Gaussian 09 GINC-KIMIK2033 CBGUSER 000081093 EM64L-G09RevD.01 11-Jun-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 165.97489999999993 0 1 AuxInfo=1/0/N:3,4,5,6,7,8,1,2/CRV:6.2,8.1/rA:18BrN1CCCCCC2HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26637.inp" -scrdir="/scratch/" chk=000081093.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 000081093 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 4 5 9 10 6 11 12 7 13 14 8 15 16 17 18 1.9466 1.1603 1.5335 1.5331 1.0964 1.0964 1.5296 1.0979 1.0978 1.521 1.0976 1.0975 1.4693 1.0963 1.0962 1.0935 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 9 3 3 3 6 6 11 3 3 3 7 7 13 4 4 4 8 8 15 1 1 1 5 5 17 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 111.1006 109.6318 109.6013 109.6551 109.4747 107.2975 112.8474 109.3486 109.2717 109.2611 109.484 106.4239 113.0349 109.1544 109.1821 109.4241 109.4758 106.3492 112.2581 109.4985 109.5278 109.2443 109.2985 106.8652 111.2912 106.4537 106.3923 111.6069 111.6079 109.2247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 2 2 8 8 6 6 12 12 -1 -2 180.0891 estimate D2E/DX2|estimate D2E/DX2 180.0887 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 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 1 17 18 1 17 18 1 17 18 -178.2222 -56.3965 59.7221 60.4168 -177.7575 -61.6389 -57.1078 64.7179 -179.1635 179.7251 57.7035 -58.1672 -58.9276 179.0509 63.1802 58.5364 -63.4851 -179.3559 -179.4099 -57.895 58.9859 58.7151 -179.7701 -62.8891 -57.4737 64.0411 -179.0779 -179.5738 61.6549 -60.8795 -57.7036 -176.4749 60.9907 58.4832 -60.2881 177.1775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 108 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 18 18 18 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= 11061 LenC2= 2186 LenP2D= 7884. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 101 RedAO= T EigKep= 2.47D-03 NBF= 101 NBsUse= 101 1.00D-06 EigRej= -1.00D+00 NBFU= 101 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00319 0.00328 0.00372 0.00488 0.03579 0.03635 0.03722 0.04221 0.04518 0.04831 0.04864 0.04982 0.05622 0.05927 0.06120 0.07873 0.08105 0.08112 0.08167 0.12015 0.12050 0.12086 0.14231 0.16000 0.16023 0.16288 0.17830 0.21594 0.21900 0.22132 0.22663 0.23481 0.28985 0.29219 0.29669 0.29973 0.33422 0.33918 0.33932 0.33953 0.33975 0.34082 0.34095 0.34110 0.34338 0.34409 0.35836 1.15526 RFO step: Lambda=-2.22568940D-06. 1 2 3 0.00188278 0.00000197 0.00000000 0.00000522 0.00000505 0.00000505 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.84457 2.25640 2.92031 2.93059 2.09692 2.09687 2.93828 2.09052 2.09053 2.89200 2.09042 2.09047 2.78443 2.09298 2.09299 2.08127 2.08129 1.95051 1.91056 1.91071 1.91406 1.91407 1.86181 1.94522 1.91898 1.91882 1.90670 1.90672 1.86563 1.93844 1.91601 1.91592 1.91244 1.91240 1.86727 1.96999 1.91870 1.91895 1.89449 1.89426 1.86419 1.94047 1.82443 1.82452 1.96893 1.96897 1.92580 3.12965 3.13396 3.14108 -1.02516 1.02422 1.01709 3.13403 -1.09977 -1.01800 1.09895 -3.13486 -3.13951 1.02598 -1.02192 -1.01754 -3.13524 1.10005 1.02151 -1.09619 3.13910 -3.14011 -1.02223 1.02531 1.01899 3.13688 -1.09877 -1.01622 1.10166 -3.13398 3.14139 1.09832 -1.09860 -1.02200 -3.06507 1.02120 1.02174 -1.02133 3.06494 0.00018 -0.00129 -0.00002 0.00004 -0.00006 -0.00004 0.00001 0.00000 0.00000 0.00005 0.00000 0.00000 -0.00016 -0.00008 -0.00008 -0.00004 -0.00004 -0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00009 -0.00005 -0.00004 0.00001 0.00001 -0.00002 0.00021 -0.00010 -0.00009 -0.00002 -0.00002 0.00001 -0.00004 0.00004 0.00002 -0.00001 0.00000 -0.00002 0.00004 0.00005 0.00004 -0.00005 -0.00005 -0.00001 -0.00011 0.00001 0.00000 0.00004 -0.00003 0.00002 0.00006 -0.00002 -0.00002 0.00002 -0.00005 -0.00001 -0.00006 0.00004 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00006 0.00005 0.00045 -0.00032 0.00002 0.00008 -0.00010 -0.00009 0.00007 -0.00002 -0.00003 0.00015 -0.00003 -0.00003 -0.00009 -0.00010 -0.00011 -0.00008 -0.00008 0.00011 -0.00005 -0.00006 -0.00001 -0.00004 0.00005 0.00046 -0.00028 -0.00027 0.00017 0.00019 -0.00030 0.00082 -0.00013 -0.00010 -0.00017 -0.00017 -0.00029 0.00002 0.00014 0.00010 -0.00007 -0.00008 -0.00013 0.00059 0.00109 0.00108 -0.00086 -0.00086 -0.00080 0.00096 0.00090 0.00062 0.00095 0.00025 0.00060 0.00092 0.00023 0.00060 0.00093 0.00023 -0.00023 -0.00046 0.00003 -0.00023 -0.00046 0.00003 -0.00019 -0.00043 0.00007 -0.00003 0.00000 -0.00001 -0.00009 -0.00006 -0.00007 0.00007 0.00010 0.00009 0.00014 -0.00108 0.00133 0.00039 -0.00083 0.00158 -0.00016 -0.00138 0.00103 -0.00002 -0.00089 -0.00015 -0.00006 -0.00013 -0.00009 -0.00021 0.00001 0.00002 0.00004 0.00003 0.00001 -0.00041 -0.00019 -0.00016 -0.00003 -0.00004 -0.00048 0.00033 0.00020 -0.00015 -0.00016 0.00029 0.00021 -0.00015 -0.00003 0.00020 0.00019 -0.00045 0.00046 -0.00065 -0.00053 0.00054 0.00054 -0.00038 -0.00036 0.00014 0.00002 -0.00001 0.00018 0.00003 -0.00015 -0.00021 -0.00029 0.00033 0.00031 -0.00008 -0.00254 -0.00064 0.00034 0.00063 -0.00002 0.00062 0.00091 0.00026 -0.00004 0.00025 -0.00040 -0.00127 -0.00181 -0.00065 -0.00127 -0.00181 -0.00065 -0.00109 -0.00163 -0.00047 -0.00077 -0.00092 -0.00078 -0.00086 -0.00101 -0.00087 -0.00054 -0.00069 -0.00055 -0.00011 0.00005 -0.00037 -0.00027 -0.00011 -0.00053 -0.00010 0.00005 -0.00036 0.00042 -0.00120 -0.00013 0.00002 -0.00023 -0.00018 -0.00014 -0.00001 0.00000 0.00019 0.00000 -0.00002 -0.00050 -0.00029 -0.00027 -0.00010 -0.00011 -0.00037 0.00028 0.00014 -0.00016 -0.00020 0.00034 0.00067 -0.00043 -0.00030 0.00037 0.00039 -0.00075 0.00128 -0.00079 -0.00064 0.00037 0.00037 -0.00067 -0.00033 0.00028 0.00013 -0.00007 0.00010 -0.00010 0.00044 0.00088 0.00079 -0.00051 -0.00054 -0.00084 -0.00158 0.00026 0.00096 0.00158 0.00023 0.00122 0.00183 0.00048 0.00056 0.00118 -0.00017 -0.00149 -0.00227 -0.00061 -0.00150 -0.00227 -0.00061 -0.00128 -0.00206 -0.00040 -0.00080 -0.00092 -0.00080 -0.00095 -0.00107 -0.00094 -0.00048 -0.00060 -0.00047 0.00003 -0.00104 0.00096 0.00012 -0.00095 0.00106 -0.00026 -0.00133 0.00067 3.84500 2.25520 2.92018 2.93061 2.09669 2.09669 2.93813 2.09051 2.09053 2.89219 2.09042 2.09045 2.78393 2.09269 2.09271 2.08117 2.08118 1.95014 1.91084 1.91085 1.91391 1.91387 1.86216 1.94589 1.91855 1.91852 1.90707 1.90711 1.86487 1.93972 1.91523 1.91528 1.91281 1.91277 1.86660 1.96966 1.91898 1.91908 1.89442 1.89436 1.86409 1.94091 1.82531 1.82530 1.96841 1.96843 1.92496 3.12808 3.13422 -3.14114 -1.02358 1.02446 1.01830 3.13587 -1.09929 -1.01744 1.10013 -3.13503 -3.14100 1.02371 -1.02253 -1.01903 -3.13751 1.09943 1.02023 -1.09825 3.13870 -3.14091 -1.02315 1.02452 1.01804 3.13581 -1.09971 -1.01670 1.10107 -3.13445 3.14141 1.09727 -1.09763 -1.02188 -3.06602 1.02226 1.02147 -1.02266 3.06561 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001288 0.000150 0.006129 0.001883 