Gaussian 09 GINC-KIMIK2028 CBGUSER 000255719 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 211.98039999999992 0 1 AuxInfo=1/0/N:10,11,9,7,6,8,1,5,4,2,3/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:18BrOON2N2C3C3C3C3CCHHHHHHH/rB:;;;;s2s4;s1s6;s3s4s5;s5s7;s2;s3;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31217.inp" -scrdir="/scratch/" chk=000255719.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255719 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 5 6 7 9 10 10 10 11 11 11 7 6 10 8 11 6 8 8 9 7 9 12 13 14 15 16 17 18 1.8741 1.348 1.4632 1.3484 1.4632 1.3688 1.3776 1.3809 1.3567 1.4187 1.404 1.1017 1.0968 1.0941 1.0941 1.0942 1.0942 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 6 8 2 2 4 1 1 6 3 3 4 5 5 7 2 2 2 13 13 14 3 3 3 16 16 17 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 11 8 9 4 7 7 6 9 9 4 5 5 7 12 12 13 14 15 14 15 15 16 17 18 17 18 18 117.6628 117.0489 115.6677 115.9851 120.2248 117.5896 122.1856 121.5312 121.2527 117.2161 120.5536 113.2306 126.2158 122.7297 115.8645 121.4059 100.9564 109.8586 109.8607 112.2331 112.2329 111.2283 109.9978 109.9934 100.8122 111.2422 112.1617 112.1623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 6 11 11 8 8 8 8 8 6 6 9 9 8 8 2 2 4 4 1 1 6 6 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 6 6 10 10 10 8 8 11 11 11 6 6 8 8 8 8 9 9 7 7 7 7 9 9 9 9 4 7 13 14 15 4 5 16 17 18 2 7 3 5 3 4 7 12 1 9 1 9 5 12 5 12 -0.0006 179.9986 -179.9903 61.3446 -61.3246 0.0148 -179.9993 61.4101 -61.4573 179.977 179.9954 -0.0037 179.9868 0.0029 -179.9868 -0.0018 0.0016 -179.9975 0.0062 -179.9955 -179.9946 0.0036 179.9958 -0.0052 -0.0025 179.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 82 108 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= 3160 NPrTT= 15990 LenC2= 3051 LenP2D= 10865. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 1.73D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00856 0.00856 0.01916 0.01946 0.01999 0.02038 0.02082 0.02097 0.02138 0.02375 0.02380 0.10039 0.10095 0.10641 0.10662 0.15488 0.16000 0.16000 0.16000 0.16000 0.16122 0.17138 0.20070 0.21632 0.24286 0.25000 0.25000 0.25000 0.25065 0.26060 0.28077 0.33448 0.33996 0.34036 0.34286 0.34333 0.34344 0.34482 0.35179 0.38216 0.41579 0.42052 0.43892 0.48320 0.49184 0.52908 0.54068 0.55450 RFO step: Lambda=-1.61923758D-06. 1 2 3 0.00188940 0.00000158 0.00000000 0.00000117 0.00000014 0.00000014 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 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 3.66487 2.59023 2.79771 2.59760 2.79204 2.56660 2.58022 2.57625 2.57952 2.68833 2.66330 2.06814 2.07647 2.08410 2.08410 2.08525 2.08525 2.07692 2.04814 2.04776 2.04703 2.01048 2.09434 2.07795 2.11090 2.12896 2.11349 2.04073 2.07416 2.00047 2.20856 2.14866 2.03151 2.10301 1.81580 1.92733 1.92734 1.94133 1.94133 1.90942 1.93116 1.93113 1.81689 1.90661 1.93854 1.93853 -0.00004 -3.14158 -3.14154 1.05712 -1.05701 -0.00018 -3.14125 1.05768 -1.05798 3.14146 -3.14149 0.00005 -3.14121 -0.00021 3.14124 0.00022 -0.00006 3.14150 -0.00001 -3.14156 -3.14155 0.00008 3.14156 -0.00001 -0.00007 3.14155 0.00006 0.00003 0.00024 0.00035 -0.00011 -0.00027 -0.00011 -0.00018 0.00013 0.00023 0.00001 -0.00003 0.00000 -0.00008 -0.00008 -0.00003 -0.00003 0.00002 -0.00002 -0.00035 -0.00014 -0.00005 -0.00009 -0.00011 0.00020 0.00014 0.00005 -0.00019 -0.00026 0.00007 0.00019 0.00000 -0.00013 0.00014 0.00009 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00004 