Gaussian 09 GINC-KIMIK2098 CBGUSER 000153608 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.05249999999984 0 1 AuxInfo=1/0/N:14,12,11,15,9,16,10,7,13,6,5,8,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2/rA:24BrNN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3;s2;s5;s3s4s6;s6;s7;s7;s9;s1s10;s11;s13s14;s4s12;s2;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8729.inp" -scrdir="/scratch/" chk=000153608.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000153608 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 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 (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 1 2 2 2 3 3 4 4 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 14 15 16 13 5 6 17 5 8 8 16 7 8 9 10 11 12 18 13 19 14 20 16 21 15 15 22 23 24 1.89 1.369 1.3684 1.0116 1.3154 1.3722 1.3563 1.354 1.4432 1.3902 1.3905 1.3947 1.3947 1.3924 1.0831 1.395 1.0883 1.3948 1.087 1.3909 1.0851 1.3949 1.3949 1.0861 1.087 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 5 8 2 2 3 2 2 8 5 5 10 3 3 4 6 6 12 7 7 13 7 7 14 9 9 16 1 1 10 11 11 15 13 13 14 4 4 12 2 2 2 3 4 5 5 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 6 17 17 8 16 3 7 7 8 9 9 10 11 11 4 6 6 12 18 18 13 19 19 14 20 20 16 21 21 10 15 15 15 22 22 14 23 23 12 24 24 107.5726 126.871 125.5497 104.7101 114.1375 112.1161 121.8873 125.9966 104.4222 133.6057 121.9721 120.0105 119.9514 120.0381 125.6692 111.179 123.1517 115.5443 122.3922 122.0635 119.9783 120.2988 119.7227 119.9846 121.9141 118.096 119.2149 120.3579 120.4272 120.0421 119.965 119.993 119.9966 120.0138 119.9892 120.0094 120.9276 119.063 125.9796 114.3208 119.6997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 17 17 5 5 17 17 8 8 5 5 16 16 8 8 2 2 3 3 2 2 9 9 2 2 8 8 5 5 11 11 5 5 10 10 6 6 18 18 7 7 19 19 7 7 20 20 9 9 21 21 1 1 10 10 11 11 22 22 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 6 6 6 6 5 5 8 8 8 8 16 16 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 3 7 3 7 8 9 8 9 2 7 4 6 3 6 12 24 10 11 10 11 3 4 3 4 12 18 12 18 13 19 13 19 14 20 14 20 16 21 16 21 1 15 1 15 15 22 15 22 4 24 4 24 14 23 14 23 13 23 13 23 0.0076 -179.9984 179.1004 -0.9057 0.009 179.9953 -179.099 0.8874 -0.0208 179.9855 -179.9789 0.0267 179.9939 -0.0125 0.0241 -179.9917 150.0093 -29.9994 -29.9977 149.9937 -0.0223 179.9832 179.9894 -0.0051 -179.9722 0.0131 0.0122 179.9975 179.9927 -0.1947 0.0013 179.814 -179.9928 -0.8427 -0.0015 179.1487 -0.0018 179.9878 -179.9872 0.0024 -179.9891 -0.0052 0.1972 -179.8189 0.0054 179.8127 -179.1769 0.6305 -0.0175 179.999 179.9929 0.0094 179.993 0.0412 0.0091 -179.9427 -0.0092 179.9435 -179.8166 0.1361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6216 NPrTT= 31971 LenC2= 5672 LenP2D= 19371. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 8.03D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00760 0.01967 0.02095 0.02113 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02166 0.02187 0.02195 0.02202 0.02205 0.02206 0.02236 0.02268 0.02943 0.03966 0.15273 0.15949 0.15999 0.16001 0.16003 0.16005 0.16034 0.16119 0.18479 0.22008 0.22068 0.22691 0.23542 0.23738 0.24556 0.24804 0.24935 0.24997 0.25033 0.31917 0.35037 0.35154 0.35209 0.35226 0.35298 0.35519 0.35788 0.39795 0.40186 0.42300 0.42558 0.44649 0.44973 0.45791 0.46042 0.46345 0.46553 0.46900 0.47579 0.48335 0.50478 0.51627 0.53287 0.54797 0.62627 RFO step: Lambda=-2.07179951D-07. 1 2 0.00102668 0.00000056 0.00000364 0.00000362 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 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 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 3.70778 2.66608 2.63712 1.92390 2.55180 2.65370 2.57408 2.57304 2.77610 2.73077 2.65947 2.68846 2.68537 2.66923 2.06882 2.65190 2.06641 2.66496 2.07190 2.69657 2.06787 2.66932 2.67164 2.06904 2.06649 2.07063 1.87580 2.20263 2.20475 1.84117 2.00934 1.95386 2.15681 2.17252 1.83191 2.34375 2.10752 2.05571 2.14254 2.08493 2.20420 1.92204 2.15695 2.01430 2.14627 2.12261 2.08100 2.06737 2.13481 2.09744 2.11444 2.07130 2.10221 2.10248 2.07850 2.07734 2.07683 2.12902 2.10686 2.09502 2.08131 2.06712 2.10774 2.10832 2.17605 2.01749 2.08965 -0.00076 3.14052 3.14112 -0.00079 0.00091 -3.13984 -3.14097 0.00147 0.00025 -3.14103 3.14079 0.00035 -3.14011 0.00018 0.00001 -3.14144 -3.14098 0.00026 0.00025 3.14150 -0.00080 -3.14127 3.14009 -0.00038 3.14102 -0.00092 0.00037 -3.14156 3.14110 -0.00039 -0.00015 3.14154 -3.14068 0.00135 0.00056 -3.14060 -0.00020 3.14153 -3.14146 0.00027 3.14058 -0.00037 -0.00112 3.14112 -0.00046 3.14134 3.14071 -0.00068 0.00001 3.14145 3.14147 -0.00028 -3.14047 0.00093 0.00048 -3.14131 -0.00006 -3.14146 3.14134 -0.00006 0.00008 0.00006 -0.00013 0.00000 -0.00007 0.00006 -0.00014 0.00000 -0.00003 0.00002 -0.00001 0.00008 -0.00004 -0.00001 0.00000 -0.00008 -0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00004 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00004 -0.00002 0.00003 -0.00002 0.00000 -0.00003 0.00003 0.00002 0.00000 -0.00002 -0.00004 -0.00001 0.00005 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00007 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00032 0.00017 -0.00002 -0.00001 0.00002 0.00026 -0.00017 -0.00002 0.00003 0.00014 -0.00001 0.00006 0.00009 -0.00004 0.00001 -0.00009 -0.00001 -0.00008 0.00000 0.00006 0.00003 -0.00008 0.00004 0.00002 -0.00001 -0.00001 0.00011 -0.00031 0.00015 -0.00007 0.00006 -0.00001 -0.00002 0.00003 -0.00009 0.00013 -0.00005 -0.00007 0.00002 0.00005 -0.00006 0.00006 0.00000 0.00002 0.00006 -0.00009 -0.00023 0.00001 0.00022 0.00000 -0.00027 0.00026 0.00000 0.00011 -0.00011 -0.00016 -0.00015 0.00030 0.00003 0.00005 -0.00009 -0.00016 -0.00002 0.00018 -0.00004 0.00012 -0.00008 0.00047 0.00032 -0.00021 -0.00036 -0.00054 -0.00068 0.00017 0.00002 -0.00018 -0.00003 0.00031 -0.00017 -0.00049 0.00005 -0.00008 -0.00011 -0.00256 -0.00274 -0.00273 -0.00290 0.00045 -0.00002 0.00057 0.00011 -0.00006 0.00022 -0.00022 0.00006 0.00017 0.00031 