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.787765e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 4 5 9 10 6 11 12 7 13 14 8 15 16 17 18 2.0345 1.194 1.5454 1.5508 1.1096 1.1096 1.5549 1.1063 1.1063 1.5304 1.1062 1.1062 1.4735 1.1076 1.1076 1.1014 1.1014 -DE/DX = 0.0002|-DE/DX = -0.0013|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 4 4 4 5 5 9 3 3 3 6 6 11 3 3 3 7 7 13 4 4 4 8 8 15 1 1 1 5 5 17 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 111.756 109.4669 109.4755 109.6678 109.6679 106.6739 111.4527 109.9495 109.9402 109.2461 109.2469 106.8925 111.0645 109.7795 109.7741 109.5747 109.5723 106.9867 112.8722 109.9335 109.9478 108.5466 108.5331 106.8101 111.1807 104.5322 104.537 112.8113 112.8135 110.3401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A31 2 8 6 12 -1 179.316 -DE/DX|=|-0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 1 17 18 1 17 18 1 17 -180.0293 -58.7371 58.6837 58.2747 179.567 -63.0122 -58.3273 62.965 -179.6142 -179.8805 58.7841 -58.5519 -58.3005 -179.6358 63.0282 58.5284 -62.807 179.857 -179.9151 -58.5692 58.7461 58.3839 179.7298 -62.9549 -58.2252 63.1206 -179.564 179.9882 62.929 -62.9451 -58.5565 -175.6156 58.5103 58.5412 -58.5179 -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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.97489999999993 AuxInfo=1/0/N:3,4,5,6,7,8,1,2/CRV:6.2,8.1/rA:18BrN1CCCCCC2HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 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 17 H 1S 2S 18 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 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 C 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 H 1S|2S|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|17 H 1S|2S|18 H 1S|2S 1.21164 0.77036 1.11167 1.19123 1.36495 0.32417 0.39481 0.54869 0.02865 0.02201 0.02611 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-0.4416 -651.5793 -633.4002 -48.1656 0.5643 -0.5045 -33.2149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.97489999999993 AuxInfo=1/0/N:3,4,5,6,7,8,1,2/CRV:6.2,8.1/rA:18BrN1CCCCCC2HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 9.029912 0.000000 4.376306 5.009964 0.000000 5.512615 3.565271 1.545363 0.000000 2.954822 6.108540 1.550801 2.563146 0.000000 6.884772 2.667434 2.561905 1.554870 3.945561 0.000000 2.034461 7.479263 2.540289 3.917580 1.530379 5.102169 0.000000 8.036215 1.194036 3.881755 2.523814 5.086321 1.473457 6.390786 0.000000 4.679604 5.311732 1.109642 2.182294 2.189666 2.786740 2.772243 4.161284 0.000000 4.680829 5.313068 1.109615 2.182386 2.189648 2.787288 2.774057 4.162571 1.780202 0.000000 5.601262 3.621456 2.185984 1.106255 2.799899 2.185266 4.218715 2.767392 3.099634 2.538412 0.000000 5.599551 3.620172 2.185869 1.106261 2.799332 2.185281 4.217028 2.766199 2.538475 3.099613 1.777310 0.000000 3.093707 6.154762 2.188542 2.799049 1.106200 4.243429 2.167973 5.223615 3.103916 2.542597 2.580157 3.133311 0.000000 3.093533 6.151349 2.188493 2.797127 1.106228 4.241826 2.167962 5.220668 2.544012 3.103875 3.131123 2.577424 1.778323 0.000000 7.084852 3.200069 2.798078 2.195117 4.241963 1.107558 5.225838 2.106162 2.563947 3.121038 3.102675 2.543316 4.783704 4.439966 0.000000 7.087496 3.199437 2.799713 2.195304 4.243452 1.107562 5.228848 2.105992 3.122667 2.566340 2.542414 3.102813 4.441643 4.783612 1.778453 0.000000 2.544898 7.759330 2.848113 4.278211 2.204991 5.302234 1.101361 6.642457 2.628563 3.184653 4.814832 4.466710 3.105898 2.535988 5.192417 5.496763 0.000000 2.544977 7.762207 2.848280 4.279604 2.205027 5.303679 1.101372 6.644944 3.182051 2.630686 4.470353 4.814571 2.536003 3.105925 5.494218 5.196959 1.808116 0.000000 8.6433596 0.2706214 0.2646103 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 11061 LenC2= 2179 LenP2D= 7854. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 101 RedAO= T EigKep= 2.45D-03 NBF= 101 NBsUse= 101 1.00D-06 EigRej= -1.00D+00 NBFU= 101 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -302.175948908527 -302.195810134438 -0.019861225911 -302.297310032150 -0.101499897712 -301.896760258842 0.400549773308 -302.292695365436 -0.395935106594 -302.341898852789 -0.049203487353 -302.341999395794 -0.000100543005 -302.342026493491 -0.000027097698 -302.342032077580 -0.000005584088 -302.342032158266 -0.000000080686 -302.342032162460 -0.000000004194 -302.342032162567 -0.000000000107 -302.342032162573 -0.000000000006 -302.342032162575 -0.000000000002 -302.342032163 14 2.922504803095e+02 -1.316558207693e+03 4.118265185345e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14249184. IVT= 50401 IEndB= 50401 NGot= 939524096 MDV= 926204720 LenX= 926204720 LenY= 926194078 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= 5151 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.47911960e-01 -1.22121366e+00 2.78672816e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.020554113 0.015124977 0.000196100 -0.061631970 0.040224974 -0.000782893 -0.000700363 0.000816336 0.000328651 0.005663295 0.005720016 -0.000062381 -0.001020437 0.003423672 -0.000125771 -0.003944983 0.000674508 -0.000402382 -0.015218142 -0.012538002 -0.000242946 0.058358519 -0.041184739 0.000877254 -0.000127172 -0.005796557 -0.006057872 -0.000186843 -0.005900270 0.006180031 -0.000124151 0.003732683 0.004446280 -0.000482436 0.003567541 -0.004612302 0.000407365 0.003758450 0.004957817 0.000533376 0.003871014 -0.004982884 -0.001886092 -0.004476997 -0.005359025 -0.001746582 -0.004110504 0.005659303 0.000859418 -0.003431679 -0.004487396 0.000693084 -0.003475424 0.004470415 0.061631970 0.014978220 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -302.346723273612 -302.347732463259 -0.001009189647 -302.347747398370 -0.000014935111 -302.347751716087 -0.000004317717 -302.347752025521 -0.000000309434 -302.347752039244 -0.000000013723 -302.347752047192 -0.000000007948 -302.347752047578 -0.000000000386 -302.347752047597 -0.000000000019 -302.347752047598 -0.000000000002 -302.347752048 10 2.918153894953e+02 -1.308013343654e+03 4.078198095139e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14248368. IVT= 50401 IEndB= 50401 NGot= 939524096 MDV= 926204720 LenX= 926204720 LenY= 926194078 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= 5151 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 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 -14.018581 -9.961873 -9.956838 -9.954417 -9.929429 -9.925519 -9.923240 -0.841192 -0.772332 -0.751619 -0.709237 -0.646818 -0.575421 -0.550632 -0.472971 -0.463872 -0.436422 -0.411386 -0.388411 -0.386813 -0.362400 -0.337483 -0.330320 -0.319731 -0.312240 -0.303567 -0.293036 -0.291284 -0.245226 -0.244466 -0.060348 -0.017986 -0.013899 0.033990 0.037540 0.040275 0.053521 0.079652 0.094849 0.108949 0.122064 0.124603 0.137356 0.151101 0.159142 0.162910 0.170647 0.181402 0.192665 0.211023 0.215581 0.217236 