Gaussian 09 GINC-KIMIK2024 CBGUSER 000051260 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.96260319999993 0 1 AuxInfo=1/0/N:6,7,8,4,5,1,2,3/rA:19BrFNCCCCCHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2677.inp" -scrdir="/scratch/" chk=000051260.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 000051260 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 19 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 18.9984033 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 1.0078250 1.0078250 1.0078250 3 1 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 7 8 4 5 6 7 9 10 8 11 12 13 14 15 16 17 18 19 1.948 1.3606 1.4625 1.4624 1.4624 1.5172 1.0976 1.0985 1.5164 1.0939 1.0976 1.097 1.0943 1.0962 1.0938 1.0917 1.0946 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 3 7 7 9 3 3 3 8 8 11 3 3 3 13 13 14 1 1 1 4 4 16 2 2 2 5 5 18 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 6 7 9 10 9 10 10 8 11 12 11 12 12 13 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 110.4564 110.4504 110.4612 109.931 109.4576 111.0825 109.2077 110.144 106.954 110.7008 112.4155 112.2151 104.5223 109.6975 106.945 110.3373 111.9037 112.534 104.836 107.5699 109.2915 109.6516 106.5959 102.5169 112.778 114.3459 110.1813 108.5063 107.7777 105.7205 111.9746 113.4232 109.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 9 10 7 9 10 8 11 12 8 11 12 13 14 15 13 14 15 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 -56.167 -176.1178 66.0003 -178.6667 61.3825 -56.4994 178.6726 62.1952 -58.4029 -58.834 -175.3114 64.0905 -49.1585 -165.4764 70.9961 -171.6554 72.0266 -51.5008 -178.0923 -59.4795 67.4403 -57.9898 60.623 -172.4572 59.1851 177.7979 -55.2823 -178.7545 -59.9214 64.0914 -57.4909 61.3423 -174.645 56.8723 175.7054 -60.2818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 2415 NPrTT= 11662 LenC2= 2371 LenP2D= 8612. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 4.72D-03 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00199 0.00371 0.00493 0.00862 0.01865 0.04733 0.05083 0.05381 0.05587 0.05707 0.05816 0.05839 0.05990 0.07074 0.07478 0.08877 0.09308 0.12512 0.12801 0.15310 0.15756 0.15906 0.15992 0.16021 0.16139 0.16264 0.17027 0.20637 0.21507 0.22271 0.22428 0.23461 0.25361 0.30047 0.31066 0.33771 0.33940 0.34019 0.34118 0.34184 0.34235 0.34355 0.34488 0.34584 0.34635 0.35310 0.36867 0.37489 0.39262 0.40918 RFO step: Lambda=-4.40656173D-08. 1 2 3 0.00179113 0.00000183 0.00000000 0.00000124 0.00000027 0.00000027 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 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 3.85565 2.77352 2.79063 2.79374 2.78720 2.90475 2.08679 2.10238 2.90120 2.08861 2.10319 2.08615 2.08759 2.10966 2.07773 2.08036 2.08662 2.08828 2.02271 2.02202 2.00094 1.89315 1.90841 1.97102 1.90394 1.91939 1.86705 1.92395 1.91628 1.95301 1.89978 1.90375 1.86554 1.92025 1.92044 1.97573 1.87359 1.89042 1.88013 1.92597 1.84661 1.82974 1.95311 1.96806 1.93248 1.89653 1.87459 1.86433 1.94650 1.95543 1.92259 -1.49593 2.71277 0.63621 2.36793 0.29345 -1.78311 2.30392 0.21112 -1.85741 -1.55126 2.63912 0.57060 -0.92040 -2.98126 1.19730 2.93450 0.87363 -1.23100 3.11406 -1.11786 1.07450 -1.09182 0.95944 -3.13139 0.95074 3.00201 -1.08882 3.07364 -1.14646 1.01786 -1.10680 0.95629 3.12061 0.92277 2.98586 -1.13300 0.00000 -0.00003 0.00003 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00004 -0.00001 -0.00007 0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00026 0.00001 -0.00004 0.00004 0.00002 0.00001 0.00005 0.00011 0.00005 0.00003 -0.00001 -0.00001 0.00006 -0.00003 0.00003 0.00003 0.00003 -0.00027 -0.00015 -0.00004 -0.00010 -0.00024 0.00009 0.00008 0.00005 0.00012 0.00001 0.00008 -0.00001 0.00005 -0.00012 -0.00001 0.00001 -0.00010 0.00001 0.00016 0.00002 -0.00009 0.00004 -0.00004 0.00004 0.00000 -0.00003 0.00000 0.00007 0.00010 0.00012 -0.00013 -0.00009 -0.00005 0.00190 0.00200 0.00195 0.00250 0.00260 0.00255 0.00002 -0.00010 -0.00013 -0.00062 -0.00074 -0.00077 -0.00060 -0.00074 -0.00056 0.00009 -0.00005 0.00012 -0.00040 -0.00042 -0.00046 -0.00070 -0.00073 -0.00076 -0.00048 -0.00051 -0.00054 0.00006 0.00015 -0.00008 0.00020 0.00029 0.00006 0.00015 0.00024 0.00001 0.00002 0.00006 0.00018 0.00011 0.00009 -0.00007 -0.00003 0.00001 0.00001 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00024 -0.00012 -0.00031 -0.00010 0.00005 0.00008 -0.00018 0.00013 0.00002 -0.00001 -0.00003 -0.00002 0.00004 0.00011 -0.00008 -0.00005 0.00002 -0.00004 0.00003 0.00003 0.00002 -0.00003 0.00001 -0.00013 -0.00002 0.00009 0.00007 -0.00008 -0.00006 -0.00006 0.00014 0.00000 0.00005 0.00022 0.00047 0.00037 0.00121 0.00145 0.00135 0.00058 0.00056 0.00069 -0.00031 -0.00033 -0.00020 -0.00046 -0.00048 -0.00048 0.00048 0.00047 0.00046 -0.00030 -0.00032 -0.00017 -0.00040 -0.00042 -0.00027 -0.00041 -0.00043 -0.00028 -0.00008 -0.00012 0.00005 -0.00010 -0.00014 0.00003 -0.00011 -0.00016 0.00001 -0.00003 -0.00020 0.00019 0.00007 0.00012 -0.00005 -0.00003 0.00005 0.00012 0.00001 0.00003 -0.00004 0.00000 0.00005 -0.00002 0.00000 0.00001 0.00000 -0.00050 -0.00027 -0.00035 -0.00021 -0.00019 0.00017 -0.00010 0.00018 0.00014 0.00000 0.00005 -0.00003 0.00009 -0.00002 -0.00009 -0.00004 -0.00008 -0.00003 0.00019 0.00005 -0.00007 0.00001 -0.00003 -0.00009 -0.00002 0.00006 0.00007 -0.00001 0.00004 0.00006 0.00001 -0.00009 0.00000 0.00212 0.00247 0.00232 0.00371 0.00405 0.00390 0.00060 0.00046 0.00056 -0.00093 -0.00107 -0.00097 -0.00105 -0.00121 -0.00104 0.00057 0.00041 0.00058 -0.00070 -0.00074 -0.00063 -0.00110 -0.00115 -0.00103 -0.00089 -0.00094 -0.00082 -0.00001 0.00003 -0.00003 0.00010 0.00015 0.00009 0.00003 0.00008 0.00002 3.85562 2.77332 2.79082 2.79381 2.78732 2.90470 2.08677 2.10243 2.90132 2.08863 2.10321 2.08611 2.08758 2.10971 2.07771 2.08036 2.08663 2.08828 2.02221 2.02176 2.00059 1.89294 1.90822 1.97119 1.90385 1.91957 1.86719 1.92395 1.91633 1.95298 1.89987 1.90374 1.86545 1.92020 1.92036 1.97570 1.87379 1.89047 1.88006 1.92598 1.84658 1.82965 1.95309 1.96812 1.93255 1.89652 1.87463 1.86439 1.94651 1.95534 1.92259 -1.49381 2.71524 0.63853 2.37164 0.29750 -1.77921 2.30452 0.21158 -1.85685 -1.55219 2.63805 0.56963 -0.92145 -2.98248 1.19626 2.93507 0.87404 -1.23041 3.11336 -1.11860 1.07387 -1.09292 0.95830 -3.13242 0.94986 3.00107 -1.08964 3.07362 -1.14643 1.01783 -1.10670 0.95643 3.12069 0.92281 2.98595 -1.13298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000014 0.006271 0.001791 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.195720e-07 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 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 7 8 4 5 6 7 9 10 8 11 12 13 14 15 16 17 18 19 2.0403 1.4677 1.4767 1.4784 1.4749 1.5371 1.1043 1.1125 1.5352 1.1052 1.113 1.1039 1.1047 1.1164 1.0995 