Gaussian 09 GINC-KIMIK2035 CBGUSER 000033758 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 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;s2;s4;s4;s1s5;s6;s7s8;s5;s6;s8;s9;s2;s3;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-776.inp" -scrdir="/scratch/" chk=000033758.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033758 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 4 4 5 5 6 6 7 8 8 9 7 3 4 14 15 16 5 6 7 10 8 11 9 9 12 13 1.89 1.3751 1.4103 1.0137 1.019 1.0193 1.3948 1.3949 1.3949 1.0879 1.3951 1.0866 1.3948 1.3948 1.0861 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 15 2 2 5 4 4 7 4 4 8 1 1 5 6 6 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 4 14 14 15 16 16 5 6 6 7 10 10 8 11 11 5 9 9 9 12 12 8 13 13 121.7663 118.1237 117.8042 108.5783 108.6441 106.0044 120.0372 119.9663 119.9965 120.009 119.7975 120.1936 119.9941 122.0926 117.9118 120.0248 119.9764 119.9988 120.0005 120.0173 119.9821 120.0011 120.9297 119.0692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 14 14 3 3 14 14 2 2 6 6 2 2 5 5 4 4 10 10 4 4 11 11 1 1 5 5 6 6 12 12 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 15 16 15 16 5 6 5 6 7 10 7 10 8 11 8 11 1 9 1 9 9 12 9 12 8 13 8 13 7 13 7 13 -156.0018 89.1395 41.6264 -73.2323 -166.1188 13.8829 -3.6932 176.3084 179.9921 -0.0075 -0.0095 179.9909 179.9981 0.4497 -0.0003 -179.5487 -179.9911 0.0048 0.0085 -179.9955 0.0148 -179.8942 179.5818 -0.3272 -179.9944 -0.0329 0.0096 179.9712 -0.0194 -179.9817 179.8896 -0.0726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 2233 LenP2D= 8280. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 105 RedAO= T EigKep= 7.22D-04 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.01046 0.01512 0.02023 0.02128 0.02154 0.02156 0.02156 0.02157 0.02158 0.02172 0.02228 0.02550 0.14210 0.15830 0.15998 0.16001 0.16003 0.16051 0.16482 0.19094 0.21806 0.22065 0.22777 0.23505 0.24996 0.25390 0.35097 0.35186 0.35218 0.35349 0.41817 0.42292 0.43490 0.44300 0.44635 0.45456 0.45913 0.46447 0.46517 0.48417 0.52997 RFO step: Lambda=-1.01753865D-07. 1 2 3 0.00121762 0.00000307 0.00000000 0.00001211 0.00001194 0.00001194 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 3.73047 2.62700 2.65649 1.93506 1.92789 1.92850 2.69585 2.68704 2.65373 2.07021 2.66251 2.06545 2.66400 2.67667 2.07109 2.06441 2.12971 2.08992 2.06324 2.04666 2.04854 2.05808 2.07146 2.12644 2.08528 2.07507 2.10330 2.10481 2.08955 2.06947 2.12416 2.06411 2.07471 2.14436 2.12481 2.08340 2.07497 2.04730 2.11635 2.11954 -1.85618 1.82095 1.31307 -1.29299 -3.12740 0.01522 -0.01306 3.12956 -3.14085 0.00037 -0.00026 3.14095 3.14058 -0.00096 0.00003 -3.14151 -3.14091 0.00023 0.00106 -3.14099 0.00025 -3.14148 -3.14139 0.00005 3.14118 -0.00024 0.00004 -3.14137 -0.00029 3.14112 3.14145 -0.00032 -0.00001 0.00014 -0.00001 -0.00002 0.00003 0.00000 -0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00005 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00004 -0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00029 0.00002 -0.00011 -0.00004 -0.00007 -0.00015 0.00010 0.00005 -0.00009 -0.00002 -0.00005 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00019 -0.00020 0.00024 0.00066 0.00012 0.00096 0.00003 0.00002 -0.00005 -0.00010 0.00003 0.00007 