Gaussian 09 GINC-KIMIK2031 CBGUSER 000249189 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.04049999999984 0 1 AuxInfo=1/0/N:12,13,9,10,14,8,15,16,11,1,6,7,2,5,3,4/E:(1,2)(3,4)(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:25BrNN2N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s2;s8;s8;s2s3s4;s9;s10;s1s12s13;s3s5s6;s4s5s7;s2;s9;s10;s12;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17322.inp" -scrdir="/scratch/" chk=000249189.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 000249189 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 79 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 8 11 17 11 15 11 16 15 16 15 22 23 16 24 25 9 10 12 18 13 19 14 20 14 21 1.9089 1.4263 1.3942 1.0313 1.3907 1.3859 1.3764 1.3933 1.3886 1.3833 1.3757 1.0082 1.008 1.376 1.0079 1.0086 1.4157 1.4054 1.3931 1.0886 1.3958 1.0954 1.398 1.0917 1.3964 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 11 11 15 15 15 22 16 16 24 2 2 9 8 8 12 8 8 13 2 2 3 9 9 14 10 10 14 1 1 12 3 3 5 4 4 5 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 17 17 15 16 16 22 23 23 24 25 25 9 10 10 12 18 18 13 19 19 3 4 4 14 20 20 14 21 21 12 13 13 5 6 6 5 7 7 128.6446 116.5188 114.8285 115.4093 115.2399 114.7594 119.946 119.9892 118.7573 119.9959 119.8077 118.5719 115.7007 124.2583 120.0374 119.8879 120.7884 119.3236 119.6913 120.9818 119.3269 113.3082 122.1003 124.5911 119.4271 119.8336 120.7393 119.776 119.5298 120.6942 119.3258 119.494 121.1802 124.8487 117.6201 117.5178 125.1314 117.1249 117.7288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 11 11 17 17 8 8 17 17 15 15 11 11 16 16 11 11 16 16 15 15 22 22 23 23 24 24 25 25 2 2 10 10 2 2 9 9 8 8 18 18 8 8 19 19 9 9 20 20 10 10 21 21 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 8 8 8 8 11 11 11 11 11 11 15 15 11 11 16 16 15 15 16 16 15 15 15 15 16 16 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 9 10 9 10 3 4 3 4 2 4 5 6 2 3 5 7 3 6 4 7 3 5 3 5 4 5 4 5 12 18 12 18 13 19 13 19 14 20 14 20 14 21 14 21 1 13 1 13 1 12 1 12 -174.2352 6.4642 4.6734 -174.6272 -179.7258 0.4953 1.3502 -178.4287 -179.0781 0.6944 -1.3232 177.3068 -179.7032 0.5435 -1.3589 177.2001 0.6199 -178.0114 0.8135 -177.7375 173.8792 -7.3884 7.0956 -174.172 8.1107 -173.2208 173.3789 -7.9526 -179.4254 0.7192 -0.0931 -179.9485 179.4123 -0.6095 0.1402 -179.8815 -0.0018 -179.9547 179.8558 -0.0971 -0.0926 179.9702 179.9288 -0.0084 -179.9664 0.05 -0.014 -179.9975 -179.9862 -0.0026 -0.0497 179.9338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 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 25 25 25 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= 6441 NPrTT= 32988 LenC2= 5836 LenP2D= 19497. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 6.36D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00653 0.01518 0.01600 0.01761 0.01779 0.01834 0.01856 0.01868 0.01911 0.01928 0.01969 0.02007 0.02011 0.02014 0.02037 0.02105 0.02115 0.02126 0.02137 0.02142 0.02152 0.05046 0.14272 0.15993 0.16000 0.16000 0.16000 0.16000 0.16003 0.16011 0.16061 0.18154 0.21823 0.22084 0.23146 0.24279 0.24943 0.24995 0.25000 0.25000 0.25002 0.25074 0.27406 0.34031 0.34589 0.34692 0.34963 0.37267 0.40262 0.41187 0.42677 0.43520 0.44141 0.44580 0.45276 0.45690 0.46082 0.46232 0.46295 0.46318 0.46500 0.47500 0.47825 0.48196 0.48722 0.49830 0.50151 0.56008 0.60215 RFO step: Lambda=-4.13475182D-06. 1 2 3 0.00290259 0.00000345 0.00000000 0.00000689 0.00000667 0.00000667 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.71801 2.67123 2.61951 1.93496 2.60094 2.58895 2.58071 2.60561 2.59821 2.58601 2.59031 1.92046 1.92019 2.58953 1.92007 1.92055 2.68993 2.68650 2.66174 2.07306 2.66605 2.06194 2.66420 2.06618 2.66209 2.06727 2.29655 2.04136 1.94526 1.99630 1.98919 1.99008 2.07666 2.08129 2.12522 2.08319 2.07607 2.12390 2.04330 2.16082 2.07906 2.11039 2.09426 2.07854 2.09392 2.07206 2.11720 1.97509 2.11229 2.19581 2.07765 2.09823 2.10730 2.09345 2.08919 2.10055 2.08293 2.08836 2.11190 2.19391 2.04797 2.04130 2.20109 2.03658 2.04551 3.14016 -0.00219 -0.00682 3.13401 3.13300 -0.00788 -0.00343 3.13888 -3.14126 -0.00042 -0.00169 -3.13855 -3.14006 0.00234 -0.00254 -3.14068 0.00152 3.13840 0.00077 3.13889 -3.13989 0.00602 -0.00452 3.14139 -0.00506 3.13967 -3.13909 0.00564 3.13977 -0.00132 -0.00110 3.14099 -3.13959 0.00290 0.00123 -3.13946 0.00027 -3.14116 3.14137 -0.00006 -0.00054 3.14129 3.14013 -0.00123 3.14127 0.00045 -0.00049 -3.14131 -3.14113 -0.00031 0.00022 3.14105 -0.00004 0.00037 0.00026 -0.00018 0.00025 0.00016 0.00020 0.00022 0.00017 0.00007 0.00017 0.00015 0.00016 0.00026 0.00016 0.00016 0.00011 0.00003 0.00000 0.00004 0.00016 -0.00016 0.00020 0.00011 0.00018 0.00009 0.00060 -0.00040 -0.00020 0.00015 0.00023 0.00005 0.00011 0.00005 -0.00015 0.00006 0.00010 -0.00016 -0.00045 0.00047 -0.00002 0.00005 