0.00034 0.00048 -0.00024 -0.00096 -0.00041 -0.00114 0.00019 0.00019 -0.00008 -0.00009 -0.00010 0.00000 -0.00024 -0.00015 0.00015 -0.00009 0.00086 0.00062 -0.00005 -0.00002 -0.00004 -0.00001 -0.00017 0.00002 -0.00026 -0.00007 0.00019 0.00000 0.00043 0.00024 0.00025 0.00000 -0.00023 0.00002 -0.00009 -0.00004 -0.00014 0.00000 -0.00010 0.00000 -0.00001 0.00015 -0.00012 0.00003 -0.00001 -0.00010 -0.00003 0.00001 0.00001 -0.00008 -0.00003 -0.00001 0.00003 -0.00002 -0.00005 -0.00001 -0.00011 0.00006 0.00005 0.00003 0.00006 0.00006 0.00003 -0.00009 0.00018 -0.00001 -0.00016 -0.00001 0.00008 -0.00007 0.00004 -0.00015 0.00011 0.00007 -0.00004 -0.00003 -0.00002 -0.00012 0.00014 0.00009 0.00015 -0.00024 0.00003 -0.00009 0.00006 -0.00003 -0.00006 0.00009 -0.00003 -0.00003 0.00006 -0.00006 0.00007 -0.00001 -0.00010 -0.00001 0.00012 0.00013 0.00005 0.00075 0.00066 -0.00030 -0.00047 -0.00092 -0.00108 0.00010 0.00019 0.00020 -0.00029 -0.00051 0.00005 -0.00003 -0.00019 0.00150 0.00177 0.00140 0.00168 0.00037 -0.00010 0.00051 0.00004 0.00006 0.00017 -0.00013 -0.00001 0.00005 -0.00009 -0.00021 -0.00036 -0.00014 0.00012 0.00014 0.00040 0.00015 0.00008 0.00003 -0.00004 0.00025 0.00014 0.00040 0.00029 0.00002 0.00021 -0.00024 -0.00005 -0.00007 0.00010 -0.00001 0.00016 -0.00010 -0.00032 0.00001 -0.00021 -0.00009 0.00013 -0.00029 -0.00006 0.00056 0.00017 -0.00026 0.00001 -0.00008 0.00022 -0.00031 -0.00002 -0.00007 0.00014 -0.00002 0.00020 -0.00004 -0.00001 0.00001 -0.00018 -0.00004 -0.00007 0.00002 -0.00002 0.00000 -0.00009 0.00007 0.00000 -0.00006 -0.00002 0.00000 -0.00023 0.00023 -0.00004 0.00012 0.00004 0.00001 -0.00006 0.00008 0.00013 -0.00021 -0.00009 0.00010 -0.00002 -0.00002 -0.00009 0.00011 0.00010 0.00002 -0.00012 -0.00025 -0.00011 0.00036 0.00010 -0.00012 0.00003 0.00003 0.00002 -0.00005 -0.00019 -0.00021 0.00039 0.00001 0.00002 -0.00003 -0.00023 0.00005 0.00018 -0.00014 0.00011 0.00003 0.00060 0.00037 0.00053 0.00029 -0.00084 -0.00115 -0.00076 -0.00107 -0.00008 0.00016 0.00050 -0.00047 -0.00100 0.00010 -0.00011 -0.00030 -0.00106 -0.00096 -0.00132 -0.00122 0.00082 -0.00012 0.00108 0.00014 0.00000 0.00039 -0.00035 0.00005 0.00022 0.00021 0.00013 0.00012 -0.00038 -0.00084 -0.00028 -0.00074 0.00034 0.00027 -0.00005 -0.00012 0.00015 0.00014 0.00016 0.00015 0.00017 0.00012 0.00062 0.00057 -0.00012 0.00008 -0.00005 0.00015 -0.00026 -0.00030 -0.00025 -0.00028 0.00010 0.00013 0.00014 0.00018 3.70835 2.66625 2.63686 1.92391 2.55172 2.65392 2.57377 2.57302 2.77603 2.73090 2.65946 2.68866 2.68533 2.66922 2.06883 2.65171 2.06637 2.66488 2.07191 2.69655 2.06787 2.66923 2.67171 2.06904 2.06643 2.07060 1.87581 2.20241 2.20497 1.84113 2.00946 1.95390 2.15683 2.17246 1.83199 2.34388 2.10732 2.05563 2.14265 2.08491 2.20418 1.92195 2.15705 2.01439 2.14630 2.12249 2.08075 2.06726 2.13517 2.09754 2.11432 2.07133 2.10224 2.10250 2.07845 2.07715 2.07663 2.12941 2.10687 2.09504 2.08128 2.06689 2.10779 2.10850 2.17591 2.01760 2.08968 -0.00016 3.14089 -3.14154 -0.00050 0.00008 -3.14098 3.14146 0.00040 0.00017 -3.14087 3.14129 -0.00012 -3.14111 0.00027 -0.00010 3.14145 3.14114 -0.00070 -0.00107 3.14027 0.00002 -3.14139 3.14117 -0.00024 3.14101 -0.00053 0.00002 -3.14152 3.14132 -0.00018 -0.00002 -3.14153 -3.14105 0.00051 0.00028 -3.14134 0.00014 -3.14139 -3.14151 0.00015 3.14073 -0.00023 -0.00096 3.14126 -0.00029 3.14146 3.14133 -0.00011 -0.00010 3.14153 3.14142 -0.00013 -3.14073 0.00063 0.00023 3.14159 0.00004 -3.14133 3.14148 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000029 0.004811 0.001027 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.024842e-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 1 2 2 2 3 3 4 4 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 14 15 16 13 5 6 17 5 8 8 16 7 8 9 10 11 12 18 13 19 14 20 16 21 15 15 22 23 24 1.9621 1.4108 1.3955 1.0181 1.3504 1.4043 1.3621 1.3616 1.469 1.4451 1.4073 1.4227 1.421 1.4125 1.0948 1.4033 1.0935 1.4102 1.0964 1.427 1.0943 1.4125 1.4138 1.0949 1.0935 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 5 6 5 8 2 2 3 2 2 8 5 5 10 3 3 4 6 6 12 7 7 13 7 7 14 9 9 16 1 1 10 11 11 15 13 13 14 4 4 12 2 2 2 3 4 5 5 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 6 17 17 8 16 3 7 7 8 9 9 10 11 11 4 6 6 12 18 18 13 19 19 14 20 20 16 21 21 10 15 15 15 22 22 14 23 23 12 24 24 107.4756 126.2017 126.3227 105.4913 115.1269 111.9477 123.5763 124.4759 104.9608 134.2869 120.7523 117.7835 122.7588 119.4577 126.2915 110.1245 123.584 115.4106 122.9725 121.6169 119.2327 118.4516 122.3157 120.1745 121.1485 118.6769 120.4477 120.463 119.0893 119.0226 118.9937 121.9836 120.7141 120.0356 119.2503 118.4373 120.7646 120.7981 124.6786 115.5936 119.7279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 6 17 17 5 5 17 17 8 8 5 5 16 16 8 8 2 2 3 3 2 2 9 9 2 2 8 8 5 5 11 11 5 5 10 10 6 6 18 18 7 7 19 19 7 7 20 20 9 9 21 21 1 1 10 10 11 11 22 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 6 6 6 6 5 5 8 8 8 8 16 16 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 3 7 3 7 8 9 8 9 2 7 4 6 3 6 12 24 10 11 10 11 3 4 3 4 12 18 12 18 13 19 13 19 14 20 14 20 16 21 16 21 1 15 1 15 15 22 15 22 4 24 4 24 14 23 14 23 13 23 13 -0.0437 179.9383 -180.0273 -0.0453 0.0523 -179.8994 180.0358 0.0841 0.0141 -179.9677 179.9539 0.0201 -179.9153 0.0101 0.0004 180.009 180.0349 0.0148 0.0146 179.9945 -0.0458 -179.9818 179.9139 -0.022 179.967 -0.0526 0.0213 -179.9983 179.9718 -0.0225 -0.0088 -180.0032 -179.9474 0.0775 0.0322 -179.9429 -0.0115 -180.0037 -179.9922 0.0156 179.9419 -0.0213 -0.064 179.9728 -0.0261 179.9853 179.9496 -0.039 0.0007 179.9917 179.993 -0.016 -179.9357 0.0531 0.0274 180.0163 -0.0034 -179.9922 179.9853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.05249999999984 AuxInfo=1/0/N:14,12,11,15,9,16,10,7,13,6,5,8,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2/rA:24BrNN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3;s2;s5;s3s4s6;s6;s7;s7;s9;s1s10;s11;s13s14;s4s12;s2;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.500680 