0.00005 -0.00012 0.00007 -0.00011 -0.00010 0.00021 0.00004 -0.00003 -0.00001 -0.00014 0.00004 0.00010 0.00427 0.00093 -0.00080 -0.00413 -0.00149 -0.00149 0.00350 0.00349 0.00008 0.00018 0.00008 0.00018 0.00013 -0.00004 0.00013 -0.00004 -0.00002 -0.00025 -0.00012 -0.00034 -0.00019 -0.00007 -0.00001 0.00011 -0.00004 -0.00009 0.00019 0.00014 0.00003 0.00008 -0.00009 -0.00004 -0.00012 0.00023 0.00000 -0.00002 0.00010 0.00006 -0.00008 -0.00005 0.00006 -0.00003 0.00003 -0.00001 -0.00006 0.00006 -0.00004 0.00001 -0.00015 0.00003 0.00016 -0.00023 -0.00028 -0.00025 0.00005 -0.00010 0.00005 0.00000 0.00002 -0.00002 0.00002 0.00020 -0.00022 0.00006 0.00002 -0.00008 -0.00011 0.00002 0.00010 0.00011 -0.00002 -0.00009 0.00022 0.00174 -0.00173 -0.00021 -0.00074 -0.00114 0.00117 0.00077 -0.00014 0.00008 0.00025 0.00047 0.00007 -0.00001 -0.00033 -0.00042 -0.00008 0.00009 -0.00031 -0.00013 0.00008 0.00005 0.00017 0.00013 -0.00016 -0.00013 -0.00034 -0.00031 0.00025 0.00022 0.00028 0.00026 0.00016 0.00024 -0.00011 -0.00006 0.00003 -0.00009 0.00002 0.00000 -0.00002 -0.00004 -0.00002 0.00001 -0.00009 0.00007 -0.00003 -0.00002 0.00000 -0.00022 0.00036 0.00040 -0.00020 0.00067 0.00007 -0.00007 0.00000 -0.00010 0.00005 0.00006 0.00007 0.00008 -0.00015 -0.00006 -0.00008 0.00014 -0.00008 -0.00001 0.00009 -0.00003 0.00002 0.00001 0.00450 0.00266 -0.00251 -0.00435 -0.00223 -0.00264 0.00467 0.00427 -0.00006 0.00026 0.00033 0.00065 0.00020 -0.00006 -0.00021 -0.00046 -0.00010 -0.00015 -0.00042 -0.00048 -0.00011 -0.00002 0.00016 0.00024 -0.00020 -0.00022 -0.00015 -0.00017 0.00028 0.00030 0.00019 0.00021 3.73063 2.62725 2.65639 1.93500 1.92792 1.92841 2.69587 2.68704 2.65371 2.07017 2.66249 2.06545 2.66391 2.67674 2.07107 2.06439 2.12970 2.08970 2.06360 2.04705 2.04835 2.05875 2.07154 2.12637 2.08528 2.07497 2.10335 2.10487 2.08962 2.06955 2.12401 2.06405 2.07464 2.14450 2.12473 2.08339 2.07506 2.04727 2.11637 2.11954 -1.85168 1.82361 1.31055 -1.29734 -3.12964 0.01258 -0.00839 3.13383 -3.14091 0.00063 0.00007 -3.14158 3.14078 -0.00101 -0.00018 3.14121 -3.14101 0.00008 0.00064 -3.14146 0.00015 -3.14150 -3.14124 0.00030 3.14098 -0.00045 -0.00011 -3.14154 -0.00001 3.14142 -3.14154 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000023 0.003958 0.001218 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.911742e-07 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 4 4 5 5 6 6 7 8 8 9 7 3 4 14 15 16 5 6 7 10 8 11 9 9 12 13 1.9741 1.3902 1.4058 1.024 1.0202 1.0205 1.4266 1.4219 1.4043 1.0955 1.4089 1.093 1.4097 1.4164 1.096 1.0924 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 3 3 4 2 2 15 2 2 5 4 4 7 4 4 8 1 1 5 6 6 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 4 14 14 15 16 16 5 6 6 7 10 10 8 11 11 5 9 9 9 12 12 8 13 13 122.0232 119.7436 118.2149 117.2648 117.3728 117.9194 118.6861 121.8361 119.4778 118.8928 120.5104 120.5969 119.7224 118.5721 121.7055 118.2648 118.8723 122.8628 121.7425 119.3702 118.8872 117.3017 121.2578 121.4405 -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 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 4 4 14 14 3 3 14 14 2 2 6 6 2 2 5 5 4 4 10 10 4 4 11 11 1 1 5 5 6 6 12 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 15 16 15 16 5 6 5 6 7 10 7 10 8 11 8 11 1 9 1 9 9 12 9 12 8 