Gaussian 09 GINC-KIMIK2070 CBGUSER 000220258 EM64L-G09RevD.01 6-Dec-2017 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 288.09619999999984 0 1 AuxInfo=1/0/N:16,13,14,15,12,9,10,11,8,6,7,5,1,3,4,2/E:(2,3)(6,7)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:25BrSO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;s2;s1s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7050.inp" -scrdir="/scratch/" chk=000220258.chk nprocshared=4 mem=3GB #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 000220258 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 79 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 2 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 7 3 4 5 6 7 8 9 10 11 12 17 13 18 14 19 15 20 15 21 16 22 16 23 24 25 1.9238 1.4487 1.4573 1.7632 1.7333 1.3914 1.4044 1.3979 1.3979 1.4009 1.3958 1.1016 1.3977 1.0938 1.3988 1.0975 1.3973 1.0917 1.3988 1.0896 1.4 1.0885 1.3985 1.0887 1.0912 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 3 4 4 5 2 2 7 2 2 9 1 1 5 5 5 12 6 6 13 6 6 14 7 7 15 8 8 15 9 9 16 10 10 16 11 11 12 13 13 14 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 6 5 6 6 7 8 8 9 10 10 5 11 11 12 17 17 13 18 18 14 19 19 15 20 20 15 21 21 16 22 22 16 23 23 12 24 24 14 25 25 119.2803 108.8942 109.0546 105.8525 108.6707 104.0056 126.4878 115.1897 118.3004 120.2102 119.6169 120.1626 123.2926 115.2647 121.4422 121.1204 119.5159 119.363 119.9874 120.3429 119.666 119.9582 120.0743 119.9645 119.4691 120.824 119.7061 119.68 120.08 120.2391 119.8241 120.0717 120.1033 119.8371 119.9842 120.1782 119.9864 119.8139 120.1994 120.2155 119.8585 119.9253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3 3 4 4 6 6 3 3 4 4 5 5 2 2 8 8 2 2 7 7 2 2 10 10 2 2 9 9 1 1 5 5 5 5 17 17 6 6 18 18 6 6 19 19 7 7 20 20 8 8 21 21 9 9 22 22 10 10 23 23 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 7 8 7 8 7 8 9 10 9 10 9 10 1 11 1 11 12 17 12 17 13 18 13 18 14 19 14 19 15 20 15 20 15 21 15 21 16 22 16 22 16 23 16 23 12 24 12 24 11 24 11 24 14 25 14 25 13 25 13 25 -51.5593 126.6899 179.0532 -2.6977 64.6088 -117.142 -169.1463 9.6914 -37.6257 141.2121 74.7982 -106.3641 -1.6791 178.5934 -179.8797 0.3928 -178.8586 0.8426 -0.4573 179.2439 -179.8349 0.8617 1.3337 -177.9697 179.7789 -0.8505 -1.3828 177.9877 -179.9355 0.3848 -0.1874 -179.8671 0.3156 179.957 -179.386 0.2553 -0.441 179.9024 178.8671 -0.7895 0.5392 -179.719 -178.832 0.9097 0.035 -179.8143 179.7183 -0.131 -0.0993 179.7494 -179.7401 0.1087 -0.4005 179.9036 179.256 -0.4399 0.3512 -179.9531 -179.3901 0.3057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 150 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 25 25 25 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= 6903 NPrTT= 34538 LenC2= 6406 LenP2D= 21319. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 7.47D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00677 0.01014 0.01658 0.01816 0.02081 0.02095 0.02101 0.02102 0.02103 0.02105 0.02107 0.02110 0.02113 0.02116 0.02117 0.02119 0.02131 0.02147 0.02280 0.02973 0.10009 0.10856 0.13692 0.14242 0.15356 0.15973 0.15998 0.15999 0.16000 0.16000 0.16007 0.16014 0.16380 0.16906 0.19915 0.21890 0.21995 0.22006 0.22117 0.22698 0.24226 0.24900 0.25317 0.25746 0.30586 0.33457 0.33932 0.34377 0.34633 0.34664 0.34760 0.34853 0.34966 0.34988 0.35805 0.41176 0.41646 0.41882 0.42892 0.44178 0.45634 0.45806 0.45856 0.45937 0.46175 0.47256 0.48887 0.51194 0.94771 RFO step: Lambda=-4.72393582D-07. 1 2 3 0.00246720 0.00000254 0.00000000 0.00000160 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.69251 3.08110 3.09839 3.65926 3.58658 2.65612 2.65830 2.65289 2.65006 2.67302 2.66768 2.07250 2.67304 2.06871 2.67316 2.06868 2.67010 2.06746 2.67096 2.06809 2.67517 2.06917 2.67389 2.06905 2.06935 2.07011 2.11078 1.92853 1.88157 1.80653 1.86161 1.85989 2.18226 1.97478 2.12490 2.06121 2.05062 2.16859 2.15304 2.05396 2.07615 2.08054 2.06382 2.13876 2.04929 2.11077 2.12279 2.04968 2.09715 2.13618 2.09170 2.08769 2.10379 2.08899 2.09135 2.10284 2.09643 2.08850 2.09820 2.09688 2.08813 2.09817 2.10403 2.07994 2.09921 2.10515 2.08855 2.08943 -0.83819 2.25039 -3.12220 -0.03362 1.20137 -1.99324 -2.87709 0.18813 -0.58576 2.47945 1.33553 -1.88243 -0.05309 3.09695 -3.13736 0.01269 -3.10084 0.02822 -0.01029 3.11877 3.08956 -0.02476 0.02995 -3.08438 -3.08273 0.03921 -0.02265 3.09929 -3.14155 0.00265 -0.00793 3.13627 0.00310 3.13941 -3.12539 0.01092 -0.01542 3.13855 3.09870 -0.03051 0.00083 3.13875 -3.12064 0.01728 0.00107 -3.13703 3.14003 0.00194 0.00138 3.13943 -3.13490 0.00316 -0.00464 -3.13490 3.12451 -0.00575 0.01219 -3.14074 -3.12571 0.00455 0.00005 -0.00019 -0.00007 0.00004 0.00010 0.00000 0.00003 0.00004 -0.00001 -0.00008 -0.00008 0.00005 -0.00010 0.00000 -0.00005 0.00001 0.00000 -0.00001 -0.00005 -0.00001 -0.00001 0.00000 -0.00005 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00005 -0.00007 0.00000 -0.00001 0.00017 -0.00004 -0.00013 -0.00007 0.00012 -0.00006 0.00001 -0.00011 0.00011 0.00006 -0.00007 0.00001 0.00002 -0.00005 0.00003 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 0.00005 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00004 0.00004 0.00002 0.00001 0.00007 0.00006 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 -0.00018 -0.00014 -0.00039 -0.00039 0.00029 0.00008 0.00024 0.00017 -0.00016 -0.00011 0.00007 -0.00013 0.00003 -0.00007 0.00002 -0.00001 0.00004 0.00010 0.00001 0.00010 0.00003 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00036 -0.00016 -0.00033 0.00011 0.00034 0.00013 -0.00046 -0.00005 0.00042 -0.00040 0.00018 -0.00048 0.00029 0.00026 -0.00044 0.00018 0.00021 -0.00032 0.00011 0.00020 -0.00022 0.00002 -0.00001 -0.00023 0.00025 0.00002 -0.00014 0.00012 0.00006 -0.00013 0.00007 0.00007 -0.00012 0.00004 -0.00009 -0.00010 0.00019 -0.00015 0.00010 0.00004 -0.00016 -0.00013 -0.00006 -0.00003 0.00033 0.00037 0.00118 0.00083 0.00120 0.00085 0.00093 0.00058 -0.00052 -0.00040 -0.00058 -0.00045 -0.00005 -0.00012 0.00000 -0.00006 -0.00006 -0.00023 0.00028 0.00011 -0.00002 0.00040 -0.00038 0.00004 0.00057 0.00005 0.00045 -0.00007 0.00044 -0.00024 0.00051 -0.00017 -0.00015 -0.00020 0.00002 -0.00003 0.00033 0.00020 -0.00010 -0.00023 -0.00002 -0.00026 0.00051 0.00026 -0.00043 -0.00019 0.00025 0.00050 0.00011 0.00003 0.00016 0.00008 -0.00021 -0.00013 -0.00008 0.00001 0.00012 -0.00012 0.00004 -0.00007 0.00006 -0.00022 0.00008 0.00000 -0.00008 -0.00004 -0.00011 0.00010 -0.00016 -0.00001 -0.00007 0.00001 0.00005 -0.00007 -0.00017 -0.00002 -0.00006 -0.00003 -0.00010 -0.00003 -0.00002 -0.00006 0.00015 -0.00001 0.00025 -0.00034 -0.00005 -0.00004 0.00029 0.00004 -0.00034 -0.00030 0.00037 -0.00006 -0.00023 -0.00010 0.00032 0.00015 -0.00015 0.00000 0.00002 -0.00022 0.00020 0.00003 0.00010 -0.00014 -0.00014 0.00001 0.00012 0.00005 -0.00005 0.00000 0.00004 -0.00004 -0.00001 0.00002 -0.00007 0.00005 -0.00006 0.00007 -0.00001 -0.00004 0.00000 0.00004 0.00092 0.00058 0.00097 0.00064 0.00118 0.00085 0.00202 0.00216 0.00235 0.00249 0.00193 0.00207 -0.00058 0.00041 -0.00023 0.00076 0.00030 0.00027 0.00000 -0.00003 -0.00004 0.00020 -0.00021 0.00003 0.00023 -0.00026 0.00038 -0.00012 0.00008 0.00078 -0.00085 -0.00015 -0.00066 0.00041 -0.00063 0.00044 0.00007 0.00018 -0.00018 -0.00007 -0.00040 -0.00037 0.00011 0.00014 0.00020 0.00050 -0.00051 -0.00021 0.00056 0.00026 -0.00052 -0.00081 -0.00011 0.00017 -0.00022 0.00006 0.00028 0.00000 0.00025 -0.00003 0.00057 -0.00030 -0.00010 -0.00046 -0.00033 0.00007 0.00016 0.00024 0.00010 -0.00019 -0.00022 0.00016 -0.00029 0.00002 -0.00014 0.00003 0.00003 -0.00003 -0.00007 -0.00001 0.00004 0.00001 -0.00009 0.00001 -0.00003 -0.00005 0.00016 -0.00001 0.00061 -0.00049 -0.00038 0.00007 0.00063 0.00017 -0.00081 -0.00034 0.00079 -0.00046 -0.00005 -0.00057 0.00062 0.00041 -0.00060 0.00018 0.00022 -0.00054 0.00031 0.00023 -0.00012 -0.00011 -0.00015 -0.00022 0.00037 0.00007 -0.00018 0.00012 0.00010 -0.00016 0.00006 0.00009 -0.00018 0.00009 -0.00015 -0.00003 0.00018 -0.00019 0.00010 0.00008 0.00076 0.00045 0.00092 0.00061 0.00152 0.00121 0.00321 0.00299 0.00355 0.00334 0.00286 0.00265 -0.00110 0.00001 -0.00080 0.00031 0.00025 0.00016 0.00000 -0.00009 -0.00010 -0.00003 0.00007 0.00014 0.00021 0.00014 0.00000 -0.00008 0.00065 0.00083 -0.00040 -0.00022 -0.00022 0.00017 -0.00011 0.00028 -0.00007 -0.00002 -0.00016 -0.00010 -0.00007 -0.00017 0.00001 -0.00009 0.00018 0.00023 0.00000 0.00005 0.00013 0.00008 -0.00027 -0.00032 0.00000 0.00020 -0.00006 0.00014 0.00007 -0.00013 0.00018 -0.00002 3.69308 3.08080 3.09829 3.65880 3.58625 2.65619 2.65846 2.65312 2.65016 2.67283 2.66746 2.07266 2.67276 2.06873 2.67301 2.06871 2.67014 2.06743 2.67089 2.06807 2.67521 2.06918 2.67380 2.06906 2.06932 2.07006 2.11093 1.92853 1.88218 1.80604 1.86123 1.85996 2.18289 1.97494 2.12410 2.06087 2.05141 2.16813 2.15299 2.05339 2.07677 2.08095 2.06322 2.13894 2.04951 2.11024 2.12310 2.04991 2.09703 2.13607 2.09155 2.08747 2.10416 2.08906 2.09117 2.10295 2.09653 2.08833 2.09826 2.09697 2.08795 2.09826 2.10388 2.07991 2.09939 2.10496 2.08865 2.08951 -0.83743 2.25085 -3.12128 -0.03301 1.20289 -1.99202 -2.87388 0.19112 -0.58221 2.48279 1.33840 -1.87978 -0.05419 3.09696 -3.13816 0.01299 -3.10059 0.02838 -0.01029 3.11868 3.08946 -0.02479 0.03002 -3.08424 -3.08251 0.03935 -0.02266 3.09921 -3.14090 0.00347 -0.00833 3.13605 0.00289 3.13958 -3.12551 0.01119 -0.01550 3.13853 3.09854 -0.03061 0.00076 3.13858 -3.12063 0.01719 0.00125 -3.13679 3.14004 0.00199 0.00150 3.13951 -3.13516 