Gaussian 09 GINC-KIMIK2024 CBGUSER 000035004 EM64L-G09RevD.01 8-May-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 323.93109999999984 0 1 AuxInfo=1/0/N:13,11,12,8,9,7,14,15,10,1,2,3,6,5,4/E:(2,3)(4,5)(7,8)(10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:21BrBrNN2N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3;s7;s7;s3s4s5;s8;s9;s11s12;s1s5s6;s2s4s6;s3;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26438.inp" -scrdir="/scratch/" chk=000035004.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 79 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 14 15 7 10 16 10 15 10 14 14 15 8 9 11 17 12 18 13 19 13 20 21 1.9045 1.9044 1.4104 1.4084 1.0157 1.3443 1.3428 1.3445 1.3428 1.3428 1.3427 1.395 1.3949 1.3949 1.087 1.3949 1.0849 1.3949 1.086 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 10 10 14 3 3 8 7 7 11 7 7 12 3 3 4 8 8 13 9 9 13 11 11 12 1 1 5 2 2 4 3 3 3 4 5 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 10 16 16 15 14 15 8 9 9 11 17 17 12 18 18 4 5 5 13 19 19 13 20 20 12 21 21 5 6 6 4 6 6 132.6298 114.3253 112.5872 113.5115 113.5045 113.37 120.0126 119.9922 119.9952 120.0091 120.71 119.2809 119.9943 122.4775 117.4748 116.8152 116.832 126.3528 119.9912 120.0154 119.9934 120.0045 120.0332 119.9596 120.0057 119.9949 119.9993 116.6941 116.6744 126.6313 116.7023 116.6677 126.6299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 16 16 7 7 16 16 15 15 10 10 14 14 10 10 15 15 14 14 3 3 9 9 3 3 8 8 7 7 17 17 7 7 18 18 8 8 19 19 9 9 20 20 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 7 7 7 7 10 10 10 10 10 10 15 15 10 10 14 14 14 14 15 15 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 8 9 8 9 4 5 4 5 3 5 2 6 3 4 1 6 1 5 2 4 11 17 11 17 12 18 12 18 13 19 13 19 13 20 13 20 12 21 12 21 11 21 11 21 149.9444 -30.0324 -21.5557 158.4675 -0.0295 -179.948 171.5826 -8.336 -179.9185 -0.0087 179.8841 0.0125 179.9178 0.0081 -179.8757 -0.011 179.8788 0.014 -179.8864 -0.0148 -179.9682 -0.0305 0.0086 179.9463 179.9795 -2.7456 0.0027 177.2776 -0.0138 -179.9809 -179.9524 0.0804 -0.0087 179.3925 -177.4177 1.9836 0.0077 -179.8557 179.9749 0.1115 0.0035 179.8669 -179.3982 0.4652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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 21 21 21 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= 5050 NPrTT= 25503 LenC2= 4714 LenP2D= 16219. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 164 RedAO= T EigKep= 8.60D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00462 0.01529 0.01725 0.01986 0.02122 0.02155 0.02156 0.02157 0.02157 0.02162 0.02178 0.02274 0.02337 0.02430 0.02448 0.02451 0.03949 0.06134 0.14485 0.15805 0.15999 0.16001 0.16003 0.16023 0.17308 0.18039 0.21812 0.21887 0.22283 0.23113 0.23970 0.24981 0.24988 0.25003 0.25224 0.25973 0.33729 0.35145 0.35238 0.35263 0.35289 0.36290 0.40372 0.42260 0.42445 0.44061 0.45070 0.46389 0.46450 0.46794 0.48388 0.51061 0.52399 0.52980 0.56405 0.56826 0.59525 RFO step: Lambda=-5.58455280D-07. 1 2 3 0.00148477 0.00000307 0.00000000 0.00000231 0.00000204 0.00000204 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.67628 3.67984 2.69540 2.58117 1.93755 2.60445 2.54433 2.63074 2.52945 2.58283 2.56447 2.68635 2.68198 2.66149 2.07422 2.66736 2.06110 2.67333 2.06950 2.67092 2.07001 2.06897 2.29636 2.02901 1.95781 1.99783 2.00227 1.96910 2.02780 2.16128 2.09410 2.09698 2.09472 2.09148 2.07855 2.08966 2.11497 2.12910 1.99867 2.15541 2.09825 2.08607 2.09886 2.11576 2.07459 2.09284 2.08272 2.09888 2.10158 2.04146 2.02505 2.21668 2.02957 2.02854 2.22507 -3.13968 0.00221 0.00168 -3.13962 -0.00135 -3.13941 3.14047 0.00241 -3.13907 -0.00134 3.14051 0.00036 3.13973 0.00173 3.14037 -0.00122 -3.14125 0.00034 -3.14003 0.00013 -3.14159 0.00021 -0.00028 3.14151 3.14148 -0.00042 0.00020 3.14148 0.00026 -3.14148 -3.14154 -0.00010 -0.00010 -3.14155 -3.14137 0.00035 -0.00016 3.14122 3.14159 -0.00022 0.00007 -3.14130 3.14153 0.00016 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00023 -0.00002 -0.00010 0.00010 -0.00019 0.00002 0.00004 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00006 0.00001 0.00005 -0.00003 0.00005 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00006 -0.00010 0.00007 -0.00009 -0.00010 0.00007 0.00002 -0.00005 0.00010 -0.00006 0.00001 0.00003 0.00001 -0.00001 -0.00005 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00006 0.00001 -0.00009 0.00007 -0.00015 0.00012 -0.00002 0.00008 -0.00007 0.00000 0.00007 0.00000 0.00001 0.00002 0.00002 0.00001 0.00007 0.00000 0.00002 -0.00039 0.00028 0.00012 0.00001 0.00002 0.00015 0.00024 -0.00026 0.00001 -0.00003 0.00000 0.00003 0.00009 0.00016 -0.00026 -0.00022 0.00011 0.00011 0.00001 0.00001 -0.00002 -0.00011 0.00008 0.00003 0.00003 -0.00003 0.00000 0.00005 0.00009 -0.00014 0.00011 0.00007 -0.00015 -0.00258 -0.00293 -0.00255 -0.00290 0.00127 -0.00122 0.00124 -0.00125 -0.00156 0.00115 0.00028 -0.00084 0.00147 -0.00106 0.00003 0.00062 0.00027 -0.00031 -0.00069 0.00043 -0.00010 -0.00005 0.00024 0.00029 0.00017 0.00050 -0.00020 0.00013 -0.00014 0.00008 -0.00019 0.00003 0.00007 0.00029 -0.00027 -0.00005 0.00001 -0.00006 -0.00022 -0.00028 0.00003 0.00009 -0.00020 -0.00013 -0.00018 -0.00020 -0.00007 -0.00004 0.00002 0.00055 -0.00002 -0.00024 0.00020 -0.00047 -0.00005 0.00020 0.00014 0.00001 0.00006 0.00001 -0.00002 0.00001 0.00005 0.00005 0.00005 0.00002 0.00048 -0.00008 -0.00041 -0.00017 0.00014 0.00007 -0.00043 0.00060 -0.00017 0.00014 -0.00004 -0.00009 -0.00005 -0.00021 0.00026 0.00029 -0.00014 -0.00014 0.00003 -0.00013 0.00011 0.00022 -0.00019 -0.00003 -0.00016 0.00008 0.00008 -0.00022 0.00025 -0.00003 -0.00012 -0.00001 0.00013 0.00184 0.00198 0.00123 0.00136 -0.00010 -0.00147 0.00049 -0.00087 -0.00099 0.00050 0.00058 -0.00021 0.00081 -0.00058 0.00047 0.00039 -0.00021 -0.00013 -0.00076 0.00003 0.00004 -0.00014 -0.00009 -0.00027 -0.00012 -0.00023 0.00002 -0.00009 0.00011 -0.00015 0.00029 0.00003 0.00003 -0.00030 0.00014 -0.00019 -0.00006 -0.00004 0.00020 0.00023 -0.00001 -0.00003 0.00033 0.00030 -0.00020 -0.00022 -0.00003 0.00002 0.00003 0.00046 0.00006 -0.00039 0.00032 -0.00049 0.00003 0.00013 0.00014 0.00008 0.00006 0.00002 0.00000 0.00002 0.00006 0.00012 0.00005 0.00004 0.00009 0.00020 -0.00029 -0.00016 0.00016 0.00022 -0.00019 0.00035 -0.00016 0.00010 -0.00004 -0.00007 0.00003 -0.00004 0.00001 0.00007 -0.00004 -0.00002 0.00004 -0.00013 0.00009 0.00011 -0.00011 0.00000 -0.00013 0.00005 0.00007 -0.00017 0.00034 -0.00017 -0.00002 0.00005 -0.00002 -0.00073 -0.00095 -0.00132 -0.00154 0.00117 -0.00268 0.00173 -0.00212 -0.00255 0.00165 0.00085 -0.00105 0.00228 -0.00164 0.00051 0.00101 0.00006 -0.00044 -0.00144 0.00045 -0.00006 -0.00019 0.00015 0.00002 0.00005 0.00027 -0.00018 0.00004 -0.00004 -0.00007 0.00010 0.00006 0.00010 -0.00001 -0.00013 -0.00024 -0.00005 -0.00009 -0.00002 -0.00006 0.00002 0.00006 0.00013 0.00017 3.67608 3.67962 2.69537 2.58119 1.93758 2.60491 2.54438 2.63034 2.52977 2.58235 2.56450 2.68648 2.68212 2.66157 2.07427 2.66738 2.06110 2.67335 2.06957 2.67104 2.07006 2.06901 2.29645 2.02921 1.95752 1.99767 2.00243 1.96932 2.02761 2.16163 2.09394 2.09709 2.09468 2.09142 2.07859 2.08961 2.11498 2.12917 1.99863 2.15539 2.09829 2.08595 2.09894 2.11587 2.07448 2.09284 2.08259 2.09894 2.10166 2.04128 2.02539 2.21651 2.02955 2.02859 2.22505 -3.14041 0.00126 0.00036 -3.14115 -0.00018 3.14110 -3.14098 0.00029 3.14156 0.00031 3.14137 -0.00069 -3.14118 0.00009 3.14088 -0.00021 -3.14119 -0.00009 -3.14147 0.00059 3.14153 0.00002 -0.00013 3.14154 3.14153 -0.00015 0.00002 3.14152 0.00023 -3.14155 -3.14144 -0.00004 0.00000 -3.14156 -3.14150 0.00012 -0.00021 3.14113 3.14158 -0.00028 0.00009 -3.14124 -3.14153 0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000045 0.007693 0.001484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.077095e-06 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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 14 15 7 10 16 10 15 10 14 14 15 8 9 11 17 12 18 13 19 13 20 21 1.9454 1.9473 1.4263 1.3659 1.0253 1.3782 1.3464 1.3921 1.3385 1.3668 1.3571 1.4216 1.4192 1.4084 1.0976 1.4115 1.0907 1.4147 1.0951 1.4134 1.0954 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 10 10 10 14 3 3 8 7 7 11 7 7 12 3 3 4 8 8 13 9 9 13 11 11 12 1 1 5 2 2 4 3 3 3 4 5 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 10 16 16 15 14 15 8 9 9 11 17 17 12 18 18 4 5 5 13 19 19 13 20 20 12 21 21 5 6 6 4 6 6 131.5719 116.2539 112.1741 114.4673 114.7216 112.8212 116.1845 123.8323 119.9832 120.1484 120.0186 119.833 119.0924 119.7285 121.1791 121.9887 114.5151 123.4959 120.2211 119.5233 120.2556 121.224 118.8651 