0.00001 -0.00006 -0.00001 0.00010 -0.00010 -0.00013 0.00041 -0.00029 0.00006 -0.00006 0.00000 0.00006 -0.00005 -0.00001 0.00009 0.00005 -0.00014 -0.00003 0.00001 0.00002 -0.00011 0.00012 0.00000 -0.00003 -0.00004 0.00001 0.00000 0.00008 -0.00001 0.00005 -0.00004 -0.00009 0.00000 0.00007 -0.00014 0.00002 -0.00008 0.00009 -0.00008 -0.00006 0.00016 -0.00003 0.00015 0.00007 -0.00012 0.00011 -0.00009 0.00008 -0.00008 0.00004 -0.00012 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00022 -0.00060 0.00012 0.00002 -0.00005 -0.00010 0.00004 0.00000 0.00002 -0.00015 0.00024 0.00012 0.00014 0.00028 0.00013 0.00012 0.00010 0.00028 -0.00010 0.00019 0.00012 -0.00008 0.00017 0.00007 -0.00008 0.00010 0.00090 -0.00039 -0.00052 0.00020 0.00036 0.00026 -0.00017 -0.00016 0.00027 -0.00014 -0.00016 0.00023 -0.00006 0.00013 -0.00007 0.00017 0.00000 -0.00017 0.00001 -0.00017 0.00017 0.00008 0.00024 -0.00032 -0.00027 0.00011 0.00016 -0.00019 -0.00001 0.00020 -0.00023 -0.00012 0.00035 -0.00016 0.00019 -0.00003 -0.00035 0.00025 0.00009 0.00305 0.00323 0.00241 0.00259 0.00004 -0.00156 0.00065 -0.00095 -0.00165 0.00004 0.00166 -0.00235 0.00015 -0.00167 0.00192 -0.00158 -0.00145 0.00255 -0.00049 0.00303 -0.00077 -0.00442 0.00358 -0.00008 0.00466 0.00147 -0.00099 -0.00417 0.00053 0.00087 0.00035 0.00069 -0.00052 -0.00110 -0.00033 -0.00092 -0.00005 0.00001 -0.00038 -0.00032 0.00000 0.00037 0.00060 0.00097 -0.00031 -0.00029 -0.00037 -0.00035 0.00033 0.00031 -0.00004 -0.00005 -0.00048 0.00144 0.00009 -0.00037 0.00058 0.00037 0.00015 0.00031 0.00030 0.00036 -0.00002 0.00013 0.00012 0.00007 0.00013 0.00015 0.00011 -0.00049 0.00011 -0.00016 0.00017 -0.00020 0.00022 0.00017 0.00048 0.00009 0.00007 -0.00066 0.00060 0.00006 0.00014 -0.00019 0.00083 0.00050 -0.00133 0.00053 0.00079 -0.00133 -0.00099 0.00087 0.00012 -0.00023 0.00018 0.00005 -0.00008 0.00092 -0.00083 -0.00019 0.00042 -0.00023 0.00063 -0.00043 -0.00020 0.00054 -0.00027 -0.00027 0.00061 0.00037 -0.00098 0.00010 -0.00022 0.00012 0.00012 -0.00003 -0.00009 -0.00366 -0.00392 -0.00149 -0.00176 0.00227 0.00203 0.00019 -0.00004 0.00019 0.00043 -0.00077 -0.00127 0.00030 0.00003 -0.00025 -0.00039 0.00058 0.00108 -0.00003 0.00011 0.00057 0.00011 0.00036 -0.00010 -0.00137 -0.00149 0.00004 -0.00009 -0.00010 -0.00086 0.00016 -0.00061 0.00016 -0.00004 -0.00011 -0.00032 -0.00026 -0.00034 0.00050 0.00041 0.00017 -0.00041 0.00039 -0.00019 0.00072 0.00033 0.00080 0.00041 -0.00068 -0.00029 -0.00010 0.00030 -0.00026 0.00083 0.00021 -0.00035 0.00054 0.00027 0.00020 0.00032 0.00032 0.00021 0.00022 0.00025 0.00026 0.00035 0.00027 0.00027 0.00021 -0.00022 0.00001 0.00003 0.00029 -0.00029 0.00040 0.00024 0.00039 0.00018 0.00097 -0.00105 0.00008 0.00026 0.00050 0.00007 0.00069 0.00037 -0.00104 0.00043 0.00066 -0.00106 -0.00106 0.00100 0.00005 -0.00005 0.00018 -0.00012 -0.00007 0.00074 -0.00067 -0.00011 0.00065 -0.00055 0.00036 -0.00032 -0.00004 0.00035 -0.00028 -0.00007 0.00038 0.00025 -0.00063 -0.00005 -0.00003 0.00009 -0.00023 0.00022 0.00001 -0.00060 -0.00069 0.00092 0.00083 0.00230 0.00047 0.00085 -0.00099 -0.00146 0.00047 0.00090 -0.00362 0.00044 -0.00163 0.00167 -0.00197 -0.00087 0.00363 -0.00052 0.00314 -0.00020 -0.00431 0.00394 -0.00018 0.00329 -0.00002 -0.00095 -0.00426 0.00043 0.00000 0.00051 0.00009 -0.00035 -0.00115 -0.00044 -0.00124 -0.00031 -0.00033 0.00011 0.00009 0.00018 -0.00004 0.00099 0.00078 0.00041 0.00003 0.00044 0.00006 -0.00035 0.00003 -0.00013 0.00025 3.71775 2.67207 2.61972 1.93461 2.60148 2.58922 2.58091 2.60593 2.59853 2.58622 2.59053 1.92071 1.92045 2.58988 1.92033 1.92082 2.69014 2.68629 2.66175 2.07310 2.66634 2.06165 2.66460 2.06642 2.66249 2.06745 2.29752 2.04032 1.94534 1.99656 1.98970 1.99014 2.07735 2.08166 2.12418 2.08361 2.07673 2.12284 2.04225 2.16182 2.07911 2.11033 2.09444 2.07841 2.09385 2.07280 2.11654 1.97498 2.11294 2.19526 2.07801 2.09791 2.10726 2.09380 2.08891 2.10048 2.08331 2.08861 2.11127 2.19386 2.04794 2.04139 2.20086 2.03680 2.04552 3.13956 -0.00288 -0.00590 3.13485 3.13530 -0.00741 -0.00258 3.13789 3.14046 0.00005 -0.00079 3.14102 -3.13962 0.00071 -0.00088 3.14054 0.00065 -3.14116 0.00025 -3.14116 -3.14008 0.00171 -0.00058 3.14121 -0.00177 3.13966 -3.14004 0.00139 3.14020 -0.00132 -0.00059 3.14107 -3.13994 0.00176 0.00079 -3.14070 -0.00004 -3.14149 3.14148 0.00003 -0.00036 3.14125 3.14112 -0.00045 -3.14150 0.00048 -0.00005 -3.14125 -3.14148 -0.00028 0.00009 3.14129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000596 0.000146 0.008711 0.002901 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.565098e-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 R25 R26 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 8 11 17 11 15 11 16 15 16 15 22 23 16 24 25 9 10 12 18 13 19 14 20 14 21 1.9675 1.4136 1.3862 1.0239 1.3764 1.37 1.3657 1.3788 1.3749 1.3685 