Gaussian 09 GINC-KIMIK2075 CBGUSER 000281003 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 399.8430999999998 0 1 AuxInfo=1/0/N:15,16,12,14,9,11,7,6,10,8,13,1,2,3,5,4/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,16.2/rA:25BrBrBrN2NC3C3C3C3C3CC3CC3C3C3HHHHHHHHH/rB:;;;;;;s4s6;s6s7;s4s7;s5s6;s7;s1s2s3s8;s10;s12;s14s15;s9;s11;s11;s12;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3627.inp" -scrdir="/scratch/" chk=000281003.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 000281003 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 79 79 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 14.0030740 14.0030740 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 3 3 2 2 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 3 4 4 5 5 5 6 6 6 7 7 7 8 9 10 11 11 12 12 14 14 15 15 16 13 13 13 8 10 11 24 25 8 9 11 9 10 12 13 17 14 18 19 15 20 16 21 16 22 23 1.946 1.9629 1.9432 1.3404 1.3845 1.4949 1.0162 1.017 1.4306 1.3834 1.5064 1.4231 1.4269 1.4319 1.4999 1.0966 1.4364 1.1129 1.1194 1.3706 1.0897 1.369 1.0916 1.4306 1.0899 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 A43 8 11 11 24 8 8 9 9 9 10 4 4 6 6 6 7 4 4 7 5 5 5 6 6 18 7 7 15 1 1 1 2 2 3 10 10 16 12 12 16 14 14 15 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 10 24 25 25 9 11 11 10 12 12 6 13 13 7 17 17 7 14 14 6 18 19 18 19 19 15 20 20 2 3 8 3 8 8 16 21 21 16 22 22 15 23 23 118.4243 109.9394 110.211 107.1424 116.7915 122.1451 121.0306 118.2782 123.0034 118.7181 124.5184 107.444 128.0334 120.8961 119.8598 119.2441 121.0851 118.9099 120.0045 110.2014 112.3336 108.0783 111.5599 108.2456 106.2018 120.1979 118.5687 121.2334 108.6193 109.9086 111.9806 109.1439 104.439 112.5212 119.4821 118.1191 122.3988 120.833 120.8203 118.3467 120.7644 120.8015 118.4341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 24 24 24 25 25 25 9 9 11 11 8 8 11 11 8 8 8 9 9 9 10 10 12 12 9 9 12 12 9 9 10 10 4 4 4 6 6 6 4 4 7 7 7 7 20 20 10 10 21 21 12 12 22 22 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 8 8 10 10 11 11 11 11 11 11 8 8 8 8 9 9 9 9 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 13 7 14 6 18 19 6 18 19 4 13 4 13 7 17 7 17 5 18 19 5 18 19 6 17 6 17 4 14 4 14 15 20 15 20 1 2 3 1 2 3 16 21 16 21 16 22 16 22 15 23 15 23 14 23 14 23 -0.4172 -179.718 0.6393 -179.627 -176.1055 58.8315 -58.003 66.0113 -59.0516 -175.8862 -0.3044 178.8487 -178.2402 0.913 0.804 -179.2025 178.7643 -1.2423 -149.2301 -23.7266 92.7704 32.9204 158.4239 -85.0791 -0.5948 179.4117 179.6013 -0.3921 -0.1517 -179.8825 179.6608 -0.0701 179.8822 -0.1357 0.0792 -179.9387 -112.5923 4.7602 123.0128 68.139 -174.5084 -56.2559 -179.7225 0.2827 0.0142 -179.9806 -0.0326 179.9775 179.9858 -0.0041 0.0341 -179.9796 -179.9713 0.015 -0.0254 179.9879 179.9648 -0.0219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 150 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= 6216 NPrTT= 30453 LenC2= 5922 LenP2D= 20109. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 6.29D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00530 0.01173 0.01411 0.01631 0.01698 0.01721 0.01820 0.01913 0.01925 0.01984 0.02076 0.02087 0.02133 0.02170 0.02264 0.02288 0.04524 0.04874 0.06677 0.09933 0.10592 0.11069 0.13259 0.14318 0.15251 0.15838 0.15997 0.16000 0.16000 0.16023 0.16032 0.16293 0.17007 0.21997 0.22472 0.22901 0.23741 0.24140 0.24617 0.25166 0.25340 0.26981 0.28345 0.30496 0.31370 0.31665 0.32312 0.34032 0.34627 0.34800 0.34826 0.34894 0.35320 0.37225 0.38325 0.38579 0.39798 0.41162 0.41625 0.44604 0.44920 0.45458 0.48158 0.48887 0.49357 0.53098 0.55694 0.70541 RFO step: Lambda=-1.30986783D-07. 1 2 0.00046456 0.00000027 0.00000033 0.00000022 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 A43 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 3.88457 3.79557 3.85658 2.53463 2.60694 2.78867 1.93178 1.93598 2.75468 2.64466 2.89959 2.69770 2.73099 2.70521 2.90541 2.07108 2.70431 2.09403 2.09205 2.64124 2.07161 2.64000 2.06768 2.70889 2.07016 2.06985 2.10334 1.99441 1.99373 1.96035 2.03311 2.18898 2.06101 2.04339 2.16114 2.07865 2.14196 1.99260 2.14848 2.13030 2.03524 2.11761 2.11423 2.07628 2.09268 1.94998 1.97772 1.87836 1.91855 1.88663 1.84710 2.09609 2.08134 2.10576 1.85988 1.89701 1.91799 1.86145 1.98128 1.94241 2.09032 2.06006 2.13281 2.10496 2.09542 2.08281 2.10366 2.09514 2.08439 0.00472 3.12849 -0.00429 3.13764 -2.67488 1.42956 -0.60641 1.31693 -0.86181 -2.89778 0.00175 -3.12043 -3.12580 0.03521 -0.00878 3.12392 3.11983 -0.03065 -2.74406 -0.53275 1.47559 0.41179 2.62310 -1.65175 0.00916 -3.12313 -3.13286 0.01803 -0.00247 3.13878 3.13953 -0.00241 -3.14079 0.00159 0.00037 -3.14043 -1.99213 0.08858 2.18882 1.13156 -3.07091 -0.97067 -3.13928 0.00062 0.00265 -3.14064 0.00143 -3.14088 -3.14096 -0.00009 -0.00086 3.14040 -3.14068 0.00057 -0.00120 3.14072 3.14110 -0.00015 -0.00002 0.00005 0.00000 -0.00011 0.00002 0.00010 0.00002 0.00002 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00009 -0.00011 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00006 0.00008 0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -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 0.00001 0.00002 -0.00002 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 0.00016 0.00035 0.00031 -0.00016 -0.00003 0.00018 0.00012 0.00013 0.00003 0.00011 0.00004 0.00004 0.00006 -0.00006 0.00003 0.00001 -0.00002 -0.00002 -0.00005 0.00009 0.00001 0.00008 0.00000 -0.00003 0.00001 0.00001 -0.00002 -0.00014 -0.00011 -0.00002 -0.00016 0.00012 0.00004 -0.00003 0.00002 0.00001 0.00016 0.00011 -0.00028 0.00004 -0.00015 0.00010 0.00000 -0.00001 0.00001 -0.00011 0.00003 -0.00004 -0.00009 0.00011 0.00012 -0.00002 0.00001 0.00001 0.00007 -0.00006 -0.00010 -0.00014 0.00002 0.00019 -0.00001 -0.00004 0.00005 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00016 -0.00013 0.00015 0.00013 0.00026 0.00045 0.00031 0.00053 0.00072 0.00059 0.00005 0.00002 -0.00012 -0.00015 0.00006 -0.00011 0.00022 0.00005 -0.00005 -0.00017 -0.00001 -0.00023 -0.00034 -0.00019 -0.00007 0.00011 -0.00015 0.00003 -0.00003 -0.00002 0.00004 0.00006 0.00005 0.00004 -0.00003 -0.00004 0.00016 0.00020 0.00017 0.00019 0.00023 0.00020 -0.00003 0.00000 -0.00005 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00003 0.00002 0.00004 0.00004 -0.00022 0.00013 -0.00019 -0.00011 0.00006 0.00024 -0.00002 -0.00002 0.00006 -0.00006 -0.00013 -0.00002 -0.00002 0.00002 0.00007 0.00002 -0.00003 -0.00001 -0.00005 -0.00004 -0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00009 -0.00028 -0.00022 -0.00021 0.00000 -0.00001 0.00002 0.00005 -0.00003 -0.00002 -0.00004 0.00012 -0.00009 0.00000 -0.00001 0.00001 -0.00010 0.00007 0.00003 0.00002 -0.00019 -0.00005 0.00007 0.00005 0.00011 -0.00001 0.00004 -0.00003 -0.00009 -0.00003 0.00004 -0.00014 0.00003 0.00018 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00055 -0.00037 -0.00033 -0.00032 0.00032 0.00035 0.00036 0.00112 0.00116 0.00117 -0.00034 0.00066 -0.00038 0.00062 -0.00009 0.00057 -0.00005 0.00061 0.00014 -0.00004 0.00016 0.00010 -0.00008 0.00012 0.00028 -0.00041 0.00043 -0.00026 -0.00008 -0.00009 -0.00022 -0.00023 0.00003 0.00003 0.00018 0.00018 0.00070 0.00063 0.00060 -0.00022 -0.00029 -0.00032 0.00012 0.00003 0.00013 0.00004 -0.00002 -0.00003 -0.00002 -0.00003 0.00003 -0.00006 0.00013 0.00003 -0.00009 0.00000 -0.00008 0.00002 -0.00007 0.00048 0.00012 -0.00027 0.00002 0.00041 0.00011 0.00011 0.00009 0.00005 -0.00009 0.00003 0.00005 -0.00004 0.00009 0.00003 -0.00005 -0.00002 -0.00010 0.00005 0.00000 0.00004 0.00000 -0.00004 0.00001 0.00000 0.00007 -0.00041 -0.00033 -0.00023 -0.00016 0.00010 0.00006 0.00002 -0.00002 -0.00001 0.00012 0.00023 -0.00037 0.00005 -0.00016 0.00011 -0.00011 0.00006 0.00004 -0.00009 -0.00017 -0.00009 -0.00002 0.00017 0.00023 -0.00003 0.00005 -0.00002 -0.00002 -0.00009 -0.00006 -0.00028 0.00005 0.00038 -0.00004 -0.00003 0.00007 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00039 -0.00050 -0.00018 -0.00019 0.00058 0.00080 0.00067 0.00166 0.00189 0.00176 -0.00028 0.00068 -0.00050 0.00047 -0.00003 0.00047 0.00017 0.00066 0.00009 -0.00021 0.00015 -0.00012 -0.00042 -0.00007 0.00021 -0.00030 0.00028 -0.00023 -0.00012 -0.00011 -0.00018 -0.00018 0.00008 0.00006 0.00015 0.00013 0.00087 0.00083 0.00077 -0.00002 -0.00006 -0.00012 0.00009 0.00003 0.00008 0.00003 -0.00003 -0.00006 -0.00001 -0.00005 0.00004 -0.00005 0.00010 0.00000 -0.00007 0.00002 -0.00003 0.00006 3.88450 3.79605 3.85670 2.53436 2.60696 2.78908 1.93189 1.93609 2.75477 2.64471 2.89950 2.69773 2.73103 2.70518 2.90550 2.07111 2.70426 2.09401 2.09194 2.64128 2.07161 2.64004 2.06769 2.70886 2.07017 2.06985 2.10341 1.99400 1.99339 1.96012 2.03295 2.18908 2.06107 2.04341 2.16112 2.07865 2.14209 1.99282 2.14811 2.13034 2.03509 2.11773 2.11412 2.07634 2.09272 1.94989 1.97755 1.87827 1.91853 1.88679 1.84733 2.09606 2.08139 2.10574 1.85986 1.89692 1.91792 1.86117 1.98133 1.94278 2.09028 2.06003 2.13288 2.10498 2.09539 2.08281 2.10367 2.09512 2.08439 0.00511 3.12799 -0.00447 3.13746 -2.67431 1.43036 -0.60574 1.31859 -0.85992 -2.89602 0.00146 -3.11976 -3.12629 0.03568 -0.00881 3.12439 3.12000 -0.02999 -2.74397 -0.53296 1.47574 0.41167 2.62268 -1.65181 0.00937 -3.12343 -3.13258 0.01780 -0.00259 3.13867 3.13935 -0.00258 -3.14071 0.00166 0.00052 -3.14030 -1.99126 0.08941 2.18959 1.13154 -3.07096 -0.97079 -3.13919 0.00065 0.00273 -3.14061 0.00140 -3.14095 -3.14098 -0.00014 -0.00082 3.14035 -3.14059 0.00058 -0.00127 3.14075 3.14107 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000023 0.002627 0.000465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.816487e-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 3 4 4 5 5 5 6 6 6 7 7 7 8 9 10 11 11 12 12 14 14 15 15 16 13 13 13 8 10 11 24 25 8 9 11 9 10 12 13 17 14 18 19 15 20 16 21 16 22 23 2.0556 2.0085 2.0408 1.3413 1.3795 1.4757 1.0223 1.0245 1.4577 1.3995 1.5344 1.4276 1.4452 1.4315 1.5375 1.096 1.4311 1.1081 1.1071 1.3977 1.0962 1.397 1.0942 1.4335 1.0955 1.0953 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 8 11 11 24 8 8 9 9 9 10 4 4 6 6 6 7 4 4 7 5 5 5 6 6 18 7 7 15 1 1 1 2 2 3 10 10 16 12 12 16 14 14 15 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 10 24 25 25 9 11 11 10 12 12 6 13 13 7 17 17 7 14 14 6 18 19 18 19 19 15 20 20 2 3 8 3 8 8 16 21 21 16 22 22 15 23 23 120.5126 114.2715 114.2322 112.32 116.4886 125.4194 118.0874 117.0777 123.8242 119.0981 122.7255 114.1673 123.0989 122.057 116.6108 121.3302 121.1362 118.9619 119.9019 111.7254 113.3147 107.6219 109.9246 108.0957 105.8311 120.097 119.2521 120.6509 106.5631 108.6905 109.8925 106.6534 113.5191 111.2918 119.7665 118.0325 122.2009 120.6052 120.0588 119.336 120.5311 120.0424 119.4265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 10 10 8 8 24 24 24 25 25 25 9 9 11 11 8 8 11 11 8 8 8 9 9 9 10 10 12 12 9 9 12 12 9 9 10 10 4 4 4 6 6 6 4 4 7 7 7 7 20 20 10 10 21 21 12 12 22 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 8 8 10 10 11 11 11 11 11 11 8 8 8 8 9 9 9 9 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 13 7 14 6 18 19 6 18 19 4 13 4 13 7 17 7 17 5 18 19 5 18 19 6 17 6 17 4 14 4 14 15 20 15 20 1 2 3 1 2 3 16 21 16 21 16 22 16 22 15 23 15 23 14 23 14 0.2705 179.2493 -0.2459 179.7736 -153.2595 81.9076 -34.7449 75.4547 -49.3781 -166.0306 0.1002 -178.7877 -179.0949 2.0173 -0.5031 178.9876 178.7533 -1.7559 -157.2228 -30.5243 84.5452 23.5938 150.2923 -94.6382 0.5246 -178.9424 -179.4999 1.0331 -0.1415 179.8389 179.8818 -0.1378 -179.9538 0.0913 0.0212 -179.9337 -114.1406 5.0755 125.4102 64.8339 -175.95 -55.6153 -179.8675 0.0355 0.1517 -179.9453 0.0819 -179.9594 -179.9639 -0.0052 -0.0491 179.9315 -179.9479 0.0327 -0.069 179.9503 179.972 -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|-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 0 399.8430999999998 AuxInfo=1/0/N:15,16,12,14,9,11,7,6,10,8,13,1,2,3,5,4/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,16.2/rA:25BrBrBrN2NC3C3C3C3C3CC3CC3C3C3HHHHHHHHH/rB:;;;;;;s4s6;s6s7;s4s7;s5s6;s7;s1s2s3s8;s10;s12;s14s15;s9;s11;s11;s12;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.174705 