0.000000 5.621197 2.227238 0.000000 7.886999 3.488483 2.427500 0.000000 5.308131 1.369048 1.315410 3.445539 0.000000 7.448757 1.368375 2.279031 2.415425 2.208605 0.000000 4.161713 2.458542 2.458558 4.812255 1.443168 3.588180 0.000000 6.950748 2.180071 1.372199 1.356260 2.128359 1.390201 3.540415 0.000000 8.812650 2.535852 3.594889 2.868502 3.585676 1.390504 4.924919 2.431731 0.000000 2.856266 3.666589 2.975816 5.369606 2.457916 4.627791 1.394701 4.262744 5.998734 0.000000 4.679936 2.928058 3.647410 5.855516 2.457186 4.237786 1.394703 4.531231 5.425295 2.416158 0.000000 9.577654 3.696189 4.088611 2.445607 4.478371 2.354134 5.903194 2.728114 1.392378 6.830648 6.574624 0.000000 1.890032 4.834989 4.350939 6.756284 3.736074 5.920251 2.415700 5.640289 7.273515 1.395014 2.789905 8.176720 0.000000 4.161328 4.301790 4.835028 7.148394 3.735455 5.620486 2.415606 5.845691 6.808132 2.789939 1.394816 7.963910 2.416182 0.000000 2.855121 5.089838 5.117634 7.535156 4.232392 6.335160 2.789223 6.309639 7.621338 2.416076 2.415928 8.674058 1.394929 1.394905 0.000000 9.121043 3.998918 3.587355 1.354038 4.364126 2.671170 5.797938 2.274817 2.400813 6.512543 6.692879 1.390917 7.899486 8.048638 8.578054 0.000000 6.801845 1.011561 3.196713 4.433185 2.135284 2.122562 2.769838 3.163660 2.921350 4.064128 2.780818 4.246542 5.042517 4.079403 5.048553 4.788017 0.000000 9.361929 2.915486 4.451458 3.951571 4.177699 2.172604 5.372893 3.422189 1.083094 6.547687 5.638090 2.170936 7.733473 6.979974 7.920126 3.398149 2.926759 0.000000 2.962534 3.965383 2.728131 4.941699 2.683549 4.659867 2.158974 4.024127 6.018260 1.088312 3.404335 6.663736 2.153126 3.878238 3.400515 6.162237 4.552072 6.698573 0.000000 5.766356 2.687645 3.945719 5.871521 2.709798 3.975790 2.174766 4.546075 4.985821 3.413560 1.086984 6.218785 3.876397 2.134268 3.387753 6.527487 2.284420 5.042127 4.320189 0.000000 10.644724 4.647026 5.173711 3.407628 5.526271 3.354641 6.936537 3.812007 2.154844 7.893722 7.536357 1.085102 9.230511 8.926642 9.689509 2.154259 5.073031 2.515827 7.735037 7.101934 0.000000 5.008999 4.969000 5.765288 7.998490 4.609204 6.305942 3.399970 6.679160 7.389425 3.876025 2.154212 8.611992 3.400300 1.086089 2.154030 8.814702 4.572544 7.430865 4.964324 2.450095 9.521883 0.000000 2.982142 6.150179 6.187513 8.609982 5.319308 7.412493 3.876153 7.393966 8.685276 3.407370 3.394632 9.755389 2.164746 2.144892 1.087034 9.663709 6.048219 8.947469 4.306125 4.271123 10.765515 2.465841 0.000000 9.911002 5.079058 4.467359 2.055893 5.366611 3.757763 6.782770 3.242845 3.386644 7.405569 7.725981 2.147956 8.796526 9.067752 9.542897 1.086808 5.874649 4.303425 6.960880 7.585516 2.478937 9.853578 10.624203 0.000000 1.1773258 0.1604759 0.1431739 -9.95803 -9.95427 -9.94048 -9.93397 -9.93205 -9.92857 -9.92834 -9.92801 -9.92535 -9.91882 -0.98350 -0.87520 -0.83513 -0.82533 -0.77693 -0.74829 -0.73019 -0.69370 -0.68332 -0.61902 -0.60112 -0.58514 -0.56315 -0.55557 -0.51630 -0.48949 -0.48062 -0.45321 -0.44342 -0.43186 -0.42630 -0.41706 -0.39800 -0.39601 -0.38007 -0.36987 -0.34870 -0.34291 -0.33699 -0.33182 -0.30485 -0.29423 -0.26374 -0.26170 -0.23687 -0.23493 -0.23071 -0.21946 -0.20304 -0.09023 -0.05963 -0.05213 -0.03423 -0.02522 0.01432 0.03540 0.04466 0.05041 0.05951 0.08960 0.09143 0.10143 0.10568 0.11772 0.13009 0.13524 0.14318 0.14864 0.16891 0.18266 0.18818 0.19480 0.19758 0.20998 0.21602 0.23174 0.24582 0.25244 0.25428 0.26266 0.26912 0.28512 0.28757 0.30932 0.31516 0.31980 0.32067 0.33120 0.33827 0.34223 0.34844 0.35619 0.36055 0.37239 0.37401 0.37951 0.38352 0.39184 0.39996 0.40095 0.41018 0.41055 0.41466 0.42000 0.43093 0.44091 0.44393 0.46040 0.47496 0.49121 0.50318 0.51454 0.52993 0.54595 0.55282 0.56017 0.57390 0.60516 0.62159 0.63024 0.63677 0.64148 0.65159 0.66592 0.67762 0.68579 0.71011 0.71906 0.75265 0.77048 0.80785 0.81759 0.86473 0.88646 0.89794 0.91956 0.92350 0.94866 0.96179 0.98739 0.98961 1.01682 1.03462 1.05622 1.11395 1.13143 1.15745 1.15875 1.22304 1.23751 1.29529 1.35789 1.41464 1.44293 1.47822 1.52015 7.93688 22.26922 22.40221 22.47912 22.50638 22.53004 22.58208 22.61110 22.63494 22.67718 22.69029 22.73472 22.78540 31.47659 31.52887 31.58258 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.06924 -13.99809 -13.99280 -9.98250 -9.96809 -9.95803 -9.95427 -9.94048 -9.93397 -9.93205 -9.92857 -9.92834 -9.92801 -9.92535 -9.91882 -0.98350 -0.87520 -0.83513 -0.82533 -0.77693 -0.74829 -0.73019 -0.69370 -0.68332 -0.61902 -0.60112 -0.58514 -0.56315 -0.55557 -0.51630 -0.48949 -0.48062 -0.45321 -0.44342 -0.43186 -0.42630 -0.41706 -0.39800 -0.39601 -0.38007 -0.36987 -0.34870 -0.34291 -0.33699 -0.33182 -0.30485 -0.29423 -0.26374 -0.26170 -0.23687 -0.23493 -0.23071 -0.21946 -0.20304 -0.09023 -0.05963 -0.05213 -0.03423 -0.02522 0.01432 0.03540 0.04466 0.05041 0.05951 0.08960 0.09143 0.10143 0.10568 0.11772 0.13009 0.13524 0.14318 0.14864 0.16891 0.18266 0.18818 0.19480 0.19758 0.20998 0.21602 0.23174 0.24582 0.25244 0.25428 0.26266 0.26912 0.28512 0.28757 0.30932 0.31516 0.31980 0.32067 0.33120 0.33827 0.34223 0.34844 0.35619 0.36055 0.37239 0.37401 0.37951 0.38352 0.39184 0.39996 0.40095 0.41018 0.41055 0.41466 0.42000 0.43093 0.44091 0.44393 0.46040 0.47496 0.49121 0.50318 0.51454 0.52993 0.54595 0.55282 0.56017 0.57390 0.60516 0.62159 0.63024 0.63677 0.64148 0.65159 0.66592 0.67762 0.68579 0.71011 0.71906 0.75265 0.77048 0.80785 0.81759 0.86473 0.88646 0.89794 0.91956 0.92350 0.94866 0.96179 0.98739 0.98961 1.01682 1.03462 1.05622 1.11395 1.13143 1.15745 1.15875 1.22304 1.23751 1.29529 1.35789 1.41464 1.44293 1.47822 1.52015 7.93688 22.26922 22.40221 22.47912 22.50638 22.53004 22.58208 22.61110 22.63494 22.67718 22.69029 22.73472 22.78540 31.47659 31.52887 31.58258 0.00001 -0.00001 0.00008 -0.00021 0.00026 -0.00006 -0.00008 -0.00013 -0.00007 -0.00006 -0.00025 -0.00005 0.00001 -0.00011 -0.00005 0.00045 -0.00328 0.04462 0.19371 0.41431 -0.12748 -0.13497 -0.18571 0.22789 0.00959 0.02168 0.07211 0.06461 -0.10467 0.07995 -0.09142 -0.02501 -0.02220 -0.00807 0.02653 -0.02848 0.07704 -0.07740 0.07112 0.00327 -0.00126 -0.00237 0.00314 0.03460 -0.02143 0.00182 -0.00024 0.00008 0.00170 0.00237 -0.00055 -0.00167 -0.00111 0.00136 -0.00709 -0.00545 -0.00535 -0.20838 -0.01876 0.01559 -0.01495 0.00655 0.00026 0.01974 -0.03645 -0.00120 0.03973 0.00512 0.00196 0.00379 -0.03427 -0.04337 0.06146 0.01406 0.05829 0.07529 0.06426 -0.01097 0.00579 -0.03073 -0.05861 -0.05269 0.02043 0.02244 -0.01240 0.02349 -0.00727 0.01175 -0.01737 0.02288 -0.00624 -0.03328 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21292 0.79562 1.22005 1.11001 1.34560 0.39269 0.30092 0.53126 0.02224 0.01368 0.01812 1.15908 0.83107 0.83070 0.71534 0.99161 1.02536 1.14101 0.11495 0.19607 0.42163 1.15971 0.83027 0.88671 0.74387 0.95097 1.08880 0.91115 -0.07484 0.20771 0.26613 1.15979 0.83027 0.89557 0.74200 0.93097 1.13181 0.85590 -0.14791 0.27668 0.26717 1.17428 0.81389 0.77686 0.28745 0.93580 0.84063 0.83061 -0.09477 0.17681 0.19703 1.17420 0.81398 0.76263 0.25445 0.87570 0.92316 0.85738 -0.12400 0.00822 0.17846 1.17426 0.81381 0.75838 0.40427 0.91447 0.93496 0.80285 -0.07512 -0.28197 0.18337 1.17421 0.81395 0.77088 0.34810 0.88970 0.90024 0.84674 -0.04815 0.29584 0.22756 1.17431 0.81411 0.74937 0.52977 0.91404 0.93785 0.79373 0.03675 0.17126 0.22808 1.17433 0.81389 0.75387 0.55336 0.91255 0.95410 0.77075 -0.00144 0.19198 0.19197 1.17432 0.81400 0.74983 0.53891 0.93555 0.92413 0.78362 0.11875 0.12410 0.23800 1.17434 0.81412 0.75631 0.48999 0.94271 0.91011 0.78781 0.09559 -0.04384 0.21762 1.17443 0.81397 0.74485 0.67319 0.90386 0.85091 0.81900 0.00720 -0.01883 0.26627 1.17438 0.81410 0.75666 0.50718 0.92602 0.93515 0.76490 -0.01234 0.13502 0.23047 1.17436 0.81406 0.75705 0.50499 0.95758 0.89974 0.77298 0.17358 -0.06578 0.19868 1.17437 0.81413 0.76635 0.48741 0.90607 0.92264 0.78014 0.15074 0.17262 0.21970 0.49315 0.18814 0.51892 0.23489 0.51000 0.19819 0.52120 0.24786 0.51699 0.24483 0.51892 0.23930 0.51596 0.22804 0.52084 0.23066 0.3168 -7.0035 1.6509 7.2024 -89.3721 -97.2082 -105.2083 -2.9363 4.6226 1.4473 7.8907 0.0547 -7.9454 -2.9363 4.6226 1.4473 182.6915 -89.9290 -14.2968 28.9001 -59.2989 -1.4878 45.4387 -19.1430 3.9525 -6.6733 -5846.0265 -1034.6359 -188.3486 341.0803 113.1515 223.7430 -15.6103 52.8730 -28.4554 -1192.7224 -1170.2065 -217.9489 -4.5820 42.5728 83.4799 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.05249999999984 AuxInfo=1/0/N:14,12,11,15,9,16,10,7,13,6,5,8,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2/rA:24BrNN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3;s2;s5;s3s4s6;s6;s7;s7;s9;s1s10;s11;s13s14;s4s12;s2;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.708158 0.000000 5.550399 2.288668 0.000000 7.820767 3.565474 2.468161 0.000000 5.379975 1.410828 1.350352 3.516706 0.000000 7.595803 1.395503 2.335931 2.474124 2.262817 0.000000 4.248226 2.537912 2.495471 4.895098 1.469048 3.675622 0.000000 6.954408 2.253180 1.404277 1.362146 2.192807 1.445059 3.621299 0.000000 9.003070 2.582763 3.660830 2.919104 3.658918 1.407333 5.037097 2.479623 0.000000 2.913885 3.795679 2.900231 5.346849 2.475984 4.720214 1.422670 4.267195 6.125020 0.000000 4.768935 3.018294 3.787081 6.050043 2.537052 4.377919 1.421037 4.709423 5.589978 2.455966 0.000000 9.683081 3.755272 4.142897 2.470048 4.552105 2.383636 6.008893 2.752547 1.412497 6.909925 6.759988 0.000000 1.962074 4.972011 4.303262 6.748318 3.764515 6.027314 2.437886 5.663376 7.419313 1.403324 2.806863 8.274492 0.000000 4.240294 4.427249 4.949409 7.322093 3.818264 5.777987 2.454113 6.011064 7.000187 2.829581 1.410235 8.161510 2.428165 0.000000 2.920925 5.254586 5.174827 7.639522 4.314871 6.497509 2.846619 6.428409 7.823057 2.462623 2.454414 8.850519 1.412545 1.413773 0.000000 9.123291 4.089717 3.643157 1.361594 4.452574 2.739811 5.905885 2.298798 2.464585 6.541359 6.906280 1.426966 7.943072 8.252946 8.725550 0.000000 7.099367 1.018083 3.261300 4.521381 2.173388 2.160329 2.853110 3.246019 2.987090 4.247887 2.825749 4.326173 5.238196 4.195860 5.246753 4.896745 0.000000 9.650225 2.978651 4.539584 4.013810 4.273026 2.203665 5.516515 3.490807 1.094774 6.738822 5.813265 2.194311 7.949821 7.201985 8.177831 3.466669 3.013541 0.000000 3.044501 4.060572 2.520073 4.793040 2.650077 4.693417 2.168416 3.919807 6.086111 1.093496 3.437605 6.662808 2.192195 3.922841 3.462671 6.081614 4.721254 6.844384 0.000000 5.865050 2.727612 4.146574 6.141909 2.798877 4.118858 2.198465 4.780212 5.147543 3.458894 1.096401 6.436236 3.903018 2.162127 3.436327 6.806941 2.184646 5.179696 4.353547 0.000000 10.776719 4.717153 5.237033 3.432577 5.611906 3.393288 7.057110 3.844563 2.181696 7.994250 7.735435 1.094267 9.351627 9.143951 9.889096 2.179897 5.166886 2.541215 7.757007 7.328647 0.000000 5.091179 5.093521 5.919662 8.224130 4.708447 6.482670 3.446578 6.885023 7.602906 3.924460 2.175603 8.847113 3.420572 1.094887 2.170309 9.069890 4.665971 7.663563 5.017726 2.484437 9.777984 0.000000 3.024337 6.329761 6.242304 8.710010 5.408237 7.587002 3.940142 7.513955 8.904438 3.450949 3.447814 9.943167 2.184341 2.185804 1.093537 9.812191 6.269934 9.231314 4.366902 4.338822 10.979515 2.508720 0.000000 9.880006 5.180394 4.537492 2.084118 5.468032 3.835537 6.900311 3.280102 3.452632 7.427832 7.956032 2.188045 8.830227 9.283649 9.689146 1.095729 5.992053 4.369924 6.866377 7.891604 2.502324 10.126429 10.767505 0.000000 1.0899792 0.1584747 0.1383585 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= 174 174 175 175 175 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 6216 NPrTT= 31971 LenC2= 5645 LenP2D= 19208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 7.68D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 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= 172 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -638.666378409924 -638.700244557623 -0.033866147700 -638.821138811099 -0.120894253475 -638.835746290683 -0.014607479584 -638.867322334372 -0.031576043690 -638.869193918835 -0.001871584462 -638.869401185299 -0.000207266464 -638.869417427054 -0.000016241755 -638.869420925638 -0.000003498584 -638.869421099658 -0.000000174020 -638.869421136423 -0.000000036765 -638.869421137847 -0.000000001424 -638.869421138134 -0.000000000286 -638.869421138132 0.000000000001 -638.869421138139 -0.000000000006 -638.869421138 15 6.281098696275e+02 -3.348942340688e+03 1.147729676053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127021231. IVT= 115063 IEndB= 115063 NGot= 2818572288 MDV= 2694370845 LenX= 2694370845 LenY= 2694339075 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.24628470e-01 -2.75539629e+00 6.49514540e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.014879083 0.019415067 0.004487351 0.000377674 -0.034126239 0.008761857 -0.008964425 0.033961094 -0.008758873 0.001958756 0.005662592 -0.001889104 -0.023856528 -0.001972489 0.000816774 0.010786839 -0.027089070 0.008218923 0.004047913 -0.001127360 -0.000297953 0.020361360 0.037850639 -0.010705528 0.000101562 -0.011458373 0.003952199 -0.003375290 0.019060638 0.002814565 -0.003475986 -0.016520356 -0.001049605 0.008129834 -0.016947390 0.005910001 0.010315260 -0.009575128 -0.002559684 -0.000083135 -0.007079677 -0.000990105 -0.017767167 -0.004867767 -0.000809403 0.005187692 0.028879588 -0.009004538 -0.003775000 -0.004633617 0.002561089 0.001487487 -0.007650959 0.002517211 0.004673191 0.002361347 -0.000388506 0.005666404 -0.003331472 -0.002294372 0.005876080 -0.000670393 0.000484088 -0.003229708 -0.004729191 -0.001221421 -0.005503942 0.001095731 0.000236403 0.005940215 0.003492785 -0.000791369 0.037850639 0.011641140 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -638.885236076942 -638.885264999513 -0.000028922571 -638.885265020536 -0.000000021022 -638.885265222902 -0.000000202366 -638.885265287062 -0.000000064160 -638.885265289252 -0.000000002189 -638.885265289364 -0.000000000113 -638.885265289414 -0.000000000050 -638.885265289409 0.000000000005 -638.885265289 9 6.269618581804e+02 -3.315093239508e+03 1.131516418664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127021231. IVT= 115063 IEndB= 115063 NGot= 2818572288 MDV= 2694370845 LenX= 2694370845 LenY= 2694339075 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= 15753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.075161 -14.004147 -14.002727 -9.993252 -9.974413 -9.968606 -9.965362 -9.950754 -9.940628 -9.940567 -9.937023 -9.935158 -9.934772 -9.929232 -9.926098 -0.959357 -0.869719 -0.825657 -0.813920 -0.762544 -0.742821 -0.723894 -0.688656 -0.679432 -0.614382 -0.597173 -0.580523 -0.559166 -0.551547 -0.510747 -0.486235 -0.477041 -0.453201 -0.430157 -0.426619 -0.422210 -0.413335 -0.395989 -0.392690 -0.380040 -0.364798 -0.353770 -0.340577 -0.338182 -0.328527 -0.303464 -0.288007 -0.263146 -0.258011 -0.241004 -0.236264 -0.230597 -0.215583 -0.206231 -0.099589 -0.062171 -0.055731 -0.050932 -0.035394 0.006768 0.021301 0.047085 0.053251 0.058250 0.086680 0.089617 0.094650 0.094804 0.108172 0.122521 0.128143 0.140548 0.151489 0.155806 0.166985 0.180288 0.188125 0.195495 0.202286 0.209247 0.227607 0.238337 0.244532 0.245417 0.260228 0.264920 0.273552 0.292202 0.292561 0.305394 0.307215 0.318063 0.331187 0.331956 0.334109 0.344910 0.346323 0.355531 0.358501 0.364575 0.370656 0.377980 0.379829 0.385081 0.396061 0.401356 0.401831 0.407704 0.416388 0.421833 0.434606 0.447253 0.454993 0.470353 0.477094 0.487879 0.500481 0.523686 0.531532 0.539409 0.561413 0.565851 0.579682 0.594460 0.611656 0.626698 0.633838 0.641115 0.648412 0.669391 0.678220 0.685366 0.704668 0.748794 0.788786 0.799799 0.809325 0.850079 0.878710 0.907431 0.910320 0.931527 0.946621 0.964730 0.983295 1.010863 1.013956 1.025567 1.068839 1.114551 1.128075 1.158589 1.160801 1.212740 1.252526 1.324122 1.360546 1.410403 1.433453 1.480516 1.544323 7.610139 22.261970 22.404054 22.471223 22.498314 22.521022 22.571719 22.597288 22.604917 22.669706 22.674897 22.703654 22.758367 31.468542 31.525237 31.578513 22.044361 22.046210 22.045733 15.954480 15.956866 15.953680 15.952973 15.953863 15.955428 15.955867 15.954626 15.955329 15.955410 15.953181 15.955739 1.786558 1.899546 1.972858 1.470957 1.019195 1.687685 1.570046 1.534309 1.659687 1.607182 1.638255 1.550378 1.591652 1.647860 1.325925 1.378838 1.373443 1.423201 1.464836 1.529687 1.125101 1.339740 1.339499 1.255594 1.371672 0.959741 1.465102 1.448267 1.192968 1.297815 1.303794 0.953458 1.142044 0.757345 1.954770 1.484316 1.118785 1.353094 1.891977 1.583840 1.410478 1.646719 1.452367 1.632052 1.818443 1.359733 0.301608 0.309866 0.327512 1.253891 1.959265 1.812294 1.275040 1.389413 1.247770 1.302952 1.383527 1.672104 1.562367 1.520290 1.667129 1.373311 1.191004 1.444249 1.528765 1.378280 1.479170 1.425038 1.296825 1.543908 1.280414 1.485596 1.853811 1.316008 1.187854 1.655879 1.365014 1.909138 1.357831 1.349675 1.710268 1.392571 2.058607 2.106691 2.145353 1.514968 1.466104 1.969549 2.389908 2.324568 2.067544 1.441578 1.900428 1.486822 2.178707 1.978049 1.168960 1.979912 2.324558 1.435347 2.895525 1.437224 1.835849 2.453052 2.139278 2.754195 2.031970 2.518329 3.194635 2.122205 2.248505 2.594077 2.077901 2.313701 2.168951 2.003165 2.368625 2.056785 2.251266 2.095332 2.714579 2.810951 2.611067 2.911754 2.892724 2.859369 2.753149 2.928550 2.826387 2.730129 2.711069 2.740552 2.832886 2.934093 2.723279 2.560642 3.095906 2.630287 2.596066 2.728263 2.992398 2.949329 3.695164 2.903601 3.771480 4.255812 3.404635 57.406170 57.408438 57.410652 57.405195 57.402928 57.402260 57.398013 57.393706 57.396339 57.394974 57.384918 57.380596 80.071298 80.069686 80.068256 6.269618581804D+02 PT1505.900S Fri Sep 1 09:27:40 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br N N N C C C C C C C C C C C C H H H H H H H H 0.036891 -0.426814 0.029522 0.057753 0.061401 0.275822 0.370716 -0.219060 -0.349267 -0.315361 -0.401198 -0.144761 -0.234829 -0.231536 -0.187242 -0.394161 0.318711 0.246194 