1.3707 1.0163 1.0161 1.3703 1.0161 1.0163 1.4234 1.4216 1.4085 1.097 1.4108 1.0911 1.4098 1.0934 1.4087 1.094 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 8 8 11 11 11 15 15 15 22 16 16 24 2 2 9 8 8 12 8 8 13 2 2 3 9 9 14 10 10 14 1 1 12 3 3 5 4 4 5 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 17 17 15 16 16 22 23 23 24 25 25 9 10 10 12 18 18 13 19 19 3 4 4 14 20 20 14 21 21 12 13 13 5 6 6 5 7 7 131.5828 116.9615 111.4551 114.3794 113.9724 114.0229 118.9839 119.2493 121.7659 119.3577 118.9502 121.6906 117.0727 123.8059 119.1214 120.9162 119.9924 119.0914 119.973 118.7201 121.3069 113.1643 121.0253 125.8104 119.0406 120.2199 120.7395 119.9457 119.7017 120.3526 119.343 119.654 121.003 125.7018 117.3398 116.9579 126.1129 116.6875 117.1993 -DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 11 11 17 17 8 8 17 17 15 15 11 11 16 16 11 11 16 16 15 15 22 22 23 23 24 24 25 25 2 2 10 10 2 2 9 9 8 8 18 18 8 8 19 19 9 9 20 20 10 10 21 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 8 8 8 8 11 11 11 11 11 11 15 15 11 11 16 16 15 15 16 16 15 15 15 15 16 16 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 9 10 9 10 3 4 3 4 2 4 5 6 2 3 5 7 3 6 4 7 3 5 3 5 4 5 4 5 12 18 12 18 13 19 13 19 14 20 14 20 14 21 14 21 1 13 1 13 1 12 1 179.9182 -0.1252 -0.3908 179.5658 179.5077 -0.4515 -0.1964 179.8444 180.0189 -0.0242 -0.0968 180.1745 -179.9122 0.1341 -0.1456 180.0525 0.0873 -180.1831 0.0443 -180.1547 -179.9024 0.3448 -0.2588 179.9884 -0.29 179.8899 -179.8566 0.3234 179.8955 -0.0759 -0.0633 179.9654 -179.8851 0.1664 0.0707 -179.8778 0.0154 -179.9752 179.987 -0.0036 -0.0311 179.9824 179.916 -0.0705 -180.0185 0.0256 -0.0279 -179.9838 -179.9736 -0.0178 0.0128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.04049999999984 AuxInfo=1/0/N:12,13,9,10,14,8,15,16,11,1,6,7,2,5,3,4/E:(1,2)(3,4)(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:25BrNN2N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s2;s8;s8;s2s3s4;s9;s10;s1s12s13;s3s5s6;s4s5s7;s2;s9;s10;s12;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.117392 0.000000 8.388476 2.326452 0.000000 7.078302 2.424434 2.449864 0.000000 9.533682 4.170008 2.459319 2.464290 0.000000 10.717277 4.688158 2.362353 4.144350 2.363465 0.000000 8.710196 4.783195 4.137680 2.362781 2.361767 4.723440 0.000000 4.694314 1.426268 3.708910 3.016811 5.227648 6.059817 5.269369 0.000000 4.169571 2.406170 4.696741 4.407739 6.510963 7.044986 6.680903 1.415676 0.000000 4.175113 2.503199 4.452103 2.912396 5.362409 6.682304 4.771938 1.405372 2.443564 0.000000 7.126070 1.394245 1.390700 1.376380 2.778650 3.603986 3.590914 2.542014 3.748398 3.091531 0.000000 2.865701 3.695814 6.018514 5.380071 7.655123 8.377320 7.499411 2.431130 1.393109 2.813361 4.956042 0.000000 2.866789 3.758516 5.830759 4.246929 6.709996 8.076924 5.870334 2.422123 2.805426 1.395817 4.481554 2.434225 0.000000 1.908912 4.208868 6.483128 5.302971 7.729032 8.818872 7.142024 2.785403 2.410131 2.415374 5.238841 1.397959 1.396374 0.000000 9.465886 3.584459 1.385854 2.769321 1.388646 1.375654 3.595722 4.875689 5.987143 5.371304 2.347037 7.262074 6.766040 7.584332 0.000000 8.388895 3.648538 2.762444 1.393279 1.383256 3.592745 1.375988 4.401123 5.779091 4.250529 2.339035 6.773207 5.532183 6.657997 2.334668 0.000000 6.591618 1.031312 2.402062 3.311245 4.652925 4.650608 5.626178 2.100324 2.526994 3.392057 2.053066 3.917347 4.521231 4.717359 3.782741 4.391501 0.000000 5.012821 2.614990 4.663848 4.927618 6.762257 6.924058 7.275099 2.183316 1.088597 3.434129 4.002084 2.147374 3.893994 3.394526 6.028273 6.230547 2.283200 0.000000 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-2.5603 0.9350 -0.1801 -3.2966 16.1009 -12.8043 -2.5603 0.9350 -0.1801 333.9464 -8.1347 0.9844 84.1351 52.6282 2.9085 54.6887 7.8937 -2.4579 7.8447 -7004.0476 -793.8948 -126.1683 81.3065 31.2536 -181.5498 26.2444 -6.8339 31.7273 -1169.4860 -1338.4741 -223.0894 12.1357 -2.9208 -24.5329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.04049999999984 AuxInfo=1/0/N:12,13,9,10,14,8,15,16,11,1,6,7,2,5,3,4/E:(1,2)(3,4)(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:25BrNN2N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s2;s8;s8;s2s3s4;s9;s10;s1s12s13;s3s5s6;s4s5s7;s2;s9;s10;s12;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.203180 0.000000 8.469894 2.305839 0.000000 7.208458 2.395402 2.441095 0.000000 9.644071 4.127779 2.442499 2.449084 0.000000 10.784455 4.646854 2.341110 4.115245 2.340524 0.000000 8.858444 4.731445 4.105270 2.340113 2.337679 4.676507 0.000000 4.791759 1.413556 3.688865 3.030367 5.214022 6.020844 5.270284 0.000000 4.246355 2.419890 4.677133 4.431249 6.501410 7.004172 6.692522 1.423449 0.000000 4.257240 2.501070 4.468076 2.953233 5.387300 6.682597 4.808095 1.421636 2.452937 0.000000 7.240356 1.386187 1.376360 1.365655 