.0588 179.9203 179.9459 -0.075 -179.9975 0.0032 -0.0023 179.9984 179.9969 -0.0004 0.0016 -179.9957 0.0029 -179.9982 -179.9963 0.0026 0.0032 179.9993 -179.9975 -0.0014 -0.0024 179.9983 179.9961 -0.0031 -0.0019 -179.9999 179.9954 -0.0026 179.9977 -0.0019 -0.0012 179.9992 179.9953 -0.0036 -0.0008 -179.9997 -179.9979 0.0017 0.0013 -179.9991 -179.9959 0.003 0.0021 -179.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 162 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= 8256 NPrTT= 42009 LenC2= 7251 LenP2D= 23699. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 208 RedAO= T EigKep= 6.95D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01404 0.01405 0.01653 0.01755 0.01823 0.01824 0.01827 0.02016 0.02016 0.02062 0.02062 0.02076 0.02076 0.02106 0.02106 0.02119 0.02119 0.02125 0.02125 0.02129 0.02129 0.02132 0.02132 0.03390 0.13365 0.15930 0.16000 0.16000 0.16000 0.16000 0.16008 0.16058 0.16542 0.17818 0.18008 0.20343 0.22000 0.22036 0.22983 0.23315 0.24000 0.24931 0.25000 0.25000 0.25000 0.25000 0.25019 0.25194 0.34255 0.34258 0.34528 0.34536 0.34558 0.34567 0.34594 0.34667 0.36869 0.38016 0.39015 0.41343 0.41431 0.41661 0.41718 0.41720 0.44832 0.44913 0.45378 0.45599 0.46012 0.46058 0.46266 0.46955 0.52174 0.53019 0.55495 RFO step: Lambda=-4.26783721D-07. 1 2 3 0.00176708 0.00000143 0.00000000 0.00000069 0.00000025 0.00000025 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 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 D63 D64 D65 3.70065 3.70065 2.68327 2.68330 2.70629 2.53348 2.53348 2.75113 2.68407 2.68764 2.75113 2.68407 2.68764 2.66338 2.06757 2.66338 2.06757 2.65992 2.06794 2.65992 2.06794 2.66693 2.06598 2.66693 2.06598 2.67003 2.06615 2.67003 2.06615 1.79295 1.86838 1.86838 2.11595 2.07962 2.08762 2.11596 2.07961 2.08762 1.94754 2.08798 2.24767 1.94753 2.08798 2.24768 2.10067 2.09216 2.09036 2.10066 2.09216 2.09036 2.10014 2.08064 2.10241 2.10014 2.08064 2.10241 2.07825 2.10124 2.10370 2.07825 2.10124 2.10370 2.07884 2.10078 2.10357 2.07883 2.10079 2.10356 2.08036 2.08196 2.12087 2.08036 2.08196 2.12087 -0.00042 -3.14131 -0.00090 -3.14155 -0.00198 0.00147 -3.14090 0.00178 -3.14086 -0.00048 -3.14124 3.14104 0.00028 3.14155 -0.00004 0.00003 -3.14156 -3.14159 0.00002 -0.00007 3.14155 -0.00064 -3.14110 3.14087 0.00040 3.14154 -0.00005 0.00004 -3.14155 -3.14158 0.00004 -0.00007 3.14154 0.00001 3.14159 -3.14158 0.00000 0.00001 3.14159 -3.14159 0.00000 0.00006 -3.14157 -3.14156 0.00000 0.00006 -3.14157 -3.14156 0.00001 3.14159 -0.00003 0.00001 3.14158 -3.14159 -0.00002 0.00001 3.14158 3.14156 -0.00001 0.00000 -3.14157 3.14156 -0.00001 0.00000 -3.14157 0.00002 0.00002 0.00013 0.00012 0.00004 -0.00003 -0.00003 0.00003 0.00006 0.00001 0.00003 0.00006 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00007 -0.00001 0.00007 -0.00001 0.00005 0.00001 0.00005 0.00001 0.00003 0.00001 0.00003 0.00001 0.00006 0.00006 0.00006 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00009 -0.00001 0.00010 -0.00009 -0.00001 0.00010 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00004 0.00002 0.00003 -0.00004 0.00002 -0.00001 0.00004 0.00001 0.00010 -0.00008 -0.00004 -0.00009 -0.00005 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00002 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 0.00007 -0.00007 -0.00007 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00023 -0.00011 -0.00011 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00022 -0.00007 -0.00015 0.00022 -0.00007 -0.00015 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00009 0.00028 -0.00002 0.00064 -0.00048 -0.00022 -0.00057 -0.00024 0.00015 -0.00013 0.00017 -0.00010 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00019 -0.00017 0.00021 -0.00014 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00031 -0.00031 0.00028 0.00027 0.00026 -0.00020 -0.00019 0.00027 0.00007 -0.00004 0.00027 0.00007 -0.00004 -0.00001 -0.00008 -0.00001 -0.00008 0.00012 -0.00002 0.00012 -0.00002 0.00007 0.00007 0.00007 0.00007 0.00004 0.00007 0.00004 0.00007 0.00056 0.00026 0.00025 -0.00020 0.00021 -0.00001 -0.00020 0.00021 -0.00001 -0.00054 -0.00044 0.00097 -0.00053 -0.00043 0.00096 -0.00007 0.00010 -0.00003 -0.00007 0.00010 -0.00003 -0.00001 0.00025 -0.00024 -0.00001 0.00025 -0.00024 0.00020 -0.00020 0.00000 0.00020 -0.00020 0.00000 0.00012 -0.00012 0.00001 0.00012 -0.00012 0.00000 0.00012 0.00011 -0.00024 0.00012 0.00011 -0.00023 0.00041 -0.00038 0.00116 -0.00001 0.00237 -0.00171 -0.00082 -0.00219 -0.00088 0.00053 -0.00042 0.00062 -0.00033 0.00005 0.00005 -0.00004 -0.00004 -0.00001 -0.00003 0.00008 0.00006 0.00075 -0.00065 0.00086 -0.00054 0.00006 0.00005 -0.00005 -0.00005 -0.00002 -0.00004 0.00009 0.00006 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00007 -0.00003 -0.00004 -0.00001 -0.00007 -0.00003 -0.00004 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00004 0.00001 0.00000 -0.00002 0.00004 0.00001 0.00001 -0.00003 -0.00024 -0.00024 0.00021 0.00020 0.00026 -0.00018 -0.00017 0.00024 0.00004 -0.00006 0.00024 0.00004 -0.00006 0.00001 -0.00007 0.00001 -0.00007 0.00011 -0.00001 0.00011 -0.00001 0.00006 0.00005 0.00006 0.00005 0.00004 0.00005 0.00004 0.00005 0.00033 0.00015 0.00015 -0.00018 0.00018 0.00001 -0.00019 0.00018 0.00001 -0.00032 -0.00050 0.00082 -0.00031 -0.00050 0.00081 -0.00007 0.00007 -0.00001 -0.00007 0.00007 -0.00001 -0.00002 0.00022 -0.00020 -0.00002 0.00022 -0.00020 0.00019 -0.00019 0.00000 0.00019 -0.00018 0.00000 0.00012 -0.00012 -0.00001 0.00012 -0.00012 -0.00001 0.00012 0.00011 -0.00023 0.00012 0.00011 -0.00023 0.00056 -0.00047 0.00144 -0.00003 0.00302 -0.00219 -0.00104 -0.00276 -0.00112 0.00068 -0.00055 0.00079 -0.00044 0.00007 0.00006 -0.00005 -0.00005 -0.00001 -0.00004 0.00010 0.00007 0.00094 -0.00082 0.00107 -0.00068 0.00007 0.00007 -0.00006 -0.00007 -0.00002 -0.00005 0.00011 0.00008 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00008 -0.00004 -0.00005 -0.00001 -0.00009 -0.00004 -0.00005 -0.00001 0.00001 0.00004 -0.00001 0.00002 0.00000 0.00004 -0.00002 0.00002 0.00005 0.00001 0.00000 -0.00003 0.00005 0.00001 0.00001 -0.00003 3.70041 3.70041 2.68348 2.68349 2.70656 2.53331 2.53330 2.75137 2.68411 2.68758 2.75137 2.68411 2.68758 2.66338 2.06750 2.66339 2.06750 2.66003 2.06792 2.66003 2.06792 2.66699 2.06603 2.66699 2.06603 2.67006 2.06620 2.67006 2.06620 1.79328 1.86853 1.86853 2.11576 2.07980 2.08763 2.11577 2.07978 2.08763 1.94722 2.08748 2.24849 1.94722 2.08748 2.24849 2.10060 2.09224 2.09035 2.10060 2.09224 2.09035 2.10012 2.08086 2.10221 2.10012 2.08086 2.10221 2.07843 2.10106 2.10370 2.07843 2.10106 2.10370 2.07896 2.10066 2.10356 2.07896 2.10067 2.10356 2.08048 2.08207 2.12063 2.08048 2.08207 2.12064 0.00015 3.14140 0.00054 -3.14158 0.00104 -0.00072 3.14124 -0.00098 3.14120 0.00020 3.14139 -3.14135 -0.00016 -3.14156 0.00002 -0.00001 3.14157 3.14158 -0.00002 0.00003 -3.14157 0.00030 3.14126 -3.14124 -0.00028 -3.14157 0.00002 -0.00002 3.14157 3.14159 -0.00002 0.00004 -3.14157 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00003 3.14158 3.14157 -0.00001 -0.00003 3.14158 3.14158 0.00000 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00001 -0.00001 -3.14158 -3.14158 0.00001 0.00000 3.14158 -3.14158 0.00000 0.00000 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000034 0.005395 0.001767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.908589e-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 R29 1 2 3 3 4 4 5 6 6 6 7 7 7 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 8 9 5 8 9 8 10 12 9 11 13 14 20 15 21 16 22 17 23 18 24 19 25 18 26 19 27 1.9583 1.9583 1.4199 1.4199 1.4321 1.3407 1.3407 1.4558 1.4203 1.4222 1.4558 1.4203 1.4222 1.4094 1.0941 1.4094 1.0941 1.4076 1.0943 1.4076 1.0943 1.4113 1.0933 1.4113 1.0933 1.4129 1.0934 1.4129 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 5 4 8 8 10 9 9 11 3 3 4 3 3 5 6 6 14 7 7 15 6 6 16 7 7 17 10 10 18 11 11 19 12 12 18 13 13 19 1 1 14 2 2 15 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 8 9 10 12 12 11 13 13 4 6 6 5 7 7 14 20 20 15 21 21 16 22 22 17 23 23 18 24 24 19 25 25 18 26 26 19 27 27 14 16 16 15 17 17 102.7285 107.0501 107.0506 121.2348 119.1534 119.6118 121.2355 119.1527 119.6118 111.5856 119.6325 128.7818 111.5851 119.6323 128.7826 120.3593 119.8721 119.7687 120.3591 119.8721 119.7688 120.329 119.2118 120.4592 120.3291 119.2118 120.4592 119.0747 120.3922 120.5331 119.0747 120.3923 120.533 119.1085 120.366 120.5254 119.1084 120.3662 120.5253 119.1957 119.2876 121.5167 119.1957 119.2875 121.5168 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D62 D63 D64 9 9 8 8 8 5 5 4 4 10 10 12 12 8 8 12 12 8 8 10 10 11 11 13 13 9 9 13 13 9 9 11 11 6 6 20 20 7 7 21 21 6 6 22 22 7 7 23 23 10 10 24 24 11 11 25 25 12 12 26 26 13 13 27 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 9 9 5 8 8 9 9 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 11 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 18 18 18 18 19 19 19 4 6 5 7 9 3 6 3 7 3 4 3 4 14 20 14 20 16 22 16 22 3 5 3 5 15 21 15 21 17 23 17 23 18 24 18 24 19 25 19 25 18 26 18 26 19 27 19 27 1 16 1 16 2 17 2 17 1 14 1 14 2 15 2 -0.0238 180.0162 -0.0515 -179.9974 -0.1134 0.0841 180.0395 0.1021 180.0418 -0.0276 180.0201 -180.0317 0.016 -180.0022 -0.0021 0.0019 180.0021 180.0001 0.0014 -0.0039 -180.0027 -0.0365 180.028 -180.0416 0.0229 -180.0029 -0.0027 0.0022 180.0024 180.0008 0.002 -0.0041 -180.003 0.0007 180.0 180.0006 -0.0002 0.0005 -180.0001 180.0004 -0.0002 0.0032 180.0015 180.0019 0.0002 0.0033 180.0015 180.0021 0.0004 -180.0002 -0.0015 0.0005 -180.0007 -180.0 -0.0014 0.0007 -180.0008 -180.0017 -0.0005 0.0 180.0012 -180.0019 -0.0005 -0.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 371.9705999999998 AuxInfo=1/0/N:10,12,11,13,14,16,15,17,6,7,18,19,8,9,1,2,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:27BrBrON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;;s3s4s6;s3s5s7;s6;s7;s6;s7;s10;s11;s12;s13;s1s14s16;s2s15s17;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.497632 0.000000 6.925356 6.925163 0.000000 7.110303 8.296030 2.250336 0.000000 8.295845 7.110665 2.250371 1.353096 0.000000 4.686692 9.370997 2.456476 2.560557 3.627407 0.000000 9.371198 4.686701 2.456454 3.627509 2.560754 4.878807 0.000000 6.138389 8.225977 1.413652 1.343967 2.193724 1.451765 3.598171 0.000000 8.226343 6.138370 1.413982 2.193763 1.343861 3.598402 1.451737 2.221872 0.000000 4.168573 9.363529 2.830056 3.781975 4.620760 1.406371 5.233490 2.481631 4.211052 0.000000 9.363573 4.168579 2.829775 4.620634 3.782039 5.233209 1.406382 4.210491 2.481646 5.208251 0.000000 4.169913 10.656248 3.739365 3.057221 4.357416 1.407020 6.061364 2.465549 4.680759 2.440331 6.562126 0.000000 10.656514 4.169922 3.739451 4.357808 3.057684 6.061519 1.407027 4.680776 2.465499 6.562491 2.440348 7.124971 0.000000 2.863375 10.636643 4.225843 4.977165 5.940799 2.425502 6.619368 3.757148 5.602983 1.395789 6.514677 2.812329 7.956520 0.000000 10.636629 2.863379 