Gaussian 09 GINC-KIMIK2124 CBGUSER 000092355 EM64L-G09RevD.01 20-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 263.87429999999995 0 1 AuxInfo=1/0/N:8,10,9,6,7,1,2,5,4,3/CRV:8.2,10.1/rA:18BrBrO1NN2CCCCCHHHHHHHH/rB:;;;s3s4;s1;s2s6;s6;s4s7;s4s8;s6;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7426.inp" -scrdir="/scratch/" chk=000092355.chk nprocshared=8 mem=31GB #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 000092355 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 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 3 3 0 2 2 0 0 0 0 0 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 R18 1 2 3 4 4 4 6 6 6 7 7 8 8 8 9 9 10 10 6 7 5 5 9 10 7 8 11 9 12 10 13 14 15 16 17 18 1.9636 1.9673 1.235 1.3123 1.4692 1.4694 1.5252 1.5274 1.0961 1.5346 1.0966 1.529 1.0988 1.0971 1.0997 1.1004 1.0988 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 9 3 1 1 1 7 7 8 2 2 2 6 6 9 6 6 6 10 10 13 4 4 4 7 7 15 4 4 4 8 8 17 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 10 10 4 7 8 11 8 11 11 6 9 12 9 12 12 10 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 112.8582 114.2602 111.6699 109.9096 110.7805 107.6844 105.5133 110.6409 111.8089 110.2184 110.3795 107.438 105.2687 111.7107 111.6397 110.1269 111.5897 110.4296 110.1779 108.7958 109.3239 106.3743 111.5705 110.5355 109.9755 107.9751 110.279 106.3563 111.0068 110.8412 110.2006 109.7019 107.9146 107.0529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 9 10 5 5 5 10 10 10 5 5 5 9 9 9 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 11 2 2 2 6 6 6 12 12 12 6 6 6 13 13 13 14 14 14 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 7 15 16 7 15 16 8 17 18 8 17 18 2 9 12 2 9 12 2 9 12 10 13 14 10 13 14 10 13 14 4 15 16 4 15 16 4 15 16 4 17 18 4 17 18 4 17 18 -80.9892 149.9952 171.7532 51.5911 -65.5463 -57.9078 -178.0699 64.7927 -171.6416 66.1775 -52.1442 58.7486 -63.4323 178.246 70.1979 -170.3296 -46.521 -170.4523 -50.9797 72.8289 -47.1875 72.285 -163.9064 173.2315 52.0893 -65.1294 52.031 -69.1111 173.6702 -72.1491 166.7088 49.4901 175.3012 -63.0426 52.7746 54.1065 175.7627 -68.4202 -70.5504 51.1058 166.9229 -55.9221 66.919 -176.7777 66.1659 -170.993 -54.6897 -178.0542 -55.2131 61.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 108 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= 2775 NPrTT= 13407 LenC2= 2728 LenP2D= 9992. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 118 RedAO= T EigKep= 2.71D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00595 0.00680 0.01092 0.02489 0.02943 0.03497 0.04272 0.04547 0.04995 0.05024 0.05121 0.05577 0.05887 0.06128 0.07232 0.07971 0.08692 0.08954 0.09098 0.09353 0.09728 0.10721 0.12700 0.15392 0.15559 0.16102 0.17509 0.17834 0.22313 0.24790 0.27979 0.28429 0.29109 0.29423 0.31932 0.33689 0.33741 0.33818 0.33888 0.33970 0.34036 0.34090 0.34290 0.35653 0.40819 0.54705 0.93948 RFO step: Lambda=-1.63635000D-06. 1 2 3 0.00204525 0.00000294 0.00000000 0.00006195 0.00006192 0.00006192 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.84679 3.83851 2.42550 2.63017 2.79086 2.77763 2.90184 2.92307 2.08562 2.92840 2.08230 2.92996 2.08824 2.08589 2.08519 2.09036 2.09393 2.08335 2.17065 2.04132 2.06662 2.00557 1.94095 1.88552 1.81132 1.93852 1.93360 1.94978 1.95182 1.86263 1.82486 1.93667 1.94046 1.94329 1.93180 1.91164 1.90873 1.91437 1.91689 1.87964 1.91014 1.87923 1.91579 1.93793 1.92098 1.89925 1.91355 1.91182 1.87803 1.92614 1.93933 1.89415 0.04711 3.08394 2.09479 -0.01348 -2.07839 -0.94063 -3.04890 1.16937 -2.10128 2.06589 0.00995 0.94202 -1.17400 3.05325 1.12744 -3.07815 -0.90520 -3.05519 -0.97759 1.19536 -0.87748 1.20012 -2.91012 3.10765 0.99473 -1.06138 0.97457 -1.13835 3.08872 -1.19399 2.97628 0.92017 3.04633 -1.16465 0.93948 0.91586 2.98807 -1.19099 -1.25548 0.81673 2.92085 -0.91326 1.19411 -2.98701 1.19804 -2.97778 -0.87571 -3.02258 -0.91521 1.18685 0.00002 -0.00005 -0.00087 0.00031 -0.00023 -0.00013 -0.00007 -0.00017 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00003 -0.00002 -0.00027 0.00027 0.00000 -0.00010 0.00000 -0.00003 0.00001 0.00003 -0.00002 0.00001 -0.00005 0.00005 -0.00001 -0.00002 0.00004 -0.00001 -0.00006 0.00005 0.00001 -0.00004 0.00006 -0.00001 -0.00002 -0.00003 0.00001 0.00004 0.00001 -0.00001 0.00006 0.00000 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00004 -0.00002 0.00004 0.00004 0.00004 0.00003 0.00002 0.00003 -0.00002 0.00000 -0.00001 -0.00004 -0.00003 -0.00003 -0.00002 0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00004 0.00002 -0.00003 0.00003 0.00001 -0.00003 -0.00005 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00004 0.00003 0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00021 -0.00031 0.00004 0.00039 -0.00003 0.00039 0.00003 -0.00010 -0.00002 -0.00009 0.00002 -0.00004 0.00000 0.00004 -0.00003 -0.00007 -0.00005 -0.00006 -0.00065 0.00056 -0.00064 -0.00022 -0.00032 0.00006 -0.00013 0.00002 0.00021 0.00014 -0.00019 -0.00015 0.00001 0.00003 0.00014 0.00014 -0.00003 -0.00003 -0.00003 -0.00003 0.00009 0.00004 -0.00048 0.00016 -0.00023 -0.00014 0.00020 0.00049 -0.00017 -0.00006 0.00008 0.00009 -0.00016 0.00023 -0.00041 0.00086 -0.00034 0.00000 -0.00055 -0.00175 -0.00140 -0.00196 0.00004 0.00008 -0.00021 0.00149 0.00153 0.00124 0.00043 0.00014 0.00045 0.00030 0.00001 0.00032 0.00066 0.00037 0.00067 -0.00081 -0.00073 -0.00074 -0.00047 -0.00039 -0.00040 -0.00086 -0.00078 -0.00079 0.00074 0.00055 0.00121 0.00105 0.00086 0.00151 0.00075 0.00055 0.00121 -0.00034 -0.00046 -0.00022 -0.00042 -0.00054 -0.00030 -0.00034 -0.00047 -0.00022 0.00044 0.00009 -0.00090 0.00026 -0.00037 -0.00072 -0.00015 -0.00044 0.00002 0.00032 -0.00004 0.00018 -0.00002 -0.00007 -0.00010 0.00012 0.00008 0.00001 -0.00056 0.00036 -0.00012 0.00003 0.00028 -0.00009 0.00001 0.00061 -0.00059 -0.00025 -0.00039 0.00051 0.00009 -0.00031 0.00039 -0.00027 -0.00039 0.00052 0.00005 -0.00069 0.00054 -0.00002 -0.00009 -0.00041 0.00031 0.00032 -0.00003 -0.00010 0.00015 0.00020 -0.00026 -0.00012 0.00010 -0.00007 0.00092 -0.00270 -0.00434 -0.00443 -0.00424 -0.00070 -0.00080 -0.00060 0.00422 0.00414 0.00426 0.00079 0.00072 0.00084 -0.00033 -0.00015 -0.00044 0.00016 0.00034 0.00005 -0.00015 0.00003 -0.00026 0.00026 0.00104 0.00072 -0.00041 0.00036 0.00005 0.00009 0.00086 0.00055 -0.00046 -0.00082 -0.00076 -0.00012 -0.00049 -0.00043 -0.00021 -0.00057 -0.00051 0.00003 0.00030 0.00020 -0.00002 0.00024 0.00015 -0.00013 0.00013 0.00003 0.00024 -0.00022 -0.00086 0.00065 -0.00043 -0.00038 -0.00008 -0.00050 0.00000 0.00021 -0.00002 0.00015 -0.00002 -0.00004 -0.00013 0.00005 0.00003 -0.00005 -0.00082 0.00128 -0.00065 -0.00019 -0.00005 -0.00003 -0.00013 0.00061 -0.00036 -0.00010 -0.00056 0.00036 0.00010 -0.00029 0.00053 -0.00012 -0.00038 0.00045 0.00004 -0.00072 0.00061 0.00003 -0.00063 -0.00023 0.00009 0.00023 0.00016 0.00038 -0.00011 0.00014 -0.00012 0.00002 -0.00007 0.00015 0.00045 -0.00179 -0.00460 -0.00438 -0.00475 -0.00244 -0.00222 -0.00259 0.00436 0.00432 0.00414 0.00224 0.00220 0.00202 0.00011 -0.00001 0.00000 0.00045 0.00034 0.00035 0.00051 0.00040 0.00041 -0.00055 0.00030 -0.00002 -0.00086 -0.00001 -0.00032 -0.00077 0.00008 -0.00024 0.00027 -0.00027 0.00045 0.00090 0.00036 0.00109 0.00052 -0.00002 0.00071 -0.00025 -0.00014 0.00002 -0.00041 -0.00030 -0.00014 -0.00045 -0.00034 -0.00018 3.84703 3.83829 2.42464 2.63082 2.79043 2.77725 2.90176 2.92256 2.08563 2.92861 2.08228 2.93012 2.08822 2.08585 2.08505 2.09041 2.09395 2.08331 2.16983 2.04260 2.06597 2.00538 1.94091 1.88550 1.81120 1.93913 1.93324 1.94968 1.95126 1.86300 1.82496 1.93637 1.94099 1.94316 1.93142 1.91209 1.90877 1.91365 1.91750 1.87967 1.90951 1.87900 1.91588 1.93816 1.92114 1.89963 1.91344 1.91195 1.87791 1.92616 1.93927 1.89430 0.04756 3.08215 2.09018 -0.01786 -2.08314 -0.94308 -3.05112 1.16678 -2.09692 2.07021 0.01409 0.94426 -1.17180 3.05527 1.12754 -3.07815 -0.90519 -3.05474 -0.97725 1.19571 -0.87698 1.20052 -2.90971 3.10710 0.99504 -1.06140 0.97371 -1.13835 3.08840 -1.19476 2.97636 0.91993 3.04659 -1.16492 0.93993 0.91676 2.98843 -1.18990 -1.25496 0.81671 2.92156 -0.91350 1.19397 -2.98699 1.19763 -2.97808 -0.87585 -3.02303 -0.91555 1.18667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000866 0.000107 0.009851 0.002045 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.594174e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 4 6 6 6 7 7 8 8 8 9 9 10 10 6 7 5 5 9 10 7 8 11 9 12 10 13 14 15 16 17 18 2.0356 2.0313 1.2835 1.3918 1.4769 1.4699 1.5356 1.5468 1.1037 1.5496 1.1019 1.5505 1.1051 1.1038 1.1034 1.1062 1.1081 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 9 3 1 1 1 7 7 8 2 2 2 6 6 9 6 6 6 10 10 13 4 4 4 7 7 15 4 4 4 8 8 17 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 10 10 4 7 8 11 8 11 11 6 9 12 9 12 12 10 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 124.3689 116.9592 118.4088 114.9106 111.2085 108.0325 103.7811 111.069 110.7871 111.7144 111.831 106.7211 104.5569 110.9629 111.1801 111.3421 110.6841 109.5288 109.3624 109.6854 109.8297 107.6955 109.4429 107.6721 109.7668 111.035 110.0642 108.8193 109.6382 109.5391 107.6033 110.3599 111.1156 