Gaussian 09 GINC-KIMIK2032 CBGUSER 000259239 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.0592999999998 0 1 AuxInfo=1/0/N:16,17,12,14,11,10,18,6,8,5,7,15,13,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:26BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s7;s5;s6;s4s10;s8;s1s11s13;s12;s14s16;s3s4;s10;s11;s12;s14;s16;s17;s4;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28572.inp" -scrdir="/scratch/" chk=000259239.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259239 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 79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R27 R28 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 14 14 16 16 17 18 15 9 18 13 18 25 6 7 11 8 12 9 10 9 14 13 19 15 20 16 21 15 17 22 17 23 24 26 1.9027 1.2009 1.2109 1.4205 1.4177 1.0284 1.4759 1.4311 1.3824 1.43 1.3828 1.517 1.3734 1.5023 1.3804 1.4256 1.1006 1.4051 1.0902 1.412 1.0869 1.4048 1.412 1.0909 1.3916 1.0909 1.0893 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 13 13 18 6 6 7 5 5 8 5 5 9 6 6 9 2 2 7 7 7 13 5 5 15 6 6 16 4 4 10 8 8 17 1 1 11 12 12 17 14 14 16 3 3 4 4 4 4 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 17 17 17 18 18 18 18 25 25 7 11 11 8 12 12 9 10 10 9 14 14 7 8 8 13 19 19 15 20 20 16 21 21 10 15 15 17 22 22 11 13 13 17 23 23 16 24 24 4 26 26 125.4961 117.3922 117.1116 108.6895 130.9743 120.3362 108.434 131.0026 120.5634 108.8876 122.247 128.8654 109.5317 121.0956 129.3727 127.3788 128.1641 104.4571 117.8599 121.364 120.776 117.5565 121.6331 120.8104 118.1248 121.532 120.3432 122.5778 118.105 119.3172 118.2166 120.9722 120.8112 119.6655 117.6513 122.6832 121.2765 118.8968 119.8266 120.7231 119.1995 120.0774 123.315 124.3644 112.3206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 D67 D68 18 18 25 25 13 13 25 25 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 8 8 5 5 10 10 5 5 9 9 6 6 14 14 6 6 9 9 7 7 19 19 5 5 20 20 6 6 21 21 4 4 10 10 8 8 22 22 12 12 23 23 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 13 13 13 13 18 18 18 18 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 10 15 10 15 3 26 3 26 8 12 8 12 9 10 9 10 15 20 15 20 9 14 9 14 16 21 16 21 2 8 2 8 13 19 13 19 2 7 2 7 17 22 17 22 4 15 4 15 1 13 1 13 17 23 17 23 1 11 1 11 16 24 16 24 14 24 14 24 -0.0138 179.9884 179.9925 -0.0053 0.0005 -179.9973 179.9942 -0.0035 0.0018 -179.9907 179.9967 0.0041 -0.0126 179.9908 179.9919 -0.0047 -179.9914 0.0064 0.003 -179.9992 0.0099 -179.9915 -179.9967 0.002 179.991 -0.0067 -0.0008 -179.9985 179.9919 0.0179 -0.0119 -179.9858 0.002 179.9978 -179.9938 0.002 -179.9906 -0.0169 0.0109 179.9846 -0.0016 -179.9989 179.9968 -0.0006 -179.9957 0.0021 0.0085 -179.9937 -179.9988 0.0012 0.0033 -179.9967 -0.0007 -179.9988 179.997 -0.001 -0.0059 179.9941 179.9962 -0.0038 0.0001 -179.9993 179.9974 -0.0019 0.0011 -179.9996 179.9991 -0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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 26 26 26 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= 7626 NPrTT= 39447 LenC2= 6881 LenP2D= 23263. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 1.92D-04 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00649 0.01223 0.01421 0.01439 0.01450 0.01457 0.01462 0.01601 0.01679 0.01723 0.01748 0.01808 0.01967 0.02014 0.02023 0.02069 0.02076 0.02124 0.02131 0.02182 0.02187 0.02202 0.02210 0.13826 0.15952 0.16000 0.16000 0.16000 0.16000 0.16004 0.16122 0.18405 0.21995 0.22016 0.22596 0.23054 0.23491 0.24197 0.24438 0.24696 0.24974 0.25000 0.25004 0.27592 0.28222 0.30827 0.33077 0.33652 0.34325 0.34707 0.34719 0.34770 0.34900 0.35172 0.36295 0.36840 0.39063 0.39964 0.41173 0.41383 0.43016 0.43142 0.43644 0.45700 0.46844 0.47300 0.47617 0.48907 0.50287 0.54569 0.82035 1.01515 RFO step: Lambda=-1.85353002D-06. 1 2 3 0.00147343 0.00000408 0.00000000 0.00000371 0.00000264 0.00000264 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 R27 R28 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 A44 A45 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 D61 D62 D63 D64 D65 D66 D67 D68 3.72422 2.38181 2.37710 2.67298 2.63565 1.93968 2.80691 2.69376 2.65381 2.69822 2.65602 2.85354 2.64092 2.84394 2.65112 2.70212 2.06472 2.66841 2.06622 2.68479 2.07015 2.69854 2.68126 2.06908 2.67685 2.07049 2.06931 2.10429 2.24438 2.01513 2.02367 1.90013 2.29497 2.08808 1.88894 2.29721 2.09703 1.89714 2.14021 2.24583 1.90480 2.12285 2.25553 2.22358 2.22584 1.83376 2.06958 2.12632 2.08729 2.05875 2.13086 2.09358 2.06656 2.12121 2.09542 2.13531 2.08657 2.06130 2.06394 2.09887 2.12038 2.04732 2.08741 2.14846 2.11565 2.08386 2.08367 2.10034 2.09461 2.08823 2.20554 2.14312 1.93452 -0.00005 3.14152 -3.14158 -0.00002 -0.00048 -3.14110 3.14106 0.00044 0.00000 -3.14130 3.14130 0.00001 -0.00059 3.14125 3.14125 -0.00010 -3.14125 0.00023 0.00004 3.14152 0.00060 -3.14121 -3.14125 0.00013 3.14122 -0.00025 -0.00005 -3.14152 3.13992 0.00092 -0.00193 -3.14093 0.00009 3.14153 -3.14121 0.00023 -3.13992 -0.00092 0.00190 3.14090 -0.00012 -3.14155 3.14122 -0.00022 3.14155 -0.00002 0.00010 -3.14146 3.14155 0.00003 0.00007 -3.14145 -0.00004 -3.14155 3.14143 -0.00009 0.00006 3.14157 -3.14156 -0.00004 0.00003 -3.14152 3.14146 -0.00009 0.00005 -3.14158 3.14157 -0.00007 0.00004 -0.00058 -0.00019 0.00017 0.00014 -0.00003 0.00007 0.00017 -0.00007 0.00020 0.00002 0.00012 -0.00008 0.00004 0.00003 0.00021 -0.00003 0.00022 -0.00001 0.00014 0.00001 -0.00020 0.00012 0.00002 -0.00001 0.00002 0.00002 -0.00009 0.00004 -0.00012 0.00008 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00007 0.00006 0.00002 -0.00006 0.00004 -0.00001 0.00001 0.00000 0.00004 -0.00006 0.00002 0.00006 -0.00007 0.00001 0.00000 -0.00001 0.00002 0.00031 -0.00036 0.00005 0.00003 -0.00006 0.00002 0.00013 -0.00006 -0.00008 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00004 0.00017 -0.00004 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00005 -0.00005 0.00006 -0.00004 -0.00001 0.00000 -0.00003 -0.00002 -0.00005 0.00005 -0.00006 0.00004 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00023 -0.00026 -0.00022 0.00035 -0.00004 0.00004 -0.00005 0.00014 0.00005 0.00013 0.00062 0.00017 0.00057 0.00009 -0.00006 0.00000 0.00028 0.00011 0.00028 0.00011 -0.00022 0.00031 0.00007 0.00007 0.00006 0.00007 0.00030 0.00027 0.00017 -0.00044 0.00009 0.00002 -0.00011 