0.235280 0.267980 0.276294 0.283164 0.292879 0.306889 0.325418 0.342845 0.355168 0.375736 0.395240 0.414618 0.415627 0.429759 0.440680 0.451310 0.465631 0.472973 0.474896 0.512250 0.573491 0.624468 0.677727 0.688380 0.815736 0.834066 0.902937 0.932965 0.961162 0.969231 0.978629 1.018324 1.060943 1.102632 1.103403 1.114894 1.165834 1.180761 1.267650 1.299859 1.440389 6.513510 22.418098 22.505746 22.552435 22.601346 22.632532 22.644893 31.478586 22.048001 15.958711 15.957471 15.949505 15.958305 15.958267 15.957604 2.204745 1.178029 1.121857 1.179960 1.371808 1.407766 1.195547 1.352355 0.840235 0.918636 1.119857 1.016306 1.117878 1.215265 1.097346 1.294911 1.177380 1.044615 1.880829 1.417739 1.480920 0.766082 0.719764 1.316194 1.761651 1.716171 0.357968 0.273915 0.598946 1.259995 0.872108 0.786151 0.943647 1.202276 1.396908 1.046530 1.215877 1.159958 1.072805 1.443827 1.124932 1.396153 1.289789 1.708329 1.340603 1.474658 1.081144 1.050541 1.282145 1.276900 1.991517 1.561343 1.334136 1.488067 1.472151 1.776395 1.248021 1.821432 2.346777 2.168896 1.065363 1.751551 1.403955 1.073684 1.941608 1.775990 1.887220 1.765456 2.430255 3.848694 3.118077 3.137027 3.308832 3.104981 3.177204 2.393780 2.991692 2.611171 2.578730 2.511136 2.560740 2.678893 2.790580 2.807526 3.730338 2.830695 3.087430 57.411962 57.411870 57.407970 57.395882 57.378315 57.372565 80.061136 2.918153894953D+02 PT452S 2017-06-11T15:42:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br N C C C C C C H H H H H H H H H H 0.005727 0.010748 -0.371472 -0.372933 -0.310161 -0.437839 -0.740426 -0.171935 0.204572 0.202153 0.225610 0.226922 0.231103 0.231330 0.249938 0.250194 0.283332 0.283139 0.00000 -9.92552 -9.92324 -0.84119 -0.77233 -0.75162 -0.70924 -0.64682 -0.57542 -0.55063 -0.47297 -0.46387 -0.43642 -0.41139 -0.38841 -0.38681 -0.36240 -0.33748 -0.33032 -0.31973 -0.31224 -0.30357 -0.29304 -0.29128 -0.24523 -0.24447 -0.06035 -0.01799 -0.01390 0.03399 0.03754 0.04027 0.05352 0.07965 0.09485 0.10895 0.12206 0.12460 0.13736 0.15110 0.15914 0.16291 0.17065 0.18140 0.19267 0.21102 0.21558 0.21724 0.23528 0.26798 0.27629 0.28316 0.29288 0.30689 0.32542 0.34284 0.35517 0.37574 0.39524 0.41462 0.41563 0.42976 0.44068 0.45131 0.46563 0.47297 0.47490 0.51225 0.57349 0.62447 0.67773 0.68838 0.81574 0.83407 0.90294 0.93296 0.96116 0.96923 0.97863 1.01832 1.06094 1.10263 1.10340 1.11489 1.16583 1.18076 1.26765 1.29986 1.44039 6.51351 22.41810 22.50575 22.55243 22.60135 22.63253 22.64489 31.47859 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 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 -14.01858 -9.96187 -9.95684 -9.95442 -9.92943 -9.92552 -9.92324 -0.84119 -0.77233 -0.75162 -0.70924 -0.64682 -0.57542 -0.55063 -0.47297 -0.46387 -0.43642 -0.41139 -0.38841 -0.38681 -0.36240 -0.33748 -0.33032 -0.31973 -0.31224 -0.30357 -0.29304 -0.29128 -0.24523 -0.24447 -0.06035 -0.01799 -0.01390 0.03399 0.03754 0.04027 0.05352 0.07965 0.09485 0.10895 0.12206 0.12460 0.13736 0.15110 0.15914 0.16291 0.17065 0.18140 0.19267 0.21102 0.21558 0.21724 0.23528 0.26798 0.27629 0.28316 0.29288 0.30689 0.32542 0.34284 0.35517 0.37574 0.39524 0.41462 0.41563 0.42976 0.44068 0.45131 0.46563 0.47297 0.47490 0.51225 0.57349 0.62447 0.67773 0.68838 0.81574 0.83407 0.90294 0.93296 0.96116 0.96923 0.97863 1.01832 1.06094 1.10263 1.10340 1.11489 1.16583 1.18076 1.26765 1.29986 1.44039 6.51351 22.41810 