13 8 13 7 13 7 -106.3515 104.3327 75.2331 -74.0826 -179.1871 0.8721 -0.7484 179.3107 -179.9574 0.0211 -0.0151 -180.0366 179.9421 -0.0549 0.0017 180.0047 -179.9608 0.0132 0.0608 -179.9653 0.0146 -179.9938 -179.9885 0.0031 179.9763 -0.0135 0.0025 -179.9873 -0.0166 179.9732 -180.0082 -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;s2;s4;s4;s1s5;s6;s7s8;s5;s6;s8;s9;s2;s3;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 5.280337 0.000000 6.532103 1.375126 0.000000 4.161665 1.410327 2.433514 0.000000 2.855851 2.429752 3.686248 1.394769 0.000000 4.679752 2.429021 2.845836 1.394926 2.415904 0.000000 1.889972 3.705379 4.840715 2.416005 1.394867 2.789781 0.000000 4.161138 3.705016 4.236059 2.416148 2.789655 1.395084 2.415894 0.000000 2.855143 4.200156 5.060632 2.789829 2.415932 2.416108 1.394828 1.394791 0.000000 2.970407 2.655828 4.010219 2.153399 1.087942 3.400517 2.157701 3.877592 3.403192 0.000000 5.765756 2.693587 2.557721 2.176500 3.414233 1.086616 3.875858 2.132190 3.386249 4.316607 0.000000 5.008846 4.580827 4.883924 3.400493 3.875741 2.154488 3.399997 1.086087 2.153850 4.963678 2.447155 0.000000 2.982303 5.287041 6.119968 3.876727 3.407188 3.394841 2.164649 2.144828 1.087001 4.310044 4.269167 2.465695 0.000000 5.294379 1.013717 2.057372 2.085759 2.600850 3.329132 3.988846 4.497852 4.758547 2.390358 3.698065 5.448354 5.832298 0.000000 7.231415 1.955064 1.019021 3.232888 4.380623 3.758528 5.621744 5.151914 5.939679 4.528686 3.434526 5.797964 7.009212 2.276697 0.000000 6.802472 1.956032 1.019275 2.882042 4.037676 3.255288 5.156616 4.570183 5.374191 4.325100 2.967614 5.185309 6.408673 2.445626 1.627903 0.000000 2.9299204 0.5220606 0.4447167 -9.90029 -9.89399 -9.88912 -0.93447 -0.80446 -0.76457 -0.72857 -0.66787 -0.65130 -0.56235 -0.53980 -0.50133 -0.47908 -0.46312 -0.42969 -0.40571 -0.38881 -0.37374 -0.34973 -0.31809 -0.30952 -0.29429 -0.25938 -0.24883 -0.22948 -0.20999 -0.16720 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0.86521 -0.75205 0.51009 0.11995 0.87290 -1.21593 -0.89215 -0.75979 0.61360 -0.32261 -0.15986 -0.12674 -0.02212 -0.04353 -0.01782 0.03784 0.11962 -0.03024 0.14153 -0.09948 -0.02306 -0.00373 -0.00730 0.00291 -0.01564 0.00550 -0.08232 0.03943 -0.00012 0.00003 -0.00007 -0.00005 -0.00009 -0.00011 -0.00006 0.00000 0.07155 -0.03730 0.06337 -0.06953 0.03983 -0.05779 0.01003 -0.08818 0.01016 -0.17437 -0.15558 0.00239 0.02964 0.00250 -0.00281 0.05535 0.00404 0.01032 -0.06893 0.03244 -0.00559 -0.03545 0.02955 0.10454 -0.00876 -0.01153 -0.05180 0.03306 -0.04773 0.01834 -0.03624 -0.03588 -0.07235 0.02466 0.05950 -0.01147 -0.01814 0.01329 0.02496 0.03080 0.03975 0.01543 0.01767 0.04240 -0.03915 0.01507 0.01621 0.06907 -0.06459 -0.00147 0.03070 -0.06033 0.06755 -0.00439 -0.01329 -0.01677 -0.02388 -0.08608 0.00503 0.00209 0.02658 0.00113 0.03501 0.25576 -0.05588 -0.18444 -0.00580 0.01526 0.00023 0.10340 -0.11198 0.01340 0.06526 0.26981 0.62514 -0.93241 0.27291 0.13240 -0.15718 -0.08977 0.15576 0.02757 -0.05509 0.37738 -0.08859 -0.53398 -0.29684 0.25897 0.02999 0.00650 0.00200 0.00096 0.00072 0.00395 -0.00137 -0.00744 0.01082 -0.00002 0.00184 0.00021 -0.00031 0.00058 0.00038 0.00016 -0.00002 -0.00804 -0.00360 0.00626 -0.01118 0.00898 -0.01797 0.00258 -0.04920 0.00869 -0.12666 -0.10694 0.00049 