119.9109 119.3309 120.2572 120.4119 116.9668 116.0267 127.0066 116.2857 116.2269 127.4874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 10 10 16 16 7 7 16 16 15 15 10 10 14 14 10 10 15 15 14 14 3 3 9 9 3 3 8 8 7 7 17 17 7 7 18 18 8 8 19 19 9 9 20 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 7 7 7 7 10 10 10 10 10 10 15 15 10 10 14 14 14 14 15 15 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 8 9 8 9 4 5 4 5 3 5 2 6 3 4 1 6 1 5 2 4 11 17 11 17 12 18 12 18 13 19 13 19 13 20 13 20 12 21 12 21 11 21 11 -179.8904 0.1266 0.0962 -179.8868 -0.0774 180.1253 -180.0644 0.1383 180.1443 -0.0768 179.9382 0.0204 -180.1068 0.0993 179.9302 -0.0698 -179.9803 0.0198 -179.9103 0.0076 180.0 0.0118 -0.0163 179.9955 179.9938 -0.024 0.0115 179.9937 0.0151 -179.9938 -179.9967 -0.0056 -0.0055 -179.9978 -179.9875 0.0203 -0.009 179.9785 180.0 -0.0126 0.0042 -179.9832 -180.0036 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 323.93109999999984 AuxInfo=1/0/N:13,11,12,8,9,7,14,15,10,1,2,3,6,5,4/E:(2,3)(4,5)(7,8)(10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:21BrBrNN2N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3;s7;s7;s3s4s5;s8;s9;s11s12;s1s5s6;s2s4s6;s3;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.542224 0.000000 5.122600 5.122248 0.000000 4.585456 2.779865 2.344976 0.000000 2.779895 4.585413 2.345282 2.399483 0.000000 2.779556 2.779345 4.093041 2.399461 2.399542 0.000000 6.497050 5.541127 1.410390 2.974424 3.718767 5.153692 0.000000 7.465801 6.810894 2.429716 4.269903 4.720178 6.374660 1.395012 0.000000 7.095127 5.029260 2.429405 2.938012 4.413140 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-0.00175 -0.01427 0.00134 0.00621 -0.00006 -0.01205 0.00099 -0.00163 0.00014 0.00063 0.00091 0.00008 -0.00009 -0.00005 0.00015 -0.00003 0.00029 -0.00132 -0.00042 0.00198 0.00211 0.00185 -0.00055 -0.00103 -0.00519 -0.00263 -0.00485 -0.00280 -0.00286 -0.00188 0.00443 0.00028 0.01053 -0.00475 0.00699 0.00200 0.00655 -0.01510 -0.02695 0.00060 -0.07869 -0.04859 -0.00068 0.05275 -0.04332 0.00286 0.00683 0.00912 -0.04541 -0.06016 -0.17715 -0.03284 0.00597 -0.01315 -0.00503 -0.00152 -0.00801 -0.00836 -0.01207 -0.01114 0.00543 0.01257 -0.00757 -0.00428 0.00244 -0.00246 0.00052 -0.02808 -0.02710 -0.04064 -0.12554 -0.03584 -0.05050 0.00007 0.18266 -0.53138 -0.27774 -0.55024 0.20963 -0.50635 -0.33812 0.39633 0.10157 0.51174 -0.08100 0.46666 0.06644 0.15876 0.80406 -0.05754 -0.17953 0.03968 -0.11147 -1.20438 0.27797 -0.15636 -0.39958 -0.79777 -0.45210 -1.15110 -0.32825 -0.49070 0.10755 1.00054 -0.69154 2.15545 0.08895 0.04976 0.17068 -0.45072 0.00128 0.81818 0.45712 0.00982 0.13305 -0.13387 -0.26582 -0.03794 -0.22634 -0.35699 0.23652 -0.03071 -0.67456 -0.70983 0.24505 -0.12981 2.08213 0.99519 -2.03870 -1.71513 -0.69744 1.25779 0.04222 0.08768 0.21386 -0.11063 -0.44151 -0.13948 -0.33265 -0.14230 0.58589 -0.07662 -0.35602 0.11952 0.74239 1.13203 -0.70795 -0.35235 0.06525 1.23989 -2.27090 1.33233 3.15476 -0.05246 -0.89100 -0.11249 -0.45429 -0.16150 -2.34811 0.12915 -0.05964 -0.06044 -0.00914 0.00157 0.00963 0.16335 -0.01209 0.00004 -0.00882 0.03454 -0.02472 0.03917 0.02601 0.01901 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 N 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 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 N 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 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21770 0.78926 1.08237 1.24676 1.33707 0.26664 0.39671 0.52517 0.01801 0.01922 0.01132 1.21761 0.78934 1.40355 0.93135 1.33257 0.51935 0.14936 0.52198 0.02098 0.01415 0.01158 1.15910 0.83117 0.82137 0.74635 0.95820 0.99959 1.17024 0.08830 0.18976 0.46830 1.15967 0.83031 0.88893 0.70763 1.08166 0.98749 0.89784 0.11714 0.00616 0.28717 1.15966 0.83036 0.88517 0.71525 0.91865 1.14432 0.90502 -0.15064 0.27265 0.28419 1.15970 0.83032 0.88971 0.70951 1.11171 0.95001 0.89680 0.16040 -0.11838 0.27428 1.17433 0.81410 0.76763 0.27199 0.82542 0.93113 0.84657 -0.09260 -0.12764 0.11008 1.17431 0.81409 0.74961 0.52945 0.91983 0.91985 0.81034 0.08611 0.20963 0.22726 1.17432 0.81404 0.75600 0.51455 0.94724 0.89931 0.79772 0.08813 0.09503 0.22665 1.17434 0.81431 0.78546 0.21686 0.87529 0.88702 0.80436 0.05006 0.17228 0.18178 1.17438 0.81414 0.75755 0.50088 0.92516 0.90825 