0.00284 -0.00464 -3.13470 3.12445 -0.00562 0.01227 -3.14086 -3.12553 0.00453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000042 0.008717 0.002467 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.770512e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 2 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 7 3 4 5 6 7 8 9 10 11 12 17 13 18 14 19 15 20 15 21 16 22 16 23 24 25 1.954 1.6304 1.6396 1.9364 1.8979 1.4056 1.4067 1.4038 1.4024 1.4145 1.4117 1.0967 1.4145 1.0947 1.4146 1.0947 1.413 1.0941 1.4134 1.0944 1.4156 1.095 1.415 1.0949 1.0951 1.0955 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 3 4 4 5 2 2 7 2 2 9 1 1 5 5 5 12 6 6 13 6 6 14 7 7 15 8 8 15 9 9 16 10 10 16 11 11 12 13 13 14 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 6 5 6 6 7 8 8 9 10 10 5 11 11 12 17 17 13 18 18 14 19 19 15 20 20 15 21 21 16 22 22 16 23 23 12 24 24 14 25 25 120.9385 110.4968 107.806 103.5066 106.6626 106.5636 125.0344 113.1463 121.748 118.0988 117.4918 124.2511 123.3603 117.6833 118.9547 119.2061 118.248 122.5418 117.4158 120.9384 121.6267 117.4381 120.1578 122.394 119.8458 119.6156 120.5385 119.6901 119.8255 120.4836 120.1163 119.662 120.2178 120.1423 119.6413 120.216 120.5519 119.1719 120.2758 120.616 119.6651 119.7157 -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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3 3 4 4 6 6 3 3 4 4 5 5 2 2 8 8 2 2 7 7 2 2 10 10 2 2 9 9 1 1 5 5 5 5 17 17 6 6 18 18 6 6 19 19 7 7 20 20 8 8 21 21 9 9 22 22 10 10 23 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 7 8 7 8 7 8 9 10 9 10 9 10 1 11 1 11 12 17 12 17 13 18 13 18 14 19 14 19 15 20 15 20 15 21 15 21 16 22 16 22 16 23 16 23 12 24 12 24 11 24 11 24 14 25 14 25 13 25 13 -48.0245 128.9381 -178.8888 -1.9262 68.8333 -114.204 -164.8451 10.779 -33.5618 142.0623 76.5204 -107.8555 -3.0419 177.4423 -179.7573 0.7269 -177.6649 1.6169 -0.5895 178.6924 177.0188 -1.4188 1.7157 -176.7218 -176.6272 2.2467 -1.298 177.576 -179.9975 0.1516 -0.4542 179.695 0.1777 179.875 -179.0718 0.6255 -0.8835 179.8256 177.5426 -1.7483 0.0476 179.8371 -178.7993 0.9902 0.0613 -179.7383 179.9107 0.1111 0.0788 179.8762 -179.6164 0.1809 -0.2657 -179.6165 179.0212 -0.3296 0.6986 -179.9509 -179.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.09619999999984 AuxInfo=1/0/N:16,13,14,15,12,9,10,11,8,6,7,5,1,3,4,2/E:(2,3)(6,7)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:25BrSO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;s2;s1s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.501311 0.000000 3.359150 1.448670 0.000000 4.910198 1.457318 2.507488 0.000000 2.928406 1.763173 2.619479 2.576108 0.000000 3.538342 1.733292 2.596624 2.597179 2.755420 0.000000 1.923829 2.821742 3.253457 3.909534 1.391351 3.395080 0.000000 4.217046 2.681187 3.685624 2.762801 1.404357 3.758159 2.400165 0.000000 4.530623 2.719665 3.879316 3.025233 3.391324 1.397856 4.103203 4.013999 0.000000 3.340338 2.711690 2.909343 3.788734 3.701671 1.397895 3.942427 4.914179 2.423174 0.000000 2.822104 4.108322 4.577848 4.996789 2.435563 4.677577 1.400922 2.788241 5.166953 5.254743 0.000000 4.706076 4.007247 4.892799 4.148064 2.438564 4.944724 2.785560 1.395777 5.090781 6.019846 2.421267 0.000000 5.198605 4.018548 5.011042 4.384759 4.630277 2.420909 5.100725 5.295247 1.397746 2.798988 6.085509 6.246195 0.000000 4.200489 4.013948 4.304130 4.944106 4.862852 2.421502 4.972235 6.007631 2.798928 1.398804 6.160241 7.025208 2.426155 0.000000 4.147804 4.571905 5.255206 5.087966 2.814248 5.322197 2.416791 2.416236 5.587006 6.160976 1.397261 1.398768 6.596675 7.089979 0.000000 5.053254 4.525963 5.179134 5.182577 5.241822 2.792686 5.469357 6.163911 2.420741 2.420530 6.526978 7.119528 1.399967 1.398482 7.279125 0.000000 5.097750 2.771736 3.870922 2.258377 2.170277 3.926956 3.400473 1.101604 4.038226 5.211402 3.889800 2.160929 5.375439 6.306161 3.411923 6.371703 0.000000 5.105079 2.876456 4.239377 2.724142 3.333470 2.166836 4.261891 3.559212 1.093795 3.416068 5.173701 4.601843 2.159506 3.892556 5.314186 3.410549 3.385595 0.000000 3.055635 2.859310 2.489743 4.083498 3.874497 2.167061 3.978933 5.193163 3.417691 1.097472 5.326282 6.288815 3.896297 2.166702 6.342746 3.415555 5.548094 4.322704 0.000000 2.894813 4.993040 5.300680 6.000787 3.424705 5.403544 2.172926 3.879895 5.927261 5.767181 1.091670 3.408809 6.698079 6.556422 2.157745 6.980343 4.981432 6.047328 5.762199 0.000000 5.795442 4.837534 5.773142 4.703240 3.423208 5.804702 3.875154 2.158707 5.802124 6.965938 3.410259 1.089622 6.950238 7.949098 2.163090 7.938637 2.482130 5.152763 7.280799 4.309907 0.000000 6.122235 4.879019 5.984536 5.034066 5.358696 3.407854 5.863348 5.815836 2.159455 3.887453 6.708914 6.662593 1.088494 3.412322 