0.00004 -0.00006 0.00002 0.00010 -0.00005 -0.00005 0.00010 -0.00005 -0.00005 0.00008 0.00025 -0.00033 0.00002 0.00001 -0.00003 0.00021 0.00001 -0.00022 0.00006 0.00005 -0.00012 0.00024 -0.00046 0.00023 0.00009 0.00024 -0.00033 0.00034 -0.00004 -0.00030 -0.00007 -0.00012 0.00020 -0.00005 -0.00020 0.00024 0.00016 0.00077 -0.00093 -0.00001 0.00000 -0.00001 0.00000 0.00010 -0.00009 0.00010 -0.00009 0.00000 -0.00006 0.00006 0.00000 0.00011 0.00007 0.00007 0.00002 -0.00007 -0.00004 -0.00001 0.00002 -0.00012 -0.00007 -0.00007 -0.00003 0.00007 0.00005 0.00001 -0.00001 0.00032 -0.00018 0.00037 -0.00013 -0.00002 0.00001 -0.00007 -0.00005 -0.00032 0.00018 -0.00037 0.00013 0.00002 -0.00001 0.00007 0.00004 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00029 -0.00051 -0.00009 0.00058 0.00001 -0.00001 0.00013 0.00046 -0.00036 0.00044 -0.00018 -0.00027 -0.00046 -0.00052 -0.00012 0.00046 -0.00003 0.00016 -0.00016 -0.00002 -0.00014 0.00007 -0.00009 -0.00005 -0.00021 -0.00003 -0.00005 -0.00061 -0.00074 -0.00051 0.00125 -0.00013 -0.00003 0.00016 -0.00007 -0.00001 0.00008 -0.00008 -0.00021 0.00029 -0.00003 -0.00019 0.00022 -0.00009 -0.00019 0.00031 0.00016 -0.00036 0.00020 0.00009 -0.00046 0.00037 -0.00007 -0.00015 0.00023 0.00021 -0.00016 -0.00005 0.00005 -0.00052 0.00048 -0.00009 0.00023 -0.00014 0.00006 0.00031 -0.00037 0.00008 0.00038 -0.00046 0.00028 -0.00072 0.00045 0.00004 0.00015 -0.00013 -0.00002 0.00195 -0.00195 0.00212 -0.00177 0.00001 -0.00110 0.00108 -0.00003 0.00221 0.00131 0.00129 0.00039 -0.00131 -0.00088 -0.00015 0.00028 -0.00224 -0.00146 -0.00128 -0.00050 0.00142 0.00094 0.00019 -0.00028 0.00631 -0.00346 0.00728 -0.00249 -0.00034 0.00021 -0.00143 -0.00088 -0.00631 0.00348 -0.00717 0.00262 0.00044 -0.00014 0.00140 0.00082 0.00017 0.00006 -0.00037 -0.00048 0.00016 -0.00012 -0.00027 -0.00055 0.00014 -0.00014 0.00061 0.00033 -0.00022 0.00007 -0.00012 0.00017 -0.00010 -0.00026 0.00049 0.00033 -0.00019 -0.00003 0.00009 0.00025 0.00019 -0.00074 -0.00035 0.00036 0.00036 -0.00005 0.00016 0.00041 -0.00022 0.00049 -0.00005 0.00035 -0.00029 0.00005 -0.00003 0.00040 -0.00003 0.00043 -0.00006 0.00026 -0.00003 -0.00016 0.00023 0.00003 -0.00014 0.00002 0.00002 -0.00031 -0.00046 -0.00034 0.00081 -0.00004 -0.00002 0.00005 -0.00003 -0.00007 0.00010 0.00002 -0.00026 0.00024 0.00007 -0.00024 0.00017 -0.00003 0.00003 -0.00003 0.00018 -0.00035 0.00017 0.00030 -0.00045 0.00015 -0.00001 -0.00010 0.00011 0.00045 -0.00062 0.00017 0.00013 -0.00028 0.00015 0.00025 0.00019 -0.00044 -0.00002 0.00019 -0.00017 0.00003 0.00018 -0.00021 0.00043 0.00004 -0.00048 0.00004 0.00015 -0.00014 -0.00003 0.00204 -0.00204 0.00222 -0.00186 0.00001 -0.00116 0.00113 -0.00003 0.00232 0.00138 0.00136 0.00041 -0.00138 -0.00092 -0.00016 0.00030 -0.00236 -0.00153 -0.00135 -0.00052 0.00149 0.00099 0.00020 -0.00030 0.00663 -0.00364 0.00766 -0.00262 -0.00035 0.00022 -0.00150 -0.00093 -0.00663 0.00366 -0.00754 0.00275 0.00046 -0.00015 0.00147 0.00086 0.00017 0.00006 -0.00039 -0.00050 0.00017 -0.00013 -0.00028 -0.00058 0.00015 -0.00015 0.00064 0.00035 -0.00023 0.00007 -0.00012 0.00018 -0.00011 -0.00027 0.00051 0.00035 -0.00020 -0.00003 0.00010 0.00026 