Gaussian 09 GINC-KIMIK2073 CBGUSER 000277871 EM64L-G09RevD.01 26-Mar-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 179.98159999999996 0 1 AuxInfo=1/0/N:8,9,6,5,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16BrNNC3C3C3C3C3C3HHHHHHH/rB:;;s2;s3;s4s5;s1s4;s5;s7s8;s6;s8;s9;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11979.inp" -scrdir="/scratch/" chk=000277871.chk nprocshared=4 mem=3GB #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 000277871 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 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 3 2 2 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 5 5 6 7 8 8 9 7 4 13 14 5 15 16 6 7 6 8 10 9 9 11 12 1.8943 1.3836 1.0025 1.0055 1.3909 1.0011 1.0008 1.4096 1.4186 1.409 1.4211 1.0814 1.3925 1.39 1.0828 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 13 5 5 15 2 2 6 3 3 6 4 4 5 1 1 4 5 5 9 7 7 8 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 13 14 14 15 16 16 6 7 7 6 8 8 5 10 10 4 9 9 9 11 11 8 12 12 120.4759 122.854 116.668 121.2821 121.4021 117.3133 121.0785 119.4069 119.5145 119.562 119.299 121.1391 118.8009 120.4085 120.7906 117.1388 121.8722 120.989 119.3094 120.497 120.1936 120.2471 119.9128 119.8401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 15 15 16 16 2 2 7 7 2 2 6 6 3 3 8 8 3 3 6 6 1 1 4 4 5 5 11 11 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 6 7 6 7 6 8 6 8 5 10 5 10 1 9 1 9 4 10 4 10 9 11 9 11 8 12 8 12 7 12 7 12 -0.2702 179.7705 -179.7225 0.3182 179.7123 -0.3266 0.3151 -179.7238 -179.9339 0.0314 0.0253 179.9907 -0.0455 179.94 179.9945 -0.0199 179.9378 -0.0274 -0.0226 -179.9878 -179.9468 0.0366 0.0137 179.9971 179.9957 -0.0044 0.0109 -179.9892 -0.0076 179.9926 -179.991 0.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 2278 NPrTT= 11370 LenC2= 2239 LenP2D= 8334. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 105 RedAO= T EigKep= 4.97D-04 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01809 0.01812 0.01864 0.01897 0.01906 0.01909 0.01912 0.01933 0.01966 0.02007 0.02038 0.02138 0.02205 0.12462 0.16000 0.16000 0.16000 0.16003 0.16024 0.16102 0.17966 0.21985 0.22713 0.24018 0.25007 0.25186 0.28103 0.34477 0.35665 0.35816 0.41033 0.41312 0.43712 0.44518 0.46474 0.46756 0.47053 0.47270 0.47518 0.48111 0.48324 0.49349 RFO step: Lambda=-1.32923036D-06. 1 2 0.00052085 0.00000035 0.00000036 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.73016 2.62823 1.91823 1.92172 2.64060 1.91833 1.91840 2.68936 2.69563 2.68045 2.69603 2.07460 2.65549 2.66064 2.06984 2.06851 2.10766 2.09700 2.07852 2.10470 2.11349 2.06499 2.10558 2.12414 2.05346 2.10127 2.09831 2.08361 2.12131 2.07036 2.09151 2.08443 2.08278 2.11598 2.08600 2.10290 2.09428 2.10601 2.08653 2.09065 -0.00211 3.13968 -3.13998 0.00181 3.13915 -0.00272 0.00260 -3.13926 -3.14118 0.00010 0.00022 3.14151 -0.00040 3.14124 3.14138 -0.00016 3.14115 -0.00013 -0.00018 -3.14146 -3.14126 0.00021 0.00006 3.14154 -3.14148 0.00007 0.00006 -3.14158 0.00000 -3.14155 -3.14148 0.00016 0.00046 -0.00008 -0.00015 0.00000 0.00013 -0.00008 -0.00008 0.00029 0.00002 0.00001 -0.00010 -0.00007 -0.00006 0.00020 -0.00003 -0.00011 -0.00005 -0.00006 0.00012 0.00002 -0.00003 0.00001 0.00008 0.00012 -0.00020 0.00008 -0.00008 0.00000 0.00008 0.00000 -0.00008 -0.00005 -0.00013 0.00018 0.00002 -0.00005 0.00003 -0.00007 0.00003 0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00056 -0.00019 -0.00019 -0.00004 -0.00025 -0.00013 -0.00016 -0.00014 -0.00033 -0.00021 0.00007 0.00008 -0.00030 -0.00011 -0.00004 -0.00012 