Gaussian 09 GINC-KIMIK2021 CBGUSER 000078110 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 127.9468 0 1 AuxInfo=1/0/N:5,3,4,2,1/E:(2,3)/rA:12BrCCCCHHHHHHH/rB:s1;s2;s2;s3s4;s2;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24443.inp" -scrdir="/scratch/" chk=000078110.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 000078110 1 2 3 4 5 6 7 8 9 10 11 12 79 12 12 12 12 1 1 1 1 1 1 1 78.9183361 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 2 3 3 3 4 4 4 5 5 2 3 4 6 5 7 8 5 9 10 11 12 1.9461 1.5428 1.543 1.0974 1.5429 1.0933 1.0964 1.543 1.0964 1.0934 1.0927 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 5 5 7 2 2 2 5 5 9 3 3 3 4 4 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 3 4 6 4 6 6 5 7 8 7 8 8 5 9 10 9 10 10 4 11 12 11 12 12 115.8292 115.8078 110.7358 87.163 112.7804 112.7746 87.1666 115.7423 115.1372 115.4031 113.3535 108.876 87.1571 115.1439 115.7436 113.3435 115.4036 108.8833 87.1604 115.8609 113.7808 115.8695 113.7812 109.1466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 4 6 6 6 1 1 1 3 3 3 6 6 6 2 2 2 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 7 8 5 7 8 5 7 8 5 9 10 5 9 10 5 9 10 4 11 12 4 11 12 4 11 12 3 11 12 3 11 12 3 11 12 -142.497 100.5687 -27.9661 -25.0918 -142.026 89.4392 88.4589 -28.4753 -157.0101 142.5147 27.9985 -100.5551 25.0895 -89.4267 142.0196 -88.4668 157.0169 28.4633 25.091 142.5707 -89.7021 142.3425 -100.1778 27.5494 -91.1334 26.3462 154.0734 -25.0891 -142.5608 89.7036 91.1369 -26.3348 -154.0704 -142.3373 100.191 -27.5446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 82 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 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= 946 NPrTT= 4482 LenC2= 947 LenP2D= 3790. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 65 RedAO= T EigKep= 3.78D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.02058 0.02369 0.03294 0.03946 0.04540 0.04621 0.04740 0.05263 0.05791 0.05875 0.06466 0.06623 0.06917 0.07808 0.08292 0.10927 0.15417 0.22203 0.25722 0.26012 0.27360 0.29079 0.33996 0.34080 0.34084 0.34379 0.34432 0.34517 0.35300 RFO step: Lambda=-3.76911463D-08. 1 2 0.00040098 0.00000010 0.00000070 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3.84250 2.93620 2.93620 2.08070 2.97690 2.08105 2.08323 2.97690 2.08323 2.08105 2.08066 2.08413 2.05457 2.05457 1.81035 1.57800 1.98639 1.98639 1.51962 2.04114 1.94909 2.07210 1.94397 1.91096 1.51963 1.94910 2.04114 1.94397 2.07210 1.91096 1.55064 2.03332 1.95968 2.03332 1.95969 1.90710 -2.46722 1.70559 -0.51475 -0.33875 -2.44913 1.61372 1.69265 -0.41772 -2.63807 2.46721 0.51475 -1.70559 0.33875 -1.61372 2.44913 -1.69265 2.63807 0.41773 0.33400 2.41534 -1.65004 2.41619 -1.78566 0.43215 -1.62347 0.45787 2.67568 -0.33400 -2.41534 1.65004 1.62347 -0.45787 -2.67567 -2.41619 1.78566 -0.43215 -0.00001 0.00006 0.00006 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00018 0.00009 0.00009 0.00004 0.00004 0.00006 0.00001 0.00004 0.00001 0.00006 0.00005 0.00003 -0.00019 -0.00019 0.00036 0.00003 -0.00004 -0.00004 0.00004 -0.00011 0.00011 -0.00003 0.00017 -0.00012 0.00004 0.00011 -0.00011 0.00017 -0.00003 -0.00012 0.00007 0.00006 -0.00006 0.00006 -0.00006 -0.00005 0.00053 0.00057 0.00073 0.00026 0.00030 0.00046 0.00021 0.00026 