0.02287 -0.00919 -0.00368 0.04992 0.00815 0.00718 -0.07731 0.05056 -0.00471 -0.00770 0.03205 0.14816 -0.01857 -0.05736 -0.19076 0.42037 -0.61262 0.11817 -0.46702 -0.52549 -0.82717 0.56290 1.23545 -0.00949 -0.12188 0.28969 0.22797 0.19120 0.46864 0.03157 0.17877 0.10784 -0.30832 0.07085 -0.09417 -0.00667 -0.25209 0.00544 0.05631 -0.12227 0.27939 0.09211 -0.07686 -0.05097 -0.07544 -0.22198 -0.01052 0.00939 0.20209 -0.21205 -0.09483 0.85495 -0.64167 -0.64689 0.03413 -0.18736 0.02778 0.10424 -0.13545 0.07674 0.13536 -0.66393 -1.12527 1.53628 -0.60531 -0.44179 0.04692 0.34580 -0.13041 -0.04445 -0.13374 0.17217 -0.23465 0.27676 -0.03795 0.20161 -0.10495 -0.01478 -0.01653 -0.00583 0.00861 -0.02579 -0.00937 -0.08295 0.03999 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 1.21160 0.79274 1.05618 1.26662 1.35759 0.25962 0.44142 0.55056 0.01335 0.02446 0.02123 1.15901 0.83133 0.81334 0.71223 0.89748 0.95547 1.27241 0.10480 0.18254 0.51614 1.15942 0.83095 0.85628 0.79029 0.85700 1.19253 0.99501 0.12595 0.49490 0.19372 1.17440 0.81405 0.77373 0.26467 0.85738 0.93211 0.79523 -0.09123 -0.18347 0.18610 1.17424 0.81410 0.74390 0.51071 0.90061 0.93608 0.83337 0.01464 0.20995 0.24797 1.17428 0.81414 0.74806 0.52223 0.95098 0.90887 0.79743 0.12443 0.08755 0.25059 1.17444 0.81401 0.74864 0.63891 0.82710 0.91615 0.82763 -0.06135 0.02574 0.27634 1.17439 0.81412 0.75796 0.50178 0.92064 0.94639 0.75281 -0.07785 0.15357 0.24641 1.17431 0.81413 0.75046 0.49796 0.94326 0.89987 0.80425 0.13191 -0.02757 0.23582 0.51634 0.24527 0.51367 0.20746 0.51973 0.24737 0.51697 0.23806 0.50567 0.21688 0.50932 0.20800 0.51147 0.21833 -3.9531 -1.5324 -1.0254 4.3620 -54.6170 -54.4705 -65.4430 10.2275 3.1969 0.1814 3.5598 3.7063 -7.2662 10.2275 3.1969 0.1814 -132.5209 35.3498 0.5367 -34.6230 -10.4106 -8.8280 -33.2412 10.1017 1.3039 -0.5713 -1623.1727 -489.3475 -82.8099 196.0739 27.0118 120.4080 -2.5221 8.0050 -0.6870 -358.4577 -316.8477 -114.6914 -1.1541 -1.5845 35.0025 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;s2;s4;s4;s1s5;s6;s7s8;s5;s6;s8;s9;s2;s3;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 5.343955 0.000000 6.639233 1.390150 0.000000 4.254136 1.405756 2.445641 0.000000 2.914545 2.436502 3.728386 1.426583 0.000000 4.778861 2.471189 2.893157 1.421918 2.460360 0.000000 1.974081 3.713849 4.882549 2.437848 1.404295 2.804818 0.000000 4.242649 3.746600 4.301034 2.448169 2.822530 1.408941 2.413579 0.000000 2.927771 4.264706 5.155963 2.859276 2.471404 2.468046 1.409728 1.416432 0.000000 3.004030 2.673255 4.062187 2.195943 1.095509 3.457649 2.176759 3.917987 3.458380 0.000000 5.871632 2.696386 2.549159 2.168652 3.442768 1.092987 3.897666 2.190523 3.464219 4.351742 0.000000 5.097391 4.634526 4.957991 3.438908 3.918506 2.168168 3.408117 1.095976 2.169633 5.013957 2.521012 0.000000 3.035690 5.357058 6.227800 3.951702 3.459260 3.460814 2.186086 2.194071 1.092437 4.356508 4.373912 2.515864 0.000000 5.336509 1.023990 2.096074 2.094235 2.598259 3.379724 3.994703 4.541178 4.819676 2.391557 3.711966 5.504987 5.893601 0.000000 7.222588 2.067054 1.020198 3.102688 4.343500 3.471335 5.487218 4.848962 5.737680 4.632523 3.026131 5.441895 6.793704 2.607212 0.000000 7.204594 2.068458 1.020517 3.092159 4.330024 3.459461 5.470360 4.833469 5.719937 4.621439 3.019207 5.426945 6.774745 2.602752 1.748494 0.000000 2.8401894 0.5043813 0.4294408 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 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 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= 2233 LenP2D= 8253. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 105 RedAO= T EigKep= 8.03D-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 -355.047414060364 -355.088904842602 -0.041490782238 -355.202764144283 -0.113859301681 -355.202940779402 -0.000176635120 -355.210974667165 -0.008033887763 -355.211106876535 -0.000132209370 -355.211123036788 -0.000016160253 -355.211124739020 -0.000001702232 -355.211124927710 -0.000000188690 -355.211124959842 -0.000000032132 -355.211124962192 -0.000000002350 -355.211124962231 -0.000000000039 -355.211124962243 -0.000000000012 -355.211124962 13 3.451411192235e+02 -1.604147938250e+03 5.125868133820e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=16477509. IVT= 52917 IEndB= 52917 NGot= 939524096 MDV= 923983785 LenX= 923983785 LenY= 923972319 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. -1.55528343e+00 -6.02894212e-01 -4.03423556e-01 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 0.023096236 -0.014209666 -0.000545034 0.041495881 -0.013477137 0.012598757 -0.025469101 0.005839514 -0.008622176 -0.031937149 -0.005748760 0.003179221 0.010330417 -0.018752440 -0.000077807 -0.006021878 0.025512008 -0.000728191 -0.018095895 0.008287638 0.001217497 -0.003914026 -0.000584935 0.000208817 0.021024506 0.012176406 -0.000788397 0.000419921 -0.005962379 -0.000155696 -0.007395620 -0.003681272 0.000128026 0.000522063 0.005818607 0.000043032 0.005670738 0.000638390 -0.000329355 0.005600156 -0.009915326 -0.002083506 -0.009195504 0.005000375 0.013672505 -0.006130744 0.009058977 -0.017717692 0.041495881 0.012750291 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -355.225726121415 -355.225772840141 -0.000046718726 -355.225772786666 0.000000053475 -355.225773619427 -0.000000832761 -355.225773815278 -0.000000195851 -355.225773836875 -0.000000021598 -355.225773837013 -0.000000000138 -355.225773837100 -0.000000000087 -355.225773837107 -0.000000000007 -355.225773837110 -0.000000000003 -355.225773837 10 3.445840986997e+02 -1.593184328898e+03 5.074874591645e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=16476898. IVT= 52917 IEndB= 52917 NGot= 939524096 MDV= 923983785 LenX= 923983785 LenY= 923972319 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. (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 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 -14.044787 -14.022517 -9.953984 -9.952255 -9.908056 -9.907659 -9.901133 -9.896297 -0.911946 -0.791417 -0.749758 -0.721656 -0.664090 -0.649953 -0.557814 -0.539148 -0.491654 -0.479813 -0.472259 -0.436065 -0.399525 -0.386481 -0.367816 -0.344344 -0.325013 -0.304636 -0.287517 -0.252716 -0.245238 -0.213786 -0.211615 -0.176868 -0.038852 -0.037252 -0.021057 0.045446 0.048741 0.057773 0.059157 0.071572 0.106066 0.120866 0.138246 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-0.07023 0.01508 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 1.21353 0.78247 1.04618 1.26121 1.35497 0.27793 0.45968 0.56461 0.01326 0.02528 0.02348 1.15903 0.83139 0.80910 0.71699 