0.79087 0.06746 0.04901 0.21481 1.17438 0.81409 0.75695 0.51876 0.91632 0.92154 0.78595 -0.02410 0.16626 0.20859 1.17437 0.81415 0.75591 0.51445 0.93936 0.89826 0.78992 0.13955 0.02596 0.19539 1.17440 0.81424 0.76971 0.55277 0.87261 0.88084 0.78892 0.06979 0.15380 0.22808 1.17440 0.81423 0.77178 0.54794 0.89439 0.86263 0.78553 0.24251 -0.03718 0.22492 0.49513 0.17580 0.51884 0.24073 0.51423 0.21004 0.51946 0.24323 0.51957 0.24220 0.51971 0.24279 -3.5905 1.3598 -0.0834 3.8403 -105.2010 -99.6876 -105.6228 0.2893 -1.4128 3.8787 -1.6972 3.8162 -2.1190 0.2893 -1.4128 3.8787 -264.0380 28.6471 -5.5284 -76.2499 25.7263 5.6365 -50.9890 11.3244 -0.2988 -9.9494 -5458.5394 -1641.1212 -186.9552 113.5376 -65.6727 -73.8908 33.9425 1.0353 27.5877 -1172.9614 -1006.4369 -325.0070 45.7241 3.1370 -13.3151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.93109999999984 AuxInfo=1/0/N:13,11,12,8,9,7,14,15,10,1,2,3,6,5,4/E:(2,3)(4,5)(7,8)(10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:21BrBrNN2N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3;s7;s7;s3s4s5;s8;s9;s11s12;s1s5s6;s2s4s6;s3;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.630502 0.000000 5.132246 5.214854 0.000000 4.658617 2.815469 2.399928 0.000000 2.817433 4.652165 2.319844 2.440331 0.000000 2.825969 2.822976 4.112721 2.424530 2.421170 0.000000 6.531905 5.674739 1.426343 3.044175 3.714604 5.207375 0.000000 7.456828 7.096265 2.417581 4.438991 4.688346 6.484718 1.421553 0.000000 7.226613 5.105945 2.510546 2.970727 4.489514 5.380410 1.419241 2.459991 0.000000 4.104494 4.090025 1.365894 1.378215 1.392127 2.748853 2.546696 3.747009 3.126826 0.000000 8.826205 7.892007 3.721221 5.441937 6.032382 7.659963 2.452650 1.408400 2.838192 4.978830 0.000000 8.633162 6.176436 3.775721 4.333331 5.877606 6.756181 2.440216 2.815959 1.411507 4.529739 2.440867 0.000000 9.356480 7.501179 4.258336 5.407025 6.541878 7.784766 2.834425 2.447566 2.461378 5.303194 1.414664 1.413388 0.000000 1.945405 4.073041 3.519724 2.713334 1.338527 1.366776 4.832087 5.932694 5.363052 2.299621 7.232307 6.774557 7.602253 0.000000 4.066729 1.947288 3.571551 1.346400 2.704913 1.357057 4.377916 5.755851 4.272434 2.291151 6.787562 5.592381 6.726541 2.269024 0.000000 4.989618 6.057840 1.025307 3.263873 2.351991 4.560503 2.092733 2.532334 3.395999 1.993503 3.938394 4.532937 4.761309 3.683128 4.283409 0.000000 7.248723 7.709075 2.620872 4.937010 4.625168 6.705635 2.187878 1.097628 3.454439 3.977656 2.174044 3.913586 3.440775 5.944783 6.177789 2.281591 0.000000 6.820631 4.051859 2.764476 2.255086 4.257223 4.662699 2.176940 3.446345 1.090688 2.870597 3.928851 2.185409 3.453284 4.890268 3.435620 3.771982 4.352873 0.000000 9.592639 8.974726 4.585649 6.474127 6.848121 8.625259 3.442138 2.168644 3.933307 5.902969 1.095135 3.437099 2.182155 8.101139 7.815007 4.615549 2.494099 5.023949 0.000000 9.279231 6.133547 4.667712 4.760123 6.608402 7.159755 3.428795 3.911352 2.164505 5.223452 3.435241 1.095401 2.177527 7.367451 5.897529 5.505158 5.008979 2.505114 4.345858 0.000000 10.448742 8.356574 5.352996 6.421568 7.635230 8.821644 3.929272 3.440077 3.451699 6.385786 2.181936 2.182439 1.094851 8.682897 7.720244 5.834730 4.345050 4.357566 2.518133 2.513845 0.000000 0.3944434 0.1838610 0.1254059 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= 162 162 162 162 162 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5050 NPrTT= 25503 LenC2= 4703 LenP2D= 16126. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 164 RedAO= T EigKep= 8.55D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -591.333185739439 -591.327406843088 0.005778896350 -591.540935359039 -0.213528515950 -591.535952664907 0.004982694132 -591.553826097518 -0.017873432611 -591.557264820975 -0.003438723458 -591.557481699070 -0.000216878095 -591.557505598170 -0.000023899100 -591.557506584662 -0.000000986493 -591.557506845468 -0.000000260806 -591.557506870460 -0.000000024992 -591.557506877176 -0.000000006715 -591.557506877356 -0.000000000180 -591.557506877383 -0.000000000027 -591.557506877388 -0.000000000005 -591.557506877 15 5.718691898502e+02 -3.030057355693e+03 1.034689414257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884443. IVT= 101248 IEndB= 101248 NGot= 939524096 MDV= 847885634 LenX= 847885634 LenY= 847858297 