0.00042 -0.00052 -0.00073 -0.00057 -0.00026 -0.00046 -0.00030 -0.00021 -0.00042 -0.00026 -0.00025 -0.00012 -0.00020 -0.00036 -0.00023 -0.00031 -0.00040 -0.00027 -0.00035 0.00025 0.00012 0.00020 0.00040 0.00027 0.00035 0.00036 0.00023 0.00031 0.00008 0.00017 0.00017 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00005 0.00008 0.00008 -0.00013 -0.00012 0.00006 0.00006 0.00007 -0.00016 0.00007 -0.00019 0.00024 0.00000 0.00007 0.00007 -0.00016 0.00024 -0.00019 0.00000 0.00000 -0.00004 0.00006 -0.00004 0.00006 -0.00003 -0.00001 0.00021 0.00028 0.00003 0.00025 0.00032 0.00005 0.00027 0.00034 0.00001 -0.00028 -0.00021 -0.00003 -0.00032 -0.00025 -0.00006 -0.00035 -0.00027 -0.00001 -0.00007 -0.00009 -0.00021 -0.00026 -0.00028 -0.00014 -0.00019 -0.00021 0.00001 0.00007 0.00009 0.00014 0.00019 0.00021 0.00021 0.00026 0.00028 -0.00010 0.00026 0.00026 0.00001 0.00004 0.00009 0.00001 0.00005 0.00001 0.00009 0.00002 0.00008 -0.00012 -0.00012 0.00023 -0.00008 0.00002 0.00002 0.00011 -0.00027 0.00018 -0.00022 0.00040 -0.00012 0.00011 0.00018 -0.00027 0.00040 -0.00022 -0.00012 0.00006 0.00003 0.00000 0.00002 0.00000 -0.00009 0.00052 0.00078 0.00101 0.00029 0.00055 0.00078 0.00027 0.00053 0.00076 -0.00052 -0.00101 -0.00078 -0.00029 -0.00079 -0.00055 -0.00027 -0.00077 -0.00053 -0.00026 -0.00019 -0.00029 -0.00056 -0.00049 -0.00059 -0.00054 -0.00046 -0.00056 0.00026 0.00019 0.00029 0.00053 0.00046 0.00056 0.00056 0.00049 0.00059 3.84240 2.93646 2.93646 2.08072 2.97694 2.08114 2.08323 2.97694 2.08323 2.08114 2.08068 2.08421 2.05445 2.05445 1.81059 1.57791 1.98641 1.98641 1.51973 2.04087 1.94927 2.07188 1.94437 1.91085 1.51973 1.94927 2.04087 1.94437 2.07188 1.91084 1.55071 2.03335 1.95968 2.03335 1.95969 1.90701 -2.46670 1.70637 -0.51374 -0.33846 -2.44858 1.61450 1.69292 -0.41720 -2.63730 2.46670 0.51373 -1.70637 0.33846 -1.61450 2.44858 -1.69292 2.63730 0.41720 0.33374 2.41515 -1.65033 2.41562 -1.78615 0.43156 -1.62400 0.45741 2.67511 -0.33374 -2.41515 1.65033 1.62400 -0.45741 -2.67511 -2.41562 1.78615 -0.43155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000014 0.001390 0.000401 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.393203e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 2 3 3 3 4 4 4 5 5 2 3 4 6 5 7 8 5 9 10 11 12 2.0334 1.5538 1.5538 1.1011 1.5753 1.1012 1.1024 1.5753 1.1024 1.1012 1.101 1.1029 -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 = 0.0|-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 1 1 1 3 3 4 2 2 2 5 5 7 2 2 2 5 5 9 3 3 3 4 4 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 3 4 6 4 6 6 5 7 8 7 8 8 5 9 10 9 10 10 4 11 12 11 12 12 117.718 117.7182 103.7256 90.4125 113.812 113.812 87.0681 116.9489 111.6748 118.7226 111.3812 109.4901 87.0681 111.675 116.9488 111.3812 118.7226 109.49 88.8453 116.5008 112.2816 116.5009 112.2817 109.2687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 1 1 1 4 4 4 6 6 6 1 1 1 3 3 3 6 6 6 2 2 2 7 7 7 8 8 8 2 2 2 9 9 9 10 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 7 8 5 7 8 5 7 8 5 9 10 5 9 10 5 9 10 4 11 12 4 11 12 4 11 12 3 11 12 3 11 12 3 11 -141.361 97.7231 -29.4931 -19.4088 -140.3246 92.4592 96.982 -23.9339 -151.1501 141.3609 29.4929 -97.7232 19.4088 -92.4592 140.3247 -96.982 151.15 23.9339 19.1366 