4.225558 5.940749 4.977325 6.619057 2.425501 5.602438 3.757141 6.514590 1.395786 7.956142 2.812330 7.774630 0.000000 2.863706 11.791103 4.881918 4.451589 5.738648 2.425460 7.291942 3.746573 5.964367 2.810838 7.640825 1.396563 8.426908 2.440527 9.017353 0.000000 11.791298 2.863711 4.881909 5.739009 4.452047 7.291996 2.425471 5.964274 3.746537 7.641068 2.810855 8.426844 1.396569 9.017626 2.440529 9.692929 0.000000 1.909001 11.766528 5.057865 5.227831 6.391004 2.777690 7.512909 4.229394 6.330937 2.409062 7.603990 2.409917 8.773280 1.398077 8.922042 1.397288 9.937913 0.000000 11.766599 1.909003 5.057707 6.391171 5.228160 7.512765 2.777699 6.330604 4.229374 7.604043 2.409075 8.773049 2.409920 8.922153 1.398085 9.937764 1.397286 9.987509 0.000000 5.025633 8.478713 2.465496 4.044120 4.585924 2.168162 4.643090 2.704543 3.872180 1.092137 4.380272 3.428045 6.030738 2.162333 5.615640 3.902947 6.980150 3.403568 6.788962 0.000000 8.478679 5.025643 2.465061 4.585571 4.044005 4.642622 2.168171 3.871392 2.704583 4.380114 1.092138 6.030223 3.428060 5.615616 2.162339 6.979782 3.902965 6.788800 3.403586 3.454773 0.000000 5.028986 10.854500 4.085460 2.751991 4.104730 2.172015 6.177570 2.680811 4.734702 3.431128 6.890172 1.094852 7.074106 3.907157 8.280151 2.165371 8.434292 3.406656 8.948283 4.329878 6.513673 0.000000 10.854868 5.028988 4.085684 4.105339 2.752594 6.177911 2.172017 4.734977 2.680751 6.890686 3.431139 7.074274 1.094844 8.280655 3.907151 8.434497 2.165368 8.948641 3.406650 6.514325 4.329888 6.855533 0.000000 2.978230 10.831850 4.863788 5.920099 6.776560 3.416411 7.132872 4.639031 6.275217 2.160050 6.820373 3.904220 8.514608 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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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 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 1.21359 0.79120 1.00455 1.31161 1.35349 0.21356 0.47208 0.54433 0.01099 0.02321 0.01822 1.21359 0.79120 1.00445 1.31171 1.35349 0.21348 0.47216 0.54433 0.01099 0.02321 0.01822 1.13241 0.85919 0.95661 0.90654 1.00437 1.20190 1.21205 0.17479 0.37426 0.45705 1.15995 0.83000 0.90725 0.78745 0.90129 1.08587 0.87971 0.04175 0.22248 0.28185 1.15995 0.83000 0.90723 0.78732 0.90120 1.08610 0.87967 0.04151 0.22264 0.28182 1.17427 0.81388 0.75395 0.43942 0.89688 0.93423 0.81235 -0.11505 -0.27386 0.21879 1.17427 0.81388 0.75395 0.43940 0.89687 0.93424 0.81236 -0.11502 -0.27400 0.21878 1.17449 0.81372 0.79467 0.32335 0.85961 0.81372 0.84390 -0.06264 0.14531 0.21363 1.17449 0.81372 0.79468 0.32350 0.85966 0.81347 0.84399 -0.06269 0.14545 0.21366 1.17435 0.81398 0.75343 0.55373 0.94737 0.92322 0.75512 0.12591 0.08058 0.22772 1.17435 0.81398 0.75343 0.55374 0.94736 0.92322 0.75512 0.12582 0.08065 0.22771 1.17436 0.81399 0.75519 0.55227 0.91440 0.96088 0.74608 0.03788 0.18578 0.21471 1.17436 0.81399 0.75519 0.55226 0.91441 0.96086 0.74610 0.03793 0.18575 0.21473 1.17436 0.81405 0.75458 0.51263 0.90799 0.95268 0.76982 -0.10254 0.17243 0.21612 1.17436 0.81405 0.75458 0.51263 0.90800 0.95267 0.76982 -0.10252 0.17240 0.21612 1.17436 0.81405 0.75438 0.52017 0.94900 0.91310 0.76810 0.09150 -0.02335 0.21699 1.17436 0.81405 0.75438 0.52018 0.94898 0.91312 0.76810 0.09141 -0.02325 0.21699 1.17448 0.81398 0.75071 0.65154 0.81034 0.93146 0.81309 -0.02967 0.04419 0.27139 1.17448 0.81398 0.75071 0.65154 0.81030 0.93149 0.81309 -0.02969 0.04421 0.27139 0.51314 0.22223 0.51314 0.22221 0.50978 0.21002 0.50979 0.21004 0.51281 0.22980 0.51281 0.22981 0.51236 0.22841 0.51236 0.22841 -0.0012 2.4415 -0.0018 2.4415 -127.6212 -127.1644 -131.8697 0.0016 0.0053 0.0083 1.2639 1.7207 -2.9846 0.0016 0.0053 0.0083 0.1898 -44.1504 0.0496 0.0183 -87.7482 0.0164 0.0584 -33.8699 -0.0177 -0.0405 -14708.1822 -1486.1736 -153.4284 -1.3672 0.2684 -1.2389 0.3975 0.0817 0.3475 -2521.2669 -2590.4868 -283.2913 0.0864 0.0222 -0.4698 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 0 371.9705999999998 AuxInfo=1/0/N:10,12,11,13,14,16,15,17,6,7,18,19,8,9,1,2,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:27BrBrON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;;s3s4s6;s3s5s7;s6;s7;s6;s7;s10;s11;s12;s13;s1s14s16;s2s15s17;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.849079 0.000000 7.052991 7.053004 0.000000 7.131146 8.407533 2.283468 0.000000 8.407533 7.131143 2.283469 1.432109 0.000000 4.771394 9.536547 2.485923 2.522272 3.662262 0.000000 9.536542 4.771393 2.485932 3.662266 2.522275 4.923034 0.000000 6.227053 8.336524 1.419925 1.340662 2.230295 1.455835 3.611126 0.000000 8.336527 6.227050 1.419939 2.230298 1.340658 3.611130 1.455834 2.218305 0.000000 4.238219 9.624833 2.894481 3.781424 4.692669 1.420349 5.344397 2.506260 4.271131 0.000000 9.624832 4.238219 2.894498 4.692679 3.781430 5.344406 1.420350 4.271133 2.506269 5.392048 0.000000 4.238804 10.803311 3.776070 2.994895 4.379537 1.422238 6.092951 2.481844 4.687867 2.456924 6.669474 0.000000 10.803304 4.238801 3.776075 4.379533 2.994890 6.092946 1.422239 4.687858 2.481834 6.669463 2.456926 7.130006 0.000000 2.919399 10.939732 4.303845 4.973336 6.019001 2.455063 6.748355 3.794010 5.674415 1.409399 6.727837 2.835518 8.078774 0.000000 10.939733 2.919400 4.303863 6.019008 4.973340 6.748366 2.455063 5.674416 3.794015 6.727841 1.409399 8.078786 2.835518 8.026155 0.000000 2.922054 11.991132 4.940295 4.401481 5.775714 2.454748 7.355521 3.776253 5.993652 2.834905 7.790698 1.407569 8.462399 2.464300 9.189969 0.000000 11.991126 