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.41261896e+00 5.35004745e-01 -3.28300820e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.011724931 0.008080260 -0.000718643 0.001486668 -0.014553323 0.001493961 0.029966299 0.012403528 0.003566204 0.008543905 -0.027725482 0.001662238 0.018306071 0.016857556 -0.000715376 0.013984697 -0.006760343 0.000360875 0.017997172 -0.013063504 -0.001140438 -0.002500035 0.014670722 0.005499199 -0.000997260 -0.018468488 -0.012089552 -0.069222946 0.014992654 -0.003533928 -0.005821879 0.005720581 0.002021851 -0.001016958 -0.004866534 -0.001901801 -0.014648799 -0.006276846 0.001505196 -0.001985497 0.012081667 -0.000612169 -0.009394504 -0.004846205 0.000637079 0.004461482 0.008573526 -0.001004503 0.002578075 0.006119934 0.002709465 0.006858204 0.000845897 0.001855783 -0.004051363 0.003965588 0.002348412 -0.000223778 -0.005499689 -0.002421087 -0.006044485 -0.002251499 0.000477234 0.069222946 0.012839088 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -591.570464742943 -591.570494742642 -0.000029999699 -591.570493834292 0.000000908350 -591.570495089418 -0.000001255126 -591.570495169395 -0.000000079977 -591.570495182206 -0.000000012811 -591.570495182966 -0.000000000760 -591.570495183137 -0.000000000172 -591.570495183152 -0.000000000014 -591.570495183160 -0.000000000009 -591.570495183 10 5.712016019225e+02 -3.008568855167e+03 1.024287799885e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884443. IVT= 101248 IEndB= 101248 NGot= 939524096 MDV= 847885634 LenX= 847885634 LenY= 847858297 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= 13530 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.080831 -14.049070 -14.047781 -14.046008 -10.056966 -10.050376 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5.712016019225D+02 PT1331.800S Mon May 8 13:54:01 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 Br Br N N N N C C C C C C C C C H H H H H H 0.089764 0.088165 -0.432377 0.035996 0.035374 0.135947 0.478987 -0.440474 -0.312989 0.038244 -0.202503 -0.238760 -0.247326 -0.305167 -0.281146 0.329066 0.240429 0.275721 0.237316 0.238230 0.237505 0.00000 -10.05038 -10.04938 -9.97896 -9.93067 -9.92682 -9.92310 -9.92121 -9.91887 -0.99724 -0.92611 -0.88051 -0.85555 -0.79132 -0.76865 -0.76408 -0.70865 -0.69603 -0.64283 -0.62906 -0.58208 -0.57109 -0.54657 -0.51744 -0.49344 -0.45897 -0.45598 -0.43582 -0.41258 -0.40806 -0.39574 -0.39191 -0.39119 -0.35342 -0.34815 -0.34252 -0.33320 -0.32030 -0.28955 -0.27585 -0.26871 -0.26735 -0.26573 -0.25088 -0.24661 -0.24518 -0.21850 -0.11005 -0.10014 -0.07650 -0.05603 -0.04953 -0.03799 0.02835 0.03240 0.04389 0.04801 0.05072 0.05905 0.06207 0.06609 0.08532 0.08660 0.11754 0.11878 0.13130 0.14346 0.15048 0.16808 0.17488 0.19439 0.20715 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-0.00022 0.00004 0.00180 0.00012 -0.00033 0.03124 0.00091 -0.11851 0.08373 0.00783 -0.00004 0.24631 -0.54431 -0.00849 -0.48217 0.27433 -0.38785 -0.58387 -0.49896 -0.05002 0.51953 -0.26520 -0.12811 0.18559 -0.00252 0.64797 -0.09331 -0.42677 0.00304 -0.73834 -0.79803 -0.70651 -0.35825 0.00974 -0.00505 -0.17587 -1.18981 1.16458 -0.05392 0.38754 0.00407 1.86882 -0.41761 0.43004 0.00428 -1.04924 0.08100 0.00164 0.48863 0.70635 -0.01118 -0.07750 -0.00097 0.11733 -0.00411 0.00195 0.05508 0.04163 0.20369 -0.32172 -0.00688 -0.01262 -0.23899 1.82201 -0.01947 2.33572 -1.98166 1.23120 0.19953 -1.03035 0.00616 0.09147 -0.26963 -0.12778 0.15532 -0.29265 0.36231 -0.33921 0.18845 0.41004 0.89188 1.00183 -0.23410 -0.82528 -0.30267 0.34575 -2.79246 -0.24068 -2.07750 1.66488 -0.34734 -1.69609 -0.48635 1.52331 -0.47936 -1.80691 0.11419 0.00768 -0.05741 -0.00276 0.01016 0.01006 0.14851 -0.04747 0.01140 -0.01646 0.05309 -0.02535 0.02892 0.01656 0.00403 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 N 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 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 N 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 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21859 0.78468 1.09643 1.22043 1.33819 0.29251 0.38975 0.53227 0.01818 0.01940 0.01276 1.21859 0.78512 1.39209 0.93446 1.32926 0.52243 0.16997 0.52564 0.02146 0.01357 0.01247 1.15910 0.83115 0.82491 0.73929 0.97085 1.00816 1.15299 0.07945 0.19665 0.43884 1.15969 0.83033 0.88531 0.72308 