Gaussian 09 GINC-KIMIK2035 CBGUSER 000242073 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.0746999999999 0 1 AuxInfo=1/0/N:12,13,6,7,10,9,8,11,1,5,4,3,2/E:(3,4)/CRV:5.3,6.3,7.3,8.3,10.2,11.2/rA:23BrSNN2N2CCC3C3C3C3CCHHHHHHHHHH/rB:;;;;s3;s3s6;s3s4;s1s8;s5s9;s2s4s5;s10;s2;s6;s6;s7;s7;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30334.inp" -scrdir="/scratch/" chk=000242073.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242073 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 32 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 9 10 12 12 12 13 13 13 9 11 13 6 7 8 8 11 10 11 7 14 15 16 17 9 10 12 18 19 20 21 22 23 1.8734 1.7532 1.7996 1.4921 1.4933 1.4169 1.3704 1.3665 1.3682 1.3646 1.5166 1.0953 1.0939 1.0926 1.0964 1.4147 1.4082 1.4846 1.103 1.1035 1.102 1.0979 1.0995 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 7 8 10 3 3 7 7 14 3 3 6 6 16 3 3 4 1 1 8 5 5 9 2 2 4 10 10 10 18 18 19 2 2 2 21 21 22 2 3 3 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 8 8 11 11 14 15 14 15 15 16 17 16 17 17 4 9 9 8 10 10 9 12 12 4 5 5 18 19 20 19 20 20 21 22 23 22 23 23 104.0149 122.1229 122.255 115.6902 117.5586 114.9179 120.4842 120.6295 120.682 111.4543 120.7287 114.6253 120.6204 120.6535 111.5401 121.4385 116.9052 121.3127 116.0965 124.7505 119.1303 119.7548 118.0253 122.2199 119.1225 114.3514 126.523 111.0726 112.2544 111.3576 107.3986 106.9307 107.5688 112.0149 112.0234 107.8035 107.1869 108.975 108.7664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 8 8 8 8 6 6 7 7 11 11 8 8 11 11 10 10 14 14 15 15 3 3 4 4 1 1 8 8 5 5 5 9 9 9 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 13 13 13 6 6 7 7 8 8 8 8 8 8 11 11 10 10 11 11 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 4 5 21 22 23 14 15 16 17 4 9 4 9 3 9 2 5 9 12 2 4 16 17 16 17 1 10 1 10 5 12 5 12 18 19 20 18 19 20 -2.1642 178.434 63.8459 -56.6429 -176.2722 135.8699 -1.9868 1.9904 -135.9394 -35.237 151.4097 -109.0143 77.6323 -170.9915 2.0694 179.0183 -1.6598 -0.0877 179.9219 -179.9724 0.6779 -147.4396 0.4178 0.2926 148.1501 -6.6107 171.7399 -179.973 -1.6224 178.7609 -1.249 0.5637 -179.4462 -119.296 0.963 121.6408 60.7138 -179.0271 -58.3493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 138 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 23 23 23 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= 5151 NPrTT= 25263 LenC2= 4828 LenP2D= 16138. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 1.67D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00374 0.00758 0.01001 0.01085 0.01574 0.01712 0.01917 0.01958 0.02035 0.02067 0.02148 0.02421 0.03361 0.03845 0.04601 0.05010 0.07405 0.07521 0.09500 0.09981 0.10415 0.10825 0.12230 0.14471 0.15998 0.16007 0.16024 0.16042 0.16152 0.16268 0.17797 0.20390 0.21752 0.24980 0.24996 0.25006 0.25118 0.25172 0.25327 0.25935 0.27229 0.29858 0.30427 0.31380 0.33045 0.33300 0.33390 0.33519 0.33755 0.33938 0.33986 0.34093 0.34200 0.34395 0.34465 0.34859 0.41169 0.42824 0.47398 0.49818 0.50102 0.52480 0.53369 RFO step: Lambda=-1.39453129D-06. 1 2 3 0.00262651 0.00000559 0.00000000 0.00001267 0.00001236 0.00001236 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.69908 3.43532 3.55466 2.79573 2.81630 2.62884 2.59459 2.56502 2.59667 2.57717 2.90129 2.06756 2.07113 2.07201 2.06674 2.69787 2.67805 2.84821 2.08933 2.07842 2.08874 2.07661 2.07630 2.08105 1.75773 2.17891 2.22498 2.03982 2.04143 2.01564 2.04325 2.08552 2.06305 2.01596 2.05207 2.01706 2.05136 2.09648 2.01540 2.04703 2.14054 2.09369 2.09899 2.10222 2.08174 2.09328 2.03853 2.15137 2.07861 1.98858 2.21597 1.93890 1.90183 1.94171 1.90668 1.86349 1.91070 1.91951 1.91539 1.83831 1.91825 1.93468 1.93631 -0.02417 3.12468 1.11899 -0.99331 -3.07865 2.29203 -0.17238 0.12654 -2.35142 -0.63468 2.57371 -2.02355 1.18484 -3.05489 0.02178 3.11553 -0.03437 0.00522 -3.14053 -3.12888 0.02065 -2.60344 0.00891 0.01183 2.62418 -0.04423 