138.3886 -94.5405 138.4372 -102.3107 24.7602 -93.0179 26.2341 153.3051 -19.1366 -138.3885 94.5404 93.0181 -26.2338 -153.3049 -138.4372 102.3108 -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 0 127.9468 AuxInfo=1/0/N:5,3,4,2,1/E:(2,3)/rA:12BrCCCCHHHHHHH/rB:s1;s2;s2;s3s4;s2;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;; 0.000000 1.946145 0.000000 2.963816 1.542834 0.000000 2.963574 1.542957 2.127300 0.000000 3.883666 2.127303 1.542860 1.543005 0.000000 2.550336 1.097432 2.212662 2.212699 2.625315 0.000000 3.589247 2.245169 1.093278 3.083173 2.241178 2.491606 0.000000 3.023552 2.240414 1.096376 2.657714 2.218904 3.127270 1.781255 0.000000 3.023431 2.240659 2.657722 1.096446 2.218964 3.127447 3.733251 2.755300 0.000000 3.588950 2.245359 3.083210 1.093360 2.241376 2.491647 3.906700 3.733305 1.781461 0.000000 4.638930 3.086087 2.246151 2.246381 1.092716 3.703308 2.911686 2.495745 2.495856 2.912046 0.000000 4.569943 2.647118 2.223898 2.224032 1.096104 2.701489 2.499252 3.112720 3.112800 2.499429 1.783578 0.000000 10.0940449 1.6433402 1.5094852 -0.72782 -0.60758 -0.58794 -0.50977 -0.44950 -0.42833 -0.36480 -0.35772 -0.34489 -0.29697 -0.29414 -0.28356 -0.23394 -0.23269 -0.02710 0.03294 0.04614 0.05789 0.07489 0.08687 0.11589 0.13981 0.15126 0.16357 0.17910 0.18990 0.22660 0.23065 0.23515 0.25897 0.27505 0.28643 0.28768 0.32749 0.36272 0.36544 0.40453 0.41191 0.41925 0.44417 0.46166 0.49278 0.50722 0.51921 0.74824 0.91353 0.94689 0.94829 1.02914 1.08888 1.10474 1.11192 1.16243 1.23901 1.36425 6.69677 22.47217 22.54982 22.57125 22.69120 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 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 -9.95229 -9.90438 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0.04349 -0.06985 0.01396 0.19855 0.03839 0.15237 -0.03848 -0.02895 0.00395 -0.00662 -0.04972 -0.03392 0.01250 0.02730 -0.01827 0.01689 0.04795 -0.05134 -0.02246 -0.02923 0.11402 -0.03081 0.04591 -0.04407 0.04166 -0.05646 -0.03514 -0.01286 -0.06717 -0.10341 -0.02411 0.00257 0.02703 0.01309 -0.04760 -0.04055 0.03163 0.01617 0.05742 0.00711 -0.34229 -0.15244 -0.27326 -0.12236 0.19324 0.51337 1.03853 0.32970 -0.04507 0.65002 -0.45839 0.07276 0.02955 0.00345 -0.01092 0.00112 0.00125 0.00118 0.00414 0.00081 -0.02106 0.00772 -0.03092 0.00538 -0.04558 0.04619 -0.04697 -0.00307 0.11117 0.00457 0.13418 -0.00820 -0.04885 -0.04421 -0.01862 -0.14503 -0.17826 0.18001 -0.06276 0.01341 0.05212 -0.18630 -0.81866 -0.20133 -0.51015 1.74655 -0.53001 0.60500 -0.70755 0.92784 -0.23168 -0.13438 0.02149 -0.81308 -0.58329 -1.69836 0.53507 -1.19982 -0.49122 -0.72550 -0.27728 0.35447 -0.08095 -0.88373 -1.06276 -0.69436 0.90531 1.45393 0.43329 -0.47698 -1.40006 -1.51087 -0.88514 -0.55580 -2.08054 0.13630 -0.22087 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-1.06198 -0.69405 0.90641 -1.45824 0.41600 -0.47714 -1.40124 1.51153 -0.88161 0.55673 -2.08001 0.13625 -0.22052 -0.15429 -0.01734 -0.11412 0.06623 -0.00027 -0.00033 0.00000 -0.00024 0.03795 -0.01970 0.11392 -0.00716 -0.05814 0.15916 0.06340 -0.01563 0.10626 0.06022 -0.11201 0.02814 0.16560 -0.00228 -0.04429 0.01387 0.01709 0.02069 -0.03956 0.02153 0.01193 -0.07478 -0.02845 0.00716 0.04564 -0.02745 0.01437 0.04257 -0.05258 0.04402 -0.00504 -0.04602 