1.06191 0.98352 0.90721 0.10039 0.05597 0.29462 1.15972 0.83033 0.88551 0.73440 0.91409 1.12302 0.90551 -0.12914 0.28261 0.29598 1.15978 0.83026 0.89230 0.73538 1.10783 0.92483 0.89620 0.18193 -0.11575 0.27488 1.17439 0.81411 0.76546 0.31340 0.80999 0.93984 0.82134 -0.09465 -0.19444 0.19413 1.17435 0.81411 0.74876 0.55286 0.91468 0.91884 0.79203 0.09261 0.17375 0.25819 1.17435 0.81406 0.75373 0.55129 0.95545 0.90518 0.76586 0.06869 0.10045 0.22999 1.17439 0.81431 0.78471 0.23618 0.87305 0.86915 0.80222 0.04958 0.14560 0.18072 1.17442 0.81416 0.75744 0.51682 0.92424 0.92329 0.75574 0.05837 0.03894 0.23337 1.17442 0.81411 0.75625 0.53817 0.91293 0.93944 0.74957 -0.04039 0.13488 0.23992 1.17441 0.81418 0.75551 0.53133 0.93894 0.90519 0.76078 0.13340 -0.00411 0.23736 1.17446 0.81426 0.76900 0.56048 0.86435 0.86469 0.78361 0.09125 0.14510 0.22450 1.17446 0.81424 0.77113 0.55182 0.88662 0.84660 0.77959 0.23017 -0.01358 0.21916 0.48689 0.16728 0.51496 0.25694 0.50661 0.17941 0.51526 0.25166 0.51499 0.25176 0.51499 0.25020 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Br N N N N C C C C C C C C C H H H H H H 0.076807 0.074933 -0.401386 -0.002034 -0.002033 0.112367 0.456429 -0.440178 -0.319043 0.070091 -0.196787 -0.219301 -0.246999 -0.291684 -0.260220 0.345829 0.228094 0.313981 0.233084 0.233250 0.234801 0.00000 -1.75600508e+00 5.96697534e-01 1.20939451e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4633 1.5167 0.3074 4.7240 -106.2042 -99.1910 -107.8478 -0.2793 0.0648 1.3826 -1.7899 5.2233 -3.4334 -0.2793 0.0648 1.3826 -295.5661 26.2794 17.8246 -83.4379 26.0972 10.3759 -50.1709 10.7969 5.1037 -5.7493 -5666.6083 -1725.2290 -176.9609 94.4593 58.2540 -67.3441 -113.6375 41.6818 -146.7364 -1197.9112 -1064.9067 -345.5655 -24.8907 5.8923 -9.4685 0 -591.5704952 3.7E-9 1.015E-4 -1.3307419,3.8834257,-2.5526838,-0.207683,0.0482034,1.0279085 C01 [X(C9H6Br2N4)] -1.7560051 0.5966975 0.1209395 @ -0.000020250 0.000013866 0.000001425 -0.000006257 0.000004936 -0.000020926 -0.000069425 0.000005757 -0.000118831 0.000016571 -0.000237505 -0.000197158 -0.000146049 0.000000491 -0.000160465 -0.000066407 0.000198813 -0.000004684 0.000103331 -0.000019866 -0.000014650 -0.000045145 0.000021803 -0.000021766 -0.000051727 -0.000059244 -0.000026586 0.000075870 0.000257051 0.000489623 0.000012905 -0.000011717 0.000010577 0.000009126 0.000056441 0.000022731 -0.000017611 -0.000006944 -0.000002724 0.000180502 -0.000254236 -0.000033238 -0.000015048 -0.000000304 0.000072954 0.000016040 -0.000000994 0.000000204 0.000002559 0.000005214 0.000007830 0.000008505 0.000017079 0.000002089 0.000004373 0.000015854 0.000005136 0.000003874 -0.000006895 -0.000007072 0.000004263 0.000000400 -0.000004469 323.93109999999984 AuxInfo=1/0/N:13,11,12,8,9,7,14,15,10,1,2,3,6,5,4/E:(2,3)(4,5)(7,8)(10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:21BrBrNN2N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3;s7;s7;s3s4s5;s8;s9;s11s12;s1s5s6;s2s4s6;s3;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000035004 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H6Br2N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.93109999999984 0 1 AuxInfo=1/0/N:13,11,12,8,9,7,14,15,10,1,2,3,6,5,4/E:(2,3)(4,5)(7,8)(10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:21BrBrNN2N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3;s7;s7;s3s4s5;s8;s9;s11s12;s1s5s6;s2s4s6;s3;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26969.inp" -scrdir="/scratch/" chk=000035004-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 000035004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 79 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000481 0.000104 0.008510 0.002304 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.011265e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 821.5089852285 164 374 164 51 51 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 21 21 21 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 0 323.93109999999984 AuxInfo=1/0/N:13,11,12,8,9,7,14,15,10,1,2,3,6,5,4/E:(2,3)(4,5)(7,8)(10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:21BrBrNN2N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3;s7;s7;s3s4s5;s8;s9;s11s12;s1s5s6;s2s4s6;s3;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.630502 0.000000 5.132247 5.214854 