2.743926 3.563713 3.551031 2.553555 3.768134 3.127879 0.000000 2.928685 3.724672 6.021854 5.434506 7.677607 8.360381 7.552684 2.463820 1.408530 2.839184 4.999785 0.000000 2.932249 3.772184 5.858127 4.310224 6.757930 8.091454 5.944089 2.452645 2.819287 1.410813 4.532478 2.453181 0.000000 1.967485 4.235958 6.504987 5.370914 7.773851 8.824983 7.218889 2.824275 2.428893 2.441118 5.293517 1.409836 1.408719 0.000000 9.544979 3.542296 1.370015 2.744513 1.374914 1.370736 3.556601 4.844603 5.957546 5.378073 2.308245 7.258482 6.788794 7.601471 0.000000 8.518003 3.600408 2.734964 1.378829 1.368459 3.553776 1.370320 4.397016 5.782494 4.284457 2.301369 6.812919 5.594489 6.719780 2.301087 0.000000 6.688350 1.023937 2.323237 3.253074 4.561079 4.555310 5.538538 2.087836 2.550456 3.392166 2.002072 3.956593 4.540444 4.753574 3.687685 4.302301 0.000000 5.094060 2.633311 4.626829 4.940938 6.734157 6.861673 7.270848 2.188801 1.097018 3.449681 4.011127 2.165630 3.916283 3.420344 5.980394 6.217521 2.312786 0.000000 5.118604 2.741092 4.220833 2.221213 4.653888 6.245210 3.782447 2.168504 3.435771 1.091132 2.847470 3.930176 2.186494 3.438422 4.887940 3.429682 3.750285 4.343971 0.000000 3.033586 4.593984 6.843689 6.468927 8.646723 9.160282 8.625910 3.453788 2.174788 3.932560 5.929121 1.093376 3.445267 2.181495 8.132194 7.843436 4.642114 2.492260 5.023538 0.000000 3.033211 4.666308 6.592045 4.740691 7.163133 8.727190 5.998357 3.442671 3.913235 2.171761 5.225846 3.443352 1.093951 2.176851 7.383554 5.897753 5.512367 5.010223 2.519889 4.348305 0.000000 11.608799 5.549848 3.262980 4.692403 2.509154 1.016262 4.767453 6.889833 7.939706 7.435574 4.369631 9.274346 8.845474 9.662769 2.064394 3.862349 5.533723 7.845404 6.892903 10.106485 9.405925 0.000000 10.930024 4.726947 2.518200 4.696441 3.265513 1.016120 5.574275 6.138899 6.950273 6.986206 3.879628 8.344952 8.373608 8.962696 2.067007 4.364363 4.413104 6.650145 6.694728 9.052906 9.105047 1.775544 0.000000 8.214546 4.839242 4.685129 2.511720 3.262085 5.573521 1.016056 5.101859 6.513228 4.382671 3.862129 7.208431 5.357594 6.701980 4.365617 2.067692 5.752366 7.221080 3.299681 8.299056 5.262550 5.740046 6.422723 0.000000 9.860262 5.621653 4.685137 3.264615 2.509284 4.770352 1.016312 6.250769 7.669208 5.824190 4.361021 8.559797 6.952625 8.234401 3.868771 2.063713 6.363070 8.204010 4.797086 9.629216 6.971191 4.642269 5.743400 1.774882 0.000000 1.3334825 0.1281363 0.1169035 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6441 NPrTT= 32988 LenC2= 5826 LenP2D= 19484. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 6.78D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -689.146778005408 -689.188128166148 -0.041350160740 -689.400222547474 -0.212094381325 -689.397125136538 0.003097410936 -689.417751731800 -0.020626595262 -689.419499084759 -0.001747352959 -689.419588129189 -0.000089044430 -689.419598894525 -0.000010765336 -689.419600946296 -0.000002051771 -689.419601047483 -0.000000101186 -689.419601064476 -0.000000016993 -689.419601065549 -0.000000001073 -689.419601065718 -0.000000000169 -689.419601065712 0.000000000006 -689.419601066 14 6.774144828674e+02 -3.536662490358e+03 1.202086741690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=132806886. IVT= 116871 IEndB= 116871 NGot= 939524096 MDV= 809633121 LenX= 809633121 LenY= 809600639 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.49463186e+00 1.65252612e-01 -2.07828278e-02 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 35 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.020550504 -0.006126627 0.000053502 -0.000474459 -0.010685581 0.000190431 0.003537142 -0.004951877 -0.000332084 0.003991844 0.000022299 0.000995274 -0.005294320 0.000853681 0.000095539 -0.006581991 -0.005001289 0.003432825 -0.000417637 0.008644081 -0.003790716 0.016722013 0.015020935 -0.000729956 0.003427127 -0.001179511 0.000340744 0.009155602 -0.012677018 0.002196824 0.016732165 0.003235243 -0.000076210 -0.007888594 0.008599331 -0.001129702 -0.003280668 -0.007089084 0.000721603 0.002295353 0.000024507 -0.000066118 -0.015588621 -0.007518492 -0.002009890 -0.000593397 0.017829316 0.001659903 0.004074020 -0.008421192 0.000184795 0.002014083 0.004803150 -0.000600015 0.000272902 0.005826340 -0.001373477 -0.001618308 0.000487592 -0.000119673 -0.000911591 -0.001113773 0.000243020 0.005811048 -0.007228242 -0.000621299 -0.004623403 0.008061015 -0.000978849 -0.009264731 -0.001583123 0.000791809 0.009054924 0.000168320 0.000921720 0.020550504 0.006547966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -689.425764582463 -689.425835725508 -0.000071143045 -689.425835048752 0.000000676756 -689.425836198046 -0.000001149295 -689.425836276740 -0.000000078693 -689.425836287670 -0.000000010931 -689.425836287978 -0.000000000308 -689.425836288049 -0.000000000070 -689.425836288055 -0.000000000006 -689.425836288 9 6.774139046944e+02 -3.536297249730e+03 1.201840868101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=132806886. IVT= 116871 IEndB= 116871 NGot= 939524096 MDV= 809633121 LenX= 809633121 LenY= 809600639 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.043973 -14.024102 -14.022523 -13.996000 -13.994237 -13.993144 -10.014412 -10.013529 -10.013058 -9.962392 -9.955503 -9.920823 -9.918897 -9.917422 -9.906196 -0.954223 -0.895565 -0.879081 -0.834283 -0.800367 -0.791749 -0.786931 -0.740533 -0.688887 -0.675028 -0.613456 -0.607074 -0.569378 -0.555548 -0.536617 -0.515966 -0.491331 -0.488492 -0.444761 -0.438473 -0.428054 -0.424558 -0.418192 -0.403880 -0.395015 -0.385470 -0.368451 -0.338800 -0.333051 -0.332522 -0.321298 -0.306836 -0.285730 -0.249429 -0.243602 -0.236177 -0.220251 -0.218320 -0.215476 -0.214267 -0.187858 -0.057305 -0.047735 -0.041327 -0.035830 -0.013844 0.046590 0.056381 0.060465 0.062617 0.063705 0.069762 0.081518 0.096877 0.101050 0.108022 0.111644 0.146683 0.148871 0.158520 0.169881 0.171069 0.179020 0.184944 0.213720 0.222726 0.228956 0.233979 0.249325 0.265403 0.268024 0.280732 0.281042 0.287253 0.299392 0.315731 0.322777 0.334971 0.337029 0.340152 0.347630 0.350658 0.352753 0.362101 0.370310 0.372121 0.387708 0.392398 0.396968 0.402988 0.412110 0.422941 0.425294 0.427269 0.429710 0.447177 0.465707 0.473795 0.479624 0.483864 0.486023 0.507955 0.533187 0.534457 0.543607 0.567339 0.570553 0.592162 0.602200 0.611409 0.636022 0.639432 0.646712 0.665698 0.698511 0.723126 0.730746 0.739782 0.750511 0.779964 0.800637 0.818995 0.847518 0.856270 0.874470 0.907507 0.916134 0.923640 0.931211 0.943223 0.970829 0.993353 1.002403 1.035344 1.051194 1.091510 1.121916 1.180865 1.241976 1.275349 1.283433 1.339306 1.362855 1.371167 1.432676 1.456893 1.473032 1.511346 7.468956 22.277826 22.415080 22.447700 22.453313 22.530612 22.564769 22.620261 22.686925 22.768243 31.444413 31.453559 31.480111 31.518988 31.537353 31.559487 22.044439 22.045736 22.045805 22.045319 22.045649 22.045906 15.957934 15.957429 15.958098 15.957106 15.957392 15.955125 15.954782 15.954849 15.954134 1.807240 1.920405 1.950234 1.939081 1.903491 2.004363 1.684125 0.988068 1.606054 1.576721 1.755362 1.813549 1.467746 1.590610 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2.745660 3.079238 3.183346 2.723997 2.768949 2.842643 2.819337 2.798429 2.851958 2.794132 2.635033 2.602244 2.557910 2.804737 3.496619 2.765231 3.612049 3.698003 2.891756 3.588728 3.663377 3.895108 3.755020 3.355897 57.404518 57.394254 57.398176 57.398891 57.402725 57.407464 57.390865 57.396262 57.382141 80.071315 80.073705 80.073113 80.075288 80.071063 80.070808 6.774139046944D+02 PT1032.400S Sat Feb 3 22:58:37 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br N N N N N N C C C C C C C C C H H H H H H H H H 0.007206 -0.433977 -0.172151 -0.176199 -0.143025 -0.580395 -0.578687 0.465317 -0.452994 -0.301342 0.113410 -0.151282 -0.175546 -0.255728 0.053303 0.088926 0.330402 0.235752 0.312932 0.248136 0.245529 0.330817 0.330077 0.327572 0.331946 0.00000 -13.99314 -10.01441 -10.01353 -10.01306 -9.96239 -9.95550 -9.92082 -9.91890 -9.91742 -9.90620 -0.95422 -0.89557 -0.87908 -0.83428 -0.80037 -0.79175 -0.78693 -0.74053 -0.68889 -0.67503 -0.61346 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-0.00692 -0.32181 -0.04030 -0.00134 -0.13384 -0.00136 0.15004 -0.16191 -0.06169 0.03481 0.00343 -0.06225 0.03841 -0.31053 0.00012 0.04993 0.00263 -0.17917 -0.00441 -0.15895 0.00112 -0.03842 -0.24207 -0.09244 0.00915 0.00474 -0.15735 0.04305 -0.01583 -0.22631 0.00568 -0.10839 -0.90741 -0.00976 0.02108 -0.42236 0.45496 -0.82944 -1.66310 -0.21279 0.40403 -0.78150 0.25916 0.50660 1.24299 -0.02382 -0.99071 -0.38391 -0.63212 -0.42335 0.42511 -0.17617 -0.10316 -0.21945 -0.18699 -0.03693 -0.61368 -0.09424 -0.11756 -0.60880 -0.02650 0.16842 0.05414 -0.42805 -0.22246 0.34438 -0.04822 -0.01885 -0.01379 0.05806 0.00393 -0.00254 0.00863 0.00818 0.00398 -0.01338 -0.01309 0.00029 -0.00472 -0.00119 0.00634 0.02440 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21355 0.78304 0.96621 1.33734 1.35691 0.20859 0.51687 0.56224 0.00948 0.02952 0.02284 1.15908 0.83119 0.82103 0.73989 0.96441 0.99524 1.17815 0.08142 0.18836 0.46293 1.15965 0.83045 0.87586 0.72785 0.89949 1.10378 0.95894 -0.06127 0.32989 0.34180 1.15963 0.83044 0.87558 0.72908 1.03969 0.97044 0.95804 0.18967 0.06757 0.34345 1.15966 0.83047 0.87904 0.71612 1.07149 0.93262 0.95702 0.25023 0.00622 0.33506 1.15906 0.83135 0.82363 0.71965 0.97099 0.98822 1.19764 0.18279 0.18573 0.52987 1.15907 0.83134 0.82403 0.71959 1.00368 0.95654 1.19635 0.18688 0.18188 0.52817 1.17438 0.81413 0.76538 0.31110 0.82408 0.94407 0.80526 -0.08531 -0.20294 0.19616 1.17434 0.81411 0.74808 0.54979 0.90804 0.92198 0.79696 0.09448 0.17158 0.26417 