2.922053 4.940304 5.775710 4.401476 7.355518 2.454748 5.993644 3.776246 7.790691 2.834908 8.462400 1.407568 9.189960 2.464302 9.765904 0.000000 1.958302 12.037603 5.133960 5.204061 6.455224 2.813093 7.619729 4.268771 6.388930 2.431310 7.799714 2.431569 8.862270 1.411278 9.151363 1.412917 10.073398 0.000000 12.037601 1.958302 5.133973 6.455225 5.204059 7.619732 2.813091 6.388926 4.268769 7.799713 2.431311 8.862277 2.431567 9.151359 1.411279 10.073402 1.412917 10.186159 0.000000 5.090603 8.784264 2.544995 4.076688 4.681765 2.182311 4.793776 2.736270 3.961832 1.094112 4.598972 3.448725 6.186960 2.171343 5.866501 3.929015 7.181656 3.424553 7.030064 0.000000 8.784264 5.090605 2.545015 4.681780 4.076698 4.793791 2.182312 3.961839 2.736285 4.598977 1.094112 6.186976 3.448727 5.866501 2.171344 7.181668 3.929017 7.030069 3.424554 3.700539 0.000000 5.099241 10.933133 4.098544 2.665228 4.095770 2.177015 6.163411 2.684209 4.710258 3.444070 6.948197 1.094305 7.025005 3.929743 8.345562 2.177245 8.408054 3.429743 8.975321 4.347066 6.624882 0.000000 10.933122 5.099238 4.098543 4.095760 2.665218 6.163399 2.177016 4.710245 2.684194 6.948179 3.444072 7.024999 1.094305 8.345545 3.929744 8.408049 2.177243 8.975310 3.429741 6.624860 4.347068 6.753592 0.000000 3.021150 11.193704 4.952308 5.928955 6.867719 3.447797 7.292709 4.680459 6.365120 2.177321 7.069042 3.928763 8.674355 1.093269 8.277793 3.453210 9.687359 2.180515 9.497379 2.505737 6.109034 5.023006 9.048883 0.000000 11.193710 3.021150 4.952330 6.867731 5.928961 7.292726 3.447798 6.365126 4.680469 7.069053 2.177322 8.674372 3.928764 8.277800 1.093270 9.687373 3.453212 9.497389 2.180516 6.109044 2.505740 9.048905 5.023007 8.388409 0.000000 3.024883 12.957926 5.909777 5.068291 6.488795 3.447786 8.265718 4.655552 6.863203 3.928240 8.788770 2.175467 9.298760 3.452985 10.194628 1.093358 10.637018 2.181986 11.024036 5.022352 8.224656 2.515016 9.151206 4.353588 10.729109 0.000000 12.957920 3.024879 5.909785 6.488789 5.068285 8.265714 3.447787 6.863194 4.655543 8.788762 3.928242 9.298760 2.175467 10.194618 3.452986 10.637017 1.093358 11.024031 2.181985 8.224644 5.022354 9.151210 2.515017 10.729094 4.353588 11.463425 0.000000 0.9093110 0.0507930 0.0481059 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= 201 202 202 202 202 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= 8256 NPrTT= 42009 LenC2= 7210 LenP2D= 23519. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 208 RedAO= T EigKep= 7.55D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 202 202 202 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -748.563430327386 -748.603667380327 -0.040237052942 -748.753404656306 -0.149737275978 -748.737259811819 0.016144844487 -748.782409571449 -0.045149759630 -748.785490867229 -0.003081295780 -748.785870787864 -0.000379920634 -748.785906711277 -0.000035923414 -748.785909800566 -0.000003089289 -748.785909993572 -0.000000193006 -748.785910020848 -0.000000027275 -748.785910022937 -0.000000002090 -748.785910023030 -0.000000000092 -748.785910023071 -0.000000000041 -748.785910023 14 7.281887160990e+02 -4.056310251659e+03 1.416941573933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953168. IVT= 150892 IEndB= 150892 NGot= 939524096 MDV= 703135489 LenX= 703135489 LenY= 703091784 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.62609401e-04 9.60549127e-01 -6.94203981e-04 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.017005143 0.007353314 -0.000005796 -0.017006342 0.007347521 -0.000005542 -0.000060856 0.007190906 -0.000003042 0.049044336 -0.005243414 0.000084058 -0.049055630 -0.005319790 -0.000082624 -0.012589773 -0.010959075 0.000000781 0.012562700 -0.010981898 0.000019363 -0.005239095 0.005106541 -0.000063155 0.005341915 0.005244370 0.000052601 -0.006343707 0.006586095 0.000000226 0.006345577 0.006581477 -0.000005250 0.001861615 -0.010127491 0.000010045 -0.001862778 -0.010113047 -0.000000238 -0.002041270 0.010938234 -0.000009203 0.002032281 0.010936547 0.000007751 0.005904313 -0.010751797 0.000003777 -0.005898038 -0.010756678 -0.000001979 0.000248725 0.001029433 0.000002113 -0.000245291 0.001031469 -0.000002692 -0.000447257 0.000701290 0.000001308 0.000443666 0.000699783 0.000000781 -0.000917784 0.000615422 0.000002835 0.000916550 0.000609496 -0.000002271 0.000877701 0.000908648 -0.000001848 -0.000876175 0.000907767 -0.000000318 0.001086817 0.000232755 -0.000001525 -0.001087342 0.000232122 -0.000000157 0.049055630 0.009435660 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -748.793989977704 -748.794012768037 -0.000022790333 -748.794012209962 0.000000558075 -748.794012995330 -0.000000785367 -748.794013021759 -0.000000026429 -748.794013037116 -0.000000015358 -748.794013038031 -0.000000000915 -748.794013038082 -0.000000000051 -748.794013038083 -0.000000000001 -748.794013038 9 7.275362230582e+02 -4.031470566044e+03 1.404928751910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953168. IVT= 150892 IEndB= 150892 NGot= 939524096 MDV= 703135489 LenX= 703135489 LenY= 703091784 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.867587 -14.050019 -14.049992 -10.019563 -10.019548 -9.984738 -9.984735 -9.958704 -9.958690 -9.943150 -9.943141 -9.942188 -9.942186 -9.941079 -9.941074 -9.939946 -9.939942 -1.078694 -0.920290 -0.832480 -0.823404 -0.801201 -0.772601 -0.759822 -0.713210 -0.712577 -0.709634 -0.693501 -0.622582 -0.607018 -0.583175 -0.580461 -0.553954 -0.544445 -0.507514 -0.494772 -0.453480 -0.445568 -0.443073 -0.441599 -0.435886 -0.427963 -0.409194 -0.408685 -0.406838 -0.394918 -0.376420 -0.365990 -0.347666 -0.345773 -0.339245 -0.338627 -0.324870 -0.318546 -0.298657 -0.282074 -0.271152 -0.268672 -0.268443 -0.260434 -0.260296 -0.243331 -0.242906 -0.219655 -0.114938 -0.088407 -0.069472 -0.069112 -0.059889 -0.059761 -0.020936 -0.009205 0.035568 0.035739 0.045718 0.046108 0.046611 0.050237 0.051685 0.054616 0.082124 0.085090 0.088833 0.089158 0.126287 0.136455 0.140125 0.141465 0.150708 0.151193 0.156683 0.160235 0.172484 0.180805 0.195754 0.205249 0.220191 0.227746 0.232709 0.237777 0.253162 0.256888 0.272584 0.278100 0.288934 0.289503 0.298729 0.306053 0.307271 0.311225 0.318157 0.321662 0.329022 0.330327 0.336976 0.340613 0.355139 0.359036 0.364924 0.366619 0.370175 0.370840 0.378905 0.381463 0.388390 0.391512 0.398183 0.401663 0.405324 0.408102 0.409703 0.419142 0.431422 0.444732 0.447537 0.453562 0.466507 0.470864 0.473188 0.473828 0.498299 0.503670 0.512548 0.534436 0.539698 0.540069 0.570861 0.588738 0.594533 0.620554 0.621808 0.629482 0.632407 0.643434 0.660601 0.697586 0.714717 0.717320 0.728075 0.744856 0.756123 0.797145 0.835441 0.854917 0.878876 0.896626 0.917962 0.929498 0.948512 0.960079 0.966876 0.970328 0.981179 1.026211 1.027517 1.048949 1.130397 1.147832 1.172424 1.190292 1.211930 1.236700 1.287919 1.352998 1.354521 1.423993 1.432668 1.521974 1.740049 7.432666 7.558764 22.236159 22.330854 22.448354 22.457197 22.536673 22.538327 22.556015 22.562635 22.647315 22.657717 22.672169 22.674221 22.744923 22.748831 31.460542 31.527157 41.489450 29.114766 22.047302 22.045844 15.951739 15.953316 15.957289 15.957562 15.952848 15.954364 15.953853 15.954795 15.954728 15.954877 15.954366 15.954866 15.954174 15.954693 2.295010 2.369733 1.568616 1.401635 1.567229 0.982974 1.139064 1.610355 1.579149 1.432767 1.659337 1.780964 1.679889 1.493993 1.554404 1.648926 1.657450 1.387212 1.292301 1.440737 1.432412 1.366784 1.394684 1.424017 1.478488 1.275030 1.185732 1.316907 2.010822 0.951740 0.980682 1.294118 1.339206 1.366509 1.379108 1.052985 2.022081 0.941136 1.961568 0.985712 0.758335 0.784686 1.143077 1.152025 2.227721 1.065044 1.364376 1.709426 1.694592 1.400344 1.412176 1.439580 1.442311 1.823911 1.880650 0.350523 0.332576 0.297374 0.301815 1.990890 0.497011 0.750850 2.495146 1.737548 1.781113 1.250028 1.140217 1.382978 1.554214 1.594464 1.365825 1.509000 1.388690 1.218424 1.361511 1.200035 1.247377 1.619100 1.356558 1.530670 1.558172 1.286958 1.049191 2.005365 1.274478 1.749433 1.313208 1.685472 1.305548 1.331331 1.317433 1.309924 2.157016 1.335928 1.559839 1.487525 1.546892 1.606682 1.534082 2.017171 1.538777 1.512899 1.710364 1.648646 1.414777 1.768024 1.839815 2.087957 1.466435 2.470516 1.741868 2.158475 2.324027 1.484356 1.872042 2.411061 1.119703 1.751356 1.056297 2.513706 1.417261 2.666635 1.500422 1.744213 1.470405 1.801227 2.029274 2.574136 2.223046 2.014599 3.330954 3.173347 2.666909 2.285678 2.204574 1.907980 2.136042 2.282491 1.963448 1.988372 2.133137 2.185672 2.655974 2.133720 2.305399 2.316918 2.667598 2.743671 2.875600 2.811230 2.860155 2.922276 2.970703 2.951839 2.519559 3.024975 3.096846 3.055177 2.716665 2.941462 2.856347 2.618276 2.701114 2.762172 2.905969 3.442562 3.392527 2.792573 2.911656 2.900326 4.074583 5.468600 3.352101 3.378575 57.404698 57.406689 57.408671 57.405288 57.407015 57.406985 57.398463 57.397269 57.394837 57.393128 57.395930 57.397446 57.381083 57.381968 80.089031 80.044218 105.842971 7.275362230582D+02 PT1362.600S 2018-02-20T17:33:47.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br Br O N N C C C C C C C C C C C C C C H H H H H H H H 0.043147 0.043149 -0.279158 -0.097598 -0.097451 0.345135 0.345276 0.080235 0.080069 -0.355391 -0.355372 -0.355530 -0.355566 -0.172121 -0.172107 -0.178297 -0.178306 -0.231498 -0.231508 0.264628 0.264651 0.280200 0.280176 0.257389 0.257387 0.259233 0.259231 0.00000 -9.98474 -9.98474 -9.95870 -9.95869 -9.94315 -9.94314 -9.94219 -9.94219 -9.94108 -9.94107 -9.93995 -9.93994 -1.07869 -0.92029 -0.83248 -0.82340 -0.80120 -0.77260 -0.75982 -0.71321 -0.71258 -0.70963 -0.69350 -0.62258 -0.60702 -0.58317 -0.58046 -0.55395 -0.54445 -0.50751 -0.49477 -0.45348 -0.44557 -0.44307 -0.44160 -0.43589 -0.42796 -0.40919 -0.40869 -0.40684 -0.39492 -0.37642 -0.36599 -0.34767 -0.34577 -0.33925 -0.33863 -0.32487 -0.31855 -0.29866 -0.28207 -0.27115 -0.26867 -0.26844 -0.26043 -0.26030 -0.24333 -0.24291 -0.21966 -0.11494 -0.08841 -0.06947 -0.06911 -0.05989 -0.05976 -0.02094 -0.00920 0.03557 0.03574 0.04572 0.04611 0.04661 0.05024 0.05168 0.05462 0.08212 0.08509 0.08883 0.08916 0.12629 0.13645 0.14012 0.14146 0.15071 0.15119 0.15668 0.16024 0.17248 0.18080 0.19575 0.20525 0.22019 0.22775 0.23271 0.23778 0.25316 0.25689 0.27258 0.27810 0.28893 0.28950 0.29873 0.30605 0.30727 0.31122 0.31816 0.32166 0.32902 0.33033 0.33698 0.34061 0.35514 0.35904 0.36492 0.36662 0.37018 0.37084 0.37890 0.38146 0.38839 0.39151 0.39818 0.40166 0.40532 0.40810 0.40970 0.41914 0.43142 0.44473 0.44754 0.45356 0.46651 0.47086 0.47319 0.47383 0.49830 0.50367 0.51255 0.53444 0.53970 0.54007 0.57086 0.58874 0.59453 0.62055 0.62181 0.62948 0.63241 0.64343 0.66060 0.69759 0.71472 0.71732 0.72808 0.74486 0.75612 0.79714 0.83544 0.85492 0.87888 0.89663 0.91796 0.92950 0.94851 0.96008 0.96688 0.97033 0.98118 1.02621 1.02752 1.04895 1.13040 1.14783 1.17242 1.19029 1.21193 1.23670 1.28792 1.35300 1.35452 1.42399 1.43267 1.52197 1.74005 7.43267 7.55876 