108.5268 -DE/DX = -0.0003|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 9 10 5 5 5 10 10 10 5 5 5 9 9 9 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 11 2 2 2 6 6 6 12 12 12 6 6 6 13 13 13 14 14 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 3 7 15 16 7 15 16 8 17 18 8 17 18 2 9 12 2 9 12 2 9 12 10 13 14 10 13 14 10 13 14 4 15 16 4 15 16 4 15 16 4 17 18 4 17 18 4 17 2.6992 176.6965 120.0225 -0.7723 -119.0832 -53.8943 -174.6891 67.0 -120.3943 118.3666 0.5704 53.9738 -67.2653 174.9385 64.5973 -176.3648 -51.8641 -175.0496 -56.0117 68.489 -50.2761 68.7618 -166.7375 178.0552 56.9941 -60.8126 55.8386 -65.2226 176.9708 -68.4104 170.5285 52.7218 174.5417 -66.7296 53.828 52.475 171.2037 -68.2387 -71.9338 46.7949 167.3525 -52.3258 68.4174 -171.1431 68.6426 -170.6143 -50.1747 -173.1811 -52.4379 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.87429999999995 AuxInfo=1/0/N:8,10,9,6,7,1,2,5,4,3/CRV:8.2,10.1/rA:18BrBrO1NN2CCCCCHHHHHHHH/rB:;;;s3s4;s1;s2s6;s6;s4s7;s4s8;s6;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.595479 0.000000 6.573757 5.498418 0.000000 4.684879 4.195106 2.085952 0.000000 5.993796 5.150127 1.235021 1.312288 0.000000 1.963581 2.878555 4.926046 2.927175 4.193813 0.000000 2.882177 1.967262 4.101057 2.484182 3.658142 1.525195 0.000000 2.830316 4.265892 4.481690 2.471420 3.658540 1.527388 2.510283 0.000000 4.283078 2.834498 2.827574 1.469184 2.319152 2.532336 1.534567 2.904014 0.000000 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0.01043 0.06770 0.02625 0.01229 -0.02599 0.01750 0.01785 0.01967 0.00546 0.03363 0.03952 0.03232 0.07454 0.03636 -0.11254 0.01849 -0.13662 -0.04595 -0.09875 -0.15022 -0.06602 0.42629 -0.07347 0.24338 -0.04759 -0.24043 -0.20331 -0.25320 -0.85679 -0.42855 0.64135 0.13988 -0.27455 0.19975 0.68090 0.09501 -0.01216 0.10280 0.01562 0.00906 0.00536 -0.00599 0.00491 0.00628 0.01161 0.00315 0.00006 -0.00016 0.00037 0.00023 0.00146 0.00151 0.00323 0.00013 0.00011 -0.00997 -0.00027 0.00343 -0.00770 -0.00152 0.01342 -0.01262 -0.01003 0.03419 0.01106 -0.03283 -0.01141 -0.06398 0.00580 0.00401 -0.05039 0.09478 0.01615 0.06495 0.01324 -0.10315 0.04858 -0.02406 0.00310 -0.01187 0.03842 0.06587 -0.01017 -0.08045 -0.06395 -0.09360 0.04058 -0.03791 -0.23958 0.01196 -0.06666 -0.10293 0.38182 -0.20629 0.19599 1.14582 -0.24462 -0.14771 0.45116 0.68028 -0.62559 0.56368 -0.52190 0.29542 0.07786 0.98652 0.23956 0.61553 0.18409 0.26882 0.18059 0.14038 -0.97320 1.52127 -0.93820 0.71890 -1.20541 -0.10301 0.69924 0.52897 0.16115 0.26955 -0.37075 0.38862 0.37708 0.46351 0.38047 -0.23415 0.33122 0.51456 0.36680 -0.28349 -0.80457 0.08708 0.02997 -0.88334 -0.25923 0.45632 -2.29435 -1.11509 -0.17924 -1.24547 0.47206 0.62234 0.06500 -0.08141 2.58076 0.94886 -1.53084 0.92473 1.05142 -0.03184 -0.79335 -0.33243 -0.01140 -0.38063 -0.11860 -0.08127 -0.06129 0.01819 0.08187 0.02587 -0.02223 -0.01109 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.21338 0.77083 1.04170 1.35348 1.26493 0.24895 0.51839 0.44424 0.02690 0.02684 0.02525 1.21385 0.77085 1.25129 1.08423 1.32287 0.42653 0.29099 0.49151 0.02956 0.02506 0.02586 1.13268 0.85891 0.99174 0.90976 1.29994 0.97481 1.04283 0.41754 0.29345 0.27034 1.15933 0.83067 0.85444 0.67436 0.91015 0.94639 1.20173 -0.02508 0.09896 0.36869 1.16022 0.82974 0.94973 0.85083 0.92537 0.84841 0.99795 0.07225 0.16403 0.14827 1.17445 0.81402 0.72307 0.73470 0.77418 0.88295 0.91524 0.11135 0.06855 0.28972 1.17446 0.81398 0.72480 0.74189 0.83792 0.78381 0.94696 0.08340 0.08037 0.31703 1.17424 0.81417 0.72590 0.61150 0.85093 0.88973 0.94452 0.04291 0.12697 0.18817 1.17429 0.81412 0.73501 0.63160 0.84421 0.85026 0.95974 0.07570 0.12874 0.18905 1.17427 0.81418 0.73515 0.60877 0.89343 0.84098 0.92684 0.12559 0.11717 0.16978 0.51227 0.16038 0.50983 0.14442 0.51115 0.22926 0.51194 0.24119 0.50974 0.20315 0.51243 0.24045 0.51563 0.25990 0.51439 0.22719 -0.8810 -2.0912 1.5483 2.7471 -98.2762 -75.5317 -77.2290 -0.6309 1.1645 -0.2603 -14.5972 8.1473 6.4499 -0.6309 1.1645 -0.2603 124.8646 -47.8709 5.4719 58.4285 -19.2768 5.9739 45.5206 -14.0175 3.9852 3.4529 -2384.9531 -947.0020 -203.8688 23.2289 -14.2023 38.8252 -29.4596 -41.3153 -34.2151 -525.9243 -406.5496 -196.5259 8.8369 -21.5634 17.8913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.87429999999995 AuxInfo=1/0/N:8,10,9,6,7,1,2,5,4,3/CRV:8.2,10.1/rA:18BrBrO1NN2CCCCCHHHHHHHH/rB:;;;s3s4;s1;s2s6;s6;s4s7;s4s8;s6;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.640298 0.000000 6.505221 5.298703 0.000000 4.763673 4.244028 2.255992 0.000000 5.886478 