0.000000 3.183991 3.182828 0.000000 3.685348 2.474183 3.789397 0.000000 4.608334 6.342323 4.849024 4.865672 0.000000 3.561207 4.170025 3.466163 2.452892 2.461587 0.000000 5.357318 4.915047 5.379262 2.448094 4.232816 2.441525 0.000000 2.867317 2.751536 2.873733 1.340384 3.755778 1.430644 2.759660 0.000000 4.782455 5.045403 4.718609 2.816809 2.840070 1.383436 1.423118 2.396846 0.000000 4.869108 3.769871 4.964008 1.384524 5.059425 2.810398 1.426945 2.340991 2.446538 0.000000 3.623905 5.027427 3.376129 3.822667 1.494941 1.506402 3.829585 2.570861 2.516295 4.316176 0.000000 6.734311 6.195503 6.762973 3.737438 5.145684 3.766991 1.431874 4.190002 2.509059 2.459666 5.025294 0.000000 1.945958 1.962882 1.943151 2.291679 4.507519 2.634531 4.244507 1.499929 3.835202 3.607312 3.157749 5.668809 0.000000 5.948363 4.316579 6.095895 2.429582 6.457223 4.246752 2.479765 3.649188 3.766298 1.436371 5.752412 2.833269 4.709103 0.000000 7.496104 6.502086 7.575650 4.192067 6.462021 4.870808 2.429589 4.983473 3.747569 2.807694 6.237871 1.370561 6.372300 2.433934 0.000000 7.152466 5.683790 7.284236 3.674619 7.031468 5.066281 2.824016 4.763990 4.246143 2.423355 6.547395 2.436152 5.964726 1.368952 1.430575 0.000000 5.555808 6.106648 5.445606 3.913299 2.516756 2.151021 2.180003 3.404508 1.096550 3.441157 2.727293 2.749603 4.766170 4.654244 4.111472 4.901656 0.000000 2.806573 4.728176 2.935563 4.053141 2.176633 2.177115 4.602091 2.721572 3.415786 4.827181 1.112875 5.891497 2.768309 6.234579 7.026634 7.174537 3.763790 0.000000 4.354706 5.375974 3.202362 4.295589 2.127581 2.139702 4.266223 3.094588 2.987390 4.773007 1.119434 5.397584 3.573106 6.180080 6.610751 6.948180 3.086428 1.785169 0.000000 7.305933 7.085175 7.295424 4.616229 4.982731 4.114825 2.174896 4.838240 2.738383 3.440909 5.141986 1.089741 6.338096 3.922991 2.148224 3.433526 2.524697 6.107245 5.463086 0.000000 5.955720 3.882261 6.145625 2.632017 7.178489 4.854617 3.454360 3.967639 4.620554 2.175505 6.330609 3.924576 4.725321 1.091632 3.440808 2.160349 5.587263 6.662549 6.755290 5.014223 0.000000 8.552314 7.571432 8.629358 5.281274 7.255036 5.856150 3.426742 6.056105 4.647775 3.897138 7.162814 2.144071 7.457905 3.402062 1.089916 2.171429 4.834436 8.000238 7.507864 2.494038 4.321835 0.000000 8.028376 6.334589 8.184973 4.568433 8.116809 6.135294 3.913613 5.743203 5.336091 3.423530 7.624088 3.405032 6.851643 2.142651 2.172611 1.090184 5.971025 8.223195 8.015912 4.312124 2.512147 2.467163 0.000000 5.051434 7.023729 5.167773 5.755877 1.016218 3.344200 5.224441 4.565783 3.815870 6.034573 2.074539 6.112946 5.110119 7.444783 7.444769 8.033769 3.418823 2.466129 2.399769 5.883250 8.142352 8.214243 9.120927 0.000000 4.383983 6.376849 5.283468 4.894319 1.016966 2.722604 4.299362 3.869625 3.045235 5.069888 2.078348 5.182118 4.610989 6.415294 6.443184 6.981082 2.814607 2.471667 2.980155 5.055644 7.116822 7.227773 8.042935 1.635891 0.000000 0.3711302 0.2008849 0.1650316 -9.94133 -9.94107 -9.93387 -9.92677 -9.92154 -9.92065 -9.92040 -9.91689 -0.90214 -0.83170 -0.82399 -0.79124 -0.75583 -0.74932 -0.73318 -0.70972 -0.69308 -0.63294 -0.62654 -0.56912 -0.55891 -0.54978 -0.49950 -0.47640 -0.46556 -0.44787 -0.43079 -0.42554 -0.41018 -0.39980 -0.39895 -0.38934 -0.38362 -0.37579 -0.36754 -0.35892 -0.32785 -0.32382 -0.31850 -0.28741 -0.28519 -0.28033 -0.27263 -0.26186 -0.25868 -0.23995 -0.23471 -0.22318 -0.19687 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22.76076 22.78349 31.45960 31.56535 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 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 -14.01258 -13.98939 -10.04701 -9.97270 -9.95318 -9.94133 -9.94107 -9.93387 -9.92677 -9.92154 -9.92065 -9.92040 -9.91689 -0.90214 -0.83170 -0.82399 -0.79124 -0.75583 -0.74932 -0.73318 -0.70972 -0.69308 -0.63294 -0.62654 -0.56912 -0.55891 -0.54978 -0.49950 -0.47640 -0.46556 -0.44787 -0.43079 -0.42554 -0.41018 -0.39980 -0.39895 -0.38934 -0.38362 -0.37579 -0.36754 -0.35892 -0.32785 -0.32382 -0.31850 -0.28741 -0.28519 -0.28033 -0.27263 -0.26186 -0.25868 -0.23995 -0.23471 -0.22318 -0.19687 -0.18223 -0.10179 -0.09211 -0.07696 -0.05122 -0.03571 -0.02312 0.01629 0.02694 0.03701 0.04319 0.05531 0.05829 0.06447 0.07541 0.08599 0.08934 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0.03897 -0.00620 -0.00417 0.00549 -0.00272 -0.01371 -0.07310 0.01080 0.00003 0.00000 -0.00006 -0.00012 -0.00004 -0.00004 -0.00008 -0.00012 0.00009 -0.00003 -0.00003 -0.00001 -0.00002 0.00444 0.00875 0.11130 -0.00454 -0.05036 -0.00413 -0.00872 -0.02700 0.02586 -0.06062 0.03723 0.06395 -0.02619 -0.00463 0.00509 0.09376 -0.11218 -0.10062 -0.03253 0.08286 0.00331 -0.01411 -0.10284 -0.00759 0.04863 0.02486 -0.07167 0.11700 0.02768 -0.01578 -0.02753 -0.01205 -0.00108 0.01338 -0.00480 -0.01919 -0.00347 0.00451 -0.00292 -0.00480 -0.05720 -0.00445 0.00667 -0.00307 -0.01107 0.00219 0.00398 0.00664 0.03166 -0.01340 0.00448 0.01044 -0.04144 0.00227 -0.01520 -0.00267 -0.00065 -0.02707 -0.00079 -0.03898 -0.01863 0.00525 -0.01414 -0.00702 0.10153 0.03497 -0.02802 -0.05366 -0.05624 -0.00525 -0.05030 0.03582 0.00847 -0.01521 -0.01049 0.00731 -0.04764 -0.02994 -0.00388 -0.07544 0.02329 -0.05573 -0.00728 0.01215 0.02672 0.09359 0.01401 -0.00028 0.02447 0.05322 -0.01468 0.00070 0.02982 -0.01302 0.02770 -0.01949 -0.05766 0.04548 0.04052 0.00613 0.04753 0.03651 -0.02103 -0.01789 -0.00544 0.03113 0.00782 -0.09628 -0.03025 0.03229 0.09914 -0.02974 0.12178 0.03582 -0.00342 -0.05832 0.05878 0.08207 0.00407 -0.02721 -0.16135 -0.03666 -0.05989 -0.09716 0.05284 0.07981 0.18686 -0.17233 -0.07181 -0.09642 0.11598 -0.08776 -0.30386 0.15700 0.02270 0.09898 -0.63984 0.92734 -0.09151 -0.00700 0.01487 -0.09627 0.06129 -0.12293 -0.05786 -0.01445 -0.56065 -0.09530 -0.23935 0.46603 0.09388 -0.06982 0.05663 0.04985 0.01328 0.00607 0.00168 0.00185 -0.00144 0.00047 0.00443 0.00381 -0.00175 -0.00577 -0.00285 0.00450 -0.00740 -0.00253 