1.17435 0.81406 0.75358 0.54244 0.94165 0.91673 0.76871 0.05133 0.11391 0.23800 1.17439 0.81431 0.78310 0.22386 0.86739 0.88414 0.79078 0.03008 0.13894 0.18836 1.17439 0.81411 0.75614 0.51195 0.92992 0.91484 0.76987 0.03651 0.02388 0.22345 1.17439 0.81406 0.75471 0.53440 0.90704 0.94196 0.76457 -0.08726 0.13906 0.23008 1.17451 0.81404 0.74626 0.66447 0.76248 0.92805 0.83782 -0.00889 0.04341 0.27401 1.17445 0.81430 0.78598 0.21356 0.87425 0.88028 0.77301 0.09201 0.15246 0.18588 1.17445 0.81428 0.78783 0.20214 0.88814 0.86845 0.77070 0.22172 0.00126 0.18479 0.48998 0.18087 0.51471 0.25518 0.50427 0.18238 0.51275 0.23893 0.51275 0.24343 0.48808 0.17796 0.48842 0.17894 0.48864 0.18061 0.48807 0.17718 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br N N N N N N C C C C C C C C C H H H H H H H H H -0.006587 -0.421700 -0.166440 -0.163612 -0.137930 -0.588918 -0.587528 0.453691 -0.443524 -0.314755 0.104639 -0.155056 -0.173004 -0.236173 0.053815 0.086244 0.329153 0.230104 0.313344 0.248317 0.243819 0.333961 0.332641 0.330749 0.334751 0.00000 1.66141552e+00 1.82050284e-01 -3.11289687e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2229 0.4627 -0.0079 4.2482 -100.2659 -80.0413 -108.4379 -2.7034 0.0711 -1.6656 -4.0176 16.2071 -12.1895 -2.7034 0.0711 -1.6656 346.9249 -6.3205 1.4067 84.9605 49.6758 -1.7600 58.6085 7.4474 2.2837 -1.9264 -7212.3461 -795.1103 -124.1007 64.8918 -20.4028 -166.2448 6.0999 -11.0529 30.2052 -1191.5193 -1365.0852 -220.1305 -10.9818 3.1915 -21.5975 0 -689.4258363 6.997E-9 1.61E-4 -2.9869527,12.0495462,-9.0625934,-2.0099179,0.0528732,-1.2383403 C01 [X(C9H9Br1N6)] 1.6614155 0.1820503 -0.0031129 @ 0.000035821 0.000006418 -0.000011177 0.000203777 0.000299851 -0.000048942 0.000093029 0.000065778 -0.000066696 0.000225254 0.000066062 0.000195391 0.000013857 -0.000086261 -0.000011104 -0.000128812 -0.000161537 -0.000258503 0.000053335 0.000133621 0.000213118 -0.000233646 -0.000278988 0.000110442 0.000040986 0.000139726 -0.000040597 0.000193266 0.000006522 0.000026711 -0.000355195 0.000073122 -0.000209184 0.000213529 0.000074065 -0.000013502 0.000049898 0.000009053 -0.000001792 -0.000390923 -0.000110450 0.000008755 0.000040933 0.000109248 0.000611705 0.000026386 -0.000114057 -0.000495955 -0.000120399 -0.000164395 0.000008099 -0.000020232 0.000052440 0.000000724 -0.000183810 0.000037853 -0.000052551 -0.000053639 0.000102055 0.000003767 -0.000007703 -0.000089031 0.000014102 0.000196076 0.000049557 0.000028421 0.000089359 0.000162891 0.000007750 -0.000069392 -0.000186268 0.000011121 0.000088249 -0.000197275 -0.000030104 272.04049999999984 AuxInfo=1/0/N:12,13,9,10,14,8,15,16,11,1,6,7,2,5,3,4/E:(1,2)(3,4)(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:25BrNN2N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s2;s8;s8;s2s3s4;s9;s10;s1s12s13;s3s5s6;s4s5s7;s2;s9;s10;s12;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000249189 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H9BrN6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.04049999999984 0 1 AuxInfo=1/0/N:12,13,9,10,14,8,15,16,11,1,6,7,2,5,3,4/E:(1,2)(3,4)(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:25BrNN2N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s2;s8;s8;s2s3s4;s9;s10;s1s12s13;s3s5s6;s4s5s7;s2;s9;s10;s12;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17774.inp" -scrdir="/scratch/" chk=000249189-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 000249189 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 79 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000645 0.000165 0.034100 0.010768 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.634006e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 967.6165924180 179 415 179 56 56 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.04049999999984 AuxInfo=1/0/N:12,13,9,10,14,8,15,16,11,1,6,7,2,5,3,4/E:(1,2)(3,4)(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:25BrNN2N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s2;s8;s8;s2s3s4;s9;s10;s1s12s13;s3s5s6;s4s5s7;s2;s9;s10;s12;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.203181 0.000000 8.469895 2.305839 0.000000 7.208458 2.395402 2.441096 0.000000 9.644072 4.127780 2.442499 2.449084 0.000000 10.784455 4.646854 2.341109 4.115246 2.340524 0.000000 8.858445 4.731446 4.105271 2.340113 2.337680 4.676508 0.000000 4.791759 1.413557 3.688865 3.030368 5.214023 6.020845 5.270285 0.000000 4.246355 2.419890 4.677133 4.431249 6.501410 7.004172 6.692522 1.423449 0.000000 4.257240 2.501070 4.468076 2.953233 5.387300 6.682596 4.808096 1.421635 2.452937 0.000000 7.240357 1.386188 1.376361 1.365655 2.743926 3.563714 3.551032 2.553556 3.768133 3.127879 0.000000 2.928686 3.724672 6.021854 5.434506 7.677607 8.360380 7.552685 2.463819 1.408530 2.839184 4.999785 0.000000 2.932249 3.772184 5.858127 4.310223 