0.87990 0.95666 1.27452 0.09802 0.18422 0.50192 1.15909 0.83156 0.81686 0.72024 0.88929 1.24685 0.97624 0.18465 0.54824 0.20817 1.17447 0.81407 0.77470 0.29742 0.85248 0.92208 0.77786 -0.09103 -0.19356 0.19403 1.17428 0.81414 0.74388 0.53104 0.88672 0.93065 0.82997 0.01939 0.20200 0.25607 1.17432 0.81417 0.74767 0.53019 0.94268 0.89255 0.79843 0.13086 0.09340 0.25796 1.17456 0.81399 0.75322 0.63857 0.79454 0.90022 0.81860 -0.02706 0.00487 0.26746 1.17443 0.81415 0.75813 0.51334 0.90933 0.93930 0.74950 -0.07965 0.14837 0.24981 1.17435 0.81418 0.75019 0.51973 0.93523 0.88913 0.80342 0.12308 -0.00075 0.24344 0.51181 0.24942 0.51024 0.22373 0.51540 0.25962 0.51267 0.23931 0.49816 0.21207 0.49664 0.19877 0.49655 0.19953 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 -0.022589 -0.411742 -0.581207 0.477482 -0.388139 -0.382228 -0.138976 -0.176729 -0.251976 0.238775 0.266039 0.224979 0.248022 0.289775 0.304596 0.303918 0.00000 -1.82680649e+00 -2.57798113e-01 -9.10150321e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6433 -0.6553 -0.2313 4.6950 -53.9673 -55.5246 -65.2485 7.0931 0.7136 0.3960 4.2795 2.7222 -7.0017 7.0931 0.7136 0.3960 -149.7603 38.2776 0.4982 -32.2726 8.5255 -1.6756 -38.6621 10.9147 0.2032 -0.3380 -1672.6460 -504.1782 -84.7082 137.8263 -23.9410 119.5852 2.8505 -30.4191 1.9583 -392.2344 -316.7109 -118.3446 1.9317 -9.7626 37.2753 0 -355.2257738 3.471E-9 4.663E-5 3.1817043,2.0238859,-5.2055902,5.2735675,0.5305552,0.2944441 C01 [X(C6H7Br1N2)] -1.8268065 -0.2577981 -0.091015 @ -0.000002355 0.000014615 -0.000002452 0.000165558 -0.000105320 -0.000098186 -0.000120116 0.000121484 0.000008685 0.000025064 0.000016463 0.000033657 -0.000016272 -0.000012160 0.000006986 -0.000007329 -0.000062732 0.000018591 -0.000004791 0.000054803 0.000003245 -0.000025611 0.000060600 -0.000004649 0.000011790 -0.000070180 -0.000009934 0.000006979 0.000018093 -0.000017083 0.000009684 0.000015832 -0.000011617 -0.000013789 -0.000012605 -0.000002116 -0.000012441 0.000007889 0.000010849 -0.000020724 0.000013699 0.000040591 -0.000009521 -0.000023739 0.000031610 0.000013873 -0.000036742 -0.000008177 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;s2;s4;s4;s1s5;s6;s7s8;s5;s6;s8;s9;s2;s3;s3;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000033758 EM64L-G09RevD.01 2-May-2017 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;s2;s4;s4;s1s5;s6;s7s8;s5;s6;s8;s9;s2;s3;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1280.inp" -scrdir="/scratch/" chk=000033758-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 000033758 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| 0.000192 0.000047 0.021476 0.007536 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.121665e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 385.8869797203 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;s2;s4;s4;s1s5;s6;s7s8;s5;s6;s8;s9;s2;s3;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 5.343955 0.000000 6.639233 1.390150 0.000000 4.254136 1.405755 2.445640 0.000000 2.914545 2.436501 3.728385 1.426583 0.000000 4.778862 2.471189 2.893157 1.421919 2.460360 0.000000 1.974080 3.713849 4.882549 2.437849 1.404296 2.804819 0.000000 4.242649 3.746600 4.301034 2.448170 2.822531 1.408942 2.413579 0.000000 2.927771 4.264706 