0.00004 0.00013 -0.00005 -0.00008 -0.00008 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00011 0.00002 0.00022 -0.00004 -0.00010 -0.00004 -0.00007 0.00006 -0.00002 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00007 0.00002 0.00004 0.00004 0.00010 -0.00003 -0.00007 -0.00003 -0.00009 0.00012 0.00004 -0.00003 -0.00001 -0.00012 0.00008 0.00004 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00004 0.00005 0.00005 -0.00003 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00022 0.00063 0.00095 -0.00044 -0.00071 -0.00034 -0.00056 0.00036 0.00053 -0.00002 -0.00011 -0.00001 -0.00023 -0.00023 -0.00008 -0.00008 0.00004 -0.00034 -0.00160 -0.00063 -0.00020 -0.00022 -0.00046 0.00068 0.00049 0.00003 -0.00051 -0.00099 0.00028 0.00071 -0.00005 -0.00079 0.00084 0.00048 -0.00018 -0.00017 -0.00007 -0.00008 0.00002 0.00030 0.00034 0.00069 -0.00035 -0.00046 -0.00047 0.00007 -0.00006 -0.00005 -0.00015 0.00005 0.00062 -0.00087 0.00003 0.00005 0.00003 -0.00029 -0.00016 -0.00107 0.00060 0.00101 -0.00060 0.00017 0.00026 0.00003 -0.00008 -0.00010 -0.00021 0.00010 0.00000 0.00020 0.00011 0.00016 0.00033 0.00065 0.00117 -0.00048 -0.00080 -0.00038 -0.00063 0.00042 0.00052 -0.00009 -0.00011 -0.00002 -0.00025 -0.00025 -0.00009 -0.00009 0.00005 -0.00041 -0.00158 -0.00058 -0.00015 -0.00012 -0.00048 0.00061 0.00046 -0.00006 -0.00040 -0.00095 0.00025 0.00070 -0.00017 -0.00070 0.00088 0.00046 -0.00016 -0.00015 -0.00005 -0.00006 -0.00002 0.00035 0.00039 0.00066 -0.00042 -0.00046 -0.00046 0.00007 -0.00006 -0.00005 -0.00017 0.00007 0.00061 -0.00085 0.00002 0.00006 0.00003 -0.00029 -0.00015 -0.00106 0.00059 0.00100 -0.00060 0.00017 0.00026 0.00003 -0.00008 -0.00010 -0.00021 0.00010 0.00000 0.00020 0.00011 3.66503 2.59056 2.79836 2.59877 2.79157 2.56579 2.57984 2.57562 2.57994 2.68885 2.66321 2.06802 2.07646 2.08385 2.08385 2.08516 2.08516 2.07697 2.04773 2.04618 2.04645 2.01033 2.09422 2.07747 2.11150 2.12942 2.11343 2.04034 2.07321 2.00072 2.20926 2.14849 2.03081 2.10389 1.81626 1.92717 1.92718 1.94127 1.94127 1.90940 1.93150 1.93152 1.81756 1.90618 1.93808 1.93807 0.00003 3.14155 -3.14159 1.05695 -1.05694 0.00042 3.14108 1.05770 -1.05791 3.14149 3.14141 -0.00010 3.14092 0.00038 -3.14095 -0.00038 0.00011 -3.14143 0.00002 3.14154 3.14153 -0.00013 -3.14153 0.00000 0.00013 -3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000355 0.000109 0.007098 0.001890 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.589346e-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 2 3 3 4 4 5 5 6 7 9 10 10 10 11 11 11 7 6 10 8 11 6 8 8 9 7 9 12 13 14 15 16 17 18 1.9394 1.3707 1.4805 1.3746 1.4775 1.3582 1.3654 1.3633 1.365 1.4226 1.4094 1.0944 1.0988 1.1029 1.1029 1.1035 1.1035 1.0991 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 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 6 8 6 8 2 2 4 1 1 6 3 3 4 5 5 7 2 2 2 13 13 14 3 3 3 16 16 17 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 11 8 9 4 7 7 6 9 9 4 5 5 7 12 12 13 14 15 14 15 15 16 17 18 17 18 18 117.3498 117.3283 117.2864 115.1921 119.9966 119.0578 120.9456 121.9804 121.0941 116.9254 118.8406 114.6182 126.5412 123.1093 116.3972 120.4935 104.0376 110.428 110.4282 111.2298 111.23 109.4016 110.6473 110.6457 104.1004 109.2404 111.0701 111.0697 -DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 10 10 6 6 6 11 11 8 8 8 8 8 6 6 9 9 8 8 2 2 4 4 1 1 6 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 