0.00020 -0.00104 0.00084 -0.00015 -0.00013 0.00028 0.00025 0.00036 -0.00061 -0.00007 0.00006 0.00001 0.00018 -0.00023 0.00004 -0.00046 -0.00048 0.00094 0.00011 0.00018 -0.00029 -0.00063 0.00034 0.00029 0.00013 0.00010 -0.00015 -0.00017 0.00013 0.00015 -0.00014 -0.00013 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00003 0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00252 -0.00008 -0.00023 0.00008 0.00044 -0.00007 -0.00005 0.00085 0.00005 0.00018 -0.00028 -0.00019 0.00003 0.00058 -0.00002 -0.00028 -0.00049 0.00001 0.00048 0.00019 -0.00012 -0.00006 0.00042 0.00021 -0.00063 0.00041 -0.00032 -0.00008 0.00036 0.00014 -0.00050 -0.00012 -0.00031 0.00042 0.00003 -0.00039 0.00037 -0.00010 -0.00004 0.00014 0.00060 0.00056 -0.00062 -0.00066 0.00068 0.00072 -0.00069 -0.00064 -0.00013 -0.00005 -0.00009 -0.00001 0.00013 0.00010 0.00009 0.00005 0.00012 0.00003 0.00008 -0.00001 -0.00007 -0.00005 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00308 -0.00027 -0.00042 0.00004 0.00020 -0.00020 -0.00021 0.00071 -0.00029 -0.00003 -0.00021 -0.00011 -0.00027 0.00046 -0.00005 -0.00040 -0.00028 -0.00103 0.00132 0.00004 -0.00025 0.00022 0.00067 0.00057 -0.00124 0.00033 -0.00026 -0.00007 0.00054 -0.00009 -0.00045 -0.00057 -0.00079 0.00137 0.00013 -0.00021 0.00008 -0.00073 0.00030 0.00043 0.00073 0.00066 -0.00077 -0.00083 0.00081 0.00087 -0.00083 -0.00077 -0.00017 -0.00006 -0.00010 0.00000 0.00015 0.00013 0.00009 0.00006 0.00015 0.00005 0.00009 -0.00001 -0.00009 -0.00007 -0.00003 -0.00001 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 3.73323 2.62796 1.91781 1.92175 2.64079 1.91813 1.91820 2.69007 2.69534 2.68041 2.69582 2.07449 2.65522 2.66110 2.06979 2.06811 2.10738 2.09597 2.07984 2.10474 2.11324 2.06520 2.10625 2.12471 2.05222 2.10160 2.09805 2.08353 2.12185 2.07027 2.09106 2.08386 2.08199 2.11734 2.08614 2.10269 2.09436 2.10528 2.08682 2.09108 -0.00138 3.14034 -3.14075 0.00098 3.13995 -0.00185 0.00177 -3.14003 -3.14135 0.00004 0.00012 3.14151 -0.00025 3.14137 3.14147 -0.00010 3.14130 -0.00009 -0.00009 -3.14147 -3.14135 0.00014 0.00003 3.14153 -3.14152 0.00004 0.00005 -3.14158 -0.00001 -3.14157 -3.14151 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000460 0.000091 0.001686 0.000521 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.612777e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 2 3 3 3 4 4 5 5 6 7 8 8 9 7 4 13 14 5 15 16 6 7 6 8 10 9 9 11 12 1.9739 1.3908 1.0151 1.0169 1.3973 1.0151 1.0152 1.4231 1.4265 1.4184 1.4267 1.0978 1.4052 1.4079 1.0953 1.0946 -DE/DX = 0.0005|-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 = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 4 4 13 5 5 15 2 2 6 3 3 6 4 4 5 1 1 4 5 5 9 7 7 8 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 13 14 14 15 16 16 6 7 7 6 8 8 5 10 10 4 9 9 9 11 11 8 12 12 120.7602 120.1493 119.0902 120.5902 121.0942 118.315 120.6407 121.7045 117.6547 120.3938 120.2244 119.3818 121.5423 118.6229 119.8348 119.429 119.3345 121.2365 119.5193 120.4874 119.9934 120.6653 119.5492 119.7855 -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 = -0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 13 13 14 14 15 15 16 16 2 2 7 7 2 2 6 6 3 3 8 8 3 3 6 6 1 1 4 4 5 5 11 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 6 7 6 7 6 8 6 8 5 10 5 10 1 9 1 9 4 10 4 10 9 11 9 11 8 12 8 12 7 12 7 -0.1209 179.8901 -179.9075 0.1035 179.8599 -0.1556 0.1489 -179.8665 -179.9766 0.0058 0.0128 179.9952 -0.023 179.98 179.9877 -0.0093 179.9746 -0.0076 -0.0101 -179.9923 -179.9812 0.012 0.0036 179.9968 -179.9938 0.0037 0.0032 -179.9993 -0.0002 -179.9977 -179.9934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.98159999999996 AuxInfo=1/0/N:8,9,6,5,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16BrNNC3C3C3C3C3C3HHHHHHH/rB:;;s2;s3;s4s5;s1s4;s5;s7s8;s6;s8;s9;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 3.000751 0.000000 6.071546 4.850691 0.000000 2.837702 1.383561 3.698006 0.000000 4.680672 3.702654 1.390881 2.426121 0.000000 4.164835 2.432037 2.419422 1.409619 1.409006 0.000000 1.894344 2.419517 4.178094 1.418592 2.787294 2.443294 0.000000 4.178401 4.206119 2.426668 2.823066 1.421122 2.464916 2.412642 0.000000 2.883258 3.698484 3.690681 2.446522 2.426000 2.830169 1.392467 1.389954 0.000000 5.005131 2.683066 2.663616 2.167818 2.171296 1.081354 3.427786 3.446513 3.911517 0.000000 5.032274 5.288902 2.666027 3.905858 2.180344 3.444020 3.394505 1.082800 2.149016 4.340514 0.000000 3.011177 4.574250 4.576357 3.434493 3.419884 3.922708 2.156384 2.153350 1.092559 5.004060 2.478185 0.000000 3.991134 1.002476 4.982741 2.079927 4.037789 2.642061 3.333108 4.809747 4.518427 2.469363 5.879518 5.463529 0.000000 2.527427 1.005498 5.755083 2.105869 4.528226 3.356874 2.654566 4.809619 4.040429 3.687097 5.877253 4.744584 1.709033 0.000000 6.648782 5.744595 1.001077 4.514029 2.093489 3.334891 4.768556 2.634256 4.014513 3.662606 2.447602 4.730908 5.944206 6.608159 0.000000 6.645957 4.986748 1.000759 4.032424 2.094417 2.633796 4.783089 3.344131 4.512827 2.452512 3.665073 5.465662 4.915681 5.956293 1.709699 0.000000 2.8613481 0.6362613 0.5205170 -9.89998 -9.88824 -9.88414 -0.84926 -0.83577 -0.77052 -0.73461 -0.66763 -0.64001 -0.56339 -0.54480 -0.48919 -0.48890 -0.45454 -0.42576 -0.40619 -0.38143 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0.47121 0.78889 0.56148 0.04397 0.06457 0.28641 0.55104 0.06412 -0.44187 -0.36007 0.20120 -0.09874 -0.02497 0.02857 -0.02216 0.02673 -0.01249 0.01125 -0.02279 0.02213 0.00020 -0.00001 -0.00016 -0.00002 0.00003 -0.00005 0.00007 -0.00018 0.04553 0.09851 -0.02765 0.05735 -0.00538 -0.07983 0.07636 0.04358 -0.12514 0.11515 -0.15267 0.03426 0.06204 -0.02659 0.10301 0.00005 0.00578 0.05670 0.00008 -0.00002 -0.00173 -0.00015 0.00022 -0.00034 -0.00035 -0.00546 0.00044 -0.00854 0.00027 -0.01124 -0.09779 0.01102 -0.05323 -0.00018 0.02303 -0.01820 -0.08991 0.03970 -0.02424 -0.02257 0.05902 -0.06099 -0.11012 -0.00047 -0.00928 0.11073 0.00015 -0.04829 0.00006 0.01265 -0.02579 0.08284 0.00034 0.08162 0.02047 -0.00089 0.08282 0.03170 -0.14505 0.00017 -0.03598 0.00020 0.00075 -0.14715 0.06054 0.00136 0.02222 -0.08225 -0.16731 -0.08946 0.00340 0.12329 0.37048 -0.13744 0.43246 0.31667 0.37994 -0.37761 -0.28719 -0.23628 0.34413 -0.74315 -0.35718 -0.30017 0.26424 0.38752 0.45822 -0.16155 0.01982 0.00632 0.00017 0.00200 -0.00619 -0.00810 -0.00210 -0.01022 0.00541 0.00053 0.00051 0.00118 -0.00066 0.00075 0.00050 0.00006 -0.00008 -0.00078 0.01522 -0.00907 0.00822 0.00183 -0.01997 0.03323 0.02225 -0.06122 0.05305 -0.08647 0.03884 0.04326 -0.04307 0.10795 0.00007 -0.00931 0.08831 0.00049 0.00004 0.00844 -0.00003 -0.00026 -0.00048 -0.00223 -0.06834 0.00082 -0.10533 0.00265 -0.20029 -1.05473 0.24993 -1.37278 0.00088 0.11125 -0.77331 -0.66649 0.46917 -0.56897 -0.55873 0.54591 0.01577 -0.93561 -0.00187 -0.32081 0.50203 0.00059 -0.12610 0.00240 0.48827 -0.07382 0.03773 0.00066 0.02334 -0.43548 0.01284 0.18130 0.04353 -0.51515 0.00229 0.19252 -0.00272 0.00098 -0.18949 -0.43200 -0.00389 0.17951 0.26224 0.08280 -0.67639 0.06099 0.86652 -2.40720 0.46487 -0.81070 -0.83625 -0.42139 0.19058 1.04542 0.53120 -0.17070 -0.21330 -0.34108 0.12997 0.00915 -0.17941 -0.58213 -0.01843 -0.24635 -0.02988 0.06430 -0.00266 0.00641 0.00679 0.00397 -0.03605 -0.01295 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21016 0.79128 0.96554 1.35721 1.36105 0.18306 0.52119 0.55956 0.00757 0.02612 0.02761 1.15900 0.83139 0.81164 0.75048 0.98419 0.96569 1.22332 0.19877 0.21679 0.56873 1.15899 0.83143 0.81073 0.74578 0.95399 0.98559 1.23396 0.19310 0.21676 0.57806 1.17440 0.81404 0.77025 0.25858 0.90742 0.87497 0.79018 -0.27020 -0.20853 0.16080 1.17444 0.81411 0.77206 0.28969 0.83223 0.95302 0.77582 -0.08492 -0.28876 0.17796 1.17417 0.81422 0.73470 0.52834 0.89170 0.91372 0.88075 0.18533 0.18663 0.29915 1.17429 0.81409 0.72696 0.71512 0.76042 0.92442 0.92477 -0.02330 0.21218 0.31540 1.17424 0.81422 0.74078 0.51535 0.91618 0.89982 0.85015 0.19214 0.10430 0.28616 1.17437 0.81408 0.75668 0.49145 0.92370 0.93854 0.76488 -0.06569 0.11627 0.22166 0.52001 0.25648 0.51957 0.25333 0.51528 0.25148 0.50364 0.19755 0.49273 0.19495 0.50288 0.19298 0.50385 0.19664 2.7723 -2.2548 -0.0264 3.5735 -51.1588 -50.7942 -68.8683 3.5724 -0.0274 0.0322 5.7816 6.1462 -11.9278 3.5724 -0.0274 0.0322 119.2370 -33.6708 -0.1285 27.6743 -18.0958 -0.2829 24.3988 -4.4499 -0.1027 -0.0453 -1327.2349 -438.0103 -82.6106 71.9499 -0.6390 67.8685 0.2418 -0.0954 0.1268 -304.6322 -303.5146 -116.7942 0.1870 0.0833 14.2642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.98159999999996 AuxInfo=1/0/N:8,9,6,5,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16BrNNC3C3C3C3C3C3HHHHHHH/rB:;;s2;s3;s4s5;s1s4;s5;s7s8;s6;s8;s9;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 3.172850 0.000000 6.198949 4.888182 0.000000 2.949255 1.390801 3.752855 0.000000 4.801614 3.747825 1.397344 2.479780 0.000000 4.268909 2.444833 2.443380 1.423148 1.418432 0.000000 1.973913 2.460567 4.225124 1.426464 2.827780 2.438162 0.000000 4.259821 4.253836 2.448477 2.863047 1.426676 2.456229 2.444404 0.000000 2.930663 3.743882 3.727098 2.467471 2.448907 2.816337 1.405225 1.407948 0.000000 5.123504 2.668072 2.683526 2.174276 2.183253 1.097831 3.431959 3.452551 3.914162 0.000000 5.102919 5.349127 2.698683 3.958329 2.195618 3.453269 3.434351 1.095313 2.173444 4.364470 0.000000 3.011803 4.623487 4.614759 3.453291 3.442342 3.910915 2.165636 2.170627 1.094607 5.008729 2.499244 0.000000 4.178909 1.015083 5.001191 2.099719 4.070793 2.658702 3.380006 4.849388 4.563519 2.445674 5.931162 5.514320 0.000000 2.672008 1.016929 5.794255 2.095041 4.569842 3.365479 2.672206 4.847739 4.069219 3.681608 5.927109 4.776085 1.751652 0.000000 6.769641 5.795813 1.015134 4.577976 2.103995 3.365130 4.821939 2.656466 4.054366 3.695611 2.474159 4.771578 5.977368 6.658942 0.000000 6.781702 5.007095 1.015176 4.080121 2.109115 2.662930 4.827944 3.374485 4.552962 2.468607 3.711341 5.509674 4.912044 5.982979 1.743184 0.000000 2.7526438 0.6083811 0.4982577 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= 105 105 105 105 105 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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= 2278 NPrTT= 11370 LenC2= 2239 LenP2D= 8300. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 105 RedAO= T EigKep= 5.10D-04 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 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= 105 105 105 105 105 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -355.089965326350 -355.143833627248 -0.053868300897 -355.266606670332 -0.122773043085 -355.263003900614 0.003602769718 -355.269112955189 -0.006109054575 -355.269359598123 -0.000246642933 -355.269376199349 -0.000016601226 -355.269377617029 -0.000001417681 -355.269377688799 -0.000000071770 -355.269377695117 -0.000000006318 -355.269377696537 -0.000000001419 -355.269377696580 -0.000000000043 -355.269377696589 -0.000000000009 -355.269377696587 0.000000000002 -355.269377697 14 3.450239082407e+02 -1.611939435371e+03 5.166555736928e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=16478459. IVT= 52917 IEndB= 52917 NGot= 402653184 MDV= 387112873 LenX= 387112873 LenY= 387101407 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= 5565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.09069192e+00 -8.87088813e-01 -1.03845574e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.028801710 0.011796101 -0.000008607 0.004640248 -0.007945230 -0.000063793 -0.002951686 0.000786097 -0.000019520 -0.009269342 -0.004846604 0.000049427 0.010528530 0.000852511 0.000045084 -0.003123758 0.011319938 -0.000014298 0.013756211 -0.006772463 0.000002562 0.006184757 -0.005330480 -0.000001126 -0.007502498 0.009605054 -0.000015957 0.003155088 -0.009410329 0.000012125 0.005910471 0.005844176 0.000004274 -0.000998422 0.001348773 -0.000004231 0.005989517 -0.011409376 0.000015920 -0.008630272 0.006169592 0.000014905 0.007282639 0.011061658 -0.000011589 0.003830228 -0.013069418 -0.000005176 0.028801710 0.007474631 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -355.275014127153 -355.275025927029 -0.000011799876 -355.275023399100 0.000002527929 -355.275027293558 -0.000003894459 -355.275027369698 -0.000000076140 -355.275027376748 -0.000000007050 -355.275027377968 -0.000000001220 -355.275027378062 -0.000000000094 -355.275027378064 -0.000000000003 -355.275027378065 -0.000000000001 -355.275027378 10 3.446169382855e+02 -1.602099508138e+03 5.119724455380e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=16477778. IVT= 52917 IEndB= 52917 NGot= 402653184 MDV= 387112873 LenX= 387112873 LenY= 387101407 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= 5565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.00979 0.00733 0.00216 -0.02018 0.03339 0.02299 -0.07029 0.04745 -0.08782 0.02611 0.05326 -0.08909 0.06650 0.00002 -0.00047 0.08670 0.00020 0.00000 0.00552 -0.00002 -0.00011 -0.00023 -0.06439 -0.00092 0.00054 -0.09315 0.00596 -1.04459 -0.13205 0.22497 -1.40309 0.00146 0.02084 0.75374 -0.59272 0.41430 -0.52967 -0.45299 -0.08638 -0.51771 -0.88879 -0.00059 -0.25072 0.56133 0.00053 -0.24611 0.00203 0.31438 -0.01522 0.01179 -0.00052 -0.02533 -0.41796 0.00206 0.08244 -0.03265 -0.53424 0.00129 0.22913 -0.00107 0.00056 -0.21854 -0.36967 0.00118 0.14051 0.19449 0.31443 -0.65112 -0.03073 0.63711 -2.42919 0.25910 -1.01293 0.75935 -0.39290 -0.08035 0.90580 0.53525 -0.19763 -0.26625 -0.34134 -0.01742 0.07546 0.16816 -0.59798 -0.04471 -0.21776 -0.02878 0.06252 0.00007 0.00773 0.00165 0.00037 -0.03181 -0.01424 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21237 0.78409 0.96160 1.34116 1.36014 0.20883 0.53215 0.56874 0.00826 0.02760 0.02842 1.15902 0.83140 0.81005 0.76068 0.97752 0.95706 1.22456 0.20932 0.20792 0.56680 1.15902 0.83144 0.80903 0.75746 0.94692 0.97758 1.23314 0.19505 0.22313 0.57728 1.17442 0.81408 0.76908 0.28382 0.90364 0.86887 0.78893 -0.26018 -0.20193 0.16678 1.17445 0.81413 0.77087 0.29837 0.83042 0.94773 0.77498 -0.08579 -0.27720 0.17982 1.17421 0.81423 0.73367 0.54071 0.88281 0.90495 0.87786 0.17772 0.17970 0.30360 1.17439 0.81409 0.72867 0.72124 0.72872 0.91297 0.91678 0.02899 0.16616 0.30740 1.17427 