5.155964 2.859277 2.471404 2.468046 1.409728 1.416432 0.000000 3.004030 2.673255 4.062186 2.195943 1.095509 3.457649 2.176759 3.917987 3.458380 0.000000 5.871632 2.696387 2.549160 2.168652 3.442769 1.092987 3.897667 2.190524 3.464219 4.351743 0.000000 5.097391 4.634525 4.957991 3.438908 3.918506 2.168168 3.408117 1.095975 2.169633 5.013957 2.521012 0.000000 3.035691 5.357058 6.227800 3.951703 3.459261 3.460815 2.186087 2.194071 1.092437 4.356508 4.373913 2.515864 0.000000 5.336508 1.023990 2.096074 2.094234 2.598258 3.379724 3.994703 4.541178 4.819676 2.391557 3.711967 5.504986 5.893602 0.000000 7.222588 2.067054 1.020198 3.102688 4.343499 3.471334 5.487218 4.848962 5.737680 4.632523 3.026131 5.441895 6.793705 2.607213 0.000000 7.204595 2.068459 1.020517 3.092159 4.330024 3.459461 5.470361 4.833469 5.719937 4.621439 3.019208 5.426945 6.774746 2.602752 1.748494 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;s2;s4;s4;s1s5;s6;s7s8;s5;s6;s8;s9;s2;s3;s3;/rC:;;;;;;;;;;;;;;;; 2.8401889 0.5043813 0.4294408 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= 2233 LenP2D= 8253. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 105 RedAO= T EigKep= 8.03D-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= 104 105 105 105 105 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -355.077938749932 -355.111326123745 -0.033387373813 -355.214893440587 -0.103567316842 -355.215140041716 -0.000246601130 -355.225514161616 -0.010374119900 -355.225709895801 -0.000195734185 -355.225731723192 -0.000021827391 -355.225733978539 -0.000002255347 -355.225734535571 -0.000000557032 -355.225734558434 -0.000000022863 -355.225734563291 -0.000000004857 -355.225734563353 -0.000000000062 -355.225734563375 -0.000000000022 -355.225734563 13 3.445841175881e+02 -1.593184349734e+03 5.074875178621e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=16477070. 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=16469243. 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. 48 vectors produced by pass 0 Test12= 4.58D-15 1.96D-09 XBig12= 2.85D+02 8.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.58D-15 1.96D-09 XBig12= 5.75D+01 1.65D+00. 48 vectors produced by pass 2 Test12= 4.58D-15 1.96D-09 XBig12= 4.61D-01 1.03D-01. 48 vectors produced by pass 3 Test12= 4.58D-15 1.96D-09 XBig12= 3.65D-04 3.61D-03. 36 vectors produced by pass 4 Test12= 4.58D-15 1.96D-09 XBig12= 3.71D-08 2.79D-05. 7 vectors produced by pass 5 Test12= 4.58D-15 1.96D-09 XBig12= 2.53D-12 2.40D-07. 1 vectors produced by pass 6 Test12= 4.58D-15 1.96D-09 XBig12= 5.91D-16 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 236 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.098 0.455 95.432 -0.017 0.071 39.553 260.861 -2.140 192.708 -0.184 0.266 56.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT356.200S Tue May 2 13:05:26 2017 -14.04478 -14.02253 -9.95398 -9.95225 -9.90805 -9.90766 -9.90113 -9.89630 -0.91194 -0.79141 -0.74976 -0.72166 -0.66409 -0.64995 -0.55781 -0.53915 -0.49165 -0.47982 -0.47226 -0.43606 -0.39952 -0.38648 -0.36782 -0.34434 -0.32501 -0.30464 -0.28751 -0.25271 -0.24522 -0.21379 -0.21161 -0.17687 -0.03886 -0.03725 -0.02105 0.04543 0.04873 0.05776 0.05914 0.07156 0.10607 0.12087 0.13824 0.14455 0.14967 0.16047 0.18006 0.20880 0.22278 0.22758 