3.72441 2.38107 2.37675 2.67335 2.63601 1.93963 2.80707 2.69417 2.65359 2.69871 2.65597 2.85389 2.64063 2.84399 2.65110 2.70253 2.06469 2.66885 2.06616 2.68505 2.07012 2.69839 2.68149 2.06911 2.67671 2.07052 2.06934 2.10397 2.24391 2.01479 2.02448 1.90009 2.29496 2.08814 1.88891 2.29714 2.09714 1.89717 2.13994 2.24607 1.90487 2.12262 2.25570 2.22355 2.22587 1.83374 2.06975 2.12597 2.08747 2.05905 2.13041 2.09373 2.06655 2.12111 2.09553 2.13576 2.08595 2.06147 2.06407 2.09859 2.12053 2.04757 2.08760 2.14802 2.11563 2.08405 2.08350 2.10037 2.09479 2.08802 2.20597 2.14316 1.93405 -0.00001 -3.14151 3.14146 -0.00004 0.00156 3.14005 -3.13991 -0.00142 0.00001 3.14073 -3.14075 -0.00003 0.00174 -3.14056 -3.14058 0.00031 3.14056 -0.00069 -0.00012 -3.14137 -0.00176 3.14045 3.14058 -0.00039 -3.14048 0.00074 0.00015 3.14137 -3.13663 -0.00272 0.00573 3.13963 -0.00027 -3.14143 3.14047 -0.00070 3.13663 0.00274 -0.00564 -3.13953 0.00035 3.14148 -3.14049 0.00065 -3.14146 0.00004 -0.00028 3.14122 -3.14147 -0.00010 -0.00021 3.14116 0.00011 3.14148 -3.14111 0.00026 -0.00017 -3.14154 3.14151 0.00014 -0.00008 3.14139 -3.14121 0.00026 -0.00015 3.14157 -3.14152 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000578 0.000089 0.009256 0.001473 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.606482e-06 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 R27 R28 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 14 14 16 16 17 18 15 9 18 13 18 25 6 7 11 8 12 9 10 9 14 13 19 15 20 16 21 15 17 22 17 23 24 26 1.9708 1.2604 1.2579 1.4145 1.3947 1.0264 1.4854 1.4255 1.4043 1.4278 1.4055 1.51 1.3975 1.5049 1.4029 1.4299 1.0926 1.4121 1.0934 1.4207 1.0955 1.428 1.4189 1.0949 1.4165 1.0957 1.095 1.1135 -DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 A44 A45 13 13 18 6 6 7 5 5 8 5 5 9 6 6 9 2 2 7 7 7 13 5 5 15 6 6 16 4 4 10 8 8 17 1 1 11 12 12 17 14 14 16 3 3 4 4 4 4 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 17 17 17 18 18 18 18 25 25 7 11 11 8 12 12 9 10 10 9 14 14 7 8 8 13 19 19 15 20 20 16 21 21 10 15 15 17 22 22 11 13 13 17 23 23 16 24 24 4 26 26 128.5933 115.4586 115.948 108.8693 131.4924 119.6383 108.2284 131.6204 120.1512 108.6984 122.6248 128.6768 109.137 121.6306 129.2325 127.4018 127.5311 105.0669 118.578 121.829 119.593 117.9578 122.089 119.9531 118.4049 121.5362 120.0589 122.3444 119.5519 118.1036 118.2549 120.2563 121.4888 117.3031 119.5995 123.0974 121.218 119.3964 119.3856 120.3404 120.0126 119.647 126.3682 122.7917 110.84 -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 = -0.0001|-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 = -0.0001|-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 = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 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 D61 D62 D63 D64 D65 D66 D67 18 18 25 25 13 13 25 25 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 8 8 5 5 10 10 5 5 9 9 6 6 14 14 6 6 9 9 7 7 19 19 5 5 20 20 6 6 21 21 4 4 10 10 8 8 22 22 12 12 23 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 13 13 13 13 18 18 18 18 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 10 15 10 15 3 26 3 26 8 12 8 12 9 10 