6.757930 8.091454 5.944090 2.452645 2.819288 1.410814 4.532478 2.453182 0.000000 1.967486 4.235957 6.504987 5.370913 7.773851 8.824982 7.218889 2.824274 2.428894 2.441118 5.293516 1.409836 1.408719 0.000000 9.544979 3.542296 1.370014 2.744513 1.374913 1.370736 3.556601 4.844604 5.957545 5.378072 2.308245 7.258482 6.788794 7.601470 0.000000 8.518004 3.600409 2.734964 1.378829 1.368459 3.553776 1.370321 4.397017 5.782495 4.284457 2.301369 6.812920 5.594489 6.719780 2.301087 0.000000 6.688350 1.023936 2.323238 3.253074 4.561079 4.555310 5.538538 2.087836 2.550455 3.392165 2.002072 3.956593 4.540444 4.753573 3.687685 4.302301 0.000000 5.094061 2.633311 4.626829 4.940937 6.734157 6.861672 7.270849 2.188801 1.097018 3.449681 4.011127 2.165630 3.916283 3.420344 5.980393 6.217522 2.312786 0.000000 5.118604 2.741092 4.220833 2.221212 4.653888 6.245210 3.782447 2.168504 3.435772 1.091132 2.847470 3.930176 2.186494 3.438422 4.887939 3.429682 3.750284 4.343971 0.000000 3.033586 4.593984 6.843689 6.468927 8.646724 9.160282 8.625910 3.453788 2.174788 3.932559 5.929121 1.093375 3.445267 2.181494 8.132195 7.843436 4.642114 2.492261 5.023538 0.000000 3.033212 4.666309 6.592046 4.740691 7.163133 8.727190 5.998358 3.442671 3.913236 2.171762 5.225846 3.443353 1.093951 2.176852 7.383554 5.897754 5.512367 5.010223 2.519890 4.348306 0.000000 11.608800 5.549849 3.262980 4.692404 2.509154 1.016262 4.767454 6.889834 7.939706 7.435574 4.369631 9.274346 8.845475 9.662769 2.064394 3.862349 5.533723 7.845404 6.892903 10.106486 9.405925 0.000000 10.930024 4.726947 2.518199 4.696442 3.265513 1.016119 5.574275 6.138900 6.950273 6.986206 3.879628 8.344952 8.373608 8.962696 2.067007 4.364363 4.413105 6.650146 6.694728 9.052906 9.105048 1.775544 0.000000 8.214546 4.839242 4.685129 2.511720 3.262086 5.573521 1.016056 5.101860 6.513228 4.382671 3.862129 7.208432 5.357594 6.701980 4.365617 2.067692 5.752365 7.221080 3.299681 8.299056 5.262550 5.740047 6.422723 0.000000 9.860262 5.621653 4.685137 3.264615 2.509285 4.770352 1.016311 6.250769 7.669208 5.824189 4.361020 8.559797 6.952625 8.234401 3.868771 2.063713 6.363070 8.204010 4.797085 9.629216 6.971190 4.642270 5.743400 1.774882 0.000000 C9H9BrN6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.04049999999984 AuxInfo=1/0/N:12,13,9,10,14,8,15,16,11,1,6,7,2,5,3,4/E:(1,2)(3,4)(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:25BrNN2N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s2;s8;s8;s2s3s4;s9;s10;s1s12s13;s3s5s6;s4s5s7;s2;s9;s10;s12;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3334822 0.1281362 0.1169035 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= 6441 NPrTT= 32988 LenC2= 5826 LenP2D= 19484. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 6.78D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -689.162809875219 -689.204662317516 -0.041852442297 -689.408842218163 -0.204179900647 -689.402755504532 0.006086713631 -689.424392229165 -0.021636724633 -689.425755509411 -0.001363280245 -689.425837264784 -0.000081755373 -689.425846133459 -0.000008868675 -689.425847839382 -0.000001705923 -689.425847938187 -0.000000098804 -689.425847951617 -0.000000013431 -689.425847953153 -0.000000001536 -689.425847953422 -0.000000000269 -689.425847953404 0.000000000018 -689.425847953 14 6.774139520638e+02 -3.536297252596e+03 1.201840860161e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=132807178. IVT= 117163 IEndB= 117163 NGot= 939524096 MDV= 809632829 LenX= 809632829 LenY= 809600347 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523663 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=132697736. 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 77 vectors produced by pass 0 Test12= 8.83D-15 1.28D-09 XBig12= 6.55D+02 1.96D+01. AX will form 77 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.83D-15 1.28D-09 XBig12= 1.08D+02 1.89D+00. 75 vectors produced by pass 2 Test12= 8.83D-15 1.28D-09 XBig12= 1.05D+00 2.37D-01. 75 vectors produced by pass 3 Test12= 8.83D-15 1.28D-09 XBig12= 1.58D-03 6.02D-03. 66 vectors produced by pass 4 Test12= 8.83D-15 1.28D-09 XBig12= 3.63D-07 5.81D-05. 16 vectors produced by pass 5 Test12= 8.83D-15 1.28D-09 XBig12= 4.00D-11 6.69D-07. 