0.291809 0.230948 0.238182 0.241782 0.255996 0.248502 0.00000 -9.96861 -9.96536 -9.95075 -9.94063 -9.94057 -9.93702 -9.93516 -9.93477 -9.92923 -9.92610 -0.95936 -0.86972 -0.82566 -0.81392 -0.76254 -0.74282 -0.72389 -0.68866 -0.67943 -0.61438 -0.59717 -0.58052 -0.55917 -0.55155 -0.51075 -0.48623 -0.47704 -0.45320 -0.43016 -0.42662 -0.42221 -0.41334 -0.39599 -0.39269 -0.38004 -0.36480 -0.35377 -0.34058 -0.33818 -0.32853 -0.30346 -0.28801 -0.26315 -0.25801 -0.24100 -0.23626 -0.23060 -0.21558 -0.20623 -0.09959 -0.06217 -0.05573 -0.05093 -0.03539 0.00677 0.02130 0.04708 0.05325 0.05825 0.08668 0.08962 0.09465 0.09480 0.10817 0.12252 0.12814 0.14055 0.15149 0.15581 0.16699 0.18029 0.18812 0.19549 0.20229 0.20925 0.22761 0.23834 0.24453 0.24542 0.26023 0.26492 0.27355 0.29220 0.29256 0.30539 0.30722 0.31806 0.33119 0.33196 0.33411 0.34491 0.34632 0.35553 0.35850 0.36457 0.37066 0.37798 0.37983 0.38508 0.39606 0.40136 0.40183 0.40770 0.41639 0.42183 0.43461 0.44725 0.45499 0.47035 0.47709 0.48788 0.50048 0.52369 0.53153 0.53941 0.56141 0.56585 0.57968 0.59446 0.61166 0.62670 0.63384 0.64111 0.64841 0.66939 0.67822 0.68537 0.70467 0.74879 0.78879 0.79980 0.80932 0.85008 0.87871 0.90743 0.91032 0.93153 0.94662 0.96473 0.98329 1.01086 1.01396 1.02557 1.06884 1.11455 1.12808 1.15859 1.16080 1.21274 1.25253 1.32412 1.36055 1.41040 1.43345 1.48052 1.54432 7.61014 22.26197 22.40405 22.47122 22.49831 22.52102 22.57172 22.59729 22.60492 22.66971 22.67490 22.70365 22.75837 31.46854 31.52524 31.57851 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.07516 -14.00415 -14.00273 -9.99325 -9.97441 -9.96861 -9.96536 -9.95075 -9.94063 -9.94057 -9.93702 -9.93516 -9.93477 -9.92923 -9.92610 -0.95936 -0.86972 -0.82566 -0.81392 -0.76254 -0.74282 -0.72389 -0.68866 -0.67943 -0.61438 -0.59717 -0.58052 -0.55917 -0.55155 -0.51075 -0.48623 -0.47704 -0.45320 -0.43016 -0.42662 -0.42221 -0.41334 -0.39599 -0.39269 -0.38004 -0.36480 -0.35377 -0.34058 -0.33818 -0.32853 -0.30346 -0.28801 -0.26315 -0.25801 -0.24100 -0.23626 -0.23060 -0.21558 -0.20623 -0.09959 -0.06217 -0.05573 -0.05093 -0.03539 0.00677 0.02130 0.04708 0.05325 0.05825 0.08668 0.08962 0.09465 0.09480 0.10817 0.12252 0.12814 0.14055 0.15149 0.15581 0.16699 0.18029 0.18812 0.19549 0.20229 0.20925 0.22761 0.23834 0.24453 0.24542 0.26023 0.26492 0.27355 0.29220 0.29256 0.30539 0.30722 0.31806 0.33119 0.33196 0.33411 0.34491 0.34632 0.35553 0.35850 0.36457 0.37066 0.37798 0.37983 0.38508 0.39606 0.40136 0.40183 0.40770 0.41639 0.42183 0.43461 0.44725 0.45499 0.47035 0.47709 0.48788 0.50048 0.52369 0.53153 0.53941 0.56141 0.56585 0.57968 0.59446 0.61166 0.62670 0.63384 0.64111 0.64841 0.66939 0.67822 0.68537 0.70467 0.74879 0.78879 0.79980 0.80932 0.85008 0.87871 0.90743 0.91032 0.93153 0.94662 0.96473 0.98329 1.01086 1.01396 1.02557 1.06884 1.11455 1.12808 1.15859 1.16080 1.21274 1.25253 1.32412 1.36055 1.41040 1.43345 1.48052 1.54432 7.61014 22.26197 22.40405 22.47122 22.49831 22.52102 22.57172 22.59729 22.60492 22.66971 22.67490 22.70365 22.75837 31.46854 31.52524 31.57851 -0.00001 -0.00001 0.00008 -0.00019 0.00033 -0.00007 -0.00010 -0.00015 -0.00007 -0.00007 -0.00016 -0.00016 -0.00003 -0.00011 -0.00005 0.00050 -0.00202 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0.00710 -0.10501 -0.00385 0.70845 1.41045 -0.76070 -2.20594 0.00409 -0.24567 -0.22577 1.05472 -2.12577 -1.26915 -0.01012 0.73665 0.08521 0.00451 -0.71555 -0.78610 -0.22026 -0.18075 0.36285 0.25141 -0.13006 -0.52919 0.69659 -0.51998 -0.36851 -0.15905 -0.46360 0.79229 0.63852 0.37362 -0.53474 -0.88164 0.17082 -1.81840 -0.18405 -0.31250 3.41858 0.20529 -1.21646 -1.61316 0.92317 0.59855 -1.48844 -0.12890 -0.22418 -0.09394 -0.03062 -0.06737 -0.04571 0.00992 0.04862 -0.00196 -0.03731 0.01113 -0.00903 0.01635 -0.00838 -0.05377 -0.06467 -0.01050 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21468 0.78698 1.23217 1.07018 1.35650 0.42290 0.28983 0.55480 0.02267 0.01282 0.02007 1.15913 0.83109 0.82608 0.74326 0.97206 0.99755 1.15258 0.12936 0.18025 0.46282 1.15981 0.83019 0.88922 0.78016 0.94240 1.08512 0.87962 -0.03356 0.20376 0.28703 1.15979 0.83028 0.89406 0.74893 0.92928 1.15954 0.82502 -0.13933 0.27580 0.27137 1.17440 0.81395 0.77453 0.32553 0.91296 0.82120 0.81859 -0.09890 0.16182 0.21237 1.17430 0.81404 0.76075 0.30238 0.86528 0.90834 0.83053 -0.13799 -0.01655 0.20897 1.17434 0.81386 0.75489 0.45832 0.89428 0.92850 0.79023 -0.06746 -0.32875 0.21708 1.17431 0.81402 0.76867 0.38808 0.87405 0.88525 0.82865 -0.03644 0.28959 0.22175 1.17436 0.81414 0.74897 0.54333 0.90130 0.94675 0.77465 0.03292 0.15548 0.24006 1.17436 0.81392 0.75440 0.57078 0.90863 0.95785 0.75211 -0.02207 0.18586 0.19408 1.17435 0.81404 0.74899 0.54884 0.92394 0.92001 0.77544 0.10126 0.09892 0.25610 1.17440 0.81416 0.75628 0.51186 0.93533 0.90854 0.76383 0.10145 -0.07235 0.25190 1.17453 0.81396 0.74557 0.69427 0.89536 0.81885 0.81073 -0.00204 -0.01422 0.27309 1.17441 0.81412 0.75614 0.52358 0.91668 0.93453 0.75458 -0.00807 0.12218 0.23868 1.17440 0.81409 0.75744 0.52465 0.95216 0.89376 0.76287 0.16824 -0.06485 0.22105 1.17442 0.81416 0.76652 0.50390 0.89381 0.92659 0.76003 0.14005 0.16360 0.23040 0.49075 0.19526 0.51331 0.24421 0.50449 0.19082 0.51828 0.28071 0.51317 0.25688 0.51464 0.24900 0.51168 0.23151 0.51583 0.24012 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br N N N C C C C C C C C C C C C H H H H H H H H 0.016405 -0.454175 -0.023753 0.045264 0.083553 0.289961 0.364701 -0.207922 -0.331947 -0.289929 -0.361901 -0.145394 -0.210090 -0.226841 -0.203798 -0.373484 0.313990 0.242484 0.304694 0.201013 0.229955 0.236362 0.256805 0.244048 0.00000 3.22674514e-01 -2.90333548e+00 4.94380298e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8202 -7.3795 0.1257 7.4260 -88.1032 -96.8829 -106.6973 -1.5968 0.5626 -0.3391 9.1246 0.3449 -9.4695 -1.5968 0.5626 -0.3391 192.9606 -105.5330 -1.6384 33.4316 -66.7282 1.9696 46.0275 -17.2643 0.0546 -1.2944 -5945.5397 -1160.9936 -128.1849 405.4600 -68.8424 240.6552 10.9677 -101.8483 16.0156 -1231.9102 -1207.7320 -242.2040 5.1005 -28.4354 98.7090 0 -638.8852653 5.013E-9 7.228E-5 6.7839368,0.2564123,-7.0403491,-1.1871837,0.4182478,-0.252087 C01 [X(C12H8Br1N3)] 0.3226745 -2.9033355 0.049438 @ -0.000042385 0.000063896 -0.000006086 0.000194963 0.000017753 -0.000036870 -0.000096196 -0.000057926 0.000020475 -0.000114519 -0.000121150 0.000004230 -0.000055733 0.000089935 0.000067314 -0.000161684 -0.000116193 0.000016894 0.000078995 -0.000120815 -0.000007086 0.000210445 0.000121845 -0.000090070 -0.000006392 0.000043775 0.000058425 -0.000151286 0.000166153 -0.000010589 -0.000027954 0.000069071 0.000017557 -0.000012378 0.000011887 -0.000015239 0.000174110 -0.000184415 0.000005801 0.000047173 -0.000014931 -0.000000449 -0.000086230 0.000058100 -0.000009404 0.000037004 -0.000003746 0.000028139 -0.000021475 0.000007085 -0.000019378 0.000007121 -0.000000200 -0.000010123 0.000025077 -0.000023799 0.000008246 -0.000005553 -0.000006923 -0.000024141 -0.000003901 -0.000004646 -0.000004050 -0.000000267 0.000005614 0.000002883 0.000016561 0.000009092 0.000009277 -0.000005495 -0.000009460 -0.000005755 266.05249999999984 AuxInfo=1/0/N:14,12,11,15,9,16,10,7,13,6,5,8,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2/rA:24BrNN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3;s2;s5;s3s4s6;s6;s7;s7;s9;s1s10;s11;s13s14;s4s12;s2;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000153608 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H8BrN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.05249999999984 0 1 AuxInfo=1/0/N:14,12,11,15,9,16,10,7,13,6,5,8,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2/rA:24BrNN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3;s2;s5;s3s4s6;s6;s7;s7;s9;s1s10;s11;s13s14;s4s12;s2;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29739.inp" -scrdir="/scratch/" chk=000153608-Freq.chk nprocshared=12 mem=21GB #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 000153608 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 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 (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| 0.000195 0.000074 0.005978 0.001836 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.970556e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 917.7296897827 177 411 177 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.05249999999984 AuxInfo=1/0/N:14,12,11,15,9,16,10,7,13,6,5,8,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2/rA:24BrNN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3;s2;s5;s3s4s6;s6;s7;s7;s9;s1s10;s11;s13s14;s4s12;s2;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.708159 0.000000 5.550399 2.288669 0.000000 7.820767 3.565474 2.468161 0.000000 5.379975 1.410828 1.350353 3.516705 0.000000 7.595803 1.395503 2.335931 2.474124 2.262816 0.000000 4.248226 2.537913 2.495471 4.895097 1.469048 3.675622 0.000000 6.954407 2.253180 1.404277 1.362146 2.192807 1.445060 3.621298 0.000000 9.003070 2.582763 3.660830 2.919104 3.658918 1.407333 5.037097 2.479624 0.000000 2.913885 3.795679 2.900231 5.346849 2.475984 4.720214 1.422669 4.267194 6.125020 0.000000 4.768936 3.018294 3.787082 6.050044 2.537052 4.377919 1.421038 4.709423 5.589979 2.455966 0.000000 9.683081 3.755271 4.142897 2.470048 4.552105 2.383635 6.008893 2.752548 1.412496 6.909925 6.759988 0.000000 1.962074 4.972011 4.303262 6.748318 3.764515 6.027313 2.437886 5.663376 7.419313 1.403324 2.806862 8.274492 0.000000 4.240294 4.427249 4.949409 7.322093 3.818264 5.777987 2.454113 6.011064 7.000188 2.829581 1.410234 8.161510 2.428164 0.000000 2.920925 5.254586 5.174827 7.639522 4.314871 6.497509 2.846619 6.428408 7.823057 2.462623 2.454414 8.850519 1.412544 1.413773 0.000000 9.123291 4.089717 3.643156 1.361594 4.452573 2.739811 5.905884 2.298798 2.464585 6.541358 6.906280 1.426967 7.943072 8.252946 8.725550 0.000000 7.099368 1.018083 3.261301 4.521381 2.173388 2.160329 2.853111 3.246019 2.987091 4.247887 2.825749 4.326173 5.238196 4.195860 5.246753 4.896745 0.000000 9.650225 2.978651 4.539585 4.013810 4.273026 2.203665 5.516515 3.490808 1.094775 6.738822 5.813265 2.194311 7.949821 7.201985 8.177831 3.466670 3.013541 0.000000 3.044501 4.060573 2.520074 4.793040 2.650077 4.693417 2.168416 3.919807 6.086111 1.093497 3.437606 6.662808 2.192195 3.922842 3.462670 6.081614 4.721254 6.844384 0.000000 5.865050 2.727612 4.146574 6.141909 2.798877 4.118858 2.198465 4.780212 5.147543 3.458893 1.096401 6.436236 3.903017 2.162126 3.436327 6.806941 2.184646 5.179696 4.353547 0.000000 10.776720 4.717153 5.237033 3.432577 5.611906 3.393288 7.057110 3.844564 2.181696 7.994250 7.735435 1.094267 9.351627 9.143952 9.889096 2.179898 5.166886 2.541215 7.757008 7.328647 0.000000 5.091179 5.093521 5.919662 8.224130 4.708447 6.482671 3.446578 6.885023 7.602907 3.924460 2.175602 8.847113 3.420571 1.094887 2.170309 9.069890 4.665971 7.663563 5.017726 2.484437 9.777984 0.000000 3.024337 6.329762 6.242304 8.710010 5.408237 7.587002 3.940142 7.513954 8.904438 3.450949 3.447813 9.943166 2.184340 2.185803 1.093537 9.812190 6.269934 9.231314 4.366901 4.338822 10.979515 2.508720 0.000000 9.880006 5.180394 4.537491 2.084118 5.468031 3.835537 6.900310 3.280102 3.452631 7.427831 7.956032 2.188045 8.830227 9.283649 9.689146 1.095728 5.992053 4.369925 6.866377 7.891603 2.502324 10.126429 10.767505 0.000000 C12H8BrN3 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 0 266.05249999999984 AuxInfo=1/0/N:14,12,11,15,9,16,10,7,13,6,5,8,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2/rA:24BrNN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3;s2;s5;s3s4s6;s6;s7;s7;s9;s1s10;s11;s13s14;s4s12;s2;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0899790 0.1584747 0.1383585 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= 6216 NPrTT= 31971 LenC2= 5645 LenP2D= 19208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 7.68D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -638.697322419683 -638.708316124757 -0.010993705074 -638.835608547906 -0.127292423149 -638.836280757399 -0.000672209493 -638.882637712509 -0.046356955110 -638.884975658318 -0.002337945810 -638.885307188654 -0.000331530336 -638.885333639938 -0.000026451283 -638.885338706237 -0.000005066299 -638.885338969516 -0.000000263279 -638.885339016501 -0.000000046985 -638.885339018792 -0.000000002292 -638.885339019200 -0.000000000408 -638.885339019212 -0.000000000012 -638.885339019234 -0.000000000022 -638.885339019 15 6.269614632363e+02 -3.315092227512e+03 1.131515735474e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=127022227. IVT= 116059 IEndB= 116059 NGot= 2818572288 MDV= 2694369849 LenX= 2694369849 LenY= 2694338079 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571867 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=126913594. 