0.00008 0.00158 0.00031 -0.00007 0.00020 -0.00020 0.00085 0.00011 0.00032 0.00029 0.00007 0.00020 0.00008 -0.00645 -0.00140 0.00638 -0.00297 -0.00764 0.00128 -0.00200 -0.00486 0.00658 -0.01811 0.00946 0.02693 -0.01214 -0.00477 0.00906 0.05341 -0.08801 -0.07161 -0.02798 0.06052 0.00747 -0.01070 -0.08568 -0.00676 0.04283 0.01292 -0.06244 0.10864 0.02022 -0.01165 -0.03261 -0.03058 -0.00705 0.01496 0.00478 -0.01403 -0.01060 0.01747 0.00632 0.01095 -0.03254 -0.01864 0.00656 0.00074 -0.04032 -0.00550 0.01837 -0.03201 0.39152 -0.15643 0.05885 0.16377 -0.43390 -0.21572 -0.12578 -0.04520 -0.10557 -0.31114 -0.05848 -0.19632 -0.13432 0.09628 -0.31258 -0.02966 1.49185 -0.19795 -0.61104 -0.82263 -0.21625 -0.02344 -0.45258 0.18191 -0.10891 -0.01869 -0.30212 0.37782 0.07674 0.25444 0.03961 -0.36702 -0.16780 -0.18529 -0.01176 0.02470 0.10141 -0.12722 0.03245 -0.01022 -0.14994 0.10592 0.00395 -0.08631 0.15447 0.07244 0.07960 0.06406 -0.06365 -0.02152 0.03211 -0.03884 0.13095 0.10181 -0.25105 0.15202 0.12142 0.10768 0.04115 -0.25952 -0.04172 0.05102 0.32379 -0.07000 0.41424 -0.03972 -0.04720 -0.34398 0.12823 0.22344 -0.29143 -0.28064 -1.28208 -0.26048 -0.47928 -0.17555 0.22900 -0.30092 -0.48568 0.46860 0.59301 0.95419 -0.29916 -0.02110 0.74652 -0.18156 0.03460 -0.27804 0.98535 -1.26954 0.02680 -0.12958 -0.09264 0.12055 0.22207 0.22759 0.05244 -0.11904 0.06737 0.01811 0.22179 -0.24532 -0.08836 -0.00803 -0.29380 -0.19770 -0.05044 -0.01571 0.00698 -0.00677 0.00487 -0.00508 -0.03075 0.00878 0.00705 0.00801 -0.01398 0.01380 -0.07102 -0.00819 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.21863 0.76702 1.27112 1.35465 1.01684 0.42718 0.50585 0.21659 0.02336 0.02500 0.01834 1.21951 0.75654 1.35726 0.89457 1.36347 0.47150 0.14981 0.51721 0.02883 0.01393 0.02835 1.21843 0.76609 1.20240 1.36776 1.07586 0.37474 0.50286 0.25994 0.02104 0.02489 0.01976 1.15983 0.83006 0.89245 0.77438 0.93658 1.14458 0.83526 -0.05571 0.27099 0.29568 1.15943 0.83100 0.84573 0.79364 1.11757 0.93682 0.99686 0.43948 0.21626 0.23715 1.17435 0.81388 0.75703 0.37518 0.93501 0.89527 0.77497 -0.19342 -0.14767 0.19305 1.17432 0.81381 0.75932 0.39064 0.93458 0.91917 0.77187 -0.13099 -0.26102 0.20423 1.17433 0.81383 0.75918 0.32966 0.86721 0.91247 0.80583 -0.19263 0.01869 0.20480 1.17435 0.81385 0.75303 0.59311 0.92650 0.96327 0.73466 0.01885 0.22956 0.21498 1.17436 0.81379 0.76670 0.40422 0.88058 0.92388 0.78660 0.09532 0.03437 0.20382 1.17428 0.81416 0.72432 0.70854 0.90859 0.81105 0.92640 0.16568 0.09504 0.22479 1.17435 0.81401 0.75402 0.53888 0.91804 0.94900 0.76419 0.06294 0.18464 0.24007 1.17478 0.81361 0.70195 1.19827 0.85453 0.81964 0.76071 0.22778 0.28931 0.25679 1.17437 0.81397 0.75776 0.53208 0.92388 0.94685 0.75227 0.01667 0.17227 0.22179 1.17439 0.81409 0.75557 0.53409 0.95217 0.91546 0.75132 0.13967 -0.02701 0.23332 1.17439 0.81411 0.75649 0.53489 0.94772 0.91930 0.75256 0.06789 0.01701 0.23656 0.50746 0.18717 0.51104 0.26512 0.50630 0.24114 0.51777 0.23650 0.51294 0.22060 0.51798 0.24579 0.51746 0.24295 0.51034 0.21251 0.50894 0.22166 2.0562 3.5997 -0.2005 4.1504 -108.9613 -117.9557 -121.9477 -12.0694 0.5815 -2.3084 7.3270 -1.6675 -5.6595 -12.0694 0.5815 -2.3084 289.2091 119.4938 31.3621 82.3744 69.2153 15.7421 58.5448 45.8910 2.3988 8.8786 -4367.3396 -2077.7472 -617.3227 -364.4885 -118.2979 -373.2463 -84.9969 -108.1325 -61.9676 -1042.0017 -874.4341 -462.8418 -17.9334 -21.3387 -94.0577 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.8430999999998 AuxInfo=1/0/N:15,16,12,14,9,11,7,6,10,8,13,1,2,3,5,4/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,16.2/rA:25BrBrBrN2NC3C3C3C3C3CC3CC3C3C3HHHHHHHHH/rB:;;;;;;s4s6;s6s7;s4s7;s5s6;s7;s1s2s3s8;s10;s12;s14s15;s9;s11;s11;s12;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.257880 0.000000 3.328550 3.247852 0.000000 3.864017 2.956472 3.975599 0.000000 4.608029 6.540012 4.781999 4.919295 0.000000 3.524041 4.381573 3.455028 2.457222 2.491663 0.000000 5.420766 5.386887 5.484220 2.460365 4.203665 2.473318 0.000000 2.956377 2.977019 2.967737 1.341270 3.853820 1.457714 2.808982 0.000000 4.752638 5.375343 4.741160 2.809774 2.794040 1.399495 1.427562 2.429678 0.000000 5.003240 4.287394 5.120490 1.379532 5.078519 2.830016 1.445177 2.362422 2.450446 0.000000 3.558416 5.172294 3.335074 3.885372 1.475700 1.534399 3.855301 2.659308 2.516946 4.363740 0.000000 6.788177 6.704972 6.863334 3.749940 5.085018 3.800865 1.431536 4.238535 2.522372 2.479918 5.037744 0.000000 2.055625 2.008531 2.040815 2.418957 4.570633 2.633730 4.343045 1.537475 3.871561 3.721438 3.187113 5.769880 0.000000 6.115547 4.889324 6.278446 2.421356 6.468735 4.260987 2.489673 3.657642 3.767692 1.431061 5.794776 2.854769 4.831030 0.000000 7.610904 7.075356 7.729778 4.215132 6.440780 4.923961 2.451430 5.041460 3.782153 2.835730 6.282210 1.397682 6.506381 2.457895 0.000000 7.319142 6.284471 7.476427 3.695113 7.036696 5.110000 2.845368 4.808027 4.271019 2.446371 6.602162 2.459367 6.110632 1.397029 1.433484 0.000000 5.429028 6.391011 5.391534 3.904955 2.338439 2.129271 2.205930 3.416629 1.095968 3.462872 2.639672 2.805794 4.754404 4.684361 4.192193 4.964226 0.000000 2.707498 4.823997 3.001447 4.139138 2.167949 2.177418 4.611272 2.822166 3.384352 4.876552 1.108113 5.880145 2.830320 6.282850 7.053763 7.226286 3.632624 0.000000 4.209260 5.402665 3.000388 4.314724 2.095812 2.152952 4.329929 3.113852 3.046162 4.816339 1.107063 5.471862 3.493414 6.218901 6.703596 7.023519 3.113173 1.767151 0.000000 7.330186 7.573834 7.374017 4.640792 4.903026 4.164841 2.187410 4.904137 2.771387 3.471887 5.152758 1.096249 6.436999 3.951019 2.171988 3.457661 2.606771 6.083968 5.559506 0.000000 6.166325 4.459225 6.356598 2.624408 7.209718 4.864199 3.468189 3.963800 4.621244 2.171852 6.381288 3.948608 4.851725 1.094172 3.464566 2.185873 5.611414 6.730539 6.782266 5.044823 0.000000 8.660572 8.158595 8.779517 5.310369 7.214293 5.909301 3.446721 6.117880 4.681279 3.931081 7.198031 2.165052 7.594596 3.440963 1.095482 2.189449 