22.23616 22.33085 22.44835 22.45720 22.53667 22.53833 22.55602 22.56264 22.64732 22.65772 22.67217 22.67422 22.74492 22.74883 31.46054 31.52716 41.48945 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.86759 -14.05002 -14.04999 -10.01956 -10.01955 -9.98474 -9.98474 -9.95870 -9.95869 -9.94315 -9.94314 -9.94219 -9.94219 -9.94108 -9.94107 -9.93995 -9.93994 -1.07869 -0.92029 -0.83248 -0.82340 -0.80120 -0.77260 -0.75982 -0.71321 -0.71258 -0.70963 -0.69350 -0.62258 -0.60702 -0.58317 -0.58046 -0.55395 -0.54445 -0.50751 -0.49477 -0.45348 -0.44557 -0.44307 -0.44160 -0.43589 -0.42796 -0.40919 -0.40869 -0.40684 -0.39492 -0.37642 -0.36599 -0.34767 -0.34577 -0.33925 -0.33863 -0.32487 -0.31855 -0.29866 -0.28207 -0.27115 -0.26867 -0.26844 -0.26043 -0.26030 -0.24333 -0.24291 -0.21966 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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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21491 0.78583 0.98273 1.32107 1.35388 0.21307 0.49067 0.55125 0.01045 0.02415 0.01905 1.21491 0.78583 0.98261 1.32120 1.35388 0.21296 0.49077 0.55125 0.01045 0.02416 0.01905 1.13244 0.85917 0.95871 0.90735 0.99378 1.19308 1.22216 0.17382 0.36925 0.45757 1.16010 0.82988 0.91425 0.82314 0.87016 1.06844 0.87584 0.07597 0.21735 0.28960 1.16010 0.82988 0.91425 0.82314 0.87007 1.06854 0.87584 0.07587 0.21746 0.28960 1.17430 0.81390 0.75211 0.46412 0.88947 0.92940 0.80890 -0.11230 -0.26206 0.22178 1.17430 0.81390 0.75211 0.46412 0.88946 0.92942 0.80890 -0.11225 -0.26211 0.22178 1.17450 0.81374 0.79470 0.31727 0.86185 0.81742 0.83672 -0.07180 0.12670 0.21401 1.17450 0.81374 0.79470 0.31728 0.86194 0.81732 0.83672 -0.07186 0.12677 0.21401 1.17438 0.81399 0.75337 0.56486 0.93851 0.92007 0.75112 0.12266 0.08505 0.23176 1.17438 0.81399 0.75337 0.56486 0.93849 0.92009 0.75112 0.12259 0.08512 0.23176 1.17439 0.81400 0.75577 0.56057 0.90733 0.95805 0.74197 0.03141 0.18089 0.21691 1.17439 0.81400 0.75577 0.56057 0.90734 0.95804 0.74197 0.03143 0.18087 0.21691 1.17439 0.81407 0.75520 0.52311 0.90068 0.94878 0.76667 -0.09589 0.16520 0.22106 1.17439 0.81407 0.75520 0.52311 0.90069 0.94876 0.76667 -0.09584 0.16515 0.22106 1.17439 0.81407 0.75489 0.53179 0.94258 0.90871 0.76469 0.07496 -0.00729 0.22201 1.17439 0.81407 0.75489 0.53179 0.94256 0.90873 0.76469 0.07485 -0.00718 0.22201 1.17455 0.81400 0.75155 0.66078 0.78502 0.92579 0.80499 -0.00817 0.04056 0.26791 1.17455 0.81400 0.75155 0.66078 0.78497 0.92585 0.80499 -0.00819 0.04058 0.26791 0.51222 0.22662 0.51222 0.22662 0.50947 0.20895 0.50947 0.20895 0.51166 0.23161 0.51166 0.23161 0.51134 0.22980 0.51134 0.22980 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 O N N C C C C C C C C C C C C C C H H H H H H H H 0.032921 0.032921 -0.267328 -0.124730 -0.124727 0.320374 0.320378 0.114892 0.114887 -0.355779 -0.355780 -0.341298 -0.341297 -0.173273 -0.173273 -0.180792 -0.180792 -0.216981 -0.216980 0.261157 0.261157 0.281578 0.281578 0.256731 0.256730 0.258863 0.258864 0.00000 -2.07149143e-04 9.32779657e-01 -1.73052334e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0005 2.3709 -0.0004 2.3709 -130.1541 -126.0259 -132.5735 -0.0019 0.0021 -0.0027 -0.5696 3.5586 -2.9890 -0.0019 0.0021 -0.0027 0.2092 -41.6476 0.0095 0.0229 -85.4209 0.0199 0.0596 -31.8369 -0.0097 -0.0297 -15501.1069 -1386.2332 -155.0965 -1.5180 0.2175 -1.3360 0.1271 0.0020 0.1554 -2603.4390 -2715.9875 -270.5824 -0.0507 -0.0238 -0.5019 0 -748.794013 5.417E-9 6.124E-5 -0.4234934,2.6457311,-2.2222377,-0.0013881,0.0015612,-0.0020125 C01 [X(C14H8Br2N2O1)] -0.0002071 0.9327797 -0.0001731 @ 0.000019004 0.000009901 -0.000000571 -0.000019045 0.000009771 0.000000725 -0.000003491 0.000072571 0.000028142 -0.000050846 0.000062446 -0.000200990 0.000050472 0.000060035 0.000220466 -0.000026757 -0.000041427 0.000015192 0.000025986 -0.000042365 -0.000017717 0.000203798 -0.000133520 0.000108928 -0.000199134 -0.000127792 -0.000155778 -0.000028552 0.000067973 -0.000001529 0.000028508 0.000067824 0.000002527 -0.000063247 -0.000004457 -0.000009912 0.000063295 -0.000004397 0.000010953 -0.000030406 -0.000015753 -0.000002807 0.000030340 -0.000015710 0.000002578 0.000023017 -0.000005962 0.000004310 -0.000022961 -0.000006112 -0.000003983 0.000080678 0.000020064 0.000000673 -0.000080644 0.000019889 -0.000001019 0.000015286 -0.000003917 0.000000247 -0.000015322 -0.000003959 -0.000000108 0.000020384 0.000001859 -0.000001805 -0.000020296 0.000001759 0.000001710 0.000000203 0.000011967 -0.000000081 -0.000000284 0.000011856 -0.000000056 0.000005823 -0.000006206 0.000000339 -0.000005808 -0.000006340 -0.000000436 371.9705999999998 AuxInfo=1/0/N:10,12,11,13,14,16,15,17,6,7,18,19,8,9,1,2,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:27BrBrON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;;s3s4s6;s3s5s7;s6;s7;s6;s7;s10;s11;s12;s13;s1s14s16;s2s15s17;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000259754 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H8Br2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 371.9705999999998 0 1 AuxInfo=1/0/N:10,12,11,13,14,16,15,17,6,7,18,19,8,9,1,2,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:27BrBrON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;;s3s4s6;s3s5s7;s6;s7;s6;s7;s10;s11;s12;s13;s1s14s16;s2s15s17;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19589.inp" -scrdir="/scratch/" chk=000259754-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 000259754 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 