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 74 vectors produced by pass 0 Test12= 8.86D-15 1.33D-09 XBig12= 8.40D+02 2.34D+01. AX will form 74 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.86D-15 1.33D-09 XBig12= 1.59D+02 2.39D+00. 72 vectors produced by pass 2 Test12= 8.86D-15 1.33D-09 XBig12= 1.67D+00 1.90D-01. 72 vectors produced by pass 3 Test12= 8.86D-15 1.33D-09 XBig12= 1.13D-03 4.59D-03. 67 vectors produced by pass 4 Test12= 8.86D-15 1.33D-09 XBig12= 3.68D-07 4.72D-05. 16 vectors produced by pass 5 Test12= 8.86D-15 1.33D-09 XBig12= 2.36D-11 4.53D-07. 2 vectors produced by pass 6 Test12= 8.86D-15 1.33D-09 XBig12= 2.55D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 375 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.101 -15.538 173.992 0.031 0.017 59.863 561.634 -33.246 397.294 0.069 0.046 88.698 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1012.700S Fri Sep 1 09:29:50 2017 -14.07516 -14.00415 -14.00272 -9.99325 -9.97444 -9.96861 -9.96536 -9.95078 -9.94064 -9.94057 -9.93705 -9.93518 -9.93479 -9.92925 -9.92611 -0.95936 -0.86972 -0.82566 -0.81393 -0.76255 -0.74283 -0.72390 -0.68866 -0.67944 -0.61439 -0.59717 -0.58053 -0.55917 -0.55155 -0.51075 -0.48624 -0.47705 -0.45321 -0.43017 -0.42663 -0.42221 -0.41334 -0.39600 -0.39270 -0.38004 -0.36482 -0.35377 -0.34059 -0.33819 -0.32854 -0.30347 -0.28801 -0.26315 -0.25805 -0.24100 -0.23626 -0.23060 -0.21559 -0.20623 -0.09960 -0.06219 -0.05574 -0.05095 -0.03540 0.00676 0.02130 0.04709 0.05325 0.05821 0.08667 0.08962 0.09464 0.09478 0.10815 0.12251 0.12814 0.14055 0.15147 0.15582 0.16696 0.18027 0.18809 0.19551 0.20227 0.20923 0.22752 0.23835 0.24451 0.24535 0.26022 0.26479 0.27354 0.29218 0.29252 0.30536 0.30722 0.31805 0.33118 0.33191 0.33412 0.34489 0.34630 0.35551 0.35850 0.36455 0.37060 0.37795 0.37981 0.38510 0.39610 0.40135 0.40182 0.40772 0.41639 0.42179 0.43460 0.44723 0.45500 0.47041 0.47709 0.48788 0.50048 0.52370 0.53158 0.53943 0.56141 0.56584 0.57968 0.59446 0.61167 0.62674 0.63385 0.64109 0.64846 0.66942 0.67824 0.68540 0.70472 0.74880 0.78876 0.79982 0.80932 0.85007 0.87871 0.90740 0.91031 0.93153 0.94653 0.96475 0.98320 1.01075 1.01390 1.02559 1.06876 1.11448 1.12802 1.15855 1.16077 1.21275 1.25250 1.32411 1.36054 1.41036 1.43346 1.48053 1.54429 7.61004 22.26196 22.40405 22.47122 22.49830 22.52100 22.57171 22.59728 22.60491 22.66969 22.67488 22.70365 22.75835 31.46855 31.52524 31.57852 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br N N N C C C C C C C C C C C C H H H H H H H H 0.016370 -0.454119 -0.023772 0.045291 0.083572 0.289873 0.364615 -0.207979 -0.331945 -0.289883 -0.361897 -0.145438 -0.210093 -0.226838 -0.203721 -0.373476 0.313990 0.242482 0.304700 0.201050 0.229989 0.236380 0.256801 0.244049 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 Br N N N C C C C C C C C C C C C 0.016370 -0.140128 -0.023772 0.045291 0.083572 0.289873 0.364615 -0.207979 -0.089464 0.014817 -0.160847 0.084551 -0.210093 0.009542 0.053080 -0.129427 0.00000 8.48576426e-01 2.79560004e+00 1.08856666e-03 3.16101233e+02 -1.55384567e+01 1.73991671e+02 3.11731619e-02 1.65381362e-02 5.98625307e+01 -3.1640 -0.0007 -0.0006 -0.0004 6.1421 10.1940 26.2332 65.0102 68.0036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0494 64.9964 67.9891 154.6585 182.2251 184.7645 243.1052 273.2551 311.7714 322.6537 371.2697 429.2732 442.1791 537.9317 538.8126 567.7118 582.9426 597.6593 624.1591 644.9105 683.5524 704.3597 711.4167 784.3265 791.0546 800.9890 802.6770 887.3167 893.6509 915.7714 926.1302 940.5157 964.4707 976.4289 981.0239 1025.4699 1060.9008 1083.1636 1095.7017 1112.3032 1184.8253 1192.4048 1239.6277 1276.2402 1294.2946 1298.1609 1324.4059 1364.9731 1378.4264 1391.8579 1422.5887 1437.6197 1456.2547 1528.4599 1546.6833 1569.1426 1607.2943 1616.6468 3124.3844 3135.5897 3145.2602 3153.2489 3172.0602 3174.3042 3177.2549 3591.9308 6.0253 5.2156 9.8346 5.2822 8.0754 4.5027 4.4335 8.4888 7.1768 5.3787 5.4402 3.6271 3.5709 5.6220 5.5082 7.7958 1.9791 1.6511 7.7386 7.0018 2.4969 8.2637 3.2138 1.5985 1.7728 3.4035 6.4282 7.1321 1.4066 1.3706 8.2563 1.4451 1.3653 1.3525 6.0322 2.4192 3.4937 1.9849 1.6320 1.5679 1.0914 2.4156 1.5182 3.0261 1.7560 2.7405 2.5888 6.8468 9.3383 2.0692 3.1782 2.3822 2.3993 4.9713 7.0296 6.5620 6.4341 7.3461 1.0881 1.0882 1.0922 1.0921 1.0992 1.0933 1.0975 1.0810 0.0024 0.0130 0.0268 0.0744 0.1580 0.0906 0.1544 0.3735 0.4110 0.3299 0.4418 0.3938 0.4114 0.9585 0.9422 1.4803 0.3963 0.3475 1.7762 1.7158 0.6874 2.4155 0.9583 0.5794 0.6536 1.2866 2.4402 3.3085 0.6619 0.6772 4.1724 0.7531 0.7483 0.7597 3.4204 1.4989 2.3168 1.3720 1.1544 1.1429 0.9027 2.0236 1.3746 2.9040 1.7332 2.7210 2.6754 7.5159 10.4541 2.3618 3.7896 2.9008 2.9978 6.8427 9.9079 9.5194 9.7933 11.3120 6.2580 6.3036 6.3662 6.3975 6.5162 6.4908 6.5276 8.2174 8.0892 0.4685 1.0906 0.0704 2.3964 0.5433 3.6969 1.4161 0.9118 1.6295 4.8371 1.2833 8.2370 4.0178 9.6952 0.5385 16.9047 48.5485 1.7766 6.5160 39.0067 41.4571 22.7976 90.7072 29.6839 12.4011 19.0751 3.4362 0.0206 0.1403 16.2305 14.9851 1.5282 0.0025 6.1261 3.3655 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