3.07396 -3.11730 0.00089 3.10323 -0.03392 -0.01491 3.13112 -2.06989 0.03156 2.13978 1.06740 -3.11434 -1.00612 0.00007 0.00023 -0.00026 -0.00009 0.00003 0.00003 -0.00032 0.00011 -0.00018 -0.00016 -0.00010 0.00003 0.00001 0.00005 0.00001 -0.00021 0.00017 0.00021 0.00000 0.00000 -0.00002 0.00004 0.00003 0.00007 -0.00006 0.00002 0.00009 0.00008 0.00004 0.00000 -0.00002 -0.00007 0.00006 0.00000 -0.00003 0.00005 0.00001 0.00006 -0.00006 0.00022 -0.00022 0.00000 0.00004 -0.00005 0.00002 -0.00006 -0.00003 0.00009 -0.00004 0.00011 -0.00007 -0.00004 -0.00013 -0.00003 0.00009 0.00003 0.00010 0.00006 0.00007 0.00003 -0.00004 -0.00006 -0.00005 0.00002 -0.00006 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00006 -0.00003 0.00003 0.00005 -0.00002 -0.00004 0.00005 0.00002 -0.00001 0.00003 -0.00005 0.00001 0.00004 -0.00003 0.00000 -0.00005 -0.00006 0.00001 0.00000 0.00000 0.00002 0.00000 0.00003 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00004 -0.00050 -0.00123 0.00001 -0.00016 0.00007 -0.00054 0.00027 -0.00029 0.00005 -0.00049 0.00013 0.00002 0.00011 0.00007 -0.00005 0.00027 0.00018 0.00009 0.00003 0.00007 0.00018 0.00015 0.00019 0.00014 0.00009 0.00002 -0.00007 0.00013 0.00065 0.00050 -0.00051 0.00048 -0.00060 0.00027 -0.00022 0.00050 0.00051 -0.00075 0.00001 -0.00042 0.00037 0.00021 0.00009 -0.00030 0.00004 0.00014 -0.00019 -0.00007 0.00025 -0.00017 0.00016 -0.00009 0.00019 -0.00013 -0.00009 -0.00006 0.00059 0.00056 0.00035 -0.00053 -0.00045 -0.00046 0.00004 -0.00072 -0.00029 -0.00038 -0.00032 0.00089 0.00036 -0.00040 0.00087 0.00125 0.00165 0.00123 0.00163 0.00071 0.00028 -0.00034 0.00054 0.00042 -0.00015 -0.00006 -0.00090 0.00120 0.00153 -0.00026 0.00006 -0.00085 -0.00110 -0.00043 -0.00067 0.00006 0.00067 0.00030 0.00092 0.00066 0.00055 0.00055 0.00006 -0.00005 -0.00005 0.00022 0.00081 -0.00057 -0.00073 -0.00004 -0.00008 -0.00020 0.00004 -0.00017 -0.00032 0.00012 0.00001 0.00003 0.00006 0.00000 -0.00018 0.00012 0.00038 -0.00006 -0.00001 -0.00014 -0.00003 -0.00003 0.00004 -0.00017 0.00074 0.00156 0.00035 0.00017 -0.00051 -0.00020 0.00042 0.00001 0.00006 -0.00030 0.00053 0.00010 0.00011 -0.00016 0.00057 -0.00042 -0.00031 0.00017 -0.00036 0.00019 -0.00015 -0.00016 0.00030 -0.00006 0.00029 -0.00022 -0.00044 -0.00058 -0.00031 0.00054 0.00019 0.00065 0.00016 0.00022 -0.00001 0.00001 -0.00023 -0.00014 -0.00033 -0.00128 -0.00055 -0.00080 -0.00074 -0.00264 -0.00174 0.00056 0.00051 -0.00077 0.00202 -0.00244 0.00036 0.00182 -0.00089 0.00006 0.00115 0.00033 -0.00064 0.00017 -0.00086 -0.00131 -0.00127 -0.00031 -0.00026 -0.00212 -0.00236 0.00071 0.00048 -0.00041 0.00062 -0.00018 0.00085 0.00155 0.00156 0.00180 0.00055 0.00056 0.00080 0.00027 0.00031 -0.00180 -0.00075 -0.00023 -0.00001 -0.00074 0.00031 -0.00046 -0.00027 -0.00033 0.00014 0.00005 0.00018 0.00007 -0.00023 0.00039 0.00056 0.00003 0.00002 -0.00007 0.00015 0.00012 0.00023 -0.00003 0.00090 0.00164 0.00028 0.00030 0.00013 0.00031 -0.00008 0.00048 -0.00055 -0.00001 0.00031 0.00059 0.00063 -0.00090 0.00058 -0.00084 0.00006 0.00038 -0.00027 -0.00011 -0.00011 -0.00002 0.00012 -0.00013 0.00053 -0.00039 -0.00028 -0.00067 -0.00012 0.00041 0.00010 0.00060 0.00075 0.00078 0.00035 -0.00052 -0.00068 -0.00061 -0.00029 -0.00200 -0.00085 -0.00118 -0.00106 -0.00174 -0.00138 0.00015 0.00137 0.00044 0.00364 -0.00117 0.00202 0.00253 -0.00061 -0.00028 0.00168 0.00075 -0.00079 0.00011 -0.00176 -0.00011 0.00026 -0.00057 -0.00020 -0.00297 -0.00346 0.00029 -0.00020 -0.00035 0.00129 0.00013 0.00177 0.00221 0.00211 0.00235 0.00061 0.00052 0.00075 3.69935 3.43563 3.55286 2.79498 2.81607 2.62882 2.59385 2.56533 2.59621 2.57691 2.90096 2.06771 2.07118 2.07219 2.06681 2.69764 2.67845 2.84877 2.08936 2.07844 2.08867 2.07676 2.07642 2.08128 1.75770 2.17980 2.22662 2.04010 2.04173 2.01578 2.04356 2.08543 2.06353 2.01541 2.05206 2.01738 2.05195 2.09710 2.01450 2.04761 2.13971 2.09375 2.09937 2.10194 2.08162 