1.1009 1.1042 1.1051 -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 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 4 4 5 3 3 3 7 7 9 3 3 3 8 8 11 3 3 3 13 13 14 1 1 1 4 4 16 2 2 2 5 5 18 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 6 7 9 10 9 10 10 8 11 12 11 12 12 13 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 115.8927 115.8533 114.6455 108.4694 109.344 112.931 109.0879 109.9728 106.9743 110.2341 109.7948 111.8991 108.8492 109.0769 106.8876 110.022 110.0333 113.201 107.3491 108.3132 107.7238 110.35 105.8029 104.8362 111.9049 112.7615 110.723 108.6629 107.4063 106.8183 111.5261 112.0377 110.1565 -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 = 0.0|-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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 9 9 9 10 10 10 3 3 3 11 11 11 12 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 7 9 10 7 9 10 8 11 12 8 11 12 13 14 15 13 14 15 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 -85.7106 155.4302 36.452 135.6725 16.8133 -102.1649 132.0048 12.0961 -106.4216 -88.8808 151.2105 32.6929 -52.7348 -170.8137 68.6002 168.1342 50.0553 -70.5308 178.4225 -64.0485 61.5641 -62.5568 54.9721 -179.4153 54.4735 172.0025 -62.3849 176.1063 -65.6873 58.3191 -63.4151 54.7912 178.7976 52.8711 171.0774 -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 0 172.96260319999993 AuxInfo=1/0/N:6,7,8,4,5,1,2,3/rA:19BrFNCCCCCHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.764038 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-0.01722 -0.02094 0.02183 -0.01327 -0.04123 -0.01993 -0.06963 -0.01510 -0.02492 0.01873 -0.03408 -0.04900 0.00681 0.03304 -0.02530 0.04816 -0.02395 0.05157 0.12225 0.08333 -0.00412 -0.00401 0.00144 0.00233 0.03906 -0.01530 -0.09117 0.03971 0.05573 -0.06081 -0.00520 -0.00941 0.04918 -0.04157 -0.09012 -0.01634 -0.03758 -0.12702 0.16443 0.19211 0.18271 -0.00749 -0.00712 0.10905 0.54729 0.29861 0.20721 -0.47788 0.21530 0.57693 -0.24871 0.21511 0.33662 -0.93966 -0.19161 0.05761 -0.23347 -0.22541 0.00509 0.02000 -0.00933 -0.00101 -0.00263 0.00200 -0.00326 0.01062 -0.00057 0.00008 0.00354 -0.00020 0.00046 -0.00039 0.00083 -0.00662 -0.00052 -0.00470 0.01026 0.00388 0.02064 -0.02254 0.01115 0.04871 0.00856 -0.02280 0.04393 -0.04756 -0.00326 0.00063 -0.01207 -0.02422 0.01456 -0.03585 -0.03948 0.01585 0.26607 -0.01319 -0.02771 -0.01692 0.02418 0.01523 0.06825 0.12456 -0.33391 -0.62344 -0.44458 -0.19693 -0.13422 -0.75261 -0.03469 -0.43466 -0.05030 -0.26450 0.07259 -0.47512 -0.52933 -0.06154 0.76150 -0.62537 0.78203 -0.71417 0.20177 1.31583 0.82686 -0.41558 0.00746 -0.57282 -0.39479 0.23632 -0.17097 -1.05087 0.49945 0.42173 -0.87931 -0.10726 -0.07892 0.61354 -0.19475 0.26084 0.07482 0.25443 -0.51375 -0.96714 -0.25452 -1.47787 0.10315 -0.91309 -0.55436 -0.46442 -0.19806 -0.31617 1.47453 -0.62860 -0.87122 1.26166 -0.43823 -0.06678 1.76929 0.98216 0.20154 0.41184 -0.46434 0.22736 -0.11413 0.08344 0.01166 0.09780 -0.01607 0.00188 0.05554 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21177 0.77012 0.97193 1.36405 1.33322 0.18800 0.55983 0.52269 0.02839 0.02580 0.02491 1.13090 0.86144 1.01717 0.91569 1.34167 1.22571 1.38425 0.45816 0.38992 0.47614 1.15937 0.83090 0.83373 0.73285 0.90141 0.90070 1.22500 0.05347 0.02959 0.39042 1.17431 0.81415 0.73749 0.59421 0.81399 0.90101 0.93828 0.05418 0.08961 0.17681 1.17425 