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6PZ 3 C 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 H 1S 2S 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 17 H 1S 2S 18 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 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 C 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 H 1S|2S|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|17 H 1S|2S|18 H 1S|2S 1.21357 0.76869 1.08605 1.20534 1.36021 0.32781 0.43025 0.56188 0.02800 0.02331 0.02848 1.16044 0.82962 0.95385 0.75021 0.99860 0.88459 0.82445 0.17739 0.21225 0.22397 1.17430 0.81425 0.72405 0.62377 0.84937 0.88159 0.92260 0.04790 0.13449 0.18285 1.17431 0.81426 0.72635 0.62512 0.83160 0.88057 0.93911 0.03616 0.11506 0.22945 1.17429 0.81423 0.72639 0.61139 0.83487 0.88665 0.94045 0.00924 0.12883 0.18831 1.17425 0.81425 0.72751 0.64127 0.83616 0.89952 0.95318 0.05457 0.13113 0.19472 1.17448 0.81413 0.72814 0.81901 0.76384 0.84426 0.96785 0.10174 0.16952 0.31086 1.17467 0.81377 0.78813 0.33285 0.90247 0.82079 0.77392 0.13937 0.18513 0.22347 0.51262 0.28785 0.51263 0.28764 0.51220 0.26242 0.51219 0.26248 0.51115 0.25812 0.51114 0.25820 0.50471 0.24689 0.50471 0.24679 0.51106 0.21021 0.51105 0.21021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br N C C C C C C H H H H H H H H H H -0.033608 -0.015359 -0.355179 -0.371978 -0.314661 -0.426557 -0.693828 -0.154560 0.199538 0.199729 0.225376 0.225323 0.230733 0.230659 0.248399 0.248504 0.278734 0.278734 0.00000 5.77017639e-01 -1.19990867e+00 1.36878780e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4666 -3.0499 0.0348 3.3844 -96.0885 -57.7789 -57.1597 2.8135 0.0169 0.0186 -25.7462 12.5635 13.1827 2.8135 0.0169 0.0186 -108.7491 -14.8291 1.2711 -45.0789 -42.8108 0.9976 -51.6577 -6.3796 0.3709 -0.0245 -4755.6836 -218.8993 -98.6655 15.1086 4.9840 -82.8367 1.0643 5.0732 0.7717 -675.0439 -661.5388 -47.0485 0.2602 1.4920 -32.9659 0 -302.347752 3.638E-9 2.443E-4 -19.1416427,9.340646,9.8009967,2.0917797,0.0125904,0.0138549 C01 [X(C6H10Br1N1)] 0.5770176 -1.1999087 0.0136879 @ 0.000148098 0.000111408 0.000005150 0.001121225 -0.000636174 -0.000018416 -0.000153461 0.000017478 -0.000008554 -0.000086434 -0.000148873 0.000012336 0.000126284 -0.000239350 -0.000003305 -0.000093541 0.000015171 -0.000024603 0.000144222 0.000085380 0.000001018 -0.000997953 0.000538266 0.000039366 0.000025133 0.000067549 0.000027106 0.000020412 0.000042314 -0.000026141 0.000048951 0.000052040 -0.000033403 0.000042774 0.000048335 0.000029772 -0.000078526 0.000029331 -0.000019942 -0.000060934 0.000026623 0.000027370 -0.000027434 0.000045418 0.000068846 -0.000010213 0.000034050 -0.000076128 -0.000086181 -0.000045431 0.000068454 -0.000082423 -0.000043533 -0.000068926 165.97489999999993 AuxInfo=1/0/N:3,4,5,6,7,8,1,2/CRV:6.2,8.1/rA:18BrN1CCCCCC2HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000081093 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H10BrN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 165.97489999999993 0 1 AuxInfo=1/0/N:3,4,5,6,7,8,1,2/CRV:6.2,8.1/rA:18BrN1CCCCCC2HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15197.inp" -scrdir="/scratch/" chk=000081093-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 000081093 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001125 0.000248 0.006407 0.002351 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.871733e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 