0.01463 0.04244 0.08115 0.06723 0.15451 0.02814 0.02558 -0.00447 -0.01026 -0.00187 0.02406 0.09359 -0.00135 -0.24258 -0.31010 0.06092 -0.19293 0.53920 -0.33905 0.06248 -0.25480 1.09984 -0.41930 -0.56419 0.00841 0.02169 0.00386 0.01323 0.00288 -0.00047 0.00288 -0.00013 -0.00023 0.01232 -0.00285 0.01878 -0.00401 -0.02704 0.07466 0.02644 0.00245 0.05776 0.02312 -0.06238 0.00646 0.13608 0.01680 -0.07068 0.04471 0.16871 -0.05340 -0.27517 0.16084 -0.12810 -0.87323 -0.49692 0.04807 0.55622 -0.40760 0.12869 1.21531 -1.24002 -0.35235 0.14677 -0.22435 0.29172 0.41223 0.01178 0.96275 2.57554 1.06646 0.52203 -0.60479 -0.28130 -0.17323 0.10475 1.02912 0.47238 0.26055 1.26424 -0.82211 0.72168 -0.84208 0.57765 -0.73053 0.41062 -2.58844 1.46252 0.29982 0.03794 -0.04384 -0.02705 -0.09099 0.08939 -0.00001 -0.00028 -0.00022 -0.00029 0.03420 -0.03388 0.00000 0.12487 0.05819 0.01593 -0.17533 0.07827 -0.00001 0.00005 -0.09732 0.18876 -0.00008 0.03906 0.00023 -0.06150 -0.01527 0.00001 0.02361 0.00197 0.00003 -0.01536 -0.04208 -0.00001 -0.08530 0.00005 -0.04403 -0.06678 -0.00012 0.03272 -0.00002 -0.03576 0.00036 -0.04566 -0.06875 0.15867 0.00071 0.06401 0.02031 -0.00016 -0.00003 0.06182 0.00002 -0.01010 0.05858 -0.24847 0.34508 -0.00041 0.09558 0.52866 0.77332 0.00004 0.46536 0.00008 -0.92979 0.46874 0.13216 0.01651 0.01687 0.00001 -0.00310 0.00042 -0.00036 -0.00028 0.00277 0.01201 -0.01126 0.00000 0.02425 0.03833 0.01046 -0.07561 0.05531 0.00001 0.00005 -0.03697 0.14934 -0.00004 0.04938 0.00029 -0.23321 -0.12713 0.00002 0.00389 -0.16252 0.00027 -0.27643 -0.68023 -0.00093 -1.18629 0.00068 -0.76457 -1.20887 -0.00256 -0.72567 -0.00054 -0.06250 -0.00174 0.22842 -0.55667 2.94364 0.01390 1.05813 -0.09362 -0.00126 -0.00003 0.48148 0.00051 -0.08902 0.10477 0.12855 -1.61257 -0.00196 0.20839 -1.15842 -1.76815 -0.00065 -0.61100 -0.00038 2.38986 0.18726 -0.92462 -0.03095 -0.07988 0.00001 -0.09831 -0.00012 -0.00037 -0.00029 -0.00040 0.03923 -0.03602 0.00001 0.10960 0.12346 0.05960 0.02007 -0.19308 -0.00002 0.00001 0.17681 -0.01854 0.00012 0.02913 0.00017 0.01473 0.02389 -0.00001 -0.02730 0.00332 -0.00001 -0.05730 0.02124 -0.00004 -0.01388 0.00006 0.13131 -0.04307 -0.00005 0.04414 0.00003 0.01133 -0.00109 0.14288 0.07181 0.04226 0.00021 -0.05175 0.02545 -0.00010 0.00001 -0.01253 0.00003 -0.02127 0.01213 -0.35277 0.26621 0.00135 -0.21119 0.44182 -0.88645 -0.00119 0.73154 -0.00011 0.40131 0.65588 0.03881 0.02639 0.01627 0.00001 -0.00300 0.00071 0.00145 0.00113 0.00403 -0.02571 -0.00118 0.00000 0.03932 0.03975 0.05736 -0.01233 -0.13007 -0.00003 0.00002 0.15561 0.01590 0.00010 0.00870 0.00007 -0.00516 0.14311 -0.00012 -0.43432 -0.02260 -0.00011 -0.91105 -0.25919 -0.00113 -0.86822 0.00167 1.70716 -1.13337 -0.00125 0.81682 0.00007 0.29108 -0.00265 0.39161 0.43251 -1.62749 -0.00773 -1.73399 -0.11171 0.00073 0.00032 0.05917 0.00051 -1.15279 -0.44884 -0.67220 -1.36207 -0.00644 0.99592 -1.09584 1.87954 0.00162 -0.58462 0.00032 -1.92287 -0.99455 0.26963 -0.14287 -0.12966 0.00001 -0.05723 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.21133 0.77632 1.01650 1.35704 1.29917 0.21736 0.56219 0.49833 0.02684 0.03455 0.02850 1.17450 0.81404 0.72823 0.76574 0.73546 0.89218 0.93065 0.05382 0.11552 0.24744 1.17431 0.81422 0.73276 0.60196 0.83464 