0.000000 4.658617 2.815469 2.399928 0.000000 2.817433 4.652164 2.319844 2.440331 0.000000 2.825969 2.822976 4.112721 2.424530 2.421169 0.000000 6.531905 5.674739 1.426342 3.044175 3.714604 5.207375 0.000000 7.456828 7.096265 2.417581 4.438992 4.688347 6.484719 1.421554 0.000000 7.226614 5.105945 2.510546 2.970727 4.489515 5.380410 1.419241 2.459992 0.000000 4.104494 4.090025 1.365895 1.378215 1.392127 2.748853 2.546696 3.747010 3.126827 0.000000 8.826205 7.892007 3.721221 5.441937 6.032382 7.659962 2.452650 1.408399 2.838191 4.978830 0.000000 8.633162 6.176435 3.775720 4.333331 5.877606 6.756180 2.440216 2.815959 1.411506 4.529739 2.440867 0.000000 9.356480 7.501179 4.258335 5.407025 6.541878 7.784765 2.834425 2.447566 2.461378 5.303194 1.414664 1.413388 0.000000 1.945406 4.073041 3.519723 2.713334 1.338526 1.366776 4.832086 5.932695 5.363052 2.299620 7.232306 6.774556 7.602253 0.000000 4.066730 1.947288 3.571551 1.346400 2.704912 1.357057 4.377916 5.755852 4.272435 2.291151 6.787562 5.592380 6.726540 2.269024 0.000000 4.989618 6.057840 1.025308 3.263873 2.351991 4.560503 2.092733 2.532335 3.396000 1.993503 3.938394 4.532937 4.761309 3.683127 4.283409 0.000000 7.248723 7.709075 2.620872 4.937010 4.625168 6.705635 2.187878 1.097627 3.454440 3.977656 2.174044 3.913586 3.440775 5.944782 6.177789 2.281592 0.000000 6.820631 4.051859 2.764475 2.255086 4.257223 4.662698 2.176940 3.446345 1.090688 2.870596 3.928851 2.185409 3.453284 4.890267 3.435620 3.771982 4.352872 0.000000 9.592639 8.974726 4.585649 6.474127 6.848122 8.625259 3.442138 2.168643 3.933307 5.902969 1.095135 3.437099 2.182154 8.101139 7.815007 4.615550 2.494099 5.023949 0.000000 9.279231 6.133547 4.667711 4.760124 6.608402 7.159755 3.428795 3.911352 2.164504 5.223452 3.435241 1.095402 2.177526 7.367451 5.897529 5.505158 5.008979 2.505114 4.345858 0.000000 10.448743 8.356574 5.352996 6.421569 7.635230 8.821644 3.929273 3.440077 3.451699 6.385787 2.181937 2.182440 1.094852 8.682897 7.720245 5.834731 4.345051 4.357566 2.518133 2.513845 0.000000 C9H6Br2N4 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 0 323.93109999999984 AuxInfo=1/0/N:13,11,12,8,9,7,14,15,10,1,2,3,6,5,4/E:(2,3)(4,5)(7,8)(10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:21BrBrNN2N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3;s7;s7;s3s4s5;s8;s9;s11s12;s1s5s6;s2s4s6;s3;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.3944434 0.1838610 0.1254059 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= 5050 NPrTT= 25503 LenC2= 4703 LenP2D= 16126. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 164 RedAO= T EigKep= 8.55D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 162 162 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -591.356507758827 -591.337150621996 0.019357136830 -591.556422734459 -0.219272112462 -591.558127397652 -0.001704663193 -591.569852311865 -0.011724914214 -591.570430000661 -0.000577688796 -591.570516714849 -0.000086714188 -591.570524798127 -0.000008083279 -591.570525963431 -0.000001165304 -591.570526219646 -0.000000256215 -591.570526228668 -0.000000009022 -591.570526236070 -0.000000007402 -591.570526236296 -0.000000000226 -591.570526236318 -0.000000000022 -591.570526236315 0.000000000003 -591.570526236 15 5.712013284140e+02 -3.008568488074e+03 1.024287648196e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884707. IVT= 101512 IEndB= 101512 NGot= 939524096 MDV= 847885370 LenX= 847885370 LenY= 847858033 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523718 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789766. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.73D-15 1.52D-09 XBig12= 7.20D+02 2.06D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.73D-15 1.52D-09 XBig12= 1.78D+02 3.56D+00. 63 vectors produced by pass 2 Test12= 8.73D-15 1.52D-09 XBig12= 1.78D+00 3.16D-01. 63 vectors produced by pass 3 Test12= 8.73D-15 1.52D-09 XBig12= 3.47D-03 9.40D-03. 56 vectors produced by pass 4 Test12= 8.73D-15 1.52D-09 XBig12= 1.53D-06 2.67D-04. 19 vectors produced by pass 5 Test12= 8.73D-15 1.52D-09 XBig12= 2.36D-10 2.30D-06. 2 vectors produced by pass 6 Test12= 8.73D-15 1.52D-09 XBig12= 9.96D-14 4.