6 6 10 10 10 8 8 11 11 11 6 6 8 8 8 8 9 9 7 7 7 7 9 9 9 4 7 13 14 15 4 5 16 17 18 2 7 3 5 3 4 7 12 1 9 1 9 5 12 5 -0.002 180.0009 -179.997 60.5685 -60.5622 -0.0105 180.0196 60.6006 -60.6176 179.9921 180.0058 0.0029 180.0219 -0.0122 -180.0205 0.0124 -0.0037 -180.0054 -0.0004 180.0016 180.0025 0.0045 -180.0021 -0.0003 -0.0041 -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 0 211.98039999999992 AuxInfo=1/0/N:10,11,9,7,6,8,1,5,4,2,3/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:18BrOON2N2C3C3C3C3CCHHHHHHH/rB:;;;;s2s4;s1s6;s3s4s5;s5s7;s2;s3;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.049809 0.000000 5.941255 4.717734 0.000000 4.168718 2.355454 2.367377 0.000000 4.146972 4.136359 2.279020 2.460269 0.000000 2.882002 1.347988 3.576205 1.368758 2.788981 0.000000 1.874093 2.366702 4.067626 2.440293 2.423126 1.418725 0.000000 4.595582 3.575182 1.348352 1.377637 1.380946 2.324850 2.721496 0.000000 2.865960 3.630374 3.511479 2.791392 1.356670 2.409568 1.404012 2.321477 0.000000 4.504155 1.463179 4.944116 2.718678 5.013310 2.406109 3.704761 4.095659 4.815324 0.000000 6.796471 4.930398 1.463219 2.716578 3.627893 4.084523 4.958975 2.398635 4.719264 4.713196 0.000000 3.023745 4.548371 4.365487 3.892478 2.087704 3.427796 2.190256 3.309094 1.101745 5.823331 5.675827 0.000000 4.741837 1.988438 6.035229 3.772236 5.964031 3.230245 4.354075 5.140936 5.601392 1.096798 5.794317 6.536660 0.000000 5.021940 2.103699 4.699403 2.697723 5.034363 2.713101 4.043913 4.007098 5.006252 1.094091 4.332556 6.043620 1.818818 0.000000 5.022035 2.103724 4.699173 2.697480 5.034115 2.712993 4.043840 4.006806 5.006085 1.094091 4.332320 6.043459 1.818816 1.805804 0.000000 6.758164 4.683718 2.105542 2.693083 3.981545 3.994425 4.991915 2.706083 4.930437 4.330351 1.094186 5.928720 5.375347 4.141131 3.726417 0.000000 6.758376 4.684129 2.105489 2.693479 3.981689 3.994775 4.992165 2.706348 4.930613 4.330846 1.094187 5.928861 5.375886 3.727089 4.141422 1.806112 0.000000 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4.396520 3.854820 2.095082 3.420059 2.179310 3.288696 1.094411 5.849768 5.702765 0.000000 4.926184 2.046563 6.007710 3.800893 6.020216 3.295930 4.454202 5.163281 5.685013 1.098821 5.690408 6.620429 0.000000 5.145967 2.132581 4.643867 2.711102 5.042310 2.745817 4.088949 4.000587 5.032669 1.102860 4.220307 6.064636 1.816962 0.000000 5.145987 2.132583 4.643669 2.711044 5.042244 2.745775 4.088929 4.000574 5.032616 1.102860 4.219956 6.064582 1.816964 1.800189 0.000000 6.813946 4.623965 2.133160 2.691577 4.015701 3.970474 4.990455 2.749128 4.948412 4.216018 1.103465 5.951445 5.239234 4.011065 3.584267 0.000000 6.814540 4.624532 2.133141 2.691939 4.015942 3.970999 4.990974 2.749222 4.948829 4.216500 1.103466 5.951863 5.239753 3.585026 4.011133 1.799381 0.000000 7.871197 5.991634 2.045019 3.783822 4.348949 5.140035 5.947819 3.298135 5.560108 5.687270 1.099059 6.441448 6.737409 5.239397 5.238940 1.815922 1.815919 0.000000 1.4615012 0.4524886 0.3470645 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= 124 124 124 124 124 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 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= 3160 NPrTT= 15990 LenC2= 3051 LenP2D= 10863. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 1.76D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 124 124 124 124 125 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -505.367034100673 -505.386513549190 -0.019479448517 -505.494033434852 -0.107519885662 -505.494019550183 0.000013884669 -505.510859985405 -0.016840435223 -505.511947217290 -0.001087231885 -505.511998715262 -0.000051497972 -505.512016918722 -0.000018203460 -505.512017167635 -0.000000248913 -505.512017257618 -0.000000089983 -505.512017261817 -0.000000004199 -505.512017262016 -0.000000000199 -505.512017262052 -0.000000000036 -505.512017262050 0.000000000002 -505.512017262 14 4.947542141427e+02 -2.334596961956e+03 7.550425041390e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32078836. IVT= 66961 IEndB= 66961 NGot= 939524096 MDV= 908445386 LenX= 908445386 LenY= 908429320 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.68596694e-01 -1.57872638e+00 -1.92259178e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.026196684 0.002326541 -0.000001093 -0.008399197 -0.003599058 -0.000000546 0.007285015 0.001821954 -0.000012949 0.000301765 0.010107852 -0.000007398 0.009240137 -0.008411672 -0.000008907 0.013107225 0.012161038 -0.000001598 0.017166221 -0.000306310 0.000001696 -0.028345174 0.011662706 0.000028742 0.001106161 0.005168881 -0.000002392 -0.009565419 -0.003233671 -0.000001226 0.008648238 0.007545952 0.000002646 0.000430387 -0.004640130 0.000001618 0.003265506 -0.006961611 0.000000015 0.004195690 -0.002899978 0.003050067 0.004195935 -0.002896559 -0.003049600 -0.000081640 -0.005318691 -0.003201119 -0.000078800 -0.005322341 0.003200461 0.003724631 -0.007204903 0.000001583 0.028345174 0.007697865 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -505.517109372974 -505.517125488062 -0.000016115088 -505.517119545256 0.000005942805 -505.517131345070 -0.000011799814 -505.517131476771 -0.000000131701 -505.517131493488 -0.000000016717 -505.517131500514 -0.000000007027 -505.517131500781 -0.000000000266 -505.517131500794 -0.000000000014 -505.517131500792 0.000000000002 -505.517131500792 0.000000000000 -505.517131501 11 4.944954030065e+02 -2.327669911285e+03 7.517286063834e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32078836. IVT= 66961 IEndB= 66961 NGot= 939524096 MDV= 908445386 LenX= 908445386 LenY= 908429320 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824619 -18.813342 -14.028539 -14.016939 -10.036947 -10.031476 -9.974561 -9.968539 -9.963846 -9.957604 -1.015707 -1.003954 -0.913017 -0.837816 -0.784054 -0.714899 -0.681019 -0.653236 -0.599108 -0.588290 -0.513429 -0.507444 -0.461673 -0.447141 -0.425587 -0.425567 -0.409101 -0.394259 -0.390778 -0.378478 -0.340899 -0.324370 -0.314605 -0.303495 -0.283769 -0.271506 -0.264510 -0.261926 -0.219784 -0.215326 -0.079255 -0.060801 -0.055779 0.024522 0.037387 0.046918 0.047256 0.054026 0.067551 0.090748 0.101476 0.131977 0.140182 0.153980 0.156672 0.170998 0.172089 0.177240 0.202306 0.211020 0.221522 0.231109 0.237152 0.242696 0.261915 0.268169 0.274724 0.290809 0.300735 0.306175 0.330887 0.334849 0.357635 0.367973 0.378768 0.389316 0.409300 0.420055 0.428186 0.456042 0.458934 0.479680 0.514460 0.541605 0.551401 0.583929 0.600035 0.668822 0.679291 0.684983 0.717074 0.748027 0.748583 0.779057 0.792992 0.809388 0.834188 0.847824 0.894115 0.928747 0.998758 1.034230 1.054989 1.055598 1.059080 1.075126 1.098930 1.158578 1.195312 1.265851 1.394097 1.398541 1.714470 1.756058 7.685482 22.289153 22.404160 22.496951 22.505463 22.529158 22.660858 31.494610 31.511621 41.512175 41.526379 29.115793 29.115959 22.044783 22.045646 15.957620 15.956209 15.955772 15.955339 15.958366 