4.916715 8.015118 7.602654 2.505275 4.363153 0.000000 8.207949 6.932871 8.386083 4.582214 8.129515 6.178844 3.940542 5.779050 5.366332 3.442599 7.682078 3.442700 6.995033 2.164152 2.190299 1.095316 6.044643 8.278923 8.091588 4.352084 2.528560 2.508330 0.000000 5.271316 7.273944 5.141783 5.823675 1.022253 3.368005 5.099704 4.703414 3.683051 6.008613 2.112557 5.908024 5.275406 7.401589 7.287385 7.943068 3.104351 2.662105 2.311583 5.620612 8.146617 8.013161 9.037325 0.000000 4.496572 6.751625 5.351882 5.125008 1.024478 2.882314 4.400294 4.130395 3.104379 5.254381 2.113826 5.224535 4.830578 6.597428 6.542012 7.137924 2.679778 2.474164 2.979586 5.038325 7.332137 7.291621 8.211065 1.700007 0.000000 0.3522390 0.1872997 0.1555770 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= 178 179 179 179 179 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 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= 6216 NPrTT= 30453 LenC2= 5911 LenP2D= 19960. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 6.78D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 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= 178 179 179 179 179 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -573.231068544741 -572.786092160247 0.444976384493 -573.288697321048 -0.502605160800 -573.413254127466 -0.124556806418 -573.419118633485 -0.005864506020 -573.431958191807 -0.012839558322 -573.433113419722 -0.001155227915 -573.433698303262 -0.000584883539 -573.433777824362 -0.000079521100 -573.433804524402 -0.000026700040 -573.433806675931 -0.000002151529 -573.433806997290 -0.000000321359 -573.433807011621 -0.000000014330 -573.433807015889 -0.000000004268 -573.433807016140 -0.000000000251 -573.433807016145 -0.000000000005 -573.433807016156 -0.000000000011 -573.433807016 17 5.447796307627e+02 -3.219421598032e+03 1.150486513690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=138788404. IVT= 119055 IEndB= 119055 NGot= 402653184 MDV= 266878974 LenX= 266878974 LenY= 266845772 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.08961592e-01 1.41621500e+00 -7.88856696e-02 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 35 35 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.013788941 0.007453854 -0.025367837 -0.026852662 -0.049504889 -0.001377942 -0.016894109 0.003831674 0.022529175 0.039558696 0.033717846 0.001657633 -0.002511478 -0.007810955 0.006716888 -0.012023594 -0.004283054 0.000329832 0.006077964 0.007828873 0.001536991 0.011742573 -0.006955479 -0.000029716 0.012498343 0.008024544 0.001081498 -0.002984591 -0.012323100 -0.001867754 -0.006007686 0.011247863 0.003866007 -0.015073809 0.012339432 0.001208011 0.006739223 -0.001872768 0.001954363 -0.022666328 -0.005699703 -0.001546913 0.015975561 -0.010240500 -0.000706755 0.019836671 0.004814207 0.001185993 -0.003574689 -0.000555836 -0.001170220 0.002989292 -0.001245926 0.001609845 0.000651304 0.000561045 -0.006750101 0.001475522 0.004369762 0.000564429 -0.000736518 -0.001559262 -0.000212772 0.003255556 0.002220884 0.000345705 0.002202143 -0.003012303 -0.000278923 -0.006563286 0.010331833 0.006254715 0.006674842 -0.001678042 -0.011532153 0.049504889 0.012088231 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -573.463818777407 -573.463853373385 -0.000034595978 -573.463846896187 0.000006477198 -573.463854521776 -0.000007625589 -573.463854758699 -0.000000236923 -573.463854772578 -0.000000013879 -573.463854774649 -0.000000002072 -573.463854774712 -0.000000000063 -573.463854774752 -0.000000000040 -573.463854774746 0.000000000006 -573.463854775 10 5.440349523166e+02 -3.188364387265e+03 1.135497231981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=138788404. IVT= 119055 IEndB= 119055 NGot= 402653184 MDV= 266878974 LenX= 266878974 LenY= 266845772 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= 16471 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 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 -14.016147 -13.988976 -10.063675 -9.981330 -9.955567 -9.941353 -9.940048 -9.935658 -9.925336 -9.923688 -9.923622 -9.923375 -9.919007 -0.891940 -0.818064 -0.810261 -0.783677 -0.746803 -0.737932 -0.731619 -0.706064 -0.688833 -0.631053 -0.623285 -0.564791 -0.556229 -0.550534 -0.494522 -0.474977 -0.462350 -0.449791 -0.425632 -0.413185 -0.407921 -0.402121 -0.397487 -0.384179 -0.377555 -0.370615 -0.360659 -0.356918 -0.328132 -0.322265 -0.314459 -0.283073 -0.278628 -0.277540 -0.269357 -0.257016 -0.251324 -0.239407 -0.238294 -0.221371 -0.214005 -0.192867 -0.118749 -0.108463 -0.082061 -0.070015 -0.042612 -0.028148 0.017350 0.026377 0.033396 0.042450 0.056085 0.059585 0.063371 0.071370 0.084573 0.087509 0.092128 0.095133 0.111717 0.115892 0.123620 0.130539 0.135981 0.145271 0.155634 0.160306 0.167840 0.176908 0.198747 0.201996 0.210213 0.220176 0.237577 0.240135 0.258210 0.263411 0.272431 0.291370 0.299166 0.306309 0.310721 0.317348 0.326722 0.336837 0.345550 0.350377 0.355064 0.359579 0.361880 0.367655 0.367953 0.382986 0.387837 0.389875 0.405901 0.410711 0.415037 0.423126 0.426949 0.437705 0.448045 0.451419 0.459812 0.467244 0.477858 0.489612 0.493407 0.501354 0.506804 0.514708 0.528486 0.534817 0.552809 0.559892 0.567886 0.583753 0.594007 0.613987 0.616080 0.651473 0.659859 0.678155 0.688410 0.733379 0.745468 0.790128 0.806586 0.835434 0.887353 0.917677 0.934704 0.945753 0.958327 0.973211 0.985082 1.004665 1.017650 1.054008 1.079855 1.121459 1.124740 1.140618 1.162357 1.199928 1.229369 1.282114 1.340390 1.447431 1.450313 1.482475 6.940699 7.044803 7.196040 22.273181 22.442286 22.503877 22.548805 22.559525 22.617418 22.622447 22.669688 22.673511 22.745930 22.771932 31.461489 31.555392 22.044556 22.049855 15.963851 15.955152 15.953356 15.954949 15.958041 15.952777 15.955666 15.954491 15.955932 15.952525 15.954083 1.792349 1.710332 0.988862 1.440244 1.592891 0.556919 0.641486 1.575354 1.646818 1.545902 1.506434 1.589330 1.477129 1.456581 1.269063 1.339873 1.226394 1.254494 1.204785 0.968294 1.352461 1.457296 1.262500 