2.09318 2.03851 2.15148 2.07848 1.98912 2.21558 1.93862 1.90117 1.94159 1.90709 1.86359 1.91130 1.92026 1.91617 1.83865 1.91773 1.93400 1.93571 -0.02447 3.12268 1.11815 -0.99449 -3.07972 2.29029 -0.17376 0.12670 -2.35005 -0.63424 2.57735 -2.02472 1.18687 -3.05236 0.02117 3.11525 -0.03269 0.00597 -3.14132 -3.12877 0.01889 -2.60355 0.00917 0.01126 2.62398 -0.04720 3.07050 -3.11701 0.00070 3.10288 -0.03263 -0.01479 3.13289 -2.06768 0.03368 2.14213 1.06801 -3.11382 -1.00537 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000321 0.000083 0.009359 0.002626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.881705e-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 R23 R24 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 9 10 12 12 12 13 13 13 9 11 13 6 7 8 8 11 10 11 7 14 15 16 17 9 10 12 18 19 20 21 22 23 1.9575 1.8179 1.881 1.4794 1.4903 1.3911 1.373 1.3574 1.3741 1.3638 1.5353 1.0941 1.096 1.0965 1.0937 1.4277 1.4172 1.5072 1.1056 1.0999 1.1053 1.0989 1.0987 1.1012 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001 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 11 6 7 8 10 3 3 7 7 14 3 3 6 6 16 3 3 4 1 1 8 5 5 9 2 2 4 10 10 10 18 18 19 2 2 2 21 21 22 2 3 3 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 8 8 11 11 14 15 14 15 15 16 17 16 17 17 4 9 9 8 10 10 9 12 12 4 5 5 18 19 20 19 20 20 21 22 23 22 23 23 100.7105 124.8422 127.4821 116.8729 116.9652 115.4879 117.0695 119.4912 118.2042 115.5058 117.575 115.5692 117.5344 120.1193 115.4739 117.2859 122.644 119.9596 120.2635 120.4481 119.2747 119.9362 116.7992 123.2642 119.0956 113.9373 126.9656 111.0906 108.967 111.2517 109.2445 106.7702 109.4751 109.9795 109.744 105.3274 109.9075 110.849 110.9426 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 13 13 11 11 11 8 8 8 8 6 6 7 7 11 11 8 8 11 11 10 10 14 14 15 15 3 3 4 4 1 1 8 8 5 5 5 9 9 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 11 11 13 13 13 6 6 7 7 8 8 8 8 8 8 11 11 10 10 11 11 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 4 5 21 22 23 14 15 16 17 4 9 4 9 3 9 2 5 9 12 2 4 16 17 16 17 1 10 1 10 5 12 5 12 18 19 20 18 19 -1.3851 179.031 64.1135 -56.9127 -176.3939 131.3236 -9.8767 7.2505 -134.7266 -36.3646 147.4629 -115.941 67.8865 -175.0321 1.2482 178.5068 -1.9692 0.2991 -179.9392 -179.2717 1.1833 -149.1662 0.5105 0.6777 150.3544 -2.5343 176.1249 -178.6079 0.0513 177.8021 -1.9436 -0.8546 179.3998 -118.5958 1.8085 122.6005 61.1573 -178.4384 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.0746999999999 AuxInfo=1/0/N:12,13,6,7,10,9,8,11,1,5,4,3,2/E:(3,4)/CRV:5.3,6.3,7.3,8.3,10.2,11.2/rA:23BrSNN2N2CCC3C3C3C3CCHHHHHHHHHH/rB:;;;;s3;s3s6;s3s4;s1s8;s5s9;s2s4s5;s10;s2;s6;s6;s7;s7;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.320936 0.000000 2.915065 5.123212 0.000000 4.104780 2.696863 2.431269 0.000000 4.170268 2.628440 4.184720 2.439026 0.000000 4.253117 5.549503 1.492059 3.017644 5.208071 0.000000 3.202855 6.181860 1.493327 3.535675 5.207531 1.516578 0.000000 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0.02800 -0.06622 0.02106 -0.00411 -0.00603 -0.04705 0.01747 -0.01496 0.01063 -0.00089 -0.01368 -0.06001 -0.00892 -0.00328 0.00462 -0.02547 -0.05323 -0.01860 0.12208 -0.07913 -0.00159 -0.20292 -0.09691 -0.02689 -0.32123 -0.07340 -1.07432 0.07807 -0.33535 0.19207 0.05227 -0.02036 1.63868 -0.06617 0.16382 -0.02298 0.70952 0.25584 0.14467 -0.02485 -0.08343 0.08891 -0.00178 -0.24352 -0.28421 0.00511 -0.14820 -0.53877 0.03357 0.57142 0.58557 -0.54675 0.00276 -0.20186 0.21605 -0.13953 1.14174 0.27930 -0.04106 -0.62741 0.37117 0.10747 -0.01553 -0.10449 -0.23538 0.41883 0.16943 0.28064 0.48112 -0.20533 -0.48940 -0.05435 0.03801 -0.05548 -0.06305 0.03812 0.74374 -0.46708 0.49074 -0.37945 0.34106 -0.25978 -0.68919 0.67938 0.43223 0.08481 -0.02866 0.76313 -0.33027 -0.70058 -0.06492 -0.45119 0.46923 1.73268 -0.18270 -0.98733 0.79125 -1.08049 -0.99163 -0.71392 -0.22416 0.17370 