7.070630 2.161791 5.816005 2.484586 4.984704 7.328393 7.247007 0.000000 4.559405 4.871301 4.909222 5.882937 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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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.31849 -18.74400 -18.74270 -9.98824 -9.95323 -9.94361 -9.93873 -9.93765 -9.93712 -9.93544 -9.93235 -9.93193 -9.92930 -9.92788 -9.92634 -7.92187 -5.94169 -5.93858 -5.93699 -1.08353 -0.96016 -0.83646 -0.81670 -0.77360 -0.75346 -0.72437 -0.70523 -0.69425 -0.64942 -0.59861 -0.58036 -0.57548 -0.54239 -0.52226 -0.48151 -0.46458 -0.45099 -0.44067 -0.43520 -0.42070 -0.41713 -0.40178 -0.39933 -0.39000 -0.37721 -0.36027 -0.35201 -0.34480 -0.33615 -0.32666 -0.29939 -0.28146 -0.27504 -0.27197 -0.26157 -0.25460 -0.25148 -0.24733 -0.24227 -0.23734 -0.08608 -0.07211 -0.06611 -0.05767 -0.05281 0.02501 0.03675 0.04097 0.04893 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0.15761 0.07338 1.17438 0.81413 0.75723 0.51243 0.85957 0.94203 0.82062 0.06971 0.10022 0.15818 1.17438 0.81413 0.75701 0.51459 0.86400 0.94032 0.81908 0.10323 0.07911 0.13774 1.17442 0.81410 0.76115 0.52158 0.88098 0.87384 0.85673 0.17776 0.02878 0.13208 1.17442 0.81412 0.76038 0.52652 0.87218 0.91874 0.81899 0.17735 -0.03688 0.19722 0.50215 0.19315 0.51175 0.22110 0.50738 0.18378 0.51225 0.22672 0.51616 0.23556 0.51722 0.23989 0.51721 0.23855 0.51583 0.23791 0.51722 0.24181 -0.1479 1.9506 -5.7299 6.0546 -87.8280 -104.7374 -120.2931 -7.1402 -1.5359 1.5782 16.4582 -0.4512 -16.0070 -7.1402 -1.5359 1.5782 1.6833 58.1706 -20.8123 10.4285 31.2876 -42.5638 -3.7518 14.9800 -10.8362 -6.9685 -2829.8984 -1100.0298 -1115.3782 -5.2448 -38.6275 41.2844 -87.3492 -6.5674 -112.9868 -623.3511 -612.2333 -394.0056 -41.1254 -30.2561 32.6139 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.09619999999984 AuxInfo=1/0/N:16,13,14,15,12,9,10,11,8,6,7,5,1,3,4,2/E:(2,3)(6,7)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:25BrSO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;s2;s1s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.593001 0.000000 3.466695 1.630446 0.000000 5.158575 1.639597 2.845240 0.000000 2.968876 1.936397 2.935813 2.814420 0.000000 3.809606 1.897935 2.855358 2.841652 3.073632 0.000000 1.953992 2.974915 3.505670 4.160326 1.405556 3.729462 0.000000 4.285907 2.805339 3.981671 2.888396 1.406710 4.011898 2.456658 0.000000 4.855301 2.843024 4.123605 3.152062 3.685959 1.403848 4.460431 4.249095 0.000000 3.675641 2.833025 3.070570 4.023644 4.000214 1.402353 4.287691 5.157022 2.480609 0.000000 2.896042 4.268407 4.841792 5.222568 2.429282 5.018199 1.414502 2.830874 5.548420 5.620864 0.000000 4.788401 4.151344 5.194881 4.279039 2.430972 5.231310 2.835389 1.411674 5.380825 6.308192 2.454484 0.000000 5.619778 4.156386 5.244488 4.515018 4.958692 2.408383 5.526420 5.566942 1.414514 2.846293 6.559398 6.594409 0.000000 4.653854 4.149390 4.470631 5.154213 5.197437 2.407442 5.393974 6.283869 2.846008 1.414574 6.625828 7.367797 2.458945 0.000000 4.229740 4.727333 5.542126 5.264548 2.798159 5.642599 2.446748 2.442766 5.936973 6.497171 1.412958 1.413409 7.030258 7.510235 0.000000 5.529660 4.667725 5.380692 5.350957 5.587860 2.771366 5.921643 6.450453 2.452420 2.452205 7.034941 7.485641 1.415639 1.414961 7.738741 0.000000 5.122732 2.807893 4.098389 2.258268 2.154523 4.069063 3.431465 1.096719 4.146755 5.340011 3.926660 2.204819 5.510424 6.449768 3.454214 6.516668 0.000000 5.354936 2.953723 4.462733 2.762468 3.565164 2.179309 4.552577 3.755716 1.094714 3.463189 5.495327 4.857331 2.196189 3.939895 5.619252 3.454421 3.469338 0.000000 3.301156 2.923323 2.562570 4.303657 4.098365 2.169660 4.231497 5.376013 3.458037 1.094697 5.603063 6.509244 3.940223 2.204222 6.598248 3.459176 5.632581 4.344727 0.000000 2.967095 5.147224 5.535524 6.234678 3.420986 5.741563 2.174233 3.924922 6.323101 6.147298 1.094052 3.447473 7.207680 7.061721 2.182738 7.536720 5.020592 6.379747 6.051180 0.000000 5.882676 4.975397 6.076833 4.793457 3.423864 6.071840 3.929757 2.174227 6.063805 7.236213 3.447337 1.094385 7.267614 8.266097 2.182837 8.274323 2.546062 5.387005 7.490488 4.354191 0.000000 6.551756 5.017917 6.228356 5.131973 5.681849 3.406487 6.295067 6.089943 2.175491 3.941204 7.201846 7.024647 1.094958 3.450194 7.527032 2.182482 5.955330 2.530675 5.035062 7.864871 7.579139 0.000000 5.034649 5.007479 5.047821 6.105725 6.047340 3.405162 6.087567 7.219651 3.940838 2.175269 7.307921 8.273715 3.450235 1.094893 8.306663 2.181798 7.439935 5.034572 2.542743 7.625947 9.213805 4.353541 0.000000 5.063530 5.821784 6.603605 6.305997 3.893170 6.697486 3.433912 3.437795 6.928116 7.529805 2.168861 2.181172 7.962966 8.492566 1.095052 8.680017 4.369842 6.576839 7.629865 2.502667 2.520671 8.394873 9.267636 0.000000 6.415320 5.762998 6.435106 6.402885 6.638062 3.866823 6.903466 7.478268 3.442146 3.442260 7.957692 8.461388 2.176949 2.176886 8.671851 1.095458 7.545997 4.359828 4.367101 8.393342 9.229418 2.508906 2.509003 9.571654 0.000000 0.4932808 0.3087617 0.2471811 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= 185 185 185 185 185 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6903 NPrTT= 34538 LenC2= 6334 LenP2D= 20822. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 8.48D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 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= 183 183 183 183 183 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1022.92553078561 -1022.82471981830 0.100810967308 -1023.28406569962 -0.459345881319 -1023.29618410149 -0.012118401876 -1023.43148990542 -0.135305803928 -1023.43822460963 -0.006734704213 -1023.43904412632 -0.000819516681 -1023.43927087552 -0.000226749207 -1023.43929815120 -0.000027275678 -1023.43929898050 -0.000000829304 -1023.43929909455 -0.000000114044 -1023.43929911134 -0.000000016790 -1023.43929911263 -0.000000001294 -1023.43929911290 -0.000000000267 -1023.43929911291 -0.000000000013 -1023.43929911291 0.000000000005 -1023.43929911 16 1.012306680506e+03 -4.738272963531e+03 1.531984093197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949824. IVT= 125751 IEndB= 125751 NGot= 402653184 MDV= 248025603 LenX= 248025603 LenY= 247990193 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.81955995e-02 7.67440730e-01 -2.25432085e+00 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 35 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.005080112 -0.013034445 -0.003338840 0.001305481 0.015333533 -0.104980475 -0.011871589 -0.172634290 0.076877348 0.006728038 0.143178874 0.106112838 -0.039514613 0.017289526 -0.027030349 0.048860180 0.000200100 -0.037483960 -0.001184943 -0.009498004 -0.006796489 0.002131034 0.012994635 0.011188498 -0.007179943 0.013874482 0.003588423 -0.004024104 -0.016166807 0.007260094 -0.005069600 -0.002237418 -0.005890334 -0.004776452 0.006391340 0.001753110 0.002253117 0.006158909 -0.002348411 0.003787151 -0.005195199 -0.000293873 -0.008428369 0.002856541 -0.005369902 0.008786730 0.000189485 -0.007283643 0.001901393 -0.004577727 -0.002312638 -0.001393531 0.000987315 0.001180796 -0.000768693 0.002614412 0.000343696 0.001419679 -0.001928225 -0.000473299 -0.001265120 0.002721992 0.001010954 0.000927246 0.003947689 -0.001225049 0.001607496 -0.003650469 -0.000478416 -0.002031949 0.000086850 -0.001863779 0.002721248 0.000096904 -0.002146297 0.172634290 0.034078826 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1023.51395623160 -1023.51403308953 -0.000076857926 -1023.51401289083 0.000020198701 -1023.51403465227 -0.000021761449 -1023.51403555425 -0.000000901975 -1023.51403566124 -0.000000106993 -1023.51403568559 -0.000000024350 -1023.51403568633 -0.000000000741 -1023.51403568637 -0.000000000039 -1023.51403568641 -0.000000000036 -1023.51403569 10 1.010489283730e+03 -4.633754860369e+03 1.481220900841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949824. IVT= 125751 IEndB= 125751 NGot= 402653184 MDV= 248025603 LenX= 248025603 LenY= 247990193 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= 17578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.294093 -18.761561 -18.760062 -9.993448 -9.971014 -9.963298 -9.944541 -9.941894 -9.941320 -9.940559 -9.938550 -9.937339 -9.934962 -9.934088 -9.933736 -7.885824 -5.905632 -5.903784 -5.903015 -0.966286 -0.874488 -0.826519 -0.809102 -0.769466 -0.728700 -0.712537 -0.705527 -0.694448 -0.644440 -0.579595 -0.577729 -0.575136 -0.547505 -0.505207 -0.484077 -0.452141 -0.443488 -0.434787 -0.428604 -0.421093 -0.415718 -0.404332 -0.403256 -0.389538 -0.371543 -0.359402 -0.349282 -0.343375 -0.340173 -0.332329 -0.297418 -0.275679 -0.268119 -0.258361 -0.253326 -0.248175 -0.240136 -0.236642 -0.235717 -0.231099 -0.089643 -0.086828 -0.074525 -0.070110 -0.064157 -0.050731 -0.007791 -0.001668 0.007468 0.040261 0.048456 0.052152 0.071052 0.078112 0.101654 0.108048 0.114434 0.114862 0.124878 0.128616 0.132384 0.149022 0.169716 0.178135 0.201041 0.202546 0.212005 0.227731 0.240355 0.248176 0.252807 0.259307 0.261438 0.289926 0.292965 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Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21573 0.78971 1.28604 1.02082 1.35094 0.46195 0.25582 0.51409 0.01708 0.01117 0.02325 0.74102 1.22739 0.97786 1.00498 1.12368 0.65739 1.79776 1.79653 1.79712 0.20965 0.20781 0.20936 0.70446 0.70769 0.69803 0.53968 0.27117 0.48156 1.13287 0.85889 0.98075 1.01755 1.24484 0.85955 1.15344 0.50002 0.30639 0.45625 1.13285 0.85891 0.97818 1.01395 1.24337 