1.088458 1.051108 1.235040 1.209783 1.288434 1.443538 1.461667 1.126257 1.149709 0.703531 0.714738 0.806939 0.794169 0.915634 0.768819 1.153279 1.277807 1.730762 1.636779 1.479001 1.482184 1.428280 1.387229 1.516727 1.483231 0.637825 0.291090 1.264403 0.488723 0.386219 0.349220 0.435702 0.333883 0.359543 0.885677 0.523962 1.042031 1.223328 1.770855 1.194932 1.317602 1.032815 1.629793 1.329797 1.650965 1.388744 1.389466 1.468825 1.481012 1.224705 1.262577 1.458928 1.283512 1.311458 1.326404 1.549040 1.417304 1.532250 1.684446 1.638227 1.441599 1.417479 1.749754 1.877034 1.728685 1.774766 1.737704 1.417918 1.821920 1.858825 1.492951 1.418329 1.792273 1.880621 1.857284 1.540375 1.335065 1.916955 1.754933 2.221258 1.493637 1.410299 1.212760 1.459611 1.768901 1.602845 1.617119 1.750951 1.952903 1.859973 1.350833 2.442966 1.707840 2.314757 1.748884 2.106607 2.088920 2.444695 2.803887 2.371635 2.790793 2.094807 2.354160 2.145686 2.314943 2.273348 2.250584 2.755440 3.016504 3.212069 2.873384 2.973429 2.981937 2.876344 2.594445 2.815122 3.071109 2.904942 2.902511 2.653741 2.829090 2.949458 2.609881 3.008368 2.700325 2.817512 3.191956 3.067720 3.969355 3.232065 3.283416 3.311419 57.404422 57.409627 57.397684 57.403610 57.401993 57.395112 57.401321 57.399665 57.393340 57.391450 57.383270 80.071234 80.068285 5.440349523166D+02 PT2204.800S 2018-03-24T04:51:38.000+01:00 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 Br Br N N C C C C C C C C C C C H H H H H H H H H 0.155434 0.199023 0.166238 -0.084097 -0.573941 0.422353 0.424067 0.306627 -0.422171 -0.083623 -0.552860 -0.400140 -1.097372 -0.311917 -0.243053 -0.220911 0.305371 0.223837 0.252562 0.245731 0.266463 0.236236 0.239594 0.277148 0.269400 0.00000 -9.94135 -9.94005 -9.93566 -9.92534 -9.92369 -9.92362 -9.92337 -9.91901 -0.89194 -0.81806 -0.81026 -0.78368 -0.74680 -0.73793 -0.73162 -0.70606 -0.68883 -0.63105 -0.62328 -0.56479 -0.55623 -0.55053 -0.49452 -0.47498 -0.46235 -0.44979 -0.42563 -0.41319 -0.40792 -0.40212 -0.39749 -0.38418 -0.37755 -0.37061 -0.36066 -0.35692 -0.32813 -0.32226 -0.31446 -0.28307 -0.27863 -0.27754 -0.26936 -0.25702 -0.25132 -0.23941 -0.23829 -0.22137 -0.21400 -0.19287 -0.11875 -0.10846 -0.08206 -0.07001 -0.04261 -0.02815 0.01735 0.02638 0.03340 0.04245 0.05609 0.05959 0.06337 0.07137 0.08457 0.08751 0.09213 0.09513 0.11172 0.11589 0.12362 0.13054 0.13598 0.14527 0.15563 0.16031 0.16784 0.17691 0.19875 0.20200 0.21021 0.22018 0.23758 0.24014 0.25821 0.26341 0.27243 0.29137 0.29917 0.30631 0.31072 0.31735 0.32672 0.33684 0.34555 0.35038 0.35506 0.35958 0.36188 0.36765 0.36795 0.38299 0.38784 0.38988 0.40590 0.41071 0.41504 0.42313 0.42695 0.43771 0.44805 0.45142 0.45981 0.46724 0.47786 0.48961 0.49341 0.50135 0.50680 0.51471 0.52849 0.53482 0.55281 0.55989 0.56789 0.58375 0.59401 0.61399 0.61608 0.65147 0.65986 0.67815 0.68841 0.73338 0.74547 0.79013 0.80659 0.83543 0.88735 0.91768 0.93470 0.94575 0.95833 0.97321 0.98508 1.00467 1.01765 1.05401 1.07985 1.12146 1.12474 1.14062 1.16236 1.19993 1.22937 1.28211 1.34039 1.44743 1.45031 1.48247 6.94070 7.04480 7.19604 22.27318 22.44229 22.50388 22.54880 22.55953 22.61742 22.62245 22.66969 22.67351 22.74593 22.77193 31.46149 31.55539 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 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 -14.01615 -13.98898 -10.06368 -9.98133 -9.95557 -9.94135 -9.94005 -9.93566 -9.92534 -9.92369 -9.92362 -9.92337 -9.91901 -0.89194 -0.81806 -0.81026 -0.78368 -0.74680 -0.73793 -0.73162 -0.70606 -0.68883 -0.63105 -0.62328 -0.56479 -0.55623 -0.55053 -0.49452 -0.47498 -0.46235 -0.44979 -0.42563 -0.41319 -0.40792 -0.40212 -0.39749 -0.38418 -0.37755 -0.37061 -0.36066 -0.35692 -0.32813 -0.32226 -0.31446 -0.28307 -0.27863 -0.27754 -0.26936 -0.25702 -0.25132 -0.23941 -0.23829 -0.22137 -0.21400 -0.19287 -0.11875 -0.10846 -0.08206 -0.07001 -0.04261 -0.02815 0.01735 0.02638 0.03340 0.04245 0.05609 0.05959 0.06337 0.07137 0.08457 0.08751 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-0.13476 -0.00893 0.01278 -0.00892 0.01005 0.00160 -0.03995 0.00904 0.00091 0.01186 -0.01043 0.01134 -0.05286 -0.00874 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.22065 0.76576 1.27818 1.34153 1.00607 0.46644 0.51466 0.24881 0.02176 0.02227 0.01698 1.21981 0.76242 1.38718 0.85930 1.37198 0.51065 0.13338 0.52490 0.02781 0.01358 0.02339 1.22029 0.76472 1.20154 1.35295 1.07517 0.40611 0.50998 0.29442 0.01887 0.02322 0.01918 1.15972 0.83026 0.88392 0.76577 0.93116 1.16702 0.83482 -0.11096 0.26834 0.27814 1.15927 0.83124 0.82796 0.76356 1.18429 0.91226 0.98943 0.53244 0.18292 0.22812 1.17442 0.81388 0.75656 0.41504 0.92658 0.88366 0.75958 -0.14351 -0.16789 0.20881 1.17434 0.81382 0.75872 0.40848 0.93264 0.91445 0.76678 -0.13887 -0.26439 0.20854 1.17439 0.81391 0.75768 0.38613 0.85438 0.89741 0.80718 -0.19380 0.06718 0.21053 1.17437 0.81386 0.75299 0.60015 0.91711 0.97011 0.72716 0.00340 0.24408 0.22052 1.17436 0.81383 0.76581 0.39959 0.87823 0.92038 0.78990 0.05985 0.06146 0.21214 1.17428 0.81417 0.72519 0.68845 0.90336 0.80054 0.94187 0.16948 0.08334 0.22000 1.17438 0.81403 0.75312 0.55655 0.91133 0.94354 0.75909 0.05544 0.18362 0.24444 1.17506 0.81358 0.71817 1.16683 0.82618 0.76827 0.71534 0.21808 0.27092 0.26292 1.17440 0.81399 0.75775 0.54724 0.91577 0.94780 0.74353 0.00872 0.17637 0.22444 1.17442 0.81412 0.75596 0.54343 0.94398 0.91157 0.74401 0.13507 -0.02011 0.23968 1.17442 0.81414 0.75623 0.54445 0.93792 0.91566 0.74806 0.07804 0.00958 0.24335 0.50466 0.17865 0.51114 0.25919 0.50995 0.23727 0.51453 0.24249 0.51134 0.22089 0.51530 0.25179 0.51487 0.24897 0.50133 0.21215 0.50049 0.21979 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 Br Br N N C C C C C C C C C C C H H H H H H H H H 0.096883 0.165582 0.113540 -0.008196 -0.611494 0.372872 0.425489 0.225002 -0.423750 -0.075543 -0.520697 -0.395546 -0.935357 -0.310021 -0.242127 -0.221846 0.316684 0.229671 0.252781 0.242981 0.267765 0.232910 0.236163 0.286524 0.279728 0.00000 