15.958383 2.412030 2.523005 2.042474 2.159558 1.052011 1.433171 1.675550 1.671855 1.754517 1.823674 1.612154 1.680054 1.767672 1.233917 1.226892 1.267839 1.313447 1.327628 1.098233 1.461996 1.371932 2.136431 1.266374 2.226241 1.891827 1.245879 0.855447 2.109202 1.870108 1.672714 1.859619 1.940154 1.491017 1.651689 2.021563 0.551032 1.001302 0.393983 1.891630 1.226938 1.029329 1.919138 2.012356 1.954220 1.182266 1.337612 1.071346 1.357898 1.488500 1.051656 2.066319 1.261191 1.513517 1.753554 1.967347 1.237357 1.859637 2.091877 1.562547 1.697226 1.307126 1.325676 1.356562 2.705982 1.656212 2.076815 2.653960 2.080869 1.495070 1.350623 1.010680 2.610219 2.966757 3.481515 2.123096 1.982082 1.864658 2.165866 2.094911 2.047163 2.468581 2.676670 2.467066 2.304321 2.752579 2.652112 3.054234 2.550776 3.031912 2.731324 2.821954 2.519488 2.499608 2.590917 2.651202 2.778175 2.764933 2.896647 2.772837 2.792500 3.919663 4.036128 5.349615 5.402251 3.426359 57.401031 57.400374 57.390356 57.390991 57.400377 57.379657 80.072904 80.069859 105.844401 105.841996 4.944954030065D+02 PT378.600S 2018-02-13T03:20:03.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O N N C C C C C C H H H H H H H 0.056605 -0.232400 -0.190327 -0.134601 -0.011960 0.345929 -0.306394 0.022882 -0.235886 -0.505345 -0.503620 0.261801 0.239659 0.241015 0.241015 0.236192 0.236191 0.239244 0.00000 -10.03148 -9.97456 -9.96854 -9.96385 -9.95760 -1.01571 -1.00395 -0.91302 -0.83782 -0.78405 -0.71490 -0.68102 -0.65324 -0.59911 -0.58829 -0.51343 -0.50744 -0.46167 -0.44714 -0.42559 -0.42557 -0.40910 -0.39426 -0.39078 -0.37848 -0.34090 -0.32437 -0.31461 -0.30350 -0.28377 -0.27151 -0.26451 -0.26193 -0.21978 -0.21533 -0.07926 -0.06080 -0.05578 0.02452 0.03739 0.04692 0.04726 0.05403 0.06755 0.09075 0.10148 0.13198 0.14018 0.15398 0.15667 0.17100 0.17209 0.17724 0.20231 0.21102 0.22152 0.23111 0.23715 0.24270 0.26192 0.26817 0.27472 0.29081 0.30073 0.30618 0.33089 0.33485 0.35763 0.36797 0.37877 0.38932 0.40930 0.42005 0.42819 0.45604 0.45893 0.47968 0.51446 0.54160 0.55140 0.58393 0.60004 0.66882 0.67929 0.68498 0.71707 0.74803 0.74858 0.77906 0.79299 0.80939 0.83419 0.84782 0.89412 0.92875 0.99876 1.03423 1.05499 1.05560 1.05908 1.07513 1.09893 1.15858 1.19531 1.26585 1.39410 1.39854 1.71447 1.75606 7.68548 22.28915 22.40416 22.49695 22.50546 22.52916 22.66086 31.49461 31.51162 41.51217 41.52638 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82462 -18.81334 -14.02854 -14.01694 -10.03695 -10.03148 -9.97456 -9.96854 -9.96385 -9.95760 -1.01571 -1.00395 -0.91302 -0.83782 -0.78405 -0.71490 -0.68102 -0.65324 -0.59911 -0.58829 -0.51343 -0.50744 -0.46167 -0.44714 -0.42559 -0.42557 -0.40910 -0.39426 -0.39078 -0.37848 -0.34090 -0.32437 -0.31461 -0.30350 -0.28377 -0.27151 -0.26451 -0.26193 -0.21978 -0.21533 -0.07926 -0.06080 -0.05578 0.02452 0.03739 0.04692 0.04726 0.05403 0.06755 0.09075 0.10148 0.13198 0.14018 0.15398 0.15667 0.17100 0.17209 0.17724 0.20231 0.21102 0.22152 0.23111 0.23715 0.24270 0.26192 0.26817 0.27472 0.29081 0.30073 0.30618 0.33089 0.33485 0.35763 0.36797 0.37877 0.38932 0.40930 0.42005 0.42819 0.45604 0.45893 0.47968 0.51446 0.54160 0.55140 0.58393 0.60004 0.66882 0.67929 0.68498 0.71707 0.74803 0.74858 0.77906 0.79299 0.80939 0.83419 0.84782 0.89412 0.92875 0.99876 1.03423 1.05499 1.05560 1.05908 1.07513 1.09893 1.15858 1.19531 1.26585 1.39410 1.39854 1.71447 1.75606 7.68548 22.28915 22.40416 22.49695 22.50546 22.52916 