0.92232 1.09787 0.50570 0.34782 0.43702 1.17446 0.81386 0.74361 0.57963 0.81271 0.90425 0.83967 0.12502 -0.03847 0.02305 1.17448 0.81389 0.75077 0.56154 0.79630 0.94971 0.81631 0.08184 -0.05454 0.13154 1.17450 0.81394 0.74102 0.73270 0.86581 0.79425 0.87068 0.08826 0.02835 0.11008 1.17440 0.81404 0.75810 0.55594 0.86365 0.88165 0.86401 0.02028 0.10551 0.20373 1.17439 0.81407 0.75667 0.53235 0.87105 0.93508 0.80523 0.09021 0.11891 0.13589 1.17440 0.81405 0.75813 0.54699 0.86280 0.94355 0.80395 0.04898 0.15755 0.15703 1.17441 0.81409 0.75929 0.51383 0.85211 0.90002 0.85598 0.03515 0.08803 0.18376 1.17441 0.81415 0.75670 0.52927 0.86601 0.90432 0.83428 0.09167 0.15577 0.09453 1.17443 0.81415 0.75817 0.52313 0.85931 0.93795 0.80321 0.06082 0.10264 0.17372 1.17442 0.81415 0.75801 0.52520 0.86535 0.93553 0.80047 0.09299 0.08382 0.15994 1.17444 0.81415 0.76062 0.52489 0.88462 0.87165 0.84109 0.17633 0.02759 0.14116 1.17444 0.81416 0.75965 0.52875 0.88324 0.90783 0.80452 0.17220 -0.03315 0.20549 0.50096 0.18621 0.50833 0.21606 0.50559 0.19308 0.51084 0.23047 0.51338 0.23998 0.51396 0.24505 0.51398 0.24364 0.51354 0.24351 0.51445 0.24794 Mulliken charges: 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 Br S O O C C C C C C C C C C C C H H H H H H H H H 0.053407 0.846871 -0.510560 -0.537993 0.022204 -0.021844 -0.219604 -0.241324 -0.233851 -0.267429 -0.176679 -0.221105 -0.207537 -0.209890 -0.216539 -0.217142 0.312832 0.275610 0.301337 0.258688 0.246631 0.240988 0.242381 0.242945 0.237604 0.00000 -4.09351714e-02 7.71892211e-01 -2.32390005e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1040 1.9620 -5.9068 6.2249 -84.8876 -104.8812 -122.1629 -7.0993 -1.4895 1.7064 19.0896 -0.9040 -18.1857 -7.0993 -1.4895 1.7064 14.7993 64.0221 -17.4702 14.5544 35.1611 -47.7955 -1.7286 16.5565 -11.9293 -7.3737 -3179.1110 -1187.5951 -1114.3738 -36.1822 -55.1252 17.8426 -86.5990 -22.2213 -114.1095 -702.5139 -693.6832 -413.0325 -41.6613 -36.5399 29.1076 0 -1023.5140357 9.687E-9 7.582E-5 14.1926659,-0.6720704,-13.5205955,-5.2781403,-1.1074377,1.2686623 C01 [X(C12H9Br1O2S1)] -0.0409352 0.7718922 -2.3239001 @ 0.000008164 -0.000039750 -0.000043010 -0.000011180 -0.000155291 0.000238369 -0.000002006 0.000189471 -0.000052553 -0.000044000 -0.000027914 -0.000084079 0.000181695 -0.000093144 0.000030881 -0.000009149 -0.000070894 -0.000004857 -0.000219597 0.000213665 0.000051754 -0.000179243 0.000020279 -0.000142550 0.000156706 0.000073552 -0.000071874 0.000078338 0.000051066 -0.000084293 0.000039957 -0.000082809 -0.000059349 0.000038070 -0.000066840 0.000016177 -0.000080623 -0.000041255 0.000057282 -0.000026782 0.000053362 0.000002823 0.000016307 0.000065312 0.000044405 0.000017656 -0.000033985 -0.000017271 0.000047600 0.000005653 0.000041756 -0.000027566 -0.000022903 0.000020369 -0.000001305 -0.000007201 0.000000905 0.000023080 -0.000015105 0.000020771 0.000020171 0.000003097 -0.000000558 -0.000010319 0.000001875 0.000001593 -0.000008775 -0.000005356 0.000011354 0.000007021 -0.000014280 0.000007108 -0.000014220 -0.000000605 0.000014848 288.09619999999984 AuxInfo=1/0/N:16,13,14,15,12,9,10,11,8,6,7,5,1,3,4,2/E:(2,3)(6,7)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:25BrSO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;s2;s1s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000220258 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H9BrO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.09619999999984 0 1 AuxInfo=1/0/N:16,13,14,15,12,9,10,11,8,6,7,5,1,3,4,2/E:(2,3)(6,7)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:25BrSO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;s2;s1s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7571.inp" -scrdir="/scratch/" chk=000220258-Freq.chk nprocshared=4 mem=3GB #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 000220258 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 79 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000303 0.000101 0.055367 0.017913 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.822915e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1118.5306530956 187 427 187 60 60 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.09619999999984 AuxInfo=1/0/N:16,13,14,15,12,9,10,11,8,6,7,5,1,3,4,2/E:(2,3)(6,7)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:25BrSO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;s2;s1s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.593002 0.000000 3.466695 1.630446 0.000000 5.158575 1.639596 2.845240 0.000000 2.968877 1.936397 2.935812 2.814419 0.000000 3.809606 1.897935 2.855358 2.841652 3.073632 0.000000 1.953992 2.974916 3.505670 4.160326 1.405556 3.729462 0.000000 4.285907 2.805339 3.981670 2.888396 1.406710 