306.0303797845 101 227 101 30 30 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.97489999999993 AuxInfo=1/0/N:3,4,5,6,7,8,1,2/CRV:6.2,8.1/rA:18BrN1CCCCCC2HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 9.029912 0.000000 4.376306 5.009964 0.000000 5.512615 3.565271 1.545363 0.000000 2.954821 6.108540 1.550801 2.563147 0.000000 6.884772 2.667434 2.561905 1.554870 3.945561 0.000000 2.034461 7.479264 2.540290 3.917580 1.530379 5.102168 0.000000 8.036216 1.194036 3.881756 2.523814 5.086322 1.473458 6.390787 0.000000 4.679605 5.311732 1.109642 2.182294 2.189667 2.786739 2.772243 4.161283 0.000000 4.680829 5.313068 1.109615 2.182386 2.189648 2.787288 2.774058 4.162572 1.780202 0.000000 5.601262 3.621456 2.185984 1.106255 2.799899 2.185266 4.218716 2.767393 3.099634 2.538412 0.000000 5.599551 3.620172 2.185869 1.106261 2.799333 2.185280 4.217028 2.766198 2.538476 3.099613 1.777310 0.000000 3.093707 6.154762 2.188543 2.799049 1.106201 4.243429 2.167974 5.223616 3.103917 2.542598 2.580156 3.133311 0.000000 3.093534 6.151349 2.188493 2.797127 1.106228 4.241825 2.167963 5.220668 2.544012 3.103875 3.131123 2.577424 1.778323 0.000000 7.084852 3.200069 2.798078 2.195117 4.241963 1.107558 5.225838 2.106162 2.563946 3.121038 3.102674 2.543315 4.783704 4.439965 0.000000 7.087496 3.199437 2.799713 2.195304 4.243452 1.107562 5.228848 2.105992 3.122667 2.566340 2.542414 3.102813 4.441643 4.783612 1.778453 0.000000 2.544899 7.759331 2.848114 4.278212 2.204991 5.302234 1.101361 6.642457 2.628564 3.184653 4.814832 4.466710 3.105899 2.535988 5.192417 5.496763 0.000000 2.544977 7.762207 2.848280 4.279603 2.205026 5.303679 1.101372 6.644944 3.182051 2.630686 4.470352 4.814571 2.536003 3.105924 5.494218 5.196959 1.808116 0.000000 C6H10BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.97489999999993 AuxInfo=1/0/N:3,4,5,6,7,8,1,2/CRV:6.2,8.1/rA:18BrN1CCCCCC2HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 8.6433605 0.2706213 0.2646103 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= 11061 LenC2= 2179 LenP2D= 7854. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 101 RedAO= T EigKep= 2.45D-03 NBF= 101 NBsUse= 101 1.00D-06 EigRej= -1.00D+00 NBFU= 101 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -302.195966013000 -302.202330625122 -0.006364612123 -302.294097108553 -0.091766483431 -301.927834689181 0.366262419372 -302.306407290416 -0.378572601235 -302.347627185875 -0.041219895459 -302.347730400498 -0.000103214622 -302.347752406516 -0.000022006019 -302.347756663385 -0.000004256868 -302.347756722388 -0.000000059003 -302.347756726974 -0.000000004586 -302.347756727156 -0.000000000182 -302.347756727160 -0.000000000004 -302.347756727164 -0.000000000004 -302.347756727 14 2.918154243835e+02 -1.308013404292e+03 4.078198433969e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14248536. IVT= 50569 IEndB= 50569 NGot= 939524096 MDV= 926204552 LenX= 926204552 LenY= 926193910 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= 5151 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523811 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14241373. 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= 5151 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.74D-15 1.75D-09 XBig12= 1.36D+02 4.58D+00. AX will form 57 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.74D-15 1.75D-09 XBig12= 1.04D+02 3.93D+00. 