8.60524410e-01 1.54284216e+00 1.11991079e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1872 3.9215 0.0285 4.4903 -111.3240 -111.8899 -123.1420 -10.5517 -0.4172 -1.5754 4.1280 3.5620 -7.6900 -10.5517 -0.4172 -1.5754 327.1423 138.3280 32.1086 78.4113 64.5321 19.1983 67.0692 48.6120 5.9418 3.9095 -4731.0241 -1989.8427 -655.8834 -413.0193 -130.8817 -419.5072 -63.1600 -111.4336 -57.2614 -1098.4213 -942.9508 -484.0848 -7.5017 -34.1200 -123.5054 0 -573.4638548 4.936E-9 4.383E-5 3.0690572,2.6482949,-5.7173521,-7.8449411,-0.3102143,-1.1713006 C01 [X(C11H9Br3N2)] 0.8605244 1.5428422 0.0111991 @ -0.000000547 0.000000653 0.000019706 -0.000024249 -0.000055454 0.000002711 -0.000017283 -0.000020298 -0.000010179 -0.000090216 0.000116929 -0.000016270 0.000078242 0.000086045 -0.000013878 -0.000077496 0.000060740 0.000005036 -0.000001845 0.000011745 -0.000004425 0.000159190 -0.000141593 0.000023003 0.000029569 -0.000019682 -0.000028631 0.000053324 -0.000043323 -0.000000369 -0.000047027 -0.000143073 0.000061458 -0.000024404 0.000015022 0.000003745 0.000000229 0.000088567 -0.000009168 -0.000013203 0.000007337 -0.000007134 0.000003332 -0.000027867 -0.000003300 0.000010942 0.000031194 -0.000004640 -0.000014837 0.000009907 0.000017079 0.000011048 0.000006255 -0.000013293 0.000011034 0.000011597 -0.000014407 0.000004751 -0.000002917 0.000003095 -0.000000424 0.000001563 -0.000005431 -0.000001548 0.000008509 -0.000003519 -0.000001639 0.000002339 -0.000005812 -0.000025198 0.000000075 0.000020393 -0.000021744 -0.000004271 -0.000015773 399.8430999999998 AuxInfo=1/0/N:15,16,12,14,9,11,7,6,10,8,13,1,2,3,5,4/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,16.2/rA:25BrBrBrN2NC3C3C3C3C3CC3CC3C3C3HHHHHHHHH/rB:;;;;;;s4s6;s6s7;s4s7;s5s6;s7;s1s2s3s8;s10;s12;s14s15;s9;s11;s11;s12;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000281003 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H9Br3N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 399.8430999999998 0 1 AuxInfo=1/0/N:15,16,12,14,9,11,7,6,10,8,13,1,2,3,5,4/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,16.2/rA:25BrBrBrN2NC3C3C3C3C3CC3CC3C3C3HHHHHHHHH/rB:;;;;;;s4s6;s6s7;s4s7;s5s6;s7;s1s2s3s8;s10;s12;s14s15;s9;s11;s11;s12;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4237.inp" -scrdir="/scratch/" chk=000281003-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 000281003 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 79 79 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 14.0030740 14.0030740 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 3 3 2 2 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| 0.000212 0.000056 0.039538 0.009526 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.360526e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 935.3683160210 181 405 181 55 55 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 0 399.8430999999998 AuxInfo=1/0/N:15,16,12,14,9,11,7,6,10,8,13,1,2,3,5,4/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,16.2/rA:25BrBrBrN2NC3C3C3C3C3CC3CC3C3C3HHHHHHHHH/rB:;;;;;;s4s6;s6s7;s4s7;s5s6;s7;s1s2s3s8;s10;s12;s14s15;s9;s11;s11;s12;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.257880 0.000000 3.328549 3.247852 0.000000 3.864017 2.956471 3.975598 0.000000 4.608029 6.540012 4.781998 4.919295 0.000000 3.524041 4.381573 3.455027 2.457222 2.491662 0.000000 5.420766 5.386887 5.484220 2.460365 4.203665 2.473319 0.000000 2.956378 2.977019 2.967737 1.341269 3.853820 1.457714 2.808982 0.000000 4.752638 5.375343 4.741160 2.809774 2.794040 1.399496 1.427562 2.429678 0.000000 5.003241 4.287394 5.120490 1.379533 5.078519 2.830017 1.445176 2.362422 2.450446 0.000000 3.558416 5.172294 3.335074 3.885372 1.475700 1.534399 3.855301 2.659308 2.516946 4.363741 0.000000 6.788178 6.704972 6.863334 3.749941 5.085018 3.800865 1.431536 4.238535 2.522372 2.479919 5.037745 0.000000 2.055625 2.008531 2.040815 2.418956 4.570633 2.633730 4.343045 1.537475 3.871561 3.721438 3.187113 5.769880 0.000000 6.115547 4.889324 6.278445 2.421357 6.468735 4.260988 2.489673 3.657642 3.767692 1.431061 5.794777 2.854770 4.831030 0.000000 7.610904 7.075357 7.729778 4.215132 6.440779 4.923962 2.451429 5.041459 3.782153 2.835730 6.282210 1.397682 6.506381 2.457895 0.000000 7.319142 6.284471 7.476427 3.695114 7.036696 5.110001 2.845368 4.808027 4.271019 2.446371 6.602162 2.459368 6.110632 1.397029 1.433484 0.000000 5.429028 6.391011 5.391534 3.904956 2.338438 2.129271 2.205931 3.416629 1.095968 3.462872 2.639672 2.805794 4.754404 4.684361 4.192193 4.964226 0.000000 2.707498 4.823998 3.001447 4.139138 2.167949 2.177418 4.611272 2.822166 3.384352 4.876552 1.108112 5.880144 2.830321 6.282850 7.053763 7.226286 3.632623 0.000000 4.209260 5.402666 3.000388 4.314724 2.095812 2.152952 4.329930 3.113853 3.046163 4.816340 1.107064 5.471862 3.493414 6.218902 6.703597 7.023520 3.113173 1.767151 0.000000 7.330187 7.573834 7.374016 4.640793 4.903026 4.164841 2.187410 4.904137 2.771387 3.471887 5.152758 1.096249 6.436999 3.951019 2.171988 3.457661 2.606771 6.083967 5.559507 0.000000 6.166324 4.459224 6.356597 2.624408 7.209718 4.864199 3.468188 3.963800 4.621245 2.171851 6.381288 3.948609 4.851724 1.094172 3.464567 2.185873 5.611414 6.730539 6.782266 5.044824 0.000000 8.660572 8.158595 8.779516 5.310370 7.214293 5.909301 3.446721 6.117879 4.681279 3.931080 7.198031 2.165052 7.594596 3.440963 1.095482 2.189448 4.916715 8.015118 7.602655 2.505276 4.363153 0.000000 8.207949 6.932870 8.386082 4.582214 8.129515 6.178844 3.940541 5.779049 5.366332 3.442598 7.682078 3.442700 6.995033 2.164152 2.190300 1.095315 6.044643 8.278923 8.091588 4.352085 2.528560 2.508330 0.000000 5.271316 7.273945 5.141784 5.823676 1.022253 3.368005 5.099705 4.703414 3.683052 6.008614 2.112557 5.908025 5.275406 7.401589 7.287385 7.943069 3.104351 2.662104 2.311584 5.620612 8.146618 8.013161 9.037325 0.000000 4.496572 6.751626 5.351882 5.125008 1.024478 2.882314 4.400295 4.130396 3.104380 5.254381 2.113825 5.224535 4.830578 6.597428 6.542012 7.137925 2.679778 2.474163 2.979586 5.038326 7.332137 7.291621 8.211066 1.700007 0.000000 C11H9Br3N2 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 0 399.8430999999998 AuxInfo=1/0/N:15,16,12,14,9,11,7,6,10,8,13,1,2,3,5,4/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,16.2/rA:25BrBrBrN2NC3C3C3C3C3CC3CC3C3C3HHHHHHHHH/rB:;;;;;;s4s6;s6s7;s4s7;s5s6;s7;s1s2s3s8;s10;s12;s14s15;s9;s11;s11;s12;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.3522390 0.1872997 0.1555770 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= 6216 NPrTT= 30453 LenC2= 5911 LenP2D= 19960. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 6.78D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 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= 178 178 179 179 179 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -573.261020880116 -572.472026621665 0.788994258452 -573.286213979417 -0.814187357753 -573.436593837222 -0.150379857805 -573.446582537961 -0.009988700739 -573.462132978060 -0.015550440099 -573.463700551852 -0.001567573792 -573.463802050985 -0.000101499132 -573.463831119950 -0.000029068965 -573.463832470400 -0.000001350450 -573.463832628362 -0.000000157962 -573.463832705875 -0.000000077513 -573.463832721580 -0.000000015704 -573.463832726431 -0.000000004852 -573.463832726763 -0.000000000332 -573.463832726825 -0.000000000062 -573.463832726824 0.000000000001 -573.463832727 17 5.440350708422e+02 -3.188364567711e+03 1.135497348121e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=138788696. IVT= 119347 IEndB= 119347 NGot= 402653184 MDV= 266878682 LenX= 266878682 LenY= 266845480 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= 16471 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= 402652749 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=138677043. 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= 16471 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= 8.88D-15 1.28D-09 XBig12= 7.20D+02 1.72D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.88D-15 1.28D-09 XBig12= 1.69D+02 2.24D+00. 75 vectors produced by pass 2 Test12= 8.88D-15 1.28D-09 XBig12= 8.63D-01 1.34D-01. 75 vectors produced by pass 3 Test12= 8.88D-15 1.28D-09 XBig12= 6.91D-04 3.27D-03. 64 vectors produced by pass 4 Test12= 8.88D-15 1.28D-09 XBig12= 2.35D-07 4.00D-05. 11 vectors produced by pass 5 Test12= 8.88D-15 1.28D-09 XBig12= 2.57D-11 4.00D-07. 3 vectors produced by pass 6 Test12= 8.88D-15 1.28D-09 XBig12= 3.16D-15 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 378 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.038 23.259 202.221 -1.820 -3.035 124.187 506.381 61.801 417.915 -5.204 -10.908 231.189 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1495.900S 2018-03-24T04:57:59.000+01:00 -14.01615 -13.98897 -10.06367 -9.98133 -9.95556 -9.94135 -9.94004 -9.93566 -9.92534 -9.92368 -9.92362 -9.92338 -9.91900 -0.89194 -0.81806 -0.81026 -0.78368 -0.74680 -0.73793 -0.73162 -0.70606 -0.68883 -0.63105 -0.62328 -0.56479 -0.55623 -0.55053 -0.49452 -0.47498 -0.46235 -0.44979 -0.42563 -0.41318 -0.40792 -0.40212 -0.39748 -0.38418 -0.37755 -0.37061 -0.36066 -0.35692 -0.32813 -0.32226 -0.31446 -0.28307 -0.27863 -0.27754 -0.26936 -0.25702 -0.25132 -0.23940 -0.23829 -0.22137 -0.21401 -0.19286 -0.11875 -0.10846 -0.08206 -0.07001 -0.04261 -0.02815 0.01734 0.02638 0.03338 0.04243 0.05608 0.05955 0.06336 0.07139 0.08456 0.08750 0.09215 0.09513 0.11172 0.11589 0.12362 0.13054 0.13598 0.14529 0.15563 0.16031 0.16784 0.17691 0.19875 0.20200 0.21024 0.22018 0.23758 0.24013 0.25821 0.26342 0.27244 0.29138 0.29918 0.30632 0.31069 0.31734 0.32673 0.33683 0.34556 0.35040 0.35507 0.35957 0.36189 0.36765 0.36795 0.38300 0.38784 0.38989 0.40591 0.41072 0.41504 0.42314 0.42697 0.43771 0.44805 0.45143 0.45983 0.46729 0.47791 0.48964 0.49344 0.50133 0.50683 0.51472 0.52850 0.53483 0.55281 0.55992 0.56788 0.58378 0.59401 0.61401 0.61609 0.65148 0.65983 0.67816 0.68837 0.73337 0.74549 0.79012 0.80662 0.83544 0.88736 0.91768 0.93471 0.94575 0.95834 0.97319 0.98505 1.00467 1.01763 1.05400 1.07990 1.12147 1.12472 1.14064 1.16239 1.19992 1.22936 1.28212 1.34038 1.44743 1.45031 1.48247 6.94068 7.04476 7.19600 22.27318 22.44229 22.50388 22.54881 22.55953 22.61742 22.62245 22.66969 22.67351 22.74593 22.77193 31.46149 31.55539 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 Br Br N N C C C C C C C C C C C H H H H H H H H H 0.096833 0.165635 0.113479 -0.008193 -0.611477 0.372935 0.425474 0.224693 -0.423740 -0.075312 -0.520699 -0.395556 -0.935228 -0.310034 -0.242182 -0.221884 0.316733 0.229660 0.252778 0.242964 0.267774 0.232926 0.236177 0.286518 0.279725 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 Br Br N N C C C C C C C C C C C 0.096833 0.165635 0.113479 -0.008193 -0.045234 0.372935 0.425474 0.224693 -0.107006 -0.075312 -0.038261 -0.152592 -0.935228 -0.042260 -0.009257 0.014293 0.00000 -1.21775875e+00 1.27783761e+00 6.46577991e-02 2.70037711e+02 2.32591778e+01 2.02220693e+02 -1.81980628e+00 -3.03473081e+00 1.24187459e+02 -7.5205 -1.7966 -0.0006 -0.0006 -0.0004 4.7002 31.9175 51.6752 63.7139 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 31.8992 51.6746 63.6907 91.9090 124.1113 131.6668 138.2462 163.1655 167.0026 187.3366 203.6096 226.6064 240.2236 274.9821 316.4475 352.4813 420.9443 454.5389 486.8106 507.6956 519.2579 537.6232 588.4946 607.9150 630.9294 678.9563 684.8978 729.6587 749.1785 773.4654 797.7208 837.9320 884.3097 894.9826 924.9814 965.9638 991.5187 1000.0136 1014.0755 1041.7413 1099.6703 1130.3839 1145.9329 1165.5791 1175.0510 1219.9320 1256.0570 1291.9783 1307.4758 1347.4152 1358.5432 1396.7066 1422.5571 1444.3339 1464.2846 1481.5041 1547.5198 1587.5473 1623.3593 1645.8872 2971.5738 3024.1436 3127.8979 3136.6329 3141.6666 3158.2805 3173.5240 3474.0885 3603.5747 8.9562 5.8784 3.8179 16.1654 6.7038 11.7199 4.8198 16.9727 10.1615 4.1957 7.8918 2.1318 2.7753 3.0734 4.3184 4.3732 3.8746 5.1112 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