0.01102 -0.50334 0.00352 -0.01462 0.01187 0.07444 -0.00754 -0.01165 0.00034 0.01469 -0.04075 -0.12100 -0.03526 0.00184 0.00480 0.01967 -0.00613 0.04991 0.01493 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.21195 0.79911 0.99689 1.33657 1.34872 0.20660 0.46093 0.53306 0.01670 0.03109 0.02368 0.74103 1.22736 0.97749 1.00751 1.08979 0.80394 1.78985 1.79758 1.80970 0.21162 0.21040 0.20903 0.59809 0.69856 0.84506 0.26405 0.49465 0.88752 1.15960 0.83047 0.85765 0.82397 1.00953 0.88532 1.07435 0.19109 -0.01782 0.33530 1.15969 0.83036 0.87975 0.74123 1.02350 1.02150 0.90120 0.07876 0.03340 0.30313 1.15974 0.83031 0.88707 0.73988 0.92360 1.12678 0.88442 -0.11063 0.25795 0.28911 1.17429 0.81430 0.75133 0.60787 0.89591 0.83076 0.92133 0.10899 0.12173 0.18086 1.17431 0.81426 0.75147 0.61468 0.90447 0.83789 0.89647 0.11369 0.15072 0.16177 1.17440 0.81402 0.77795 0.24691 0.89278 0.87210 0.78826 -0.02096 -0.00660 0.18611 1.17432 0.81391 0.73159 0.72985 0.79576 0.92995 0.88584 -0.03986 0.10334 0.30411 1.17445 0.81397 0.77517 0.30228 0.88207 0.92354 0.74424 -0.06099 -0.01712 0.17763 1.17436 0.81418 0.77455 0.53051 0.90483 0.87425 0.80024 0.07350 0.27473 0.24801 1.17415 0.81428 0.72369 0.73318 0.91741 0.90728 0.92979 0.18371 0.20434 0.20886 1.17418 0.81435 0.72581 0.80858 0.90893 0.86699 0.96469 0.19976 0.13865 0.26540 0.51361 0.24662 0.51045 0.23711 0.51311 0.23271 0.51345 0.23308 0.50548 0.24217 0.50548 0.23156 0.50622 0.24533 0.50680 0.22093 0.50477 0.21471 0.50656 0.24180 -0.3113 -3.2447 -1.0919 3.4376 -85.4882 -89.0304 -94.6226 -6.8225 2.6748 2.6153 4.2255 0.6833 -4.9089 -6.8225 2.6748 2.6153 29.9783 -61.0313 7.9240 -30.7945 -18.6985 3.8504 -3.9564 -9.3595 3.5601 -0.6971 -2503.0349 -1719.2278 -159.5946 -188.9498 12.3691 -239.4665 13.9810 11.1038 40.0327 -753.0289 -498.1524 -327.7251 18.1170 10.5209 -75.6931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.0746999999999 AuxInfo=1/0/N:12,13,6,7,10,9,8,11,1,5,4,3,2/E:(3,4)/CRV:5.3,6.3,7.3,8.3,10.2,11.2/rA:23BrSNN2N2CCC3C3C3C3CCHHHHHHHHHH/rB:;;;;s3;s3s6;s3s4;s1s8;s5s9;s2s4s5;s10;s2;s6;s6;s7;s7;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.472693 0.000000 3.207502 5.102640 0.000000 4.231258 2.747160 2.360414 0.000000 4.226066 2.678889 4.190099 2.434871 0.000000 4.533757 5.494424 1.479434 2.964753 5.180593 0.000000 3.468371 6.261922 1.490322 3.566502 5.278229 1.535297 0.000000 2.947321 4.012935 1.391120 1.372999 2.801594 2.544714 2.584460 0.000000 1.957470 4.516278 2.473058 2.425096 2.416621 3.797275 3.344644 1.427653 0.000000 2.941360 3.968967 3.746001 2.806690 1.374097 4.966388 4.681950 2.454637 1.417165 0.000000 4.656675 1.817893 3.586624 1.357351 1.363781 4.305317 4.762543 2.326437 2.699752 2.333996 0.000000 3.264293 5.119748 5.044204 4.312484 2.455064 6.329695 5.820175 3.864325 2.573554 1.507207 3.701043 0.000000 7.123721 1.881047 4.907408 2.904247 4.120644 4.828755 5.977616 4.259528 5.250728 5.175203 2.848524 6.539477 0.000000 5.263027 6.077783 2.186065 3.678234 5.987374 1.094107 2.282123 3.362030 4.633873 5.815476 5.033434 7.188015 5.173263 0.000000 5.106894 5.001690 2.205828 2.790638 5.037938 1.095994 2.269110 2.783853 4.079666 5.045553 4.040662 6.455915 4.224279 1.852289 0.000000 3.452083 6.334437 2.221743 3.791898 5.211526 2.261805 1.096461 2.850470 3.362647 4.577763 4.826845 5.608117 6.211365 3.178499 2.560188 0.000000 3.618339 7.229558 2.196390 4.494132 6.123783 2.288759 1.093672 3.408004 3.986821 5.389624 5.687261 6.402144 6.922139 2.622744 3.191694 1.851990 0.000000 3.158747 5.797960 5.288849 4.841615 3.186400 6.686505 6.109377 4.248465 2.912738 2.166420 4.349129 1.105625 7.152896 7.446150 6.972436 6.034545 6.536077 0.000000 4.358352 4.942166 5.871564 4.751634 2.491453 7.088314 6.723339 4.588149 3.454028 2.135165 3.852850 1.099850 6.570681 7.949827 7.098181 6.487395 7.379972 1.798244 0.000000 3.142063 5.836488 5.290752 4.836749 3.211640 6.512477 5.797360 