4.011897 2.456659 0.000000 4.855301 2.843024 4.123604 3.152062 3.685959 1.403848 4.460432 4.249095 0.000000 3.675641 2.833026 3.070570 4.023645 4.000214 1.402353 4.287691 5.157022 2.480610 0.000000 2.896041 4.268407 4.841791 5.222568 2.429282 5.018198 1.414502 2.830875 5.548420 5.620864 0.000000 4.788401 4.151344 5.194881 4.279038 2.430972 5.231309 2.835389 1.411675 5.380825 6.308193 2.454484 0.000000 5.619778 4.156386 5.244487 4.515017 4.958691 2.408383 5.526420 5.566942 1.414514 2.846293 6.559398 6.594408 0.000000 4.653853 4.149389 4.470630 5.154213 5.197437 2.407442 5.393974 6.283868 2.846008 1.414573 6.625828 7.367796 2.458946 0.000000 4.229740 4.727333 5.542126 5.264548 2.798160 5.642599 2.446748 2.442767 5.936973 6.497172 1.412958 1.413410 7.030258 7.510235 0.000000 5.529659 4.667725 5.380691 5.350957 5.587860 2.771366 5.921643 6.450453 2.452420 2.452205 7.034941 7.485641 1.415640 1.414961 7.738741 0.000000 5.122731 2.807893 4.098388 2.258268 2.154523 4.069063 3.431465 1.096718 4.146755 5.340012 3.926660 2.204818 5.510424 6.449768 3.454214 6.516668 0.000000 5.354936 2.953723 4.462733 2.762468 3.565164 2.179309 4.552578 3.755716 1.094714 3.463190 5.495327 4.857331 2.196189 3.939895 5.619252 3.454422 3.469338 0.000000 3.301157 2.923324 2.562570 4.303657 4.098365 2.169660 4.231498 5.376013 3.458037 1.094696 5.603063 6.509245 3.940223 2.204221 6.598248 3.459176 5.632581 4.344727 0.000000 2.967095 5.147224 5.535523 6.234677 3.420987 5.741563 2.174233 3.924923 6.323101 6.147298 1.094052 3.447473 7.207681 7.061721 2.182737 7.536720 5.020591 6.379747 6.051180 0.000000 5.882676 4.975397 6.076833 4.793457 3.423864 6.071840 3.929757 2.174227 6.063805 7.236214 3.447337 1.094385 7.267614 8.266097 2.182837 8.274323 2.546062 5.387005 7.490488 4.354191 0.000000 6.551756 5.017917 6.228356 5.131973 5.681849 3.406487 6.295067 6.089942 2.175491 3.941204 7.201846 7.024647 1.094958 3.450194 7.527033 2.182483 5.955330 2.530675 5.035062 7.864871 7.579139 0.000000 5.034649 5.007480 5.047821 6.105725 6.047340 3.405162 6.087568 7.219651 3.940838 2.175268 7.307921 8.273716 3.450236 1.094894 8.306663 2.181798 7.439935 5.034572 2.542743 7.625947 9.213805 4.353542 0.000000 5.063530 5.821784 6.603604 6.305997 3.893170 6.697485 3.433911 3.437795 6.928116 7.529805 2.168861 2.181171 7.962965 8.492565 1.095051 8.680016 4.369842 6.576838 7.629864 2.502666 2.520671 8.394872 9.267636 0.000000 6.415319 5.762998 6.435105 6.402885 6.638062 3.866823 6.903466 7.478268 3.442145 3.442259 7.957692 8.461388 2.176949 2.176886 8.671851 1.095457 7.545997 4.359828 4.367100 8.393342 9.229417 2.508906 2.509003 9.571653 0.000000 C12H9BrO2S 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 0 0 0 0 0 0 288.09619999999984 AuxInfo=1/0/N:16,13,14,15,12,9,10,11,8,6,7,5,1,3,4,2/E:(2,3)(6,7)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:25BrSO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;s2;s1s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.4932808 0.3087618 0.2471812 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= 6903 NPrTT= 34538 LenC2= 6334 LenP2D= 20822. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 8.48D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 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= 183 183 183 183 183 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1022.95147046804 -1022.34002969958 0.611440768457 -1023.16106480631 -0.821035106734 -1022.99074563307 0.170319173244 -1023.46369313809 -0.472947505018 -1023.47311375037 -0.009420612283 -1023.51248504253 -0.039371292164 -1023.51370079830 -0.001215755765 -1023.51402783884 -0.000327040544 -1023.51407799287 -0.000050154022 -1023.51407955296 -0.000001560090 -1023.51407999620 -0.000000443245 -1023.51408002852 -0.000000032321 -1023.51408003273 -0.000000004206 -1023.51408003318 -0.000000000453 -1023.51408003321 -0.000000000035 -1023.51408003324 -0.000000000024 -1023.51408003325 -0.000000000010 -1023.51408003 18 1.010488992931e+03 -4.633754859167e+03 1.481221133108e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=157950128. IVT= 126055 IEndB= 126055 NGot= 402653184 MDV= 248025299 LenX= 248025299 LenY= 247989889 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652743 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=157831782. 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.77D-15 1.28D-09 XBig12= 4.51D+02 6.69D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.77D-15 1.28D-09 XBig12= 2.06D+02 3.42D+00. 75 vectors produced by pass 2 Test12= 9.77D-15 1.28D-09 XBig12= 7.57D-01 1.19D-01. 75 vectors produced by pass 3 Test12= 9.77D-15 1.28D-09 XBig12= 7.08D-04 2.05D-03. 67 vectors produced by pass 4 Test12= 9.77D-15 1.28D-09 XBig12= 1.30D-07 3.38D-05. 