0.81424 0.74020 0.52911 0.90604 0.89551 0.84520 0.18875 0.09766 0.28885 1.17440 0.81411 0.75745 0.50286 0.91372 0.93507 0.76249 -0.06486 0.11751 0.22823 0.51399 0.27746 0.51426 0.26470 0.51355 0.25202 0.49603 0.20153 0.48817 0.19368 0.49578 0.19774 0.49636 0.20202 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br N N C C C C C C H H H H H H H -0.033356 -0.704328 -0.710037 0.692495 0.572221 -0.589463 -0.499412 -0.479839 -0.140988 0.208549 0.221039 0.234427 0.302449 0.318147 0.306478 0.301619 0.00000 1.19008788e+00 -9.29538688e-01 -4.68844116e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0249 -2.3627 -0.0119 3.8383 -51.5646 -50.6330 -69.2779 3.7668 -0.0169 0.0131 5.5939 6.5255 -12.1194 3.7668 -0.0169 0.0131 126.5167 -38.9616 -0.0651 29.3643 -19.3811 -0.1353 25.8561 -5.9109 -0.0481 -0.0156 -1385.5651 -456.7415 -83.4816 85.6023 -0.3694 83.8192 0.1232 -0.0856 0.0733 -317.1784 -315.3297 -121.6467 0.0782 0.0203 19.7337 0 -355.2750274 4.893E-9 1.88E-4 4.1589059,4.8515382,-9.0104441,2.8005207,-0.0125362,0.0097636 C01 [X(C6H7Br1N2)] 1.1900879 -0.9295387 -0.0046884 @ -0.000448323 0.000105782 0.000001394 0.000018586 -0.000217826 -0.000043172 0.000229697 0.000049412 -0.000044074 -0.000555985 -0.000216779 0.000012165 -0.000101068 0.000001009 0.000012130 0.000214962 0.000054137 0.000004663 0.000791659 -0.000072798 -0.000001569 0.000211926 -0.000127832 0.000001044 -0.000377259 0.000228846 -0.000002720 0.000013871 0.000077256 0.000000888 0.000014271 -0.000044830 -0.000000185 0.000028456 -0.000105386 0.000000432 0.000034298 0.000171147 0.000013674 0.000013763 0.000094532 0.000015092 -0.000044949 -0.000062891 0.000015436 -0.000043904 0.000066220 0.000014802 179.98159999999996 AuxInfo=1/0/N:8,9,6,5,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16BrNNC3C3C3C3C3C3HHHHHHH/rB:;;s2;s3;s4s5;s1s4;s5;s7s8;s6;s8;s9;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000277871 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H7BrN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 179.98159999999996 0 1 AuxInfo=1/0/N:8,9,6,5,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16BrNNC3C3C3C3C3C3HHHHHHH/rB:;;s2;s3;s4s5;s1s4;s5;s7s8;s6;s8;s9;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28172.inp" -scrdir="/scratch/" chk=000277871-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 000277871 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 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 3 2 2 0 0 0 0 0 0 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 (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| 0.000776 0.000183 0.002157 0.001075 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.155882e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 390.2351055224 105 239 105 32 32 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.98159999999996 AuxInfo=1/0/N:8,9,6,5,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16BrNNC3C3C3C3C3C3HHHHHHH/rB:;;s2;s3;s4s5;s1s4;s5;s7s8;s6;s8;s9;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 3.172851 0.000000 6.198949 4.888182 0.000000 2.949256 1.390801 3.752856 0.000000 4.801614 3.747825 1.397344 2.479780 0.000000 4.268909 2.444833 2.443380 1.423148 1.418432 0.000000 1.973913 2.460567 4.225124 1.426464 2.827780 2.438162 0.000000 4.259821 4.253835 2.448477 2.863047 1.426676 2.456229 2.444404 0.000000 2.930663 3.743883 3.727098 2.467472 2.448907 2.816338 1.405225 1.407947 0.000000 5.123503 2.668071 2.683527 2.174275 2.183253 1.097831 3.431959 3.452551 3.914162 0.000000 5.102919 5.349127 2.698683 