4.231626 2.892912 2.168196 4.368056 1.105311 7.187129 7.442644 6.622661 5.409095 6.344939 1.774636 1.800553 0.000000 6.997886 2.481630 4.620770 2.842198 4.358596 4.303561 5.468051 4.107565 5.197172 5.279470 3.062215 6.685107 1.098897 4.727317 3.516751 5.599011 6.461307 7.381108 6.805474 7.184431 0.000000 6.859097 2.478290 4.465363 2.750816 4.291127 4.423231 5.647429 3.991870 5.083492 5.188708 2.991930 6.600911 1.098728 4.592130 4.026957 6.067809 6.488423 7.067377 6.747267 7.309740 1.799172 0.000000 8.200538 2.417894 5.991083 3.995608 4.970166 5.837621 7.042442 5.355759 6.307734 6.125581 3.795438 7.421503 1.101245 6.103328 5.189426 7.269379 7.981107 8.043730 7.338757 8.099352 1.811551 1.812432 0.000000 0.8122548 0.3429625 0.2449834 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= 157 157 157 157 157 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5151 NPrTT= 25263 LenC2= 4817 LenP2D= 16081. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 1.75D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 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= 157 157 157 157 157 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -885.556366924256 -885.592054395352 -0.035687471096 -885.732218645004 -0.140164249652 -885.735846390831 -0.003627745827 -885.760001224994 -0.024154834163 -885.762089224123 -0.002087999129 -885.762230096942 -0.000140872819 -885.762258623257 -0.000028526315 -885.762260816365 -0.000002193108 -885.762261017208 -0.000000200843 -885.762261083700 -0.000000066492 -885.762261085741 -0.000000002042 -885.762261086199 -0.000000000457 -885.762261086226 -0.000000000027 -885.762261086215 0.000000000011 -885.762261086 15 8.740117931640e+02 -3.754831929564e+03 1.155414608708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=83049827. IVT= 96347 IEndB= 96347 NGot= 939524096 MDV= 858522190 LenX= 858522190 LenY= 858496468 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= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.22459787e-01 -1.27654504e+00 -4.29584319e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.035289471 0.002309751 0.001245461 0.013344912 0.035318642 -0.004611209 0.020481070 0.005527583 -0.008240260 -0.005715269 -0.005572034 0.002558029 0.001852934 0.002121483 0.000946490 0.007276495 -0.006528511 0.004939950 -0.012085442 -0.010220890 0.000985123 0.003304410 -0.006485209 0.006704862 0.018771674 0.002878665 -0.001515512 0.006183084 -0.000925137 -0.002210424 -0.021144202 -0.012440286 -0.000333507 -0.008208458 0.015060984 -0.001288356 0.010307600 -0.028324504 0.004839736 -0.004361435 -0.000250141 0.000824141 -0.001034776 0.006461565 -0.003590542 0.005688615 0.004530346 -0.002436340 0.002183977 -0.001084282 0.002126496 -0.002386378 -0.001173234 0.001279729 0.003633586 -0.003908880 0.000485810 -0.002529110 -0.001686955 -0.001142777 -0.000755213 -0.000315148 -0.002577263 -0.001278666 0.001048024 0.001554312 0.001760064 0.003658168 -0.000543949 0.035318642 0.009497584 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -885.774985538084 -885.775031666075 -0.000046127990 -885.775030841238 0.000000824837 -885.775032219560 -0.000001378322 -885.775032272110 -0.000000052549 -885.775032289855 -0.000000017745 -885.775032291201 -0.000000001346 -885.775032291431 -0.000000000231 -885.775032291441 -0.000000000010 -885.775032291445 -0.000000000004 -885.775032291 10 8.736282779567e+02 -3.738486193104e+03 1.147469503257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=83049827. IVT= 96347 IEndB= 96347 NGot= 939524096 MDV= 858522190 LenX= 858522190 LenY= 858496468 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= 12720 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.095127 -14.042449 -14.014610 -14.007253 -10.004635 -9.995899 -9.973405 -9.967707 -9.959020 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-1.60941 -0.53199 -0.20950 0.13119 -0.03216 -0.43984 0.00109 -0.02828 0.00493 0.06915 -0.02936 -0.00991 -0.00424 0.01631 -0.03257 -0.11322 0.04524 0.00187 0.00349 0.01975 -0.00696 0.04447 0.01447 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.21419 0.79039 0.95791 1.35297 1.35059 0.20939 0.49984 0.54928 0.01440 0.03170 0.02482 0.74108 1.22730 0.97839 1.00718 1.09176 0.83367 1.78896 1.79576 1.80998 0.21213 0.21110 0.20936 0.58065 0.66851 0.84354 0.30651 0.51146 0.91515 1.15943 0.83069 0.84541 0.78657 0.99979 0.90238 1.11157 0.17141 -0.03238 0.35214 1.15968 0.83036 0.87993 0.73672 1.01636 1.02998 0.90539 0.07763 0.03333 0.30680 1.15976 0.83029 0.88898 0.74290 0.91981 1.12204 0.88670 -0.10740 0.25891 0.29231 1.17431 0.81430 0.75288 0.60725 0.87617 0.83751 0.92595 0.08855 0.12612 0.19799 1.17433 0.81428 0.75300 0.62016 0.88762 0.83744 0.90494 0.09502 0.15324 0.17262 1.17440 0.81407 0.77873 0.25556 0.88958 0.87376 0.79290 -0.03632 0.00030 0.18757 1.17441 0.81393 0.73043 0.74265 0.75941 0.91732 0.88404 -0.00356 0.09895 0.29345 1.17449 0.81398 0.77593 0.32144 0.87684 0.91568 0.73980 -0.05752 -0.01376 0.18429 1.17441 0.81420 0.77035 0.54547 0.88921 0.87214 0.78950 0.07706 0.26471 0.24328 1.17418 0.81428 0.72438 0.73425 0.91675 0.89639 0.92830 0.18467 0.19573 0.20978 1.17428 0.81433 0.72720 0.81073 0.90365 0.82843 0.95951 0.20354 0.14525 0.25893 0.51361 0.24087 0.51003 0.23686 0.51192 0.23757 0.51352 0.23223 0.50437 0.24326 0.50684 0.23207 0.50489 0.24749 0.50663 0.22415 0.50515 0.21490 0.50620 0.25062 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 Br S N N N C C C C C C C C H H H H H H H H H H 0.004523 0.267511 -0.127006 0.023820 0.005690 -0.401036 -0.412674 0.269453 -0.411027 0.268829 -0.440338 -0.778711 -0.825864 0.245512 0.253109 0.250514 0.254256 0.252367 0.261098 0.247625 0.269214 0.279951 0.243184 0.00000 -1.61506593e-01 -1.42085793e+00 -4.25051935e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4105 -3.6115 -1.0804 3.7919 -87.3346 -88.1887 -94.8816 -6.9801 2.4578 2.4538 2.8004 1.9463 -4.7466 -6.9801 2.4578 2.4538 30.7002 -70.0530 4.5003 -28.7110 -21.7672 3.5947 -1.9920 -12.1214 2.4172 0.1429 -2618.8589 -1733.3867 -159.8823 -166.0900 11.7907 -197.8605 7.5662 9.3360 35.8204 -774.9362 -515.5596 -332.7487 14.4385 6.9630 -65.4678 0 -885.7750323 5.088E-9 1.557E-4 2.0819995,1.447002,-3.5290015,-5.1895361,1.8273447,1.8243301 C01 [X(C8H10Br1N3S1)] -0.1615066 -1.4208579 -0.4250519 @ -0.000077597 -0.000001517 -0.000016864 0.000373277 -0.000158343 0.000057545 -0.000127094 0.000015407 -0.000038360 -0.000402984 -0.000063779 0.000091292 -0.000124432 -0.000229997 0.000162591 -0.000140375 0.000185885 -0.000015312 0.000180134 -0.000182881 0.000155732 0.000436235 0.000142907 -0.000174761 0.000200716 -0.000376731 0.000138468 0.000267703 0.000083533 -0.000092755 -0.000205424 0.000206739 -0.000196399 -0.000244246 0.000324472 -0.000039386 -0.000298346 0.000328359 -0.000035854 -0.000006290 -0.000046046 0.000003216 0.000024759 -0.000009059 0.000006439 -0.000049232 0.000028934 -0.000033801 -0.000058759 0.000027245 -0.000049373 0.000005444 -0.000048461 0.000019684 0.000093649 -0.000057092 0.000012420 0.000002870 -0.000057045 0.000042893 0.000036292 -0.000050538 -0.000015722 0.000035261 -0.000044476 0.000018578 0.000078438 -0.000017516 -0.000000270 250.0746999999999 AuxInfo=1/0/N:12,13,6,7,10,9,8,11,1,5,4,3,2/E:(3,4)/CRV:5.3,6.3,7.3,8.3,10.2,11.2/rA:23BrSNN2N2CCC3C3C3C3CCHHHHHHHHHH/rB:;;;;s3;s3s6;s3s4;s1s8;s5s9;s2s4s5;s10;s2;s6;s6;s7;s7;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000242073 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H10BrN3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.0746999999999 0 1 AuxInfo=1/0/N:12,13,6,7,10,9,8,11,1,5,4,3,2/E:(3,4)/CRV:5.3,6.3,7.3,8.3,10.2,11.2/rA:23BrSNN2N2CCC3C3C3C3CCHHHHHHHHHH/rB:;;;;s3;s3s6;s3s4;s1s8;s5s9;s2s4s5;s10;s2;s6;s6;s7;s7;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16673.inp" -scrdir="/scratch/" chk=000242073-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 