0.89662 0.92971 0.07330 0.13878 0.20862 1.17431 0.81423 0.73275 0.60207 0.83458 0.89655 0.92966 0.07336 0.13879 0.20860 1.17426 0.81431 0.72890 0.61065 0.88712 0.84742 0.93760 0.11612 0.07836 0.26553 0.51402 0.18263 0.52044 0.23935 0.51238 0.23590 0.51235 0.23595 0.52040 0.23941 0.51890 0.23973 0.51616 0.25657 2.5723 0.0002 0.4049 2.6040 -45.0133 -40.8491 -38.6841 0.0009 0.3298 0.0001 -3.4978 0.6664 2.8314 0.0009 0.3298 0.0001 62.5953 0.0012 6.1268 20.7648 -0.0006 -1.0000 20.4681 0.0001 1.6568 -0.0005 -658.8195 -167.1233 -84.1268 0.0079 2.3303 0.0006 -0.0008 -11.4854 0.0011 -146.7423 -124.0447 -40.9616 0.0013 -2.2757 -0.0002 0 0 0 0 0 0 0 0 0 0 0 0 127.9468 AuxInfo=1/0/N:5,3,4,2,1/E:(2,3)/rA:12BrCCCCHHHHHHH/rB:s1;s2;s2;s3s4;s2;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;; 0.000000 2.033366 0.000000 3.080221 1.553770 0.000000 3.080224 1.553770 2.205258 0.000000 3.998813 2.155318 1.575306 1.575306 0.000000 2.531669 1.101060 2.237845 2.237845 2.748235 0.000000 3.697344 2.275488 1.101244 3.160038 2.315536 2.531334 0.000000 3.086791 2.212405 1.102397 2.736678 2.227804 3.107772 1.799475 0.000000 3.086797 2.212408 2.736680 1.102397 2.227803 3.107775 3.815311 2.845078 0.000000 3.697347 2.275488 3.160039 1.101244 2.315536 2.531334 3.978267 3.815309 1.799474 0.000000 4.724176 3.100618 2.289486 2.289487 1.101037 3.819806 3.007933 2.510693 2.510693 3.007934 0.000000 4.721604 2.713571 2.239509 2.239509 1.102875 2.896981 2.558946 3.115270 3.115270 2.558946 1.797236 0.000000 9.6548541 1.5422693 1.4124347 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= 65 65 65 65 65 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 946 NPrTT= 4482 LenC2= 947 LenP2D= 3769. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 65 RedAO= T EigKep= 3.78D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 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= 65 65 65 65 65 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -169.632523401461 -169.653766832994 -0.021243431533 -169.744098984782 -0.090332151789 -169.743985843395 0.000113141387 -169.744867834456 -0.000881991060 -169.744883326097 -0.000015491642 -169.744883412453 -0.000000086356 -169.744883422988 -0.000000010535 -169.744883424602 -0.000000001614 -169.744883424642 -0.000000000040 -169.744883424642 0.000000000000 -169.744883425 11 1.602584286563e+02 -7.068251142741e+02 2.175595008539e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3219732. IVT= 32029 IEndB= 32029 NGot= 939524096 MDV= 937190483 LenX= 937190483 LenY= 937185817 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= 2145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.01201569e+00 6.92534620e-05 1.59298617e-01 1 2 3 4 5 6 7 8 9 10 11 12 35 6 6 6 6 1 1 1 1 1 1 1 -0.024707781 0.000014742 -0.001581084 0.010682176 -0.000070018 -0.014048788 0.005973584 0.023282140 0.015640772 0.006022504 -0.023236310 0.015651088 0.010896513 -0.000033857 -0.015709329 -0.004625514 0.000003033 0.001611033 -0.001778552 0.008158036 0.001708521 -0.003328983 -0.003292104 -0.002929667 -0.003333984 0.003299708 -0.002878328 -0.001789695 -0.008111883 0.001674553 0.005632679 -0.000011262 -0.003237023 0.000357054 -0.000002225 0.004098251 0.024707781 0.009460238 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -169.752083825483 -169.752093607863 -0.000009782381 -169.752093623142 -0.000000015279 -169.752093637301 -0.000000014159 -169.752093639343 -0.000000002042 -169.752093639430 -0.000000000087 -169.752093639441 -0.000000000010 -169.752093639442 -0.000000000001 -169.752093639 8 1.599860132500e+02 -7.004665221608e+02 2.145501411116e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3219732. IVT= 32029 IEndB= 32029 NGot= 939524096 MDV= 937190483 LenX= 937190483 LenY= 937185817 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= 2145 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 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 -9.958895 -9.911746 -9.911541 -9.911534 -0.793333 -0.716076 -0.609417 -0.589700 -0.505921 -0.448698 -0.426214 -0.356994 -0.354930 -0.342983 -0.295867 -0.293461 -0.288241 -0.233985 -0.232799 -0.045998 0.034830 0.045549 0.053130 0.065667 0.082360 0.114002 0.136741 0.152840 0.153640 0.171009 0.181079 0.220512 0.231058 0.240640 0.261012 0.276658 0.283748 0.287106 0.319276 0.350337 0.358246 0.400085 0.409058 0.418765 0.437871 0.457964 0.487459 0.496616 0.510664 0.747272 0.912004 0.949275 0.951439 1.018845 1.075189 1.087873 1.090783 1.144647 1.218645 1.359323 6.401564 22.459532 22.544273 22.569095 22.665899 15.960098 15.959254 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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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.21314 0.77129 1.00353 1.35001 1.30380 0.23945 0.57264 0.51581 0.02504 0.03595 0.03142 1.17462 0.81403 0.73245 0.76002 0.70939 0.87993 0.91790 0.08212 0.11097 0.25161 1.17435 0.81426 0.73282 0.61403 0.82232 0.88957 0.92969 0.07334 0.14067 0.20045 1.17435 0.81426 0.73282 0.61403 0.82233 0.88957 0.92969 0.07334 0.14066 0.20046 1.17433 0.81432 0.72839 0.62767 0.87681 0.82707 0.93582 0.11876 0.08695 0.25601 0.51336 0.18624 0.51533 0.24462 0.50994 0.24801 0.50994 0.24801 0.51533 0.24462 0.51506 0.24802 0.51351 0.26376 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br C C C C H H H H H H H -0.062071 -0.433033 -0.391501 -0.391500 -0.446137 0.300399 0.240048 0.242049 0.242049 0.240048 0.236921 0.222729 0.00000 1.11488265e+00 -7.67033677e-05 1.98616291e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8337 -0.0002 0.5048 2.8784 -45.5620 -40.5077 -39.0427 0.0004 -0.0337 0.0001 -3.8579 1.1964 2.6614 0.0004 -0.0337 0.0001 66.6508 -0.0072 8.0982 21.8892 -0.0027 0.0479 21.4796 -0.0024 2.9343 0.0002 -702.1131 -171.7397 -85.7697 0.0195 -3.6021 0.0239 0.0034 -17.3984 0.0037 -155.9218 -131.4280 -42.1313 0.0010 -3.5662 0.0069 0 -169.7520936 2.337E-9 3.38E-5 -2.8682333,0.8895133,1.97872,0.0003334,-0.0250365,0.0000685 C01 [X(C4H7Br1)] 1.1148826 -0.0000767 0.1986163 @ 0.000011288 0.000000008 0.000009532 -0.000113376 -0.000000022 0.000073172 0.000044586 0.000004319 -0.000083065 0.000044378 -0.000005075 -0.000083273 -0.000000653 0.000000332 0.000007576 0.000011851 -0.000000040 0.000014197 0.000002832 0.000010945 0.000024970 -0.000016135 0.000027809 0.000003928 -0.000016330 -0.000027573 0.000004160 0.000002796 -0.000010660 0.000024953 0.000005445 -0.000000053 -0.000010269 0.000023317 0.000000010 0.000014118 127.9468 AuxInfo=1/0/N:5,3,4,2,1/E:(2,3)/rA:12BrCCCCHHHHHHH/rB:s1;s2;s2;s3s4;s2;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000078110 