3.958330 2.195618 3.453269 3.434351 1.095313 2.173444 4.364470 0.000000 3.011802 4.623487 4.614759 3.453291 3.442342 3.910915 2.165636 2.170627 1.094606 5.008729 2.499245 0.000000 4.178909 1.015082 5.001191 2.099718 4.070792 2.658702 3.380006 4.849387 4.563519 2.445673 5.931162 5.514320 0.000000 2.672008 1.016929 5.794256 2.095040 4.569842 3.365479 2.672206 4.847738 4.069219 3.681608 5.927109 4.776085 1.751652 0.000000 6.769640 5.795812 1.015134 4.577976 2.103994 3.365130 4.821939 2.656466 4.054365 3.695611 2.474158 4.771577 5.977367 6.658941 0.000000 6.781702 5.007094 1.015176 4.080121 2.109114 2.662930 4.827944 3.374485 4.552962 2.468607 3.711340 5.509674 4.912043 5.982979 1.743183 0.000000 C6H7BrN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.98159999999996 AuxInfo=1/0/N:8,9,6,5,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16BrNNC3C3C3C3C3C3HHHHHHH/rB:;;s2;s3;s4s5;s1s4;s5;s7s8;s6;s8;s9;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;; 2.7526434 0.6083811 0.4982577 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= 2278 NPrTT= 11370 LenC2= 2239 LenP2D= 8300. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 105 RedAO= T EigKep= 5.10D-04 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 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= 105 105 105 105 105 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -355.106614871118 -355.153533047530 -0.046918176413 -355.271694383611 -0.118161336081 -355.267575673014 0.004118710597 -355.274597059309 -0.007021386295 -355.274958110961 -0.000361051652 -355.274980973541 -0.000022862580 -355.274982607552 -0.000001634011 -355.274982707818 -0.000000100266 -355.274982717108 -0.000000009290 -355.274982717635 -0.000000000527 -355.274982717702 -0.000000000066 -355.274982717705 -0.000000000004 -355.274982717708 -0.000000000003 -355.274982718 14 3.446169886667e+02 -1.602099727794e+03 5.119726508873e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=16477950. IVT= 53089 IEndB= 53089 NGot= 939524096 MDV= 923983613 LenX= 923983613 LenY= 923972147 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= 5565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523827 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=16470421. 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= 5565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 50 vectors produced by pass 0 Test12= 4.58D-15 1.96D-09 XBig12= 3.26D+02 1.04D+01. AX will form 50 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.58D-15 1.96D-09 XBig12= 5.89D+01 1.70D+00. 48 vectors produced by pass 2 Test12= 4.58D-15 1.96D-09 XBig12= 2.49D-01 5.95D-02. 48 vectors produced by pass 3 Test12= 4.58D-15 1.96D-09 XBig12= 1.67D-04 2.35D-03. 34 vectors produced by pass 4 Test12= 4.58D-15 1.96D-09 XBig12= 9.56D-09 1.47D-05. 4 vectors produced by pass 5 Test12= 4.58D-15 1.96D-09 XBig12= 7.56D-13 9.22D-08. 1 vectors produced by pass 6 Test12= 4.58D-15 1.96D-09 XBig12= 6.52D-16 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 233 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.308 -5.845 99.616 0.006 0.003 37.460 279.183 -20.223 198.139 -0.001 -0.003 51.915 (Enter /mnt/data/applications/G09/g09/l716.exe) PT365S 2018-03-26T00:51:57.000+02:00 -14.00484 -14.00453 -9.95521 -9.94841 -9.93492 -9.90508 -9.89342 -9.89012 -0.84506 -0.83311 -0.76156 -0.72794 -0.66414 -0.64202 -0.56097 -0.54359 -0.48806 -0.48628 -0.45453 -0.42420 -0.40646 -0.37998 -0.37596 -0.35064 -0.32576 -0.31180 -0.30203 -0.26799 -0.25007 -0.23483 -0.17918 -0.16039 -0.03680 -0.02362 -0.00290 