54 vectors produced by pass 2 Test12= 3.74D-15 1.75D-09 XBig12= 4.20D-01 1.17D-01. 54 vectors produced by pass 3 Test12= 3.74D-15 1.75D-09 XBig12= 3.08D-04 2.21D-03. 25 vectors produced by pass 4 Test12= 3.74D-15 1.75D-09 XBig12= 2.78D-08 4.80D-05. 2 vectors produced by pass 5 Test12= 3.74D-15 1.75D-09 XBig12= 2.09D-12 1.71D-07. 1 vectors produced by pass 6 Test12= 3.74D-15 1.75D-09 XBig12= 3.61D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 247 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.013 1.723 69.441 -0.011 -0.009 54.700 179.630 -1.897 121.454 -0.026 -0.012 89.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT365.800S 2017-06-11T15:43:51.000+02:00 -14.01858 -9.96187 -9.95683 -9.95441 -9.92943 -9.92552 -9.92324 -0.84119 -0.77233 -0.75162 -0.70924 -0.64682 -0.57542 -0.55063 -0.47297 -0.46387 -0.43642 -0.41139 -0.38841 -0.38681 -0.36240 -0.33748 -0.33032 -0.31973 -0.31224 -0.30357 -0.29303 -0.29128 -0.24523 -0.24447 -0.06035 -0.01799 -0.01390 0.03397 0.03755 0.04028 0.05352 0.07965 0.09485 0.10895 0.12206 0.12461 0.13735 0.15110 0.15914 0.16291 0.17064 0.18141 0.19267 0.21102 0.21558 0.21723 0.23528 0.26798 0.27630 0.28317 0.29288 0.30689 0.32542 0.34285 0.35518 0.37574 0.39523 0.41462 0.41563 0.42976 0.44068 0.45131 0.46564 0.47294 0.47489 0.51225 0.57349 0.62446 0.67774 0.68838 0.81574 0.83407 0.90294 0.93296 0.96116 0.96924 0.97863 1.01832 1.06095 1.10263 1.10340 1.11489 1.16584 1.18076 1.26764 1.29986 1.44039 6.51352 22.41810 22.50574 22.55243 22.60135 22.63253 22.64489 31.47859 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br N C C C C C C H H H H H H H H H H -0.033606 -0.015376 -0.355171 -0.372008 -0.314673 -0.426512 -0.693829 -0.154548 0.199540 0.199730 0.225379 0.225326 0.230734 0.230662 0.248390 0.248494 0.278734 0.278733 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br N C C C C C C -0.033606 -0.015376 0.044099 0.078697 0.146723 0.070373 -0.136362 -0.154548 0.00000 -4.87651860e-01 1.23896247e+00 9.90280177e-04 1.25013419e+02 1.72311410e+00 6.94412116e+01 -1.07099184e-02 -9.48548444e-03 5.46997980e+01 -0.0003 0.0003 0.0005 3.6041 8.4715 31.5293 57.7936 61.4835 67.4062 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 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 55.0920 61.4791 67.3651 127.8167 138.9208 159.6733 182.1045 325.9310 373.8648 391.6071 529.6552 625.9167 733.5549 751.5442 810.4784 919.5553 923.5599 1004.9633 1031.4146 1041.9790 1060.6396 1077.6786 1121.2465 1212.5329 1220.9181 1253.9871 1270.0462 1295.7147 1298.2263 1302.7608 1340.3328 1355.9505 1449.1842 1452.0163 1468.7572 1473.3258 1487.2707 2195.1547 2963.6529 2986.9957 2999.4451 3003.7253 3010.8264 3037.0523 3047.1819 3059.7478 3073.2193 3132.0845 2.9884 7.4655 2.6478 2.1814 2.1625 5.5701 8.5258 4.4124 3.5428 4.0669 5.9273 4.9576 1.0786 1.1154 1.2623 5.5161 1.3091 4.6499 4.0269 1.1646 2.9069 3.2548 1.2899 1.1697 1.4066 1.2494 1.1875 1.0607 1.1074 1.3260 1.3828 1.5192 1.0816 1.1019 1.0662 1.0902 1.0992 12.4326 1.0588 1.0588 1.0598 1.0592 1.1007 1.1010 1.0563 1.1043 1.1049 1.1112 0.0053 0.0166 0.0071 0.0210 0.0246 0.0837 0.1666 0.2762 0.2918 0.3675 0.9797 1.1443 0.3420 0.3712 0.4886 2.7481 0.6579 2.7669 2.5240 0.7450 1.9267 2.2272 0.9555 1.0133 1.2354 1.1575 1.1285 1.0492 1.0997 1.3259 1.4637 1.6457 1.3384 1.3688 1.3551 1.3943 1.4326 35.2975 5.4790 5.5658 5.6174 5.6303 5.8790 5.9834 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