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 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000220 0.000061 0.003559 0.001438 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.898737e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1150.2115406963 208 478 208 64 64 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 0 371.9705999999998 AuxInfo=1/0/N:10,12,11,13,14,16,15,17,6,7,18,19,8,9,1,2,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:27BrBrON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;;s3s4s6;s3s5s7;s6;s7;s6;s7;s10;s11;s12;s13;s1s14s16;s2s15s17;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.849079 0.000000 7.052991 7.053004 0.000000 7.131147 8.407533 2.283468 0.000000 8.407533 7.131144 2.283470 1.432109 0.000000 4.771395 9.536548 2.485923 2.522271 3.662262 0.000000 9.536542 4.771393 2.485932 3.662267 2.522276 4.923034 0.000000 6.227054 8.336524 1.419925 1.340662 2.230295 1.455835 3.611126 0.000000 8.336528 6.227050 1.419939 2.230298 1.340658 3.611130 1.455835 2.218305 0.000000 4.238219 9.624834 2.894481 3.781423 4.692669 1.420349 5.344398 2.506260 4.271132 0.000000 9.624832 4.238220 2.894497 4.692678 3.781431 5.344406 1.420350 4.271133 2.506269 5.392048 0.000000 4.238804 10.803311 3.776071 2.994895 4.379536 1.422239 6.092951 2.481844 4.687867 2.456924 6.669474 0.000000 10.803304 4.238802 3.776075 4.379532 2.994890 6.092945 1.422239 4.687857 2.481833 6.669463 2.456926 7.130005 0.000000 2.919399 10.939733 4.303846 4.973337 6.019001 2.455064 6.748356 3.794010 5.674415 1.409399 6.727838 2.835519 8.078775 0.000000 10.939734 2.919400 4.303863 6.019009 4.973341 6.748366 2.455063 5.674416 3.794015 6.727842 1.409400 8.078787 2.835519 8.026156 0.000000 2.922055 11.991132 4.940296 4.401481 5.775714 2.454749 7.355521 3.776254 5.993652 2.834905 7.790698 1.407569 8.462398 2.464301 9.189969 0.000000 11.991127 2.922053 4.940303 5.775710 4.401476 7.355518 2.454748 5.993644 3.776245 7.790691 2.834908 8.462400 1.407568 9.189960 2.464303 9.765904 0.000000 1.958303 12.037603 5.133960 5.204061 6.455224 2.813093 7.619729 4.268771 6.388930 2.431310 7.799714 2.431569 8.862270 1.411278 9.151363 1.412917 10.073398 0.000000 12.037601 1.958302 5.133972 6.455225 5.204059 7.619732 2.813091 6.388926 4.268768 7.799712 2.431311 8.862276 2.431567 9.151359 1.411278 10.073402 1.412918 10.186158 0.000000 5.090603 8.784264 2.544995 4.076688 4.681766 2.182311 4.793776 2.736271 3.961832 1.094113 4.598972 3.448726 6.186960 2.171343 5.866501 3.929015 7.181656 3.424553 7.030064 0.000000 8.784264 5.090606 2.545015 4.681780 4.076699 4.793791 2.182312 3.961838 2.736285 4.598977 1.094112 6.186976 3.448728 5.866501 2.171345 7.181667 3.929018 7.030069 3.424554 3.700539 0.000000 5.099242 10.933133 4.098544 2.665228 4.095770 2.177015 6.163411 2.684210 4.710258 3.444070 6.948197 1.094304 7.025005 3.929744 8.345562 2.177245 8.408054 3.429743 8.975321 4.347067 6.624882 0.000000 10.933123 5.099238 4.098543 4.095760 2.665219 6.163399 2.177015 4.710244 2.684194 6.948179 3.444072 7.024999 1.094304 8.345545 3.929744 8.408048 2.177243 8.975310 3.429741 6.624860 4.347068 6.753592 0.000000 3.021151 11.193704 4.952308 5.928955 6.867719 3.447797 7.292709 4.680460 6.365120 2.177321 7.069041 3.928764 8.674354 1.093269 8.277793 3.453210 9.687358 2.180515 9.497378 2.505736 6.109034 5.023007 9.048883 0.000000 11.193710 3.021150 4.952329 6.867731 5.928962 7.292726 3.447797 6.365126 4.680469 7.069054 2.177323 8.674372 3.928764 8.277800 1.093269 9.687373 3.453212 9.497389 2.180515 6.109043 2.505740 9.048905 5.023006 8.388408 0.000000 3.024883 12.957927 5.909778 5.068292 6.488795 3.447786 8.265718 4.655552 6.863203 3.928239 8.788771 2.175467 9.298760 3.452985 10.194628 1.093358 10.637018 2.181986 11.024036 5.022352 8.224656 2.515017 9.151206 4.353588 10.729109 0.000000 12.957921 3.024878 5.909785 6.488789 5.068286 8.265714 3.447786 6.863194 4.655543 8.788762 3.928242 9.298760 2.175468 10.194619 3.452986 10.637017 1.093358 11.024032 2.181985 8.224644 5.022354 9.151210 2.515017 10.729094 4.353588 11.463425 0.000000 C14H8Br2N2O 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 0 371.9705999999998 AuxInfo=1/0/N:10,12,11,13,14,16,15,17,6,7,18,19,8,9,1,2,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:27BrBrON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;;s3s4s6;s3s5s7;s6;s7;s6;s7;s10;s11;s12;s13;s1s14s16;s2s15s17;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9093108 0.0507930 0.0481058 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= 8256 NPrTT= 42009 LenC2= 7210 LenP2D= 23519. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 208 RedAO= T EigKep= 7.55D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 202 202 202 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -748.586228217992 -748.621241937067 -0.035013719075 -748.761481355302 -0.140239418234 -748.741418421879 0.020062933423 -748.790175121901 -0.048756700022 -748.793618257600 -0.003443135699 -748.793969469289 -0.000351211689 -748.794009598575 -0.000040129286 -748.794012798764 -0.000003200189 -748.794013007661 -0.000000208897 -748.794013034623 -0.000000026961 -748.794013036872 -0.000000002250 -748.794013037011 -0.000000000138 -748.794013037004 0.000000000007 -748.794013037 14 7.275362206315e+02 -4.031470492835e+03 1.404928718470e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953504. IVT= 151228 IEndB= 151228 NGot= 939524096 MDV= 703135153 LenX= 703135153 LenY= 703091448 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= 21736 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= 939523614 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810730. 