0.81418 0.73610 0.60681 0.86833 0.87750 0.92848 0.05027 0.12672 0.19773 1.17423 0.81431 0.73440 0.68903 0.93932 0.83724 0.92959 0.21893 0.11850 0.20588 1.17436 0.81410 0.72715 0.82150 0.73675 0.93551 0.95954 0.11814 0.17360 0.28992 1.17436 0.81411 0.76262 0.56967 0.86825 0.77332 0.95318 0.08386 0.08341 0.16166 0.51653 0.23131 0.51734 0.27114 0.52130 0.24076 0.51758 0.27980 0.51566 0.25138 0.51838 0.24303 0.51678 0.27844 0.51114 0.18757 0.51716 0.18408 0.52004 0.27319 0.52595 0.27140 -1.0144 1.9988 0.0646 2.2424 -72.4510 -58.4188 -59.3736 -3.2077 -0.7557 -1.9082 -9.0365 4.9957 4.0408 -3.2077 -0.7557 -1.9082 -125.9550 22.1144 6.9690 -32.6576 30.7625 8.5854 -38.7800 2.1573 3.8203 1.6942 -2253.3449 -457.5466 -116.1452 76.5670 -8.8417 103.9685 5.0870 23.2539 -2.8677 -461.5080 -370.8066 -100.2689 -1.5435 6.2958 36.2829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.96260319999993 AuxInfo=1/0/N:6,7,8,4,5,1,2,3/rA:19BrFNCCCCCHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.922571 0.000000 4.283302 3.746707 0.000000 2.950754 4.834933 1.476737 0.000000 5.025614 2.439910 1.478384 2.504618 0.000000 5.353896 4.489923 1.474923 2.501146 2.485873 0.000000 2.040321 5.109619 2.445759 1.537129 3.226885 3.667663 0.000000 5.891931 1.467682 2.472363 3.666900 1.535249 3.268675 3.940984 0.000000 3.115918 5.777961 2.116724 1.104284 3.400844 2.525531 2.166192 4.536279 0.000000 3.054110 4.976093 2.167650 1.112530 2.675547 3.147131 2.183745 4.061309 1.781713 0.000000 4.544214 2.702735 2.124592 2.526335 1.105246 3.378140 2.997730 2.162169 3.576856 2.365345 0.000000 5.848006 2.623884 2.156771 3.170203 1.112958 2.612695 4.177169 2.170847 3.908377 3.115935 1.781830 0.000000 5.242225 5.423998 2.123449 2.721563 3.421566 1.103942 3.716434 4.092563 2.348232 3.553482 4.220933 3.691482 0.000000 6.254737 4.123919 2.124168 3.435540 2.681805 1.104704 4.415709 2.982315 3.582284 4.084124 3.744271 2.696979 1.779429 0.000000 5.768140 4.938929 2.172343 2.893224 2.889017 1.116382 4.305591 3.933429 2.801394 3.197070 3.674624 2.620180 1.799855 1.793758 0.000000 2.567805 5.460570 2.754062 2.198329 3.736902 3.739427 1.099490 4.154251 2.497293 3.108524 3.752987 4.728016 3.544310 4.371187 4.563388 0.000000 2.554432 4.488438 2.747263 2.210000 3.013652 4.161138 1.100877 3.512450 3.104831 2.574832 2.544358 4.042370 4.427328 4.745925 4.812700 1.810362 0.000000 5.476270 2.083967 2.795872 3.729242 2.195507 3.815037 3.555455 1.104189 4.632407 4.238260 2.487706 3.099238 4.436766 3.644018 4.633067 3.640992 2.979221 0.000000 6.560870 2.076972 2.745623 4.141204 2.202570 3.049395 4.539665 1.105068 4.820740 4.685655 3.099644 2.568077 3.806015 2.417982 3.781614 4.550910 4.302812 1.811447 0.000000 2.4618601 0.4118402 0.3655264 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= 103 103 103 103 103 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2415 NPrTT= 11662 LenC2= 2366 LenP2D= 8544. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 5.57D-03 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 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= 103 103 103 103 103 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -364.497984714538 -364.532382940311 -0.034398225773 -364.619479351460 -0.087096411149 -364.621449616793 -0.001970265332 -364.623604714943 -0.002155098150 -364.623628659717 -0.000023944775 -364.623634093075 -0.000005433358 -364.623634229174 -0.000000136098 -364.623634241463 -0.000000012289 -364.623634241855 -0.000000000392 -364.623634241996 -0.000000000141 -364.623634242002 -0.000000000006 -364.623634242 12 3.546655790073e+02 -1.601750783694e+03 5.055782726149e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15340644. IVT= 51651 IEndB= 51651 NGot= 939524096 MDV= 925126400 LenX= 925126400 LenY= 925115350 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.99083196e-01 7.86383568e-01 2.54210239e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 9 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.028169972 -0.000663652 -0.005771865 -0.036190088 -0.061828870 -0.024668213 -0.001396436 -0.001253204 0.006943895 0.003513607 -0.000465526 0.006972308 -0.010060947 -0.002090665 0.011220471 0.001647564 0.013508906 0.010006786 -0.004134924 -0.005260309 0.002913705 0.016052858 0.042600722 0.015473765 0.001907709 0.003655458 0.002764909 0.003303022 -0.000954169 -0.013584714 0.005632096 -0.003361628 0.003092569 -0.000965488 0.000101082 -0.014769082 0.005808215 0.002113000 0.000867000 -0.005807987 -0.000897878 0.001324886 -0.003215869 0.000738938 -0.013601041 -0.002707199 0.001372523 0.004167910 -0.005362821 -0.001647353 -0.000682620 0.004465813 0.003786358 0.008873704 -0.000659098 0.010546266 -0.001544373 0.061828870 0.013645055 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -364.642402290347 -364.642428562350 -0.000026272003 -364.642428544758 0.000000017592 -364.642428694604 -0.000000149846 -364.642428706478 -0.000000011874 -364.642428707825 -0.000000001346 -364.642428707868 -0.000000000043 -364.642428707874 -0.000000000006 -364.642428707875 -0.000000000001 -364.642428708 9 3.539944839531e+02 -1.579883702654e+03 4.951602603432e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15339039. IVT= 51651 IEndB= 51651 NGot= 939524096 MDV= 925126400 LenX= 925126400 LenY= 925115350 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.05299 -0.02074 0.00781 -0.01742 -0.00779 -0.11804 0.24029 -0.00074 0.00639 0.04436 -0.04277 0.14487 -0.13251 -0.07494 -0.16322 -0.65997 -0.02525 -0.46766 -0.37548 0.08850 0.19076 -0.25991 0.81692 0.13959 0.93849 0.25694 0.36395 0.21511 0.12918 0.71616 -0.98585 -0.60824 0.71876 -0.99098 0.24664 0.61123 0.50117 0.07110 0.40881 -0.57449 0.35328 -0.66903 -0.47986 -0.33831 0.33394 0.13241 0.23424 0.36013 -0.40747 -0.05155 0.02281 -0.43032 0.44515 -1.39460 0.15640 0.42832 -0.00223 0.07293 -0.88765 0.50869 0.45665 -1.04130 0.88642 0.88694 1.11626 0.69815 -1.21732 -0.81103 -1.23941 -0.38570 0.01706 0.32141 -0.18338 -0.11663 -0.12826 0.09193 0.06984 0.03581 -0.05361 0.01270 0.02425 -0.00013 -0.00002 -0.00047 -0.00003 0.00000 -0.00030 0.00005 0.01364 0.01031 -0.01036 0.06720 -0.02189 0.08458 -0.08646 0.06289 0.09007 -0.05555 -0.04959 0.13265 0.07050 -0.07005 0.05625 -0.01090 0.00425 -0.06744 0.00097 0.00918 -0.05428 -0.16860 0.00490 -0.00017 0.00465 0.00109 0.02575 -0.00256 0.00681 0.00717 -0.02582 -0.00189 -0.04158 0.00613 0.04991 -0.01735 0.03821 0.00003 -0.00287 -0.03039 -0.03027 -0.02192 -0.00644 0.00001 0.11810 0.01101 0.10578 -0.05662 -0.06094 -0.04150 -0.03781 -0.04404 -0.01085 -0.02022 0.00949 0.04465 -0.04356 -0.02836 0.04515 0.02734 0.03392 0.02009 0.02659 0.00253 -0.15114 0.17114 -0.07948 -0.19302 0.36630 0.29624 -0.10448 -0.02595 0.04005 0.22921 -0.26494 0.38883 0.13044 0.32714 0.06667 0.58622 -0.29930 -0.37320 