0.26204 0.28911 0.29251 0.32963 0.33474 0.34504 0.35262 0.35996 0.36912 0.38930 0.39508 0.40144 0.41016 0.41226 0.42312 0.44070 0.45802 0.46536 0.48192 0.48916 0.50252 0.54011 0.55497 0.56000 0.61614 0.63005 0.63857 0.64103 0.67461 0.74341 0.76872 0.84063 0.90397 0.92823 0.93714 0.94051 0.96377 1.00333 1.01602 1.07560 1.15130 1.19223 1.25000 1.30068 1.42373 1.45975 7.39349 22.27396 22.53289 22.55711 22.64558 22.67997 22.77129 31.39531 31.49516 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 -0.022570 -0.411769 -0.581285 0.477576 -0.388255 -0.382240 -0.138924 -0.176726 -0.251981 0.238790 0.266053 0.224988 0.248018 0.289770 0.304621 0.303933 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 -0.022570 -0.121999 0.027268 0.477576 -0.149465 -0.116187 -0.138924 0.048262 -0.003963 0.00000 1.75402143e+00 -5.78388703e-01 1.67224005e-02 1.48097957e+02 4.54943617e-01 9.54322908e+01 -1.74472600e-02 7.11970730e-02 3.95527692e+01 -10.9339 -8.3498 -0.0004 -0.0003 0.0004 5.0313 71.9193 155.3618 164.2765 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 71.8667 155.3612 164.2731 211.6312 259.3668 270.8537 280.5858 291.2365 432.1333 452.6089 544.0647 582.6495 619.4661 664.9855 688.3870 775.4015 832.6618 849.8048 888.3447 969.3234 976.1333 1055.7490 1086.3376 1162.4785 1174.8110 1214.9392 1272.5866 1325.2030 1361.0519 1417.1018 1471.6990 1489.6766 1576.6762 1611.1859 1658.3251 3136.3573 3140.8668 3174.8364 3183.3649 3470.8745 3485.0129 3616.4002 3.6388 6.1145 4.4039 3.1218 2.8778 1.2436 1.5947 6.2781 2.9790 5.6855 2.1518 1.5235 6.4440 7.6360 2.0851 1.3288 5.8719 1.6113 1.3876 5.5916 1.3100 2.0835 1.5713 1.3219 2.2964 1.1864 1.3701 2.3888 3.3379 3.6008 2.7341 1.7636 4.2158 4.5287 1.2110 1.0881 1.0917 1.0920 1.0973 1.0652 1.0503 1.1081 0.0111 0.0870 0.0700 0.0824 0.1141 0.0538 0.0740 0.3137 0.3278 0.6862 0.3753 0.3047 1.4569 1.9895 0.5822 0.4707 2.3987 0.6856 0.6452 3.0954 0.7354 1.3682 1.0926 1.0525 1.8674 1.0318 1.3073 2.4717 3.6432 4.2604 3.4890 2.3059 6.1747 6.9265 1.9622 6.3065 6.3456 6.4853 6.5514 7.5604 7.5154 8.5383 11.6932 2.2397 6.7460 3.2751 31.1226 94.4782 280.4177 6.2551 3.5929 0.8779 23.3986 16.9549 1.7303 27.8001 34.9367 49.2000 48.7286 40.5841 3.9852 23.9262 2.8666 13.7819 4.0219 10.8860 7.6089 2.3400 1.6662 6.7926 10.9929 4.8812 107.4290 60.3307 58.3623 159.2036 55.2213 14.8786 4.8858 2.3807 6.6865 13.5148 17.8721 4.7185 35 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.04 0.00 0.00 -0.22 0.00 0.00 0.30 0.00 0.00 -0.15 0.00 0.00 -0.16 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.21 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 0.09 0.00 0.00 -0.13 0.32 -0.01 0.51 -0.34 0.01 0.50 -0.09 0.09 0.00 0.20 0.02 0.00 0.12 0.30 0.00 0.05 -0.13 0.00 0.06 -0.20 0.00 0.00 -0.12 -0.01 0.04 -0.19 0.01 0.00 -0.15 0.00 0.02 -0.19 0.01 0.08 -0.20 0.00 0.00 -0.11 -0.01 -0.03 -0.14 0.00 0.00 -0.22 0.01 0.39 -0.03 0.02 0.15 0.40 0.01 0.14 0.42 0.01 0.00 0.00 0.06 0.00 0.00 0.15 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.28 0.00 0.00 0.22 0.00 0.00 -0.28 0.00 0.00 0.05 0.00 0.00 -0.22 0.00 0.00 -0.37 0.00 0.00 0.49 0.00 0.00 0.17 0.00 0.00 -0.26 0.01 0.00 -0.25 -0.15 0.22 -0.15 0.16 -0.21 -0.14 0.00 0.00 0.00 0.00 0.00 0.24 0.00 0.00 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