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 329 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.093 -2.922 193.477 0.008 -0.045 53.857 501.550 -3.109 395.765 0.012 -0.118 78.694 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1001.100S Mon May 8 13:58:27 2017 -14.08082 -14.04907 -14.04778 -14.04600 -10.05697 -10.05037 -10.04937 -9.97896 -9.93068 -9.92683 -9.92311 -9.92122 -9.91889 -0.99724 -0.92611 -0.88051 -0.85555 -0.79133 -0.76865 -0.76408 -0.70865 -0.69603 -0.64283 -0.62906 -0.58208 -0.57109 -0.54657 -0.51744 -0.49345 -0.45897 -0.45598 -0.43582 -0.41259 -0.40806 -0.39574 -0.39191 -0.39119 -0.35342 -0.34816 -0.34254 -0.33321 -0.32031 -0.28955 -0.27584 -0.26870 -0.26735 -0.26573 -0.25089 -0.24661 -0.24518 -0.21850 -0.11005 -0.10014 -0.07650 -0.05604 -0.04953 -0.03800 0.02836 0.03241 0.04393 0.04807 0.05073 0.05907 0.06213 0.06610 0.08531 0.08659 0.11753 0.11878 0.13129 0.14346 0.15048 0.16809 0.17487 0.19444 0.20713 0.21647 0.22614 0.23298 0.23835 0.24376 0.26135 0.27152 0.27428 0.29168 0.30130 0.30343 0.31535 0.32408 0.33433 0.33831 0.34952 0.34972 0.35172 0.36402 0.37288 0.37507 0.37577 0.38940 0.39719 0.40835 0.41605 0.41942 0.44596 0.44612 0.45501 0.45946 0.46799 0.46845 0.47124 0.47751 0.50422 0.52163 0.53985 0.54822 0.55491 0.56864 0.59518 0.60274 0.60591 0.62441 0.64356 0.65212 0.69027 0.69082 0.74566 0.75569 0.76332 0.79336 0.82397 0.83294 0.87521 0.90320 0.92987 0.93453 0.98257 0.99549 1.01593 1.05298 1.11578 1.13483 1.18541 1.26726 1.29682 1.34823 1.35445 1.40811 1.43226 1.48833 7.18986 8.32158 22.27496 22.38843 22.39268 22.39733 22.53162 22.54229 22.61505 22.65713 22.75401 31.43657 31.46439 31.48507 31.50680 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 Br Br N N N N C C C C C C C C C H H H H H H 0.076809 0.074927 -0.401330 -0.002127 -0.002058 0.112301 0.456331 -0.440157 -0.319073 0.070007 -0.196813 -0.219311 -0.246978 -0.291614 -0.260101 0.345825 0.228143 0.314036 0.233105 0.233277 0.234802 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 Br Br N N N N C C C C C C C C C 0.076809 0.074927 -0.055505 -0.002127 -0.002058 0.112301 0.456331 -0.212014 -0.005037 0.070007 0.036293 0.013966 -0.012177 -0.291614 -0.260101 0.00000 -1.69772147e+00 -7.56197647e-01 -1.60886703e-04 2.82093422e+02 -2.92176216e+00 1.93476699e+02 7.53327837e-03 -4.52906586e-02 5.38572531e+01 -0.0007 -0.0004 -0.0004 1.8582 6.6940 7.5663 43.7736 48.2706 68.2884 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 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 43.6494 48.2600 68.2821 119.1014 121.5727 155.2072 169.5650 187.5976 234.8171 275.6672 325.6369 354.5533 409.1810 409.7010 509.7162 583.3101 601.5695 615.6036 640.8506 672.0534 697.1410 725.2146 753.4579 771.7555 794.3227 828.5180 847.7248 872.4844 926.1891 947.0245 979.6559 986.5049 1007.6684 1029.1772 1089.3056 1129.1864 1162.0889 1175.2894 1192.0274 1238.9625 1263.9973 1305.4871 1342.2792 1390.6784 1441.1433 1445.1596 1487.0634 1499.0391 1565.7774 1607.0838 1615.0700 3116.7040 3138.1345 3150.4450 3169.7908 3195.7970 3509.9656 4.0344 7.0064 9.5454 12.2637 23.1529 10.9173 7.9192 8.5868 10.5738 4.5759 9.0915 14.2967 2.9231 10.3228 2.9489 7.3651 12.1021 6.5212 4.2440 8.7460 1.9165 1.5860 10.9492 1.8042 5.3828 6.5461 1.2650 13.0151 1.4139 7.2806 1.3538 6.2440 1.3096 2.1019 1.6802 5.2223 11.1356 1.0570 1.1239 3.0300 7.8470 2.8220 1.6860 10.0752 4.9449 2.6139 2.5413 2.6134 4.7812 4.4651 6.0063 1.0891 1.0871 1.0936 1.0998 1.0953 1.0753 0.0045 0.0096 0.0262 0.1025 0.2016 0.1549 0.1342 0.1780 0.3435 0.2049 0.5680 1.0589 0.2884 1.0209 0.4514 1.4765 2.5804 1.4561 1.0269 2.3274 0.5488 0.4915 3.6623 0.6331 2.0010 2.6475 0.5356 5.8373 0.7146 3.8471 0.7655 3.5802 0.7834 1.3118 1.1746 3.9232 8.8602 0.8602 0.9409 2.7403 7.3866 2.8337 1.7898 11.4804 6.0510 3.2164 3.3111 3.4600 6.9064 6.7945 9.2308 6.2330 6.3076 6.3949 6.5109 6.5910 7.8052 0.0070 0.0003 0.0511 0.4017 0.0897 0.5115 0.0440 5.3068 1.9089 2.0192 3.0429 6.7858 0.0001 1.0926 21.3643 35.3928 0.0722 5.4553 2.5209 20.3911 31.3126 29.2094 132.2801 83.5096 60.1989 40.0615 1.3213 2.7807 13.2842 36.2410 0.0294 0.2221 2.2953 15.3122 40.1508 113.9866 289.9062 0.5328 2.7402 55.2054 47.1682 465.1332 150.4996 57.0164 539.2998 168.0722 24.9263 643.4729 733.4087 157.6201 3.5301 10.6803 0.2138 23.2252 23.4253 12.5071 55.3571 35 35 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 0.05 0.00 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