0.03837 0.05945 0.06031 0.06057 0.08080 0.10292 0.11528 0.12534 0.12894 0.16419 0.18234 0.19024 0.21860 0.22694 0.23026 0.27519 0.29502 0.30398 0.32163 0.33936 0.35548 0.36528 0.36830 0.37825 0.38803 0.40059 0.40372 0.41102 0.41955 0.42516 0.42952 0.45097 0.46885 0.47322 0.50247 0.50686 0.52696 0.55198 0.55816 0.62425 0.65461 0.66803 0.68120 0.73997 0.75926 0.81358 0.82797 0.90374 0.91896 0.94858 0.95964 1.00695 1.03140 1.06114 1.12008 1.15492 1.18142 1.26074 1.36431 1.44311 1.45502 7.74417 22.27264 22.54075 22.58316 22.65415 22.68803 22.78106 31.49183 31.50902 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br N N C C C C C C H H H H H H H -0.033336 -0.704318 -0.710127 0.692454 0.572313 -0.589562 -0.499482 -0.479812 -0.140825 0.208539 0.221062 0.234408 0.302443 0.318148 0.306481 0.301613 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br N N C C C C C C -0.033336 -0.083727 -0.102032 0.692454 0.572313 -0.381023 -0.499482 -0.258750 0.093584 0.00000 1.32003471e+00 7.33450312e-01 5.02343883e-03 1.49307998e+02 -5.84525907e+00 9.96162235e+01 6.19371500e-03 2.97724979e-03 3.74604832e+01 -11.6315 -8.1273 0.0003 0.0004 0.0005 4.4475 96.8618 197.2757 212.7222 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 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 96.8579 197.2750 212.7221 257.5399 282.0518 324.1698 336.9688 351.1300 369.5312 426.5864 456.7509 466.5120 550.2895 579.6077 629.7249 703.0082 738.6739 771.7733 842.3076 921.2354 953.6347 988.4082 1025.6150 1075.6711 1145.5604 1237.4642 1271.0126 1350.4905 1395.7614 1471.1382 1493.6493 1588.2581 1622.1437 1636.6372 1643.5358 3111.9628 3136.1888 3161.8597 3554.0035 3571.6685 3700.5211 3712.1114 5.4022 6.3268 3.8940 8.8125 3.4016 3.2102 1.3261 1.0498 1.2003 1.3677 1.7526 2.7993 6.2393 6.2520 3.4343 2.1264 6.2041 1.4668 2.4761 1.3506 2.4903 3.7459 1.7400 1.3814 1.2602 1.8507 1.4778 2.6889 7.5857 4.4073 3.6441 5.4275 2.0762 1.8870 1.2190 1.0909 1.0879 1.0967 1.0455 1.0449 1.1034 1.1040 0.0299 0.1451 0.1038 0.3444 0.1594 0.1988 0.0887 0.0763 0.0966 0.1466 0.2154 0.3589 1.1132 1.2375 0.8024 0.6192 1.9945 0.5148 1.0350 0.6753 1.3343 2.1561 1.0784 0.9417 0.9743 1.6698 1.4066 2.8895 8.7070 5.6199 4.7900 8.0667 3.2188 2.9781 1.9401 6.2246 6.3046 6.4596 7.7805 7.8533 8.9026 8.9632 2.4346 0.4764 12.6406 3.2204 0.0494 3.1451 249.0885 1.4284 243.8288 104.4662 20.8286 0.7918 4.6019 15.2142 13.0615 1.5000 2.4118 24.0030 97.0799 0.1059 5.6802 19.5170 27.6884 7.5202 27.7764 51.8501 37.5943 29.2853 17.1820 29.1739 99.9171 49.0480 33.3261 391.7674 198.5034 23.9517 10.6844 10.2208 60.6313 64.2919 31.8764 20.1223 35 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.10 0.00 0.00 -0.17 0.00 0.00 0.32 0.00 0.00 -0.13 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.20 0.00 0.00 -0.20 0.00 0.00 -0.29 0.00 0.00 0.11 0.00 0.00 -0.25 0.00 0.00 -0.39 0.00 0.00 -0.09 0.00 0.00 -0.22 0.00 0.00 0.36 0.00 0.00 0.52 0.02 0.14 0.00 -0.20 -0.28 0.00 0.01 0.18 0.00 -0.06 -0.19 0.00 0.01 -0.01 0.00 -0.08 -0.07 0.00 0.02 -0.23 0.00 0.11 -0.07 0.00 0.09 -0.19 0.00 -0.15 -0.03 0.00 0.19 -0.02 0.00 0.17 -0.24 0.00 -0.30 -0.22 0.00 -0.20 -0.40 0.00 0.14 0.27 0.00 -0.13 0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.00 0.00 0.13 0.00 0.00 -0.12 0.00 0.00 -0.08 0.00 0.00 -0.35 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 0.01 0.00 0.00 -0.47 0.00 0.00 0.33 0.00 0.00 0.09 0.00 0.00 0.38 0.00 0.00 0.39 0.00 0.00 0.34 0.00 0.00 0.08 0.23 0.00 0.00 -0.28 0.00 0.00 -0.22 -0.18 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