22.66086 31.49461 31.51162 41.51217 41.52638 0.00006 -0.00004 -0.00012 0.00002 -0.00011 -0.00039 0.00026 -0.00017 -0.00009 -0.00005 0.00985 -0.00514 0.01966 -0.01962 0.42848 0.36530 0.01935 0.16613 0.00297 -0.11179 -0.01816 0.03472 -0.04921 0.00000 -0.08225 0.00049 -0.13411 0.01179 -0.00001 0.05096 0.00000 0.00791 0.00000 0.00222 -0.00391 0.00000 -0.00578 0.00000 0.00135 0.00000 -0.00001 0.00019 -0.20256 0.00274 -0.01555 0.00000 -0.01270 -0.02262 -0.00001 0.00264 -0.00421 0.00525 0.02790 0.01075 0.00002 -0.03249 0.00005 0.02837 -0.05362 0.00000 -0.01323 -0.00003 0.02726 0.04016 -0.10223 0.00017 -0.13246 -0.01690 0.04389 0.02330 0.10231 -0.00018 -0.00008 0.01334 0.12345 -0.03098 -0.01157 -0.04939 0.00001 0.01185 0.00000 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21489 0.79350 0.90967 1.38325 1.36160 0.16806 0.51909 0.54562 0.00917 0.02748 0.02080 1.13235 0.85932 0.95032 0.89227 1.18720 0.96182 1.28021 0.37530 0.13778 0.46260 1.13236 0.85932 0.95369 0.87859 1.02427 1.11905 1.28326 0.20987 0.28733 0.46120 1.15961 0.83046 0.87521 0.72039 0.95623 1.09394 0.92359 -0.00162 0.21952 0.34197 1.15977 0.83029 0.89293 0.74090 0.98429 1.06147 0.87861 0.01293 0.15061 0.29215 1.17441 0.81408 0.78564 0.21660 0.87034 0.85606 0.80226 -0.01489 -0.01244 0.17429 1.17439 0.81408 0.73467 0.68705 0.78074 0.91863 0.87351 -0.04120 0.05271 0.29539 1.17439 0.81437 0.78781 0.24797 0.81595 0.89381 0.81233 0.00956 0.22594 0.19128 1.17446 0.81412 0.77291 0.47136 0.86758 0.96829 0.73842 0.07208 0.15951 0.19646 1.17438 0.81429 0.75340 0.68021 0.92561 0.72076 0.98025 0.16463 0.09321 0.19744 1.17437 0.81430 0.75326 0.67136 0.91202 0.73913 0.97680 0.18125 0.08046 0.19751 0.51176 0.22214 0.51252 0.24578 0.51002 0.25035 0.51003 0.25035 0.51049 0.25604 0.51049 0.25603 0.51289 0.24701 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O N N C C C C C C H H H H H H H 0.046840 -0.239159 -0.208944 -0.119311 -0.003970 0.333646 -0.289969 0.026597 -0.235184 -0.504172 -0.500467 0.266108 0.241695 0.239627 0.239623 0.233472 0.233475 0.240093 0.00000 3.81441530e-01 -1.59274760e+00 -2.22626578e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9695 -4.0484 -0.0006 4.1628 -73.3798 -67.3291 -73.3981 -8.7670 -0.0022 -0.0012 -2.0108 4.0399 -2.0291 -8.7670 -0.0022 -0.0012 111.8303 -45.4889 -0.0086 8.4247 -22.1630 -0.0078 31.8368 -7.2197 -0.0099 -0.0049 -1903.4667 -871.9110 -92.1043 11.1162 -0.1395 85.2052 -0.0349 -0.1510 -0.0412 -518.8352 -372.9422 -179.0032 -0.0264 -0.0530 27.8862 0 -505.5171315 2.703E-9 1.803E-4 -1.4949621,3.0035483,-1.5085862,-6.5180671,-0.0016542,-0.00088 C01[X(C6H7Br1N2O2)] 0.3814415 -1.5927476 -0.0002226 @ -0.000055833 0.000034388 -0.000001080 -0.000113186 0.000211788 -0.000003599 0.000488343 -0.000065737 0.000017654 -0.000028358 -0.000169059 0.000015842 0.000271086 -0.000080807 0.000019291 0.000622275 0.000071468 0.000013160 -0.000290836 0.000082747 -0.000004593 -0.000732168 0.000164108 -0.000068066 -0.000228976 -0.000100851 0.000008431 0.000161297 -0.000206868 0.000000432 -0.000265863 0.000177587 0.000005575 0.000135586 0.000025298 -0.000001887 0.000034266 -0.000037865 -0.000000077 -0.000063007 0.000013449 -0.000058999 -0.000063423 0.000012750 0.000058737 0.000045546 -0.000015166 0.000034478 0.000047713 -0.000017825 -0.000035778 0.000035537 -0.000099404 0.000000479 211.98039999999992 AuxInfo=1/0/N:10,11,9,7,6,8,1,5,4,2,3/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:18BrOON2N2C3C3C3C3CCHHHHHHH/rB:;;;;s2s4;s1s6;s3s4s5;s5s7;s2;s3;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000255719 