2 vectors produced by pass 6 Test12= 8.83D-15 1.28D-09 XBig12= 3.55D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 386 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.236 6.249 162.702 0.151 -0.095 59.262 502.410 20.565 347.250 0.365 -0.327 86.569 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1239.300S Sat Feb 3 23:03:55 2018 -14.04397 -14.02410 -14.02252 -13.99600 -13.99424 -13.99314 -10.01441 -10.01352 -10.01306 -9.96239 -9.95551 -9.92083 -9.91890 -9.91743 -9.90620 -0.95422 -0.89556 -0.87908 -0.83428 -0.80037 -0.79175 -0.78693 -0.74053 -0.68889 -0.67503 -0.61345 -0.60707 -0.56938 -0.55555 -0.53662 -0.51596 -0.49133 -0.48849 -0.44476 -0.43847 -0.42805 -0.42456 -0.41819 -0.40388 -0.39502 -0.38547 -0.36845 -0.33880 -0.33305 -0.33252 -0.32130 -0.30683 -0.28573 -0.24944 -0.24360 -0.23618 -0.22025 -0.21832 -0.21547 -0.21427 -0.18786 -0.05731 -0.04774 -0.04133 -0.03583 -0.01385 0.04660 0.05639 0.06046 0.06261 0.06371 0.06977 0.08153 0.09688 0.10105 0.10802 0.11165 0.14668 0.14887 0.15853 0.16988 0.17107 0.17902 0.18495 0.21372 0.22275 0.22897 0.23405 0.24933 0.26541 0.26803 0.28074 0.28103 0.28725 0.29939 0.31573 0.32278 0.33498 0.33704 0.34015 0.34764 0.35067 0.35275 0.36211 0.37032 0.37212 0.38772 0.39240 0.39697 0.40300 0.41215 0.42294 0.42529 0.42727 0.42971 0.44718 0.46573 0.47380 0.47963 0.48387 0.48602 0.50798 0.53318 0.53450 0.54361 0.56735 0.57055 0.59218 0.60220 0.61141 0.63602 0.63944 0.64672 0.66571 0.69851 0.72315 0.73075 0.73979 0.75052 0.77998 0.80063 0.81901 0.84751 0.85627 0.87448 0.90750 0.91614 0.92364 0.93121 0.94323 0.97082 0.99334 1.00241 1.03536 1.05120 1.09151 1.12192 1.18086 1.24198 1.27537 1.28343 1.33931 1.36287 1.37117 1.43269 1.45693 1.47303 1.51135 7.46892 22.27782 22.41509 22.44770 22.45332 22.53061 22.56477 22.62026 22.68692 22.76824 31.44442 31.45356 31.48012 31.51899 31.53736 31.55949 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br N N N N N N C C C C C C C C C H H H H H H H H H -0.006596 -0.421619 -0.166447 -0.163648 -0.137936 -0.588904 -0.587586 0.453624 -0.443536 -0.314752 0.104632 -0.155072 -0.173008 -0.236150 0.053840 0.086301 0.329140 0.230121 0.313346 0.248324 0.243827 0.333958 0.332642 0.330748 0.334751 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br N N N N N N C C C C C C C C C -0.006596 -0.092479 -0.166447 -0.163648 -0.137936 0.077696 0.077913 0.453624 -0.213415 -0.001406 0.104632 0.093252 0.070819 -0.236150 0.053840 0.086301 0.00000 -1.66756253e+00 -1.12739096e-01 1.05352144e-03 3.06235524e+02 6.24906671e+00 1.62702139e+02 1.51095311e-01 -9.53961421e-02 5.92618914e+01 -8.8077 -0.0006 -0.0005 0.0002 3.0384 4.2555 32.9118 45.8888 70.7727 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.8426 45.6769 70.7712 107.3488 184.1075 185.7237 189.8131 192.4452 214.6464 301.9019 313.6185 324.0259 378.3150 413.3215 465.6303 468.7133 477.5231 508.2655 536.9174 540.3278 555.4375 585.5924 623.7411 647.0333 657.5388 704.5220 710.9541 721.5430 729.6458 795.2773 816.3571 824.0988 847.5943 901.2379 936.1470 942.6549 989.3515 990.9159 1015.7468 1061.4034 1104.3606 1123.8428 1131.0121 1184.9132 1242.9952 1283.7278 1294.2833 1338.4798 1388.4550 1404.2201 1441.7576 1475.2234 1491.9826 1503.7686 1532.5976 1549.0576 1590.8078 1597.9660 1607.1723 1636.4540 3123.3670 3161.5692 3171.0282 3185.8219 3523.2016 3559.7558 3561.4954 3720.7123 3721.0577 7.2489 4.0163 7.6695 7.6585 6.4540 6.9625 7.6986 11.7878 5.9871 4.1993 3.1384 5.6155 6.0563 3.0306 1.1998 3.1159 1.2264 2.7278 1.0587 1.0425 8.1718 7.6043 7.0583 6.3371 1.6451 4.7006 5.7785 2.9386 6.0458 10.3023 1.4171 5.2738 1.3970 13.3263 2.1663 1.3581 5.0738 1.3105 3.3675 2.4280 1.7364 2.1390 2.3267 1.1079 2.5845 4.5076 1.3575 3.3343 5.2530 3.8162 4.1985 2.4061 2.6200 7.2851 2.7557 2.6457 3.7272 1.4720 5.7499 2.4954 1.0901 1.0904 1.0951 1.0957 1.0751 1.0440 1.0445 1.1059 1.1059 0.0046 0.0049 0.0226 0.0520 0.1289 0.1415 0.1634 0.2572 0.1625 0.2255 0.1819 0.3474 0.5107 0.3050 0.1533 0.4033 0.1648 0.4152 0.1798 0.1793 1.4854 1.5364 1.6179 1.5631 0.4191 1.3747 1.7209 0.9014 1.8964 3.8390 0.5564 2.1102 0.5913 6.3773 1.1186 0.7110 2.9261 0.7582 2.0471 1.6116 1.2477 1.5917 1.7536 0.9165 2.3527 4.3767 1.3398 3.5195 5.9665 4.4335 5.1419 3.0852 3.4362 9.7062 3.8137 3.7405 5.5574 2.2145 8.7506 3.9374 6.2655 6.4214 6.4882 6.5520 7.8628 7.7945 7.8058 9.0201 9.0217 0.1104 0.3247 0.0172 0.7525 6.3358 1.1015 0.2027 0.5532 13.2018 9.2269 3.2440 0.0532 20.1867 0.1209 17.2237 4.4560 531.6527 59.0932 19.1620 2.0308 3.8864 3.0989 1.7827 8.5539 47.6501 0.7062 0.0420 14.2080 2.5788 46.0014 57.0948 16.4943 60.3510 0.4123 4.4563 1.8322 42.6846 3.5574 2.2088 25.1281 6.0176 4.0302 5.8653 5.8148 43.4938 0.4831 0.5326 8.1887 70.9896 88.8882 40.0715 423.5568 111.0557 1790.5425 239.4419 469.1101 137.9115 682.6776 59.7964 62.7559 14.3161 4.6481 4.6203 21.2333 33.8222 141.1304 88.3263 29.3090 65.9298 35 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 0.14 0.00 0.00 0.35 0.00 0.00 -0.10 0.00 0.00 -0.21 0.00 0.00 -0.21 0.00 0.00 -0.16 0.00 0.00 -0.11 0.00 0.00 -0.14 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 0.00 0.17 0.00 0.00 -0.04 0.00 0.00 -0.19 0.00 0.00 -0.26 0.00 0.00 -0.17 0.00 0.00 -0.13 0.00 0.00 -0.03 0.00 0.00 0.46 0.00 0.00 0.39 0.00 0.00 -0.24 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 0.17 0.00 0.00 -0.05 0.00 0.00 0.18 0.00 0.00 -0.27 0.00 0.00 -0.05 0.00 0.00 0.20 0.00 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