14 vectors produced by pass 5 Test12= 9.77D-15 1.28D-09 XBig12= 1.56D-11 3.75D-07. 3 vectors produced by pass 6 Test12= 9.77D-15 1.28D-09 XBig12= 2.84D-15 7.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 384 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.264 -25.285 181.662 -4.919 13.182 124.487 328.544 -53.593 442.664 -17.079 55.811 264.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1388.200S Wed Dec 6 04:35:32 2017 -88.29410 -18.76157 -18.76005 -9.99345 -9.97101 -9.96329 -9.94454 -9.94189 -9.94131 -9.94056 -9.93854 -9.93734 -9.93497 -9.93409 -9.93373 -7.88583 -5.90563 -5.90379 -5.90302 -0.96628 -0.87449 -0.82651 -0.80911 -0.76947 -0.72870 -0.71253 -0.70552 -0.69445 -0.64444 -0.57959 -0.57773 -0.57513 -0.54750 -0.50521 -0.48407 -0.45214 -0.44349 -0.43478 -0.42860 -0.42110 -0.41571 -0.40432 -0.40326 -0.38953 -0.37154 -0.35940 -0.34928 -0.34337 -0.34017 -0.33232 -0.29742 -0.27571 -0.26812 -0.25835 -0.25332 -0.24817 -0.24014 -0.23664 -0.23571 -0.23110 -0.08964 -0.08682 -0.07453 -0.07011 -0.06415 -0.05073 -0.00779 -0.00167 0.00745 0.04026 0.04853 0.05214 0.07105 0.07811 0.10165 0.10806 0.11443 0.11487 0.12488 0.12861 0.13239 0.14902 0.16971 0.17810 0.20102 0.20255 0.21200 0.22774 0.24037 0.24820 0.25282 0.25932 0.26148 0.28990 0.29292 0.30676 0.31482 0.31822 0.33078 0.33160 0.33435 0.34658 0.34792 0.35306 0.35663 0.36462 0.36903 0.37292 0.37955 0.38300 0.38996 0.39298 0.40213 0.41738 0.41901 0.43379 0.43789 0.45382 0.45467 0.45898 0.47258 0.48231 0.50685 0.54079 0.55860 0.56820 0.57367 0.58028 0.58179 0.58658 0.60242 0.61910 0.63773 0.64154 0.68777 0.69297 0.70499 0.71264 0.74356 0.76281 0.78532 0.79481 0.82025 0.85492 0.86658 0.89264 0.89860 0.92312 0.92985 0.93955 0.96659 0.97937 1.00699 1.01611 1.04000 1.06962 1.10806 1.11081 1.15261 1.18333 1.22122 1.26211 1.29534 1.41429 1.43611 1.46966 1.56305 5.07664 5.11072 5.18196 7.40540 8.12864 22.23808 22.26794 22.49955 22.50956 22.52828 22.53648 22.61038 22.62252 22.64085 22.64895 22.74633 22.75275 41.43425 41.45734 191.70901 1-A. Mulliken charges: 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 Br S O O C C C C C C C C C C C C H H H H H H H H H 0.053540 0.846728 -0.510494 -0.537987 0.022304 -0.021905 -0.219824 -0.241233 -0.233880 -0.267412 -0.176622 -0.221152 -0.207554 -0.209864 -0.216477 -0.217164 0.312790 0.275620 0.301388 0.258660 0.246654 0.240986 0.242361 0.242919 0.237618 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br S O O C C C C C C C C C C C C 0.053540 0.846728 -0.510494 -0.537987 0.022304 -0.021905 -0.219824 0.071557 0.041740 0.033975 0.082038 0.025502 0.033433 0.032496 0.026442 0.020454 0.00000 1.67773788e-01 4.46893950e-01 -2.40223619e+00 2.00264343e+02 -2.52848204e+01 1.81661875e+02 -4.91897715e+00 1.31821284e+01 1.24487090e+02 -0.0005 0.0019 0.0028 1.6692 8.7403 11.7402 26.8016 39.1471 57.3229 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2823 39.0702 57.3114 107.2199 115.5998 143.1660 168.7481 193.4777 230.3967 241.6146 248.6090 303.1043 320.5214 384.0553 391.5088 404.4735 437.1416 463.2726 506.0470 520.7470 603.0099 622.9451 656.0549 677.9986 690.0997 706.5978 761.6947 770.0329 789.9856 849.5354 882.2788 924.9390 934.9894 971.8923 973.4434 979.5761 983.9784 1002.4039 1005.4859 1008.3388 1023.7703 1049.6618 1072.5057 1078.1917 1121.2245 1171.7627 1173.6412 1178.2733 1245.4476 1303.9081 1370.9759 1384.4617 1412.5945 1428.3647 1437.1364 1454.2064 1565.9801 1577.5732 1580.3375 1605.6836 3131.6755 3137.0761 3145.6777 3147.8882 3157.2407 3162.7495 3165.8378 3174.8339 3175.9007 6.5802 5.5779 5.1453 8.6622 6.5555 6.9716 6.7656 7.9187 7.6414 6.8386 8.0776 8.1914 8.2864 7.6351 7.6018 2.8517 4.7127 4.8499 4.6938 4.5695 6.4787 6.8736 7.0567 7.3328 2.3332 4.3190 1.4639 1.2213 11.9888 1.2447 1.3346 14.7141 1.3728 6.9474 1.4058 5.3959 1.3981 1.3421 1.3408 4.2132 3.8639 2.1085 2.1336 1.5729 1.5976 1.0603 1.0572 1.1217 1.4043 1.2988 7.6859 8.1582 2.1242 2.2283 2.2726 2.0386 6.1569 5.8816 6.8723 6.9763 1.0888 1.0857 1.0884 1.0885 1.0926 1.0938 1.0966 1.1015 1.1004 0.0027 0.0050 0.0100 0.0587 0.0516 0.0842 0.1135 0.1746 0.2390 0.2352 0.2941 0.4434 0.5016 0.6635 0.6865 0.2749 0.5306 0.6133 0.7082 0.7301 1.3880 1.5716 1.7895 1.9860 0.6547 1.2705 0.5004 0.4267 4.4082 0.5293 0.6121 7.4167 0.7071 3.8664 0.7849 3.0506 0.7976 0.7946 0.7987 2.5239 2.3861 1.3688 1.4460 1.0773 1.1833 0.8577 0.8580 0.9175 1.2834 1.3010 8.5115 9.2131 2.4973 2.6786 2.7655 2.5399 8.8958 8.6244 10.1124 10.5974 6.2917 6.2953 6.3453 6.3548 6.4170 6.4463 6.4758 6.5415 6.5391 0.6992 1.2375 0.4867 0.6845 0.6361 0.8724 3.0525 1.0096 1.7191 5.4047 4.3569 4.6742 3.1654 13.4898 22.2210 0.3333 10.9735 52.3250 100.4088 28.9140 0.0471 2.6239 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