000242073 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 32 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000465 0.000157 0.037318 0.012873 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.359662e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 831.6133789975 159 359 159 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 23 23 23 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 0 250.0746999999999 AuxInfo=1/0/N:12,13,6,7,10,9,8,11,1,5,4,3,2/E:(3,4)/CRV:5.3,6.3,7.3,8.3,10.2,11.2/rA:23BrSNN2N2CCC3C3C3C3CCHHHHHHHHHH/rB:;;;;s3;s3s6;s3s4;s1s8;s5s9;s2s4s5;s10;s2;s6;s6;s7;s7;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.472693 0.000000 3.207502 5.102640 0.000000 4.231258 2.747160 2.360415 0.000000 4.226066 2.678889 4.190099 2.434871 0.000000 4.533757 5.494424 1.479434 2.964753 5.180593 0.000000 3.468370 6.261922 1.490321 3.566502 5.278229 1.535297 0.000000 2.947321 4.012936 1.391120 1.373000 2.801594 2.544714 2.584459 0.000000 1.957470 4.516279 2.473058 2.425096 2.416621 3.797274 3.344643 1.427652 0.000000 2.941360 3.968967 3.746001 2.806689 1.374096 4.966388 4.681949 2.454637 1.417165 0.000000 4.656674 1.817893 3.586624 1.357350 1.363782 4.305316 4.762542 2.326437 2.699752 2.333995 0.000000 3.264293 5.119748 5.044204 4.312484 2.455064 6.329695 5.820175 3.864325 2.573555 1.507208 3.701043 0.000000 7.123721 1.881047 4.907408 2.904246 4.120644 4.828755 5.977616 4.259528 5.250728 5.175202 2.848524 6.539477 0.000000 5.263027 6.077784 2.186065 3.678234 5.987374 1.094108 2.282123 3.362030 4.633873 5.815476 5.033434 7.188015 5.173263 0.000000 5.106893 5.001691 2.205828 2.790638 5.037939 1.095994 2.269109 2.783853 4.079666 5.045553 4.040662 6.455916 4.224280 1.852289 0.000000 3.452083 6.334437 2.221744 3.791898 5.211526 2.261805 1.096461 2.850470 3.362646 4.577763 4.826845 5.608117 6.211365 3.178499 2.560187 0.000000 3.618338 7.229559 2.196391 4.494133 6.123783 2.288760 1.093672 3.408004 3.986821 5.389624 5.687260 6.402144 6.922139 2.622744 3.191694 1.851991 0.000000 3.158747 5.797960 5.288848 4.841614 3.186399 6.686504 6.109376 4.248464 2.912738 2.166419 4.349128 1.105624 7.152895 7.446150 6.972436 6.034544 6.536076 0.000000 4.358352 4.942167 5.871565 4.751634 2.491453 7.088314 6.723339 4.588149 3.454028 2.135165 3.852850 1.099851 6.570681 7.949827 7.098181 6.487395 7.379972 1.798244 0.000000 3.142063 5.836488 5.290752 4.836749 3.211639 6.512477 5.797359 4.231626 2.892913 2.168196 4.368056 1.105311 7.187129 7.442644 6.622661 5.409095 6.344939 1.774635 1.800553 0.000000 6.997886 2.481630 4.620771 2.842198 4.358597 4.303561 5.468051 4.107566 5.197172 5.279470 3.062215 6.685108 1.098897 4.727318 3.516752 5.599011 6.461308 7.381108 6.805474 7.184431 0.000000 6.859097 2.478290 4.465362 2.750816 4.291127 4.423231 5.647428 3.991870 5.083492 5.188708 2.991929 6.600911 1.098728 4.592130 4.026957 6.067808 6.488423 7.067377 6.747267 7.309740 1.799172 0.000000 8.200538 2.417893 5.991083 3.995607 4.970166 5.837620 7.042441 5.355759 6.307734 6.125580 3.795438 7.421504 1.101245 6.103328 5.189426 7.269378 7.981107 8.043729 7.338757 8.099352 1.811551 1.812432 0.000000 C8H10BrN3S 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 0 250.0746999999999 AuxInfo=1/0/N:12,13,6,7,10,9,8,11,1,5,4,3,2/E:(3,4)/CRV:5.3,6.3,7.3,8.3,10.2,11.2/rA:23BrSNN2N2CCC3C3C3C3CCHHHHHHHHHH/rB:;;;;s3;s3s6;s3s4;s1s8;s5s9;s2s4s5;s10;s2;s6;s6;s7;s7;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8122548 0.3429625 0.2449834 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= 5151 NPrTT= 25263 LenC2= 4817 LenP2D= 16081. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 1.75D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -885.573614885742 -885.601947271858 -0.028332386116 -885.744242562919 -0.142295291061 -885.745747216519 -0.001504653600 -885.772564824971 -0.026817608453 -885.774839635709 -0.002274810737 -885.774997678981 -0.000158043272 -885.775038654459 -0.000040975478 -885.775041763160 -0.000003108701 -885.775041962262 -0.000000199102 -885.775042048712 -0.000000086450 -885.775042050552 -0.000000001840 -885.775042051005 -0.000000000454 -885.775042051011 -0.000000000005 -885.775042051020 -0.000000000010 -885.775042051 15 8.736283120161e+02 -3.738486522589e+03 1.147469789525e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=83050087. IVT= 96607 IEndB= 96607 NGot= 939524096 MDV= 858521930 LenX= 858521930 LenY= 858496208 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= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523703 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=82960509. 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= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 70 vectors produced by pass 0 Test12= 7.65D-15 1.39D-09 XBig12= 4.57D+02 1.23D+01. AX will form 70 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.65D-15 1.39D-09 XBig12= 1.44D+02 2.05D+00. 69 vectors produced by pass 2 Test12= 7.65D-15 1.39D-09 XBig12= 1.17D+00 1.73D-01. 69 vectors produced by pass 3 Test12= 7.65D-15 1.39D-09 XBig12= 5.66D-04 2.15D-03. 52 vectors produced by pass 4 Test12= 7.65D-15 1.39D-09 XBig12= 1.26D-07 6.84D-05. 9 vectors produced by pass 5 Test12= 7.65D-15 1.39D-09 XBig12= 1.29D-11 4.45D-07. 2 vectors produced by pass 6 Test12= 7.65D-15 1.39D-09 XBig12= 1.07D-15 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 340 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.059 -1.309 162.593 -0.715 -4.287 70.284 402.095 -21.674 307.821 3.714 -18.568 113.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1007.800S 2018-01-18T16:14:31.000+01:00 -88.09512 -14.04245 -14.01462 -14.00725 -10.00463 -9.99590 -9.97340 -9.96771 -9.95902 -9.95408 -9.91857 -9.89806 -7.69621 -5.71953 -5.71394 -5.70580 -0.94115 -0.91001 -0.82884 -0.78657 -0.73980 -0.70149 -0.68868 -0.64374 -0.61397 -0.58499 -0.55108 -0.54447 -0.49943 -0.48847 -0.46261 -0.41520 -0.40840 -0.40070 -0.38115 -0.37933 -0.36658 -0.35855 -0.35693 -0.34450 -0.33665 -0.32658 -0.31435 -0.29593 -0.28920 -0.26596 -0.25975 -0.25340 -0.21779 -0.20925 -0.19528 -0.07111 -0.06190 -0.05479 0.00428 0.02875 0.02923 0.04049 0.04315 0.04633 0.05796 0.07136 0.08922 0.10293 0.12024 0.13760 0.13935 0.14444 0.16264 0.16548 0.17329 0.18650 0.19632 0.19860 0.21041 0.21938 0.22796 0.24270 0.25130 0.25315 0.25895 0.26510 0.26795 0.27334 0.28248 0.28532 0.29325 0.30718 0.31906 0.33743 0.35591 0.36387 0.38451 0.38683 0.39052 0.39263 0.39703 0.40146 0.41831 0.42576 0.44543 0.45800 0.47264 0.49045 0.51202 0.53472 0.54460 0.55480 0.56910 0.58347 0.60861 0.61644 0.66837 0.69475 0.70684 0.72348 0.74302 0.75194 0.81646 0.83178 0.86088 0.86365 0.88896 0.89672 0.95409 0.96399 0.97895 1.02550 1.05891 1.06247 1.06954 1.07774 1.08801 1.10046 1.14489 1.18318 1.18820 1.22926 1.26831 1.36891 1.39815 1.52166 5.11979 5.12892 5.19950 7.42494 8.07651 22.33860 22.44279 22.46630 22.53773 22.54908 22.56369 22.63425 22.69431 31.48816 31.51791 31.56267 191.68586 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 Br S N N N C C C C C C C C H H H H H H H H H H 0.004668 0.267502 -0.126875 0.023941 0.005652 -0.401174 -0.412677 0.269207 -0.411153 0.268876 -0.440274 -0.778737 -0.825866 0.245548 0.253153 0.250542 0.254243 0.252356 0.261088 0.247631 0.269226 0.279947 0.243178 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br S N N N C C C C C C C C 0.004668 0.267502 -0.126875 0.023941 0.005652 0.097527 0.092107 0.269207 -0.411153 0.268876 -0.440274 -0.017662 -0.033515 0.00000 -4.35691086e-01 1.34577816e+00 4.73735435e-01 2.16059379e+02 -1.30865889e+00 1.62592695e+02 -7.14992418e-01 -4.28714067e+00 7.02838736e+01 -3.4632 -0.0013 -0.0010 -0.0005 3.1271 6.6189 44.4146 77.4849 84.7709 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 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