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H7Br)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 127.9468 0 1 AuxInfo=1/0/N:5,3,4,2,1/E:(2,3)/rA:12BrCCCCHHHHHHH/rB:s1;s2;s2;s3s4;s2;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24821.inp" -scrdir="/scratch/" chk=000078110-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 000078110 1 2 3 4 5 6 7 8 9 10 11 12 79 12 12 12 12 1 1 1 1 1 1 1 78.9183361 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 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 (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| 0.000105 0.000037 0.002715 0.001031 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.119031e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 156.1782900862 65 143 65 19 19 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 127.9468 AuxInfo=1/0/N:5,3,4,2,1/E:(2,3)/rA:12BrCCCCHHHHHHH/rB:s1;s2;s2;s3s4;s2;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;; 0.000000 2.033366 0.000000 3.080221 1.553769 0.000000 3.080224 1.553769 2.205258 0.000000 3.998813 2.155318 1.575306 1.575306 0.000000 2.531668 1.101060 2.237846 2.237845 2.748234 0.000000 3.697344 2.275487 1.101244 3.160038 2.315535 2.531333 0.000000 3.086791 2.212405 1.102397 2.736678 2.227804 3.107773 1.799476 0.000000 3.086797 2.212408 2.736680 1.102397 2.227804 3.107774 3.815310 2.845078 0.000000 3.697347 2.275487 3.160039 1.101244 2.315536 2.531333 3.978266 3.815309 1.799474 0.000000 4.724175 3.100617 2.289486 2.289487 1.101037 3.819805 3.007932 2.510692 2.510693 3.007934 0.000000 4.721604 2.713570 2.239510 2.239509 1.102875 2.896981 2.558945 3.115271 3.115270 2.558946 1.797236 0.000000 C4H7Br C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 127.9468 AuxInfo=1/0/N:5,3,4,2,1/E:(2,3)/rA:12BrCCCCHHHHHHH/rB:s1;s2;s2;s3s4;s2;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;; 9.6548562 1.5422696 1.4124350 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= 946 NPrTT= 4482 LenC2= 947 LenP2D= 3769. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 65 RedAO= T EigKep= 3.78D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 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= 65 65 65 65 65 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -169.652227451820 -169.669365119980 -0.017137668159 -169.750982807814 -0.081617687834 -169.750794191664 0.000188616150 -169.752081239848 -0.001287048184 -169.752103099415 -0.000021859567 -169.752103841829 -0.000000742415 -169.752103852161 -0.000000010332 -169.752103856992 -0.000000004831 -169.752103857098 -0.000000000105 -169.752103857099 -0.000000000001 -169.752103857 11 1.599860178606e+02 -7.004665931145e+02 2.145501813107e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3219840. IVT= 32137 IEndB= 32137 NGot= 939524096 MDV= 937190375 LenX= 937190375 LenY= 937185709 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= 2145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523907 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3189699. 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= 2145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 2.24D-15 2.56D-09 XBig12= 9.77D+01 6.89D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.24D-15 2.56D-09 XBig12= 1.46D+01 1.34D+00. 