0.55869 -0.73659 0.10463 0.25342 -0.02597 -0.25364 0.01490 0.02344 -0.01315 -0.00822 0.00224 -0.00137 0.00143 0.01216 -0.00039 0.00024 0.00376 0.00028 -0.00023 0.00028 0.00046 -0.00738 0.00004 -0.00593 0.00872 0.00788 0.02532 -0.02270 0.02208 0.04304 -0.03743 -0.00928 0.05341 0.04388 -0.04272 0.04686 0.01000 -0.02580 -0.04654 -0.00850 -0.00569 -0.05667 -0.26685 0.00398 0.00195 -0.00397 -0.03337 0.13130 -0.07969 -0.04750 -0.18649 -0.70734 -0.44945 -0.56370 -0.17118 0.39904 0.12693 0.29696 0.04903 0.15638 -0.08320 -0.05691 -0.93059 0.06631 0.01536 1.12071 0.42792 1.34776 -0.53468 -0.22370 -0.43495 -0.91779 -0.05398 0.27355 -0.44230 0.39123 0.41004 -0.13232 -0.28186 0.79616 0.02666 0.53747 -0.03569 -0.13251 0.52853 -0.12520 0.31246 -0.36542 0.31312 -1.41425 0.09422 0.45513 0.12970 0.63212 -1.16917 -0.28621 -0.13937 0.10096 -0.98775 -0.45599 -1.02469 -0.02865 1.05011 -0.96564 1.80093 0.58737 -0.31347 -0.03725 -0.29319 -0.08193 -0.12982 0.08296 0.04024 0.07299 -0.02551 -0.00319 0.03581 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21334 0.76734 0.97736 1.33277 1.34340 0.23076 0.54565 0.55776 0.02746 0.02968 0.02741 1.13100 0.86140 1.01994 0.93374 1.25556 1.29873 1.35349 0.44111 0.45660 0.49337 1.15926 0.83116 0.81764 0.70517 0.89686 0.90830 1.23690 0.06193 0.05053 0.44106 1.17436 0.81424 0.73704 0.61672 0.79235 0.92638 0.90820 0.05835 0.14300 0.15551 1.17433 0.81425 0.73725 0.62297 0.86637 0.88502 0.88957 0.09632 0.15338 0.14322 1.17430 0.81438 0.73533 0.69434 0.94095 0.79280 0.94079 0.22447 0.08977 0.22557 1.17456 0.81406 0.73853 0.79024 0.70202 0.92765 0.93218 0.14685 0.21932 0.19883 1.17458 0.81409 0.77017 0.57164 0.78226 0.84752 0.88661 0.08019 0.13727 0.11212 0.51363 0.24777 0.51179 0.25363 0.51451 0.25333 0.51154 0.26311 0.51303 0.25089 0.51407 0.26093 0.50971 0.27963 0.50970 0.20415 0.51196 0.20958 0.51457 0.27874 0.51616 0.28866 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br F N C C C C C H H H H H H H H H H H -0.052922 -0.244937 -0.108803 -0.326158 -0.382687 -0.632705 -0.644231 -0.176456 0.238602 0.234572 0.232157 0.225354 0.236082 0.224993 0.210654 0.286152 0.278467 0.206691 0.195174 0.00000 -3.26364293e-01 1.08930793e+00 4.02787942e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8295 2.7687 0.1024 2.8922 -77.4883 -59.0423 -57.9326 -2.2604 -2.6647 -0.7925 -12.6673 5.7788 6.8885 -2.2604 -2.6647 -0.7925 -114.9183 34.9527 -10.0211 -32.0537 40.2485 -3.4030 -38.5243 7.6622 -2.2639 4.0615 -2315.3789 -527.9287 -169.0107 70.4842 -130.0886 113.2307 41.8501 -82.8241 38.9962 -477.6977 -385.7091 -117.0828 18.1466 -33.1529 42.6606 0 -364.6424287 2.172E-9 2.528E-5 -9.4178069,4.2963617,5.1214452,-1.6805746,-1.9811288,-0.5892249 C01 [X(C5H11Br1F1N1)] -0.3263643 1.0893079 0.0402788 @ 0.000000595 -0.000008113 0.000006476 0.000024217 0.000020068 -0.000006895 -0.000013147 -0.000006943 0.000110744 0.000063595 -0.000027564 -0.000075136 0.000020241 -0.000001108 -0.000035961 -0.000009003 0.000040997 0.000008418 -0.000062995 0.000017469 0.000021004 -0.000019433 -0.000010212 0.000012925 -0.000008583 -0.000006512 0.000023733 0.000005197 0.000019194 0.000007755 0.000011868 0.000013394 -0.000014938 0.000004344 0.000001903 -0.000009098 -0.000005089 -0.000016656 0.000000462 -0.000005366 -0.000007434 -0.000008431 -0.000004218 0.000002164 0.000001060 0.000005636 -0.000003829 -0.000004869 0.000006658 -0.000007043 -0.000004589 -0.000015914 -0.000012006 -0.000017143 0.000001397 -0.000007767 -0.000015518 172.96260319999993 AuxInfo=1/0/N:6,7,8,4,5,1,2,3/rA:19BrFNCCCCCHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000051260 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H11BrFN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.96260319999993 0 1 AuxInfo=1/0/N:6,7,8,4,5,1,2,3/rA:19BrFNCCCCCHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3405.inp" -scrdir="/scratch/" chk=000051260-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 000051260 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 19 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 18.9984033 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 1.0078250 1.0078250 1.0078250 3 1 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000183 0.000047 0.051907 0.018908 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.708344e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 366.0865350057 103 231 103 32 32 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.96260319999993 AuxInfo=1/0/N:6,7,8,4,5,1,2,3/rA:19BrFNCCCCCHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.922571 0.000000 4.283302 3.746707 0.000000 2.950755 4.834933 1.476736 0.000000 5.025615 2.439910 1.478384 2.504618 0.000000 5.353897 4.489923 1.474923 2.501146 2.485874 0.000000 2.040322 5.109618 2.445759 1.537129 3.226885 3.667663 0.000000 5.891931 1.467682 2.472363 3.666900 1.535248 3.268675 3.940984 0.000000 3.115918 5.777961 2.116724 1.104284 3.400845 2.525531 2.166193 4.536279 0.000000 3.054110 4.976093 2.167651 1.112530 2.675548 3.147131 2.183745 4.061309 1.781713 0.000000 4.544214 2.702734 2.124592 2.526336 1.105246 3.378140 2.997730 2.162168 3.576856 2.365346 0.000000 5.848006 2.623884 2.156771 3.170203 1.112958 2.612695 4.177168 2.170846 3.908377 3.115935 1.781829 0.000000 5.242225 5.423998 2.123448 2.721562 3.421567 1.103942 3.716434 4.092564 2.348232 3.553482 4.220934 3.691482 0.000000 6.254737 4.123920 2.124168 3.435541 2.681805 1.104704 4.415708 2.982315 3.582284 4.084125 3.744272 2.696980 1.779429 0.000000 5.768140 4.938928 2.172342 2.893224 2.889017 1.116381 4.305591 3.933429 2.801394 3.197070 3.674624 2.620180 1.799855 1.793757 0.000000 2.567805 5.460570 2.754062 2.198329 3.736902 3.739427 1.099490 4.154251 2.497293 3.108524 3.752987 4.728015 3.544309 4.371187 4.563388 0.000000 2.554432 4.488437 2.747263 2.210000 3.013652 4.161139 1.100877 3.512449 3.104832 2.574832 2.544358 4.042369 4.427328 4.745925 4.812700 1.810362 0.000000 5.476271 2.083966 2.795872 3.729242 2.195506 3.815037 3.555455 1.104189 4.632408 4.238260 2.487705 3.099237 4.436766 3.644017 4.633066 3.640992 2.979221 0.000000 6.560870 2.076972 2.745623 4.141203 2.202569 3.049395 4.539664 1.105068 4.820740 4.685655 3.099643 2.568077 3.806015 2.417982 3.781613 4.550909 4.302811 1.811447 0.000000 C5H11BrFN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.96260319999993 AuxInfo=1/0/N:6,7,8,4,5,1,2,3/rA:19BrFNCCCCCHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 2.4618595 0.4118402 0.3655264 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= 2415 NPrTT= 11662 LenC2= 2366 LenP2D= 8544. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 5.57D-03 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 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= 103 103 103 103 103 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -364.527917691369 -364.570009990354 -0.042092298986 -364.635264691993 -0.065254701639 -364.639481447309 -0.004216755316 -364.642323143136 -0.002841695827 -364.642422733019 -0.000099589883 -364.642428834529 -0.000006101510 -364.642429424082 -0.000000589553 -364.642429463402 -0.000000039320 -364.642429467899 -0.000000004497 -364.642429468202 -0.000000000302 -364.642429468216 -0.000000000015 -364.642429468 12 3.539943176796e+02 -1.579883413886e+03 4.951601317324e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15339211. IVT= 51823 IEndB= 51823 NGot= 939524096 MDV= 925126228 LenX= 925126228 LenY= 925115178 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523799 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15334541. 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 59 vectors produced by pass 0 Test12= 3.79D-15 1.67D-09 XBig12= 1.51D+02 7.04D+00. AX will form 59 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.79D-15 1.67D-09 XBig12= 2.07D+01 1.00D+00. 57 vectors produced by pass 2 Test12= 3.79D-15 1.67D-09 XBig12= 7.84D-02 3.50D-02. 57 vectors produced by pass 3 Test12= 3.79D-15 1.67D-09 XBig12= 1.03D-05 3.60D-04. 27 vectors produced by pass 4 Test12= 3.79D-15 1.67D-09 XBig12= 7.31D-10 3.24D-06. 3 vectors produced by pass 5 Test12= 3.79D-15 1.67D-09 XBig12= 3.63D-14 4.06D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 260 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.910 -7.075 67.253 -4.305 -0.033 57.445 174.702 -10.175 99.664 -10.684 3.568 90.532 (Enter /mnt/data/applications/G09/g09/l716.exe) PT425.700S 2017-05-16T02:12:34.000+02:00 -24.24430 -14.01561 -9.97394 -9.95403 -9.94571 -9.94113 -9.93229 -1.06115 -0.86075 -0.75174 -0.70004 -0.67678 -0.61359 -0.57547 -0.53732 -0.46296 -0.45671 -0.43329 -0.41748 -0.40681 -0.40065 -0.37645 -0.36595 -0.35671 -0.33820 -0.33358 -0.32595 -0.28719 -0.28332 -0.24276 -0.24088 -0.18473 -0.05492 0.02082 0.03574 0.03903 0.04552 0.08032 0.08614 0.09113 0.10499 0.11229 0.12180 0.13536 0.14435 0.15482 0.15968 0.16174 0.17730 0.19022 0.20732 0.20825 0.21878 0.23032 0.25955 0.26688 0.29304 0.29742 0.31442 0.33034 0.34791 0.35668 0.37428 0.39540 0.40093 0.42125 0.42538 0.44714 0.46286 0.47272 0.50577 0.62730 0.71009 0.76058 0.80696 0.83891 0.86531 0.89756 0.91077 0.92475 0.95288 0.96975 1.00582 1.04084 1.05007 1.06778 1.08354 1.10096 1.12108 1.13171 1.17877 1.26361 1.32757 1.43012 1.85067 6.24880 22.43752 22.48034 22.53635 22.59075 22.60886 31.49148 52.94438 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br F N C C C C C H H H H H H H H H H H -0.052899 -0.244921 -0.108825 -0.326119 -0.382659 -0.632873 -0.644388 -0.176434 0.238617 0.234569 0.232162 0.225363 0.236144 0.225021 0.210683 0.286195 0.278499 0.206685 0.195178 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br F N C C C C C -0.052899 -0.244921 -0.108825 0.147068 0.074866 0.038975 -0.079694 0.225429 0.00000 -4.72018314e-01 1.01075292e+00 2.24184514e-01 1.15910454e+02 -7.07456152e+00 6.72531873e+01 -4.30467592e+00 -3.32456518e-02 5.74451416e+01 -3.6010 -0.7589 -0.0003 0.0004 0.0005 11.1432 33.7636 50.4761 79.4947 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 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|A|A|A 33.7585 50.4316 79.4839 96.6054 142.4162 175.5483 195.1792 227.6516 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