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= 21736 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= 1.10D-14 1.19D-09 XBig12= 1.18D+03 2.86D+01. AX will form 83 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.10D-14 1.19D-09 XBig12= 2.03D+02 3.11D+00. 81 vectors produced by pass 2 Test12= 1.10D-14 1.19D-09 XBig12= 1.51D+00 2.21D-01. 81 vectors produced by pass 3 Test12= 1.10D-14 1.19D-09 XBig12= 2.32D-03 6.52D-03. 75 vectors produced by pass 4 Test12= 1.10D-14 1.19D-09 XBig12= 4.44D-07 7.96D-05. 21 vectors produced by pass 5 Test12= 1.10D-14 1.19D-09 XBig12= 1.06D-10 1.54D-06. 2 vectors produced by pass 6 Test12= 1.10D-14 1.19D-09 XBig12= 1.34D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 424 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 463.733 -0.015 188.147 -0.011 -0.004 69.980 736.970 0.000 437.600 -0.024 -0.012 103.734 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1697.800S 2018-02-20T17:41:00.000+01:00 -18.86759 -14.05002 -14.04999 -10.01956 -10.01955 -9.98474 -9.98474 -9.95870 -9.95869 -9.94315 -9.94314 -9.94219 -9.94219 -9.94108 -9.94107 -9.93995 -9.93994 -1.07869 -0.92029 -0.83248 -0.82340 -0.80120 -0.77260 -0.75982 -0.71321 -0.71258 -0.70963 -0.69350 -0.62258 -0.60702 -0.58317 -0.58046 -0.55395 -0.54445 -0.50751 -0.49477 -0.45348 -0.44557 -0.44307 -0.44160 -0.43589 -0.42796 -0.40919 -0.40869 -0.40684 -0.39492 -0.37642 -0.36599 -0.34767 -0.34577 -0.33925 -0.33863 -0.32487 -0.31855 -0.29866 -0.28207 -0.27115 -0.26867 -0.26844 -0.26043 -0.26030 -0.24333 -0.24291 -0.21966 -0.11494 -0.08841 -0.06947 -0.06911 -0.05989 -0.05976 -0.02094 -0.00920 0.03557 0.03574 0.04572 0.04611 0.04661 0.05024 0.05168 0.05462 0.08212 0.08509 0.08883 0.08916 0.12629 0.13645 0.14012 0.14146 0.15071 0.15119 0.15668 0.16024 0.17248 0.18080 0.19575 0.20525 0.22019 0.22775 0.23271 0.23778 0.25316 0.25689 0.27258 0.27810 0.28893 0.28950 0.29873 0.30605 0.30727 0.31122 0.31816 0.32166 0.32902 0.33033 0.33698 0.34061 0.35514 0.35904 0.36492 0.36662 0.37018 0.37084 0.37891 0.38146 0.38839 0.39151 0.39818 0.40166 0.40532 0.40810 0.40970 0.41914 0.43142 0.44473 0.44754 0.45356 0.46651 0.47086 0.47319 0.47383 0.49830 0.50367 0.51255 0.53444 0.53970 0.54007 0.57086 0.58874 0.59453 0.62055 0.62181 0.62948 0.63241 0.64343 0.66060 0.69759 0.71472 0.71732 0.72808 0.74486 0.75612 0.79714 0.83544 0.85492 0.87888 0.89663 0.91796 0.92950 0.94851 0.96008 0.96688 0.97033 0.98118 1.02621 1.02752 1.04895 1.13040 1.14783 1.17242 1.19029 1.21193 1.23670 1.28792 1.35300 1.35452 1.42399 1.43267 1.52197 1.74005 7.43266 7.55876 22.23616 22.33085 22.44835 22.45720 22.53667 22.53833 22.55602 22.56264 22.64732 22.65772 22.67217 22.67422 22.74492 22.74883 31.46054 31.52716 41.48945 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 O N N C C C C C C C C C C C C C C H H H H H H H H 0.032921 0.032921 -0.267328 -0.124729 -0.124727 0.320374 0.320378 0.114891 0.114887 -0.355778 -0.355780 -0.341299 -0.341298 -0.173273 -0.173273 -0.180792 -0.180793 -0.216980 -0.216981 0.261157 0.261157 0.281578 0.281578 0.256731 0.256731 0.258863 0.258864 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 Br Br O N N C C C C C C C C C C C C C C 0.032921 0.032921 -0.267328 -0.124729 -0.124727 0.320374 0.320378 0.114891 0.114887 -0.094622 -0.094623 -0.059721 -0.059719 0.083458 0.083458 0.078071 0.078071 -0.216980 -0.216981 0.00000 -1.09435174e-05 -9.32783417e-01 -4.33544616e-05 4.63733363e+02 -1.51976066e-02 1.88146743e+02 -1.10926785e-02 -4.23577256e-03 6.99797089e+01 -6.7541 -6.0135 -1.4116 -0.0009 -0.0007 -0.0005 26.3818 29.3236 36.0735 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 26.3755 29.3236 36.0698 56.3453 76.6297 108.6791 135.2297 145.8112 199.5817 219.6610 243.1008 254.6898 305.8550 364.3135 369.5561 405.2360 405.5943 420.9246 469.5822 494.9939 507.9645 514.5714 620.6168 621.1906 659.8502 684.8250 697.3255 714.2418 721.3052 730.7496 835.1667 837.7385 846.1329 849.1126 883.9503 897.3373 951.4393 969.0681 970.6739 972.9209 986.9249 987.2264 994.9462 1002.4525 1044.2423 1059.3189 1063.6435 1112.4690 1113.8864 1187.2056 1189.9927 1199.3379 1267.7866 1297.1344 1298.2716 1363.4567 1369.7356 1400.2658 1402.2481 1434.2945 1442.4850 1514.8117 1527.9828 1569.7984 1573.0935 1603.6741 1604.3223 3158.1993 3158.4453 3159.3368 3159.3664 3176.9909 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9.6052 11.3306 11.5046 9.3318 9.2423 6.3984 6.3992 6.4059 6.4060 6.5225 6.5229 6.5444 6.5447 0.2250 0.0000 0.0000 0.0000 3.4184 0.9312 0.0609 0.1282 0.0000 0.9333 6.3244 0.3082 2.7054 0.0000 0.0223 0.0000 0.0078 8.5873 36.1007 42.6341 0.0000 0.0007 0.3031 1.3595 0.0000 23.3572 2.2784 11.6931 0.0000 16.8574 0.0000 16.3278 0.0000 108.8188 8.2766 30.2337 5.9501 95.5371 0.0000 1.6832 0.0000 1.0280 5.9100 66.6040 10.1691 91.1018 2.3148 0.0155 11.1228 6.4559 0.1044 22.1966 1.7441 0.4250 0.2390 5.3966 0.0030 36.4701 14.2931 342.0437 45.3426 0.0016 0.0000 0.8179 1.1182 19.8671 141.6569 3.3207 0.1419 1.6138 0.2941 1.7948 5.5882 2.4560 0.5682 35 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.24 0.00 0.00 -0.24 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 -0.20 0.00 0.00 -0.20 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 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