5.310001 1.283518 1.391826 0.000000 2.035635 2.967130 4.839398 2.876493 4.148252 0.000000 2.960322 2.031252 3.892181 2.471053 3.585323 1.535587 0.000000 2.913058 4.378060 4.516266 2.469065 3.518400 1.546821 2.541353 0.000000 4.377838 2.887672 2.767277 1.476859 2.537531 2.542065 1.549641 2.973856 0.000000 4.345859 4.828529 3.587566 1.469860 2.439796 2.547714 2.971032 1.550471 2.531232 0.000000 2.536188 3.054472 5.414223 3.334583 4.709025 1.103663 2.186101 2.207705 2.869783 2.885287 0.000000 3.062438 2.542697 3.802125 2.840945 3.629453 2.189731 1.101907 2.872370 2.204195 3.443777 3.097029 0.000000 3.019786 4.739822 4.434290 2.791120 3.508110 2.180957 2.824773 1.105051 3.393805 2.186183 3.105833 2.714225 0.000000 3.054772 5.140773 5.519462 3.420571 4.431589 2.177886 3.491892 1.103805 3.964946 2.187111 2.495975 3.871996 1.783546 0.000000 5.153342 3.108632 2.284115 2.094775 2.599410 3.501610 2.201470 3.933367 1.103434 3.433575 3.897310 2.484735 4.153809 4.977260 0.000000 4.758596 2.965807 3.501900 2.123607 3.243171 2.859038 2.191157 3.438353 1.106170 2.864824 2.747388 3.105429 4.115581 4.250581 1.796847 0.000000 4.731874 5.012649 4.232562 2.116061 3.157292 2.868689 3.437201 2.197089 2.862983 1.108058 2.768878 4.157948 3.102007 2.486006 3.838123 2.756073 0.000000 5.109946 5.863453 3.718865 2.087115 2.441673 3.508974 3.931633 2.202491 3.433756 1.102463 3.915391 4.212535 2.480212 2.593815 4.177242 3.839600 1.794307 0.000000 0.7521159 0.4474648 0.2994902 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= 118 118 118 118 118 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 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= 2775 NPrTT= 13407 LenC2= 2729 LenP2D= 9974. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 118 RedAO= T EigKep= 2.51D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -406.050695248141 -406.094945220228 -0.044249972087 -406.091298780546 0.003646439682 -405.907346170517 0.183952610028 -406.189824668058 -0.282478497541 -406.205440462074 -0.015615794016 -406.207940410435 -0.002499948360 -406.208004419254 -0.000064008819 -406.208011180023 -0.000006760769 -406.208011491668 -0.000000311645 -406.208011509664 -0.000000017996 -406.208011510731 -0.000000001067 -406.208011510871 -0.000000000141 -406.208011510880 -0.000000000008 -406.208011510882 -0.000000000003 -406.208011511 15 3.874599376403e+02 -1.939521334129e+03 6.445167638136e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25678635. IVT= 62010 IEndB= 62010 NGot= 4160749568 MDV= 4136036828 LenX= 4136036828 LenY= 4136022463 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.46613841e-01 -8.22729558e-01 6.09157134e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.020536158 -0.002885601 -0.007787459 -0.009009990 0.017247786 0.005203210 0.047840462 0.053336045 -0.031873325 -0.103037907 -0.023777148 0.000509945 0.070641030 -0.041557282 0.026848598 0.009604834 -0.002294343 0.002109424 0.007363807 -0.007903236 -0.002488416 0.004985523 -0.001933770 -0.006082190 -0.012120920 0.021286425 -0.013234423 0.001248453 -0.010511366 0.012217756 -0.000487090 0.003451379 0.004373171 -0.000250537 -0.002389815 -0.003211017 -0.000882250 0.001141639 -0.004787492 -0.001852985 -0.002836792 0.003049891 0.002657273 -0.000837854 -0.002582888 -0.001808220 -0.001544266 0.009004909 0.000560912 0.000946161 0.010198598 0.005083763 0.001062039 -0.001468290 0.103037907 0.022493552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -406.266490815524 -406.266630528534 -0.000139713010 -406.266590998357 0.000039530177 -406.266632995131 -0.000041996774 -406.266634794020 -0.000001798889 -406.266634841660 -0.000000047640 -406.266634861344 -0.000000019684 -406.266634861759 -0.000000000415 -406.266634861854 -0.000000000095 -406.266634861858 -0.000000000004 -406.266634862 10 3.867232774741e+02 -1.922667664720e+03 6.366333277279e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25677798. IVT= 62010 IEndB= 62010 NGot= 4160749568 MDV= 4136036828 LenX= 4136036828 LenY= 4136022463 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793214 -14.127876 -14.086815 -9.995222 -9.994422 -9.974088 -9.972791 -9.945512 -1.056768 -0.907126 -0.809331 -0.763440 -0.733401 -0.718398 -0.670418 -0.613790 -0.579031 -0.539414 -0.479032 -0.470989 -0.452475 -0.440124 -0.431276 -0.421528 -0.393289 -0.386616 -0.364998 -0.347880 -0.341452 -0.337561 -0.329827 -0.267879 -0.262158 -0.258015 -0.253031 -0.243663 -0.203665 -0.110154 -0.087095 -0.060612 0.013905 0.017984 0.038306 0.049724 0.054699 0.057155 0.066053 0.071745 0.085242 0.092845 