36 vectors produced by pass 2 Test12= 2.24D-15 2.56D-09 XBig12= 1.76D-01 1.01D-01. 36 vectors produced by pass 3 Test12= 2.24D-15 2.56D-09 XBig12= 3.22D-05 1.15D-03. 14 vectors produced by pass 4 Test12= 2.24D-15 2.56D-09 XBig12= 1.73D-09 6.65D-06. 1 vectors produced by pass 5 Test12= 2.24D-15 2.56D-09 XBig12= 3.07D-13 1.04D-07. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 159 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 55.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.857 0.000 44.689 -4.056 0.000 41.180 126.421 0.000 65.045 -11.296 0.000 65.654 (Enter /mnt/data/applications/G09/g09/l716.exe) PT129.400S 2017-06-13T14:20:10.000+02:00 -9.95890 -9.91174 -9.91154 -9.91153 -0.79333 -0.71608 -0.60942 -0.58970 -0.50592 -0.44870 -0.42621 -0.35699 -0.35493 -0.34298 -0.29587 -0.29346 -0.28824 -0.23398 -0.23280 -0.04600 0.03484 0.04557 0.05313 0.06567 0.08236 0.11401 0.13674 0.15284 0.15364 0.17101 0.18108 0.22051 0.23106 0.24064 0.26101 0.27666 0.28375 0.28711 0.31927 0.35034 0.35825 0.40009 0.40907 0.41876 0.43786 0.45793 0.48745 0.49660 0.51066 0.74729 0.91201 0.94927 0.95144 1.01885 1.07519 1.08787 1.09078 1.14465 1.21865 1.35932 6.40158 22.45953 22.54427 22.56909 22.66590 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br C C C C H H H H H H H -0.062051 -0.433047 -0.391498 -0.391497 -0.446135 0.300401 0.240049 0.242042 0.242042 0.240048 0.236913 0.222733 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Br C C C C -0.062051 -0.132646 0.090593 0.090593 0.013511 0.00000 -1.12454163e+00 1.54429190e-07 1.33147322e-01 7.98573031e+01 -1.34975626e-05 4.46892100e+01 -4.05564474e+00 4.75067769e-06 4.11802538e+01 -10.1333 -0.0003 0.0002 0.0006 8.3301 15.7003 136.9781 236.8635 278.1683 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 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 136.9779 236.8629 278.1682 461.4342 698.9835 781.0056 798.1506 902.6315 913.6560 938.7075 1019.9698 1035.2911 1084.7985 1162.7550 1190.5876 1212.1376 1228.7187 1234.0326 1253.8855 1257.9517 1451.4472 1460.8244 1474.9391 3030.2811 3035.0265 3040.9791 3081.6389 3100.3607 3109.8672 3126.3421 2.2076 3.2901 4.1951 2.3366 1.9215 1.1724 1.9166 2.1697 3.0317 1.2406 2.6854 2.1462 2.0167 1.2877 1.3422 1.0937 1.3271 1.3292 1.3388 1.4221 1.0866 1.0832 1.1185 1.0565 1.0583 1.0640 1.0926 1.1063 1.1080 1.1065 0.0244 0.1088 0.1913 0.2931 0.5531 0.4213 0.7194 1.0415 1.4911 0.6441 1.6460 1.3553 1.3983 1.0258 1.1209 0.9468 1.1805 1.1926 1.2402 1.3259 1.3488 1.3619 1.4337 5.7161 5.7438 5.7973 6.1132 6.2654 6.3138 6.3717 0.6132 0.1396 6.9070 6.3062 28.3225 2.5114 42.9044 1.9282 0.9466 5.5553 14.7816 1.6776 2.2852 3.1031 8.9051 1.0282 8.8493 0.0564 52.8013 3.5850 11.5524 6.4717 2.5017 30.8529 50.6461 13.6740 3.8596 3.0604 15.7158 64.0454 35 6 6 6 6 1 1 1 1 1 1 1 0.03 0.00 0.03 -0.02 0.00 -0.13 -0.04 0.01 -0.12 -0.04 -0.01 -0.12 -0.08 0.00 0.20 -0.09 0.00 -0.13 0.10 -0.09 -0.22 -0.18 0.19 -0.23 -0.18 -0.19 -0.23 0.10 0.09 -0.22 -0.36 0.00 0.39 0.21 0.00 0.41 0.00 0.06 0.00 0.00 -0.23 0.00 -0.21 -0.12 0.04 0.21 -0.12 -0.04 0.00 0.11 0.00 0.00 -0.25 0.00 -0.39 -0.03 0.11 -0.29 -0.26 0.06 0.29 -0.26 -0.06 0.39 -0.03 -0.11 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