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H7BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.98039999999992 0 1 AuxInfo=1/0/N:10,11,9,7,6,8,1,5,4,2,3/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:18BrOON2N2C3C3C3C3CCHHHHHHH/rB:;;;;s2s4;s1s6;s3s4s5;s5s7;s2;s3;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31561.inp" -scrdir="/scratch/" chk=000255719-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 000255719 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000787 0.000184 0.006842 0.002058 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.007399e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 575.9287546911 125 287 125 40 40 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 0 211.98039999999992 AuxInfo=1/0/N:10,11,9,7,6,8,1,5,4,2,3/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:18BrOON2N2C3C3C3C3CCHHHHHHH/rB:;;;;s2s4;s1s6;s3s4s5;s5s7;s2;s3;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.147366 0.000000 6.028803 4.721533 0.000000 4.219755 2.363242 2.358917 0.000000 4.222186 4.172639 2.304203 2.437103 0.000000 2.950828 1.370691 3.583570 1.358183 2.801973 0.000000 1.939364 2.407643 4.089869 2.419833 2.439526 1.422606 0.000000 4.654905 3.590042 1.374589 1.365394 1.363296 2.325784 2.715679 0.000000 2.927555 3.668755 3.536858 2.760740 1.365022 2.413692 1.409358 2.303495 0.000000 4.621463 1.480483 4.909403 2.733401 5.033236 2.436229 3.750144 4.098790 4.848149 0.000000 6.866270 4.892792 1.477486 2.714021 3.658014 4.072090 4.966690 2.436641 4.740112 4.624226 0.000000 3.051867 4.576922 4.396521 3.854821 2.095082 3.420060 2.179311 3.288696 1.094411 5.849768 5.702765 0.000000 4.926184 2.046563 6.007709 3.800892 6.020216 3.295929 4.454202 5.163280 5.685013 1.098821 5.690407 6.620429 0.000000 5.145967 2.132581 4.643867 2.711102 5.042310 2.745817 4.088949 4.000587 5.032670 1.102860 4.220307 6.064637 1.816962 0.000000 5.145987 2.132583 4.643669 2.711044 5.042244 2.745775 4.088929 4.000573 5.032616 1.102860 4.219956 6.064583 1.816964 1.800189 0.000000 6.813947 4.623965 2.133160 2.691578 4.015702 3.970474 4.990455 2.749128 4.948412 4.216019 1.103465 5.951446 5.239234 4.011065 3.584267 0.000000 6.814540 4.624532 2.133141 2.691939 4.015943 3.970999 4.990974 2.749223 4.948830 4.216500 1.103466 5.951863 5.239753 3.585026 4.011133 1.799381 0.000000 7.871198 5.991634 2.045019 3.783822 4.348950 5.140035 5.947819 3.298135 5.560108 5.687270 1.099059 6.441449 6.737408 5.239397 5.238940 1.815922 1.815919 0.000000 C6H7BrN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.98039999999992 AuxInfo=1/0/N:10,11,9,7,6,8,1,5,4,2,3/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:18BrOON2N2C3C3C3C3CCHHHHHHH/rB:;;;;s2s4;s1s6;s3s4s5;s5s7;s2;s3;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 1.4615012 0.4524885 0.3470644 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= 3160 NPrTT= 15990 LenC2= 3051 LenP2D= 10863. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 1.76D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 124 124 124 124 125 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -505.376965583035 -505.394984936806 -0.018019353772 -505.500949602259 -0.105964665452 -505.498213828058 0.002735774201 -505.515420489283 -0.017206661226 -505.517077485590 -0.001656996307 -505.517109337116 -0.000031851525 -505.517130238919 -0.000020901803 -505.517130515337 -0.000000276418 -505.517130657593 -0.000000142256 -505.517130661008 -0.000000003414 -505.517130661465 -0.000000000457 -505.517130661480 -0.000000000015 -505.517130661497 -0.000000000016 -505.517130661 14 4.944956431435e+02 -2.327670685992e+03 7.517291574959e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=32079040. IVT= 67165 IEndB= 67165 NGot= 939524096 MDV= 908445182 LenX= 908445182 LenY= 908429116 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= 7875 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= 939523787 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=32046679. 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= 7875 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= 5.96D-15 1.75D-09 XBig12= 3.06D+02 1.07D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.96D-15 1.75D-09 XBig12= 1.04D+02 1.93D+00. 54 vectors produced by pass 2 Test12= 5.96D-15 1.75D-09 XBig12= 1.10D+00 3.03D-01. 54 vectors produced by pass 3 Test12= 5.96D-15 1.75D-09 XBig12= 2.39D-03 9.41D-03. 44 vectors produced by pass 4 Test12= 5.96D-15 1.75D-09 XBig12= 3.20D-07 8.87D-05. 10 vectors produced by pass 5 Test12= 5.96D-15 1.75D-09 XBig12= 2.70D-11 6.45D-07. 2 vectors produced by pass 6 Test12= 5.96D-15 1.75D-09 XBig12= 2.47D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 272 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.824 -3.054 106.384 -0.002 0.000 47.591 287.009 -25.640 210.925 -0.008 0.001 70.648 (Enter /mnt/data/applications/G09/g09/l716.exe) PT531.700S 2018-02-13T03:22:26.000+01:00 -18.82461 -18.81334 -14.02852 -14.01693 -10.03693 -10.03147 -9.97455 -9.96853 -9.96384 -9.95760 -1.01570 -1.00395 -0.91301 -0.83781 -0.78405 -0.71489 -0.68101 -0.65323 -0.59910 -0.58828 -0.51342 -0.50744 -0.46167 -0.44713 -0.42558 -0.42556 -0.40909 -0.39426 -0.39077 -0.37847 -0.34089 -0.32436 -0.31460 -0.30349 -0.28375 -0.27150 -0.26451 -0.26192 -0.21977 -0.21532 -0.07924 -0.06079 -0.05576 0.02454 0.03739 0.04694 0.04729 0.05400 0.06756 0.09077 0.10149 0.13199 0.14018 0.15399 0.15668 0.17106 0.17209 0.17724 0.20234 0.21103 0.22154 0.23112 0.23715 0.24273 0.26193 0.26813 0.27473 0.29081 0.30071 0.30618 0.33084 0.33488 0.35766 0.36801 0.37876 0.38936 0.40932 0.42006 0.42823 0.45596 0.45893 0.47967 0.51448 0.54161 0.55142 0.58395 0.60006 0.66885 0.67938 0.68497 0.71709 0.74802 0.74862 0.77908 0.79300 0.80936 0.83421 0.84785 0.89411 0.92875 0.99876 1.03423 1.05498 1.05564 1.05906 1.07513 1.09894 1.15859 1.19531 1.26587 1.39411 1.39857 1.71448 1.75607 7.68560 22.28916 22.40418 22.49695 22.50547 22.52916 22.66086 31.49463 31.51164 41.51218 41.52639 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O N N C C C C C C H H H H H H H 0.046920 -0.239205 -0.208973 -0.119317 -0.003966 0.333667 -0.290048 0.026611 -0.235197 -0.504059 -0.500424 0.266121 0.241663 0.239608 0.239604 0.233448 0.233451 0.240098 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br O O N N C C C C C C 0.046920 -0.239205 -0.208973 -0.119317 -0.003966 0.333667 -0.290048 0.026611 0.030924 0.216816 0.206573 0.00000 6.83132107e-01 1.48849214e+00 1.09800838e-04 1.56823632e+02 -3.05425536e+00 1.06383955e+02 -1.52644619e-03 1.13413672e-04 4.75913373e+01 -7.6124 -4.7572 -0.0006 -0.0006 0.0003 2.5763 57.9633 112.1080 133.9101 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 57.9606 112.1069 133.9087 136.3851 137.8939 159.9612 160.4063 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