0.100567 0.120387 0.130791 0.136195 0.146583 0.148570 0.162292 0.169850 0.189879 0.200202 0.201430 0.226077 0.239064 0.268008 0.275761 0.284220 0.299454 0.313615 0.333503 0.358238 0.368286 0.386455 0.392168 0.403227 0.414391 0.417878 0.438914 0.443172 0.447036 0.448948 0.471417 0.500412 0.508794 0.514281 0.536657 0.622808 0.665656 0.696651 0.704249 0.753859 0.779732 0.820913 0.853246 0.913078 0.935430 0.938089 1.007278 1.040583 1.060258 1.069633 1.100202 1.114113 1.163740 1.176214 1.269034 1.358141 1.411669 1.575098 6.741169 6.879687 22.397587 22.515285 22.543308 22.594144 22.622297 31.276317 31.426839 41.459520 29.117369 22.049691 22.045265 15.959476 15.959590 15.957733 15.956962 15.956860 2.452652 2.065524 1.221822 0.974550 1.184208 1.162882 1.672892 1.450229 1.503555 1.278809 1.466622 1.699188 1.220950 1.178642 1.349553 1.367071 1.194383 1.612034 1.201473 1.362523 1.183299 1.294630 1.710397 0.787111 0.721327 0.830141 1.094582 1.617981 2.499665 2.408080 1.373768 1.522462 0.385037 0.366933 0.575411 0.468562 0.475785 0.606363 1.659882 1.255082 1.356008 1.128138 1.537028 1.319776 1.516957 1.197782 1.484193 1.100695 1.403969 1.562463 1.551636 1.728776 1.670746 1.866297 1.520293 1.272768 1.438315 1.277434 1.847783 1.479076 1.485330 1.760454 2.727981 1.727192 2.445772 1.936830 1.881413 1.938055 1.397989 1.569690 1.437510 1.879215 1.073157 1.728442 1.687540 2.012167 1.741887 2.298368 2.239326 2.473629 2.406332 2.330267 2.310147 2.275105 2.891439 2.621436 2.980274 3.007511 3.036364 2.886184 2.874445 2.751939 2.659462 2.816163 2.691954 3.149918 2.865041 3.581504 3.114031 4.915320 3.199634 3.213256 57.402731 57.408478 57.397475 57.368590 57.384162 80.091882 80.057739 105.849247 3.867232774741D+02 PT774.400S 2017-06-20T02:38:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br O N N C C C C C H H H H H H H H 0.065110 0.067383 -0.191995 -0.019644 0.053214 -0.488225 -0.504607 -0.369039 -0.402728 -0.406160 0.327353 0.345744 0.259590 0.246874 0.287113 0.247122 0.224478 0.258418 0.00000 -9.97409 -9.97279 -9.94551 -1.05677 -0.90713 -0.80933 -0.76344 -0.73340 -0.71840 -0.67042 -0.61379 -0.57903 -0.53941 -0.47903 -0.47099 -0.45248 -0.44012 -0.43128 -0.42153 -0.39329 -0.38662 -0.36500 -0.34788 -0.34145 -0.33756 -0.32983 -0.26788 -0.26216 -0.25801 -0.25303 -0.24366 -0.20366 -0.11015 -0.08710 -0.06061 0.01391 0.01798 0.03831 0.04972 0.05470 0.05716 0.06605 0.07174 0.08524 0.09284 0.10057 0.12039 0.13079 0.13619 0.14658 0.14857 0.16229 0.16985 0.18988 0.20020 0.20143 0.22608 0.23906 0.26801 0.27576 0.28422 0.29945 0.31361 0.33350 0.35824 0.36829 0.38645 0.39217 0.40323 0.41439 0.41788 0.43891 0.44317 0.44704 0.44895 0.47142 0.50041 0.50879 0.51428 0.53666 0.62281 0.66566 0.69665 0.70425 0.75386 0.77973 0.82091 0.85325 0.91308 0.93543 0.93809 1.00728 1.04058 1.06026 1.06963 1.10020 1.11411 1.16374 1.17621 1.26903 1.35814 1.41167 1.57510 6.74117 6.87969 22.39759 22.51528 22.54331 22.59414 22.62230 31.27632 31.42684 41.45952 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79321 -14.12788 -14.08681 -9.99522 -9.99442 -9.97409 -9.97279 -9.94551 -1.05677 -0.90713 -0.80933 -0.76344 -0.73340 -0.71840 -0.67042 -0.61379 -0.57903 -0.53941 -0.47903 -0.47099 -0.45248 -0.44012 -0.43128 -0.42153 -0.39329 -0.38662 -0.36500 -0.34788 -0.34145 -0.33756 -0.32983 -0.26788 -0.26216 -0.25801 -0.25303 -0.24366 -0.20366 -0.11015 -0.08710 -0.06061 0.01391 0.01798 0.03831 0.04972 0.05470 0.05716 0.06605 0.07174 0.08524 0.09284 0.10057 0.12039 0.13079 0.13619 0.14658 0.14857 0.16229 0.16985 0.18988 0.20020 0.20143 0.22608 0.23906 0.26801 0.27576 0.28422 0.29945 0.31361 0.33350 0.35824 0.36829 0.38645 0.39217 0.40323 0.41439 0.41788 0.43891 0.44317 0.44704 0.44895 0.47142 0.50041 0.50879 0.51428 0.53666 0.62281 0.66566 0.69665 0.70425 0.75386 0.77973 0.82091 0.85325 0.91308 0.93543 0.93809 1.00728 1.04058 1.06026 1.06963 1.10020 1.11411 1.16374 1.17621 1.26903 1.35814 1.41167 1.57510 6.74117 6.87969 22.39759 22.51528 22.54331 22.59414 22.62230 31.27632 31.42684 41.45952 -0.00002 -0.00006 -0.00003 -0.00022 0.00011 -0.00025 -0.00025 -0.00023 0.00038 0.01392 0.20593 -0.24479 0.41523 -0.03013 0.27482 0.00636 -0.11924 -0.02824 -0.06594 0.03485 -0.04886 -0.02145 -0.06639 0.06727 -0.00748 0.02842 -0.01712 0.00051 -0.02615 -0.06050 -0.00695 0.00687 -0.00364 0.00448 0.01038 0.00062 -0.00373 -0.00816 -0.12435 -0.12365 0.01058 0.05488 -0.01257 -0.01587 0.02957 0.02581 -0.04636 0.01117 0.00219 0.02010 0.00469 0.04096 0.02619 0.01119 0.01659 -0.00919 -0.01057 -0.01564 -0.00149 -0.00235 -0.02824 -0.01167 -0.01813 0.05316 0.00691 0.06287 -0.01392 0.05515 -0.03490 0.09207 0.01068 -0.13628 0.00990 -0.06981 -0.05101 -0.02861 -0.00891 0.03569 0.00419 0.00355 -0.00197 -0.00404 0.01167 -0.00210 0.01719 0.02174 -0.11247 0.02779 -0.02285 -0.00210 0.03787 -0.01627 -0.01919 0.01981 -0.01608 0.01567 0.03383 -0.01971 -0.02610 0.00736 -0.00867 0.01167 0.01698 0.00223 -0.07077 0.02031 0.00538 0.01370 -0.62853 -2.16816 0.04333 0.01285 0.02848 0.01622 0.00965 0.00541 -0.00052 0.00248 0.00001 0.00000 -0.00019 0.00052 0.00124 0.00087 0.00067 0.00049 -0.00090 0.00283 0.10785 -0.14557 0.26641 -0.01821 0.20296 0.00636 -0.10834 -0.03195 -0.07074 0.04142 -0.05774 -0.02930 -0.07978 0.07947 -0.01241 0.04192 -0.03190 0.00047 -0.04841 -0.09192 -0.00827 -0.00211 -0.02304 0.00537 0.00010 0.00671 -0.01029 -0.01014 -0.31920 -0.35965 -0.00815 0.14678 0.06408 -0.11741 0.10803 0.17854 -0.10251 0.18950 -0.04598 0.13018 -0.00332 0.15650 -0.04131 0.02949 0.13668 -0.07219 -0.04589 -0.10283 -0.02500 0.00743 0.00247 0.02132 0.14294 -0.07123 0.05385 0.03958 0.11105 0.46466 -0.01545 0.29442 0.02597 -0.93961 -0.01863 -0.14418 -0.51462 -0.01617 -0.08085 0.12366 -0.03521 -0.12915 -0.14877 -0.13746 0.26372 -0.02693 0.87572 0.14638 -0.44068 -0.07214 -0.21843 -0.38710 0.77838 -0.17175 -0.32763 0.08521 -0.17878 0.12213 0.18406 -0.10002 0.02784 0.26373 -0.06359 0.08534 0.13416 0.01621 -0.09779 0.12986 0.09523 0.04990 1.03187 3.52668 -0.11388 -0.03199 -0.03022 0.00705 -0.00212 0.00246 0.01232 -0.00394 -0.00001 -0.00005 -0.00002 -0.00013 0.00065 0.00000 -0.00003 -0.00019 0.00032 0.00588 0.05158 -0.04111 0.03899 -0.00294 -0.02074 -0.00065 0.04627 0.00631 0.06872 -0.04187 0.08875 0.04295 0.13684 -0.09574 0.03873 -0.09541 0.06884 0.00343 0.20067 0.34336 0.02806 0.09825 -0.17574 -0.21126 -0.06136 0.20426 -0.01302 -0.02230 -0.33495 -0.26656 0.02685 -0.04202 0.17749 -0.08218 -0.07811 0.05406 -0.13519 0.08195 -0.00850 -0.00764 0.01752 -0.05256 -0.02782 0.01391 0.01203 0.05833 -0.04751 -0.01137 -0.00854 -0.02140 0.00935 -0.01496 -0.10523 -0.07524 -0.01870 -0.07880 0.09874 -0.16423 0.03125 -0.10997 -0.02471 0.51897 -0.22704 0.03683 0.52954 -0.04450 0.01215 -0.24453 0.18709 0.01998 0.14261 -0.01853 0.40133 -0.11697 0.63940 0.11643 -0.29307 -0.00250 -0.12033 -0.12720 0.30921 -0.09279 -0.26453 0.07202 -0.12222 0.21155 0.16757 -0.12106 -0.00414 0.05487 -0.04679 0.05969 -0.02169 -0.07100 -0.20492 -0.04414 0.11077 0.00900 -0.06524 -0.10616 -0.00605 0.00066 0.01731 0.02648 0.01192 0.00339 0.00008 0.00035 -0.00001 0.00001 0.00001 -0.00010 0.00011 0.00004 -0.00005 0.00011 0.00024 0.00091 0.01104 0.00151 0.00932 -0.00015 -0.00428 -0.02440 0.01148 0.00495 0.02491 0.00610 0.00510 0.06289 -0.00836 -0.03138 -0.06362 -0.02095 -0.00301 0.08174 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-0.79333 -0.05961 0.37657 0.42109 0.63099 0.46931 -0.01701 0.45816 0.24241 -0.28386 0.17108 -0.75978 -0.46983 -0.52649 0.15959 0.91842 1.19955 -0.35023 1.93727 -1.33407 0.23347 0.81628 -0.93843 0.09078 0.48234 0.88332 -1.65615 -0.32746 -1.19078 1.47963 -1.74745 -1.15032 -0.42207 -0.28919 -0.32272 -0.25201 -0.27012 -0.10308 -0.08743 -0.04875 0.03635 0.06952 -0.00542 0.02801 -0.00935 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.21511 0.76802 1.03027 1.35314 1.26238 0.26495 0.53285 0.45778 0.02549 0.02759 0.02607 1.21521 0.76756 1.24205 1.06353 1.33999 0.43255 0.29288 0.52018 0.02781 0.02290 0.02745 1.13273 0.85893 0.98929 0.92934 1.21830 1.03485 1.04500 0.42300 0.25671 0.37322 1.15943 0.83082 0.84924 0.67073 0.95710 0.96692 1.08687 0.12575 0.10446 0.30900 1.16053 0.82959 0.96543 0.84261 0.84691 1.04939 0.78186 0.14848 0.12122 0.19010 1.17454 0.81403 0.72557 0.74404 0.75520 0.87359 0.89990 0.13364 0.05099 0.27084 1.17455 0.81402 0.72830 0.73851 0.81806 0.76686 0.94535 0.08311 0.08719 0.30240 1.17429 0.81420 0.72695 0.62198 0.84929 0.88195 0.93256 0.03662 0.12513 0.18606 1.17429 0.81421 0.73262 0.64003 0.84014 0.85377 0.95529 0.05449 0.10990 0.20728 1.17430 0.81426 0.73509 0.63471 0.89562 0.81577 0.93334 0.10585 0.09814 0.17750 0.50921 0.18137 0.50805 0.16397 0.50871 0.23833 0.50912 0.24176 0.50039 0.20665 0.50732 0.22592 0.51119 0.25947 0.50792 0.23073 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br O N N C C C C C H H H H H H H H 0.036337 0.047890 -0.261371 -0.060311 0.063900 -0.442341 -0.458344 -0.349033 -0.382023 -0.384596 0.309420 0.327979 0.252963 0.249122 0.292958 0.266757 0.229340 0.261350 0.00000 -3.07389756e-01 -1.03575646e+00 9.66630744e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7813 -2.6326 2.4569 3.6848 -99.2454 -77.5449 -76.1719 -1.0827 3.4911 -0.4279 -14.9247 6.7758 8.1489 -1.0827 3.4911 -0.4279 133.2143 -54.3260 20.4416 55.6050 -20.8100 21.4447 48.8459 -16.7391 11.0637 2.3849 -2349.4790 -1011.4137 -226.1844 34.0587 22.9260 43.0679 -13.4680 -36.8488 -16.8402 -545.8222 -410.0254 -213.2393 10.0879 -15.0814 20.0621 0 -406.2666349 9.16E-9 2.224E-4 -11.0961333,5.0376527,6.0584806,-0.8049333,2.5955513,-0.3181321 C01 [X(C5H8Br2N2O1)] -0.3073898 -1.0357565 0.9666307 @ -0.000018216 0.000016408 -0.000018858 0.000003786 -0.000050421 -0.000010746 -0.000315053 -0.000764037 0.000315677 -0.000416042 -0.000197457 0.000251400 0.000568542 0.000880619 -0.000500101 0.000221928 -0.000015170 -0.000006879 -0.000060680 -0.000053319 -0.000040471 -0.000238126 -0.000000223 0.000056626 0.000192961 -0.000108030 -0.000046533 -0.000015627 0.000237095 -0.000066574 0.000004726 0.000023199 -0.000002653 0.000035587 0.000047055 0.000003504 0.000065328 -0.000014909 0.000008032 -0.000047099 0.000034796 -0.000046865 0.000066780 -0.000049663 0.000026654 0.000000445 0.000024221 0.000041271 -0.000052881 -0.000037791 0.000032724 0.000003641 0.000027627 0.000003791 263.87429999999995 AuxInfo=1/0/N:8,10,9,6,7,1,2,5,4,3/CRV:8.2,10.1/rA:18BrBrO1NN2CCCCCHHHHHHHH/rB:;;;s3s4;s1;s2s6;s6;s4s7;s4s8;s6;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000092355 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H8Br2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.87429999999995 0 1 AuxInfo=1/0/N:8,10,9,6,7,1,2,5,4,3/CRV:8.2,10.1/rA:18BrBrO1NN2CCCCCHHHHHHHH/rB:;;;s3s4;s1;s2s6;s6;s4s7;s4s8;s6;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7082.inp" -scrdir="/scratch/" chk=000092355-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 000092355 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 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 3 3 0 2 2 0 0 0 0 0 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| 0.000863 0.000283 0.019333 0.004632 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.961636e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 493.0444321386 118 262 118 37 37 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 0 263.87429999999995 AuxInfo=1/0/N:8,10,9,6,7,1,2,5,4,3/CRV:8.2,10.1/rA:18BrBrO1NN2CCCCCHHHHHHHH/rB:;;;s3s4;s1;s2s6;s6;s4s7;s4s8;s6;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.640299 0.000000 6.505221 5.298704 0.000000 4.763673 4.244028 2.255992 0.000000 5.886478 5.310002 1.283518 1.391826 0.000000 2.035635 2.967131 4.839397 2.876492 4.148252 0.000000 2.960322 2.031252 3.892181 2.471053 3.585323 1.535587 0.000000 2.913058 4.378061 4.516266 2.469065 3.518400 1.546821 2.541352 0.000000 4.377838 2.887672 2.767278 1.476859 2.537531 2.542065 1.549641 2.973856 0.000000 4.345859 4.828529 3.587566 1.469859 2.439796 2.547714 2.971032 1.550471 2.531232 0.000000 2.536188 3.054472 5.414223 3.334582 4.709025 1.103663 2.186100 2.207706 2.869782 2.885287 0.000000 3.062439 2.542698 3.802125 2.840944 3.629452 2.189732 1.101907 2.872370 2.204195 3.443776 3.097029 0.000000 3.019786 4.739823 4.434290 2.791120 3.508110 2.180957 2.824773 1.105051 3.393806 2.186183 3.105833 2.714226 0.000000 3.054772 5.140774 5.519461 3.420570 4.431589 2.177885 3.491891 1.103805 3.964946 2.187111 2.495976 3.871996 1.783546 0.000000 5.153342 3.108632 2.284115 2.094775 2.599410 3.501610 2.201470 3.933367 1.103434 3.433574 3.897310 2.484734 4.153809 4.977260 0.000000 4.758597 2.965807 3.501900 2.123608 3.243172 2.859038 2.191157 3.438354 1.106170 2.864825 2.747388 3.105429 4.115582 4.250581 1.796847 0.000000 4.731874 5.012649 4.232561 2.116061 3.157292 2.868688 3.437200 2.197088 2.862982 1.108058 2.768877 4.157948 3.102007 2.486006 3.838123 2.756073 0.000000 5.109945 5.863453 3.718865 2.087115 2.441673 3.508973 3.931632 2.202491 3.433756 1.102463 3.915391 4.212534 2.480211 2.593814 4.177242 3.839601 1.794307 0.000000 C5H8Br2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.87429999999995 AuxInfo=1/0/N:8,10,9,6,7,1,2,5,4,3/CRV:8.2,10.1/rA:18BrBrO1NN2CCCCCHHHHHHHH/rB:;;;s3s4;s1;s2s6;s6;s4s7;s4s8;s6;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.7521158 0.4474647 0.2994902 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= 2775 NPrTT= 13407 LenC2= 2729 LenP2D= 9974. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 118 RedAO= T EigKep= 2.51D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -406.096542806844 -406.107888203195 -0.011345396351 -406.124673648906 -0.016785445711 -405.770165021276 0.354508627630 -406.244708701448 -0.474543680172 -406.259968559410 -0.015259857962 -406.266307323766 -0.006338764357 -406.266579000631 -0.000271676865 -406.266586739829 -0.000007739198 -406.266587482748 -0.000000742919 -406.266587598754 -0.000000116005 -406.266587637804 -0.000000039051 -406.266587639814 -0.000000002010 -406.266587639897 -0.000000000083 -406.266587639919 -0.000000000023 -406.266587640 15 3.867234146451e+02 -1.922667855080e+03 6.366334206566e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25677754. IVT= 61966 IEndB= 61966 NGot= 939524096 MDV= 914811400 LenX= 914811400 LenY= 914797035 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= 7021 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= 939523794 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25669675. 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= 7021 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. 54 vectors produced by pass 0 Test12= 5.26D-15 1.75D-09 XBig12= 2.68D+02 8.74D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.26D-15 1.75D-09 XBig12= 1.43D+02 3.37D+00. 54 vectors produced by pass 2 Test12= 5.26D-15 1.75D-09 XBig12= 7.56D-01 1.24D-01. 54 vectors produced by pass 3 Test12= 5.26D-15 1.75D-09 XBig12= 4.90D-04 2.61D-03. 39 vectors produced by pass 4 Test12= 5.26D-15 1.75D-09 XBig12= 8.17D-08 3.92D-05. 3 vectors produced by pass 5 Test12= 5.26D-15 1.75D-09 XBig12= 5.28D-12 3.20D-07. 1 vectors produced by pass 6 Test12= 5.26D-15 1.75D-09 XBig12= 1.37D-15 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 259 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.424 -4.227 107.748 -5.217 -2.048 70.704 251.928 0.565 182.315 -31.099 -11.690 138.174 (Enter /mnt/data/applications/G09/g09/l716.exe) PT557.800S 2017-06-20T02:42:34.000+02:00 -18.79321 -14.12787 -14.08679 -9.99523 -9.99442 -9.97409 -9.97279 -9.94552 -1.05676 -0.90712 -0.80933 -0.76344 -0.73340 -0.71840 -0.67042 -0.61379 -0.57903 -0.53942 -0.47903 -0.47099 -0.45247 -0.44013 -0.43128 -0.42153 -0.39331 -0.38661 -0.36500 -0.34788 -0.34145 -0.33756 -0.32983 -0.26788 -0.26215 -0.25801 -0.25302 -0.24365 -0.20366 -0.11015 -0.08709 -0.06061 0.01390 0.01799 0.03831 0.04973 0.05469 0.05715 0.06605 0.07176 0.08525 0.09285 0.10058 0.12038 0.13080 0.13619 0.14658 0.14857 0.16229 0.16986 0.18988 0.20020 0.20144 0.22608 0.23907 0.26801 0.27577 0.28422 0.29947 0.31363 0.33349 0.35825 0.36829 0.38646 0.39217 0.40324 0.41438 0.41787 0.43892 0.44318 0.44705 0.44895 0.47143 0.50037 0.50877 0.51427 0.53669 0.62281 0.66565 0.69666 0.70425 0.75397 0.77975 0.82087 0.85326 0.91308 0.93540 0.93808 1.00724 1.04059 1.06027 1.06962 1.10021 1.11413 1.16371 1.17622 1.26904 1.35818 1.41168 1.57510 6.74117 6.87969 22.39758 22.51528 22.54331 22.59414 22.62229 31.27632 31.42686 41.45953 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br O N N C C C C C H H H H H H H H 0.036278 0.047934 -0.261374 -0.060080 0.063841 -0.441943 -0.458482 -0.349342 -0.382205 -0.384690 0.309349 0.328017 0.253025 0.249172 0.292965 0.266791 0.229364 0.261381 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br Br O N N C C C C C 0.036278 0.047934 -0.261374 -0.060080 0.063841 -0.132594 -0.130465 0.152854 0.177551 0.106055 0.00000 -2.30910504e-01 -9.29122445e-01 1.08874673e+00 1.40424260e+02 -4.22700295e+00 1.07747618e+02 -5.21740654e+00 -2.04795040e+00 7.07037200e+01 -6.5148 -0.0004 -0.0004 0.0003 0.0965 9.2038 42.4728 85.0764 103.7383 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 42.4463 85.0725 103.7374 150.8905 170.4635 235.4206 274.3866 294.2213 321.2629 358.8489 367.7125 450.3208 480.3765 639.4411 664.4961 711.4844 797.1001 863.9578 885.4353 938.5083 964.9287 1003.7262 1037.1948 1090.6744 1100.0339 1153.6862 1169.1342 1190.9838 1224.7020 1257.8001 1279.1585 1310.0361 1318.6489 1331.4837 1332.4619 1339.4344 1363.1424 1458.0761 1459.4204 1465.2012 2986.0046 3004.9958 3019.1310 3060.1723 3079.0337 3084.1394 3090.6616 3095.7089 10.2062 5.1974 39.1303 3.8841 8.4489 7.8804 5.0748 3.9310 3.0222 3.4891 3.0272 4.1258 4.1435 5.1646 3.5267 2.6008 3.4651 2.7888 2.1218 2.4529 2.5975 2.0433 3.3092 1.8477 3.1764 1.1790 1.2517 1.6201 1.8307 1.6486 1.2354 1.5007 1.3343 1.4332 1.8422 1.2287 2.8834 1.0790 1.0843 1.0868 1.0664 1.0615 1.0609 1.0873 1.0944 1.0976 1.0992 1.0964 0.0108 0.0222 0.2481 0.0521 0.1446 0.2573 0.2251 0.2005 0.1838 0.2647 0.2412 0.4930 0.5634 1.2442 0.9175 0.7757 1.2972 1.2265 0.9801 1.2730 1.4249 1.2129 2.0975 1.2950 2.2646 0.9246 1.0080 1.3540 1.6178 1.5367 1.1909 1.5174 1.3670 1.4971 1.9270 1.2988 3.1567 1.3516 1.3607 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