9 10 15 20 15 20 9 14 9 14 16 21 16 21 2 8 2 8 13 19 13 19 2 7 2 7 17 22 17 22 4 15 4 15 1 13 1 13 17 23 17 23 1 11 1 11 16 24 16 24 14 24 14 -0.0027 -180.0042 180.0005 -0.001 -0.0273 180.0285 -180.0305 0.0253 -0.0002 180.0167 -180.0165 0.0004 -0.0335 -180.0198 -180.0195 -0.0058 180.0199 0.0133 0.0022 -180.0044 0.0341 180.0221 180.0195 0.0075 -180.0215 -0.0143 -0.003 180.0043 -180.0957 0.0525 -0.1105 180.0377 0.0051 -180.0035 180.0217 0.0131 180.0956 -0.0529 0.1087 -180.0397 -0.0067 180.0022 -180.0212 -0.0124 -180.0025 -0.001 0.0059 180.0074 -180.0026 0.0018 0.0039 180.0083 -0.0021 180.0022 -180.0093 -0.005 0.0034 -180.001 180.002 -0.0025 0.0015 180.0039 -180.0075 -0.005 0.0029 180.0005 -180.0014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 294.0592999999998 AuxInfo=1/0/N:16,17,12,14,11,10,18,6,8,5,7,15,13,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:26BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s7;s5;s6;s4s10;s8;s1s11s13;s12;s14s16;s3s4;s10;s11;s12;s14;s16;s17;s4;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.059333 0.000000 5.283428 4.921738 0.000000 2.988462 5.555405 2.315637 0.000000 4.148028 3.559407 5.221726 4.222136 0.000000 5.470951 3.558748 6.461854 5.676866 1.475944 0.000000 4.657334 2.440438 4.119449 3.719588 1.431123 2.362250 0.000000 6.500718 2.434933 6.354617 6.091584 2.357529 1.429956 2.386703 0.000000 6.155343 1.200940 4.989108 5.095938 2.398988 2.395450 1.517043 1.502319 0.000000 4.182208 3.110018 2.791813 2.496171 2.455944 3.674892 1.373366 3.735620 2.608115 0.000000 2.870706 4.815502 5.308101 3.735923 1.382399 2.601005 2.440818 3.714335 3.711535 2.862296 0.000000 6.050334 4.814579 7.776368 6.786443 2.601693 1.382837 3.719177 2.442946 3.706689 4.985121 3.289680 0.000000 2.841592 4.510018 2.911216 1.420479 2.803619 4.256450 2.397576 4.724494 3.861395 1.425608 2.465757 5.379950 0.000000 7.815251 3.122461 7.591637 7.461859 3.671205 2.447246 3.745806 1.380356 2.606404 5.068623 4.978886 2.846038 6.102799 0.000000 1.902652 5.168354 4.300952 2.423123 2.383849 3.817271 2.755294 4.685509 4.253568 2.442793 1.405149 4.667868 1.404848 6.035833 0.000000 7.461061 5.181779 8.824614 8.051852 3.829748 2.397297 4.705283 2.775622 4.260826 6.052422 4.676820 1.412048 6.632763 2.436759 6.033016 0.000000 8.227113 4.507837 8.749472 8.342673 4.240431 2.786537 4.719818 2.396255 3.846073 6.090270 5.360929 2.443498 6.935769 1.411965 6.603313 1.391579 0.000000 4.370126 5.687926 1.210935 1.417731 5.215228 6.593674 4.380500 6.744971 5.523325 3.011660 4.982071 7.816921 2.523173 8.063071 3.764367 8.990793 9.100267 0.000000 5.043510 2.967789 2.082316 2.765081 3.459256 4.520306 2.161251 4.283039 2.908188 1.100636 3.962925 5.880280 2.202157 5.509355 3.446132 6.828261 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22.43022 22.49627 22.57048 22.59422 22.59925 22.62641 22.67198 22.70115 22.72274 22.74823 22.79125 22.81601 31.47862 41.49556 41.55095 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S 1.21316 0.79692 1.20930 1.10841 1.36061 0.37968 0.29073 0.54544 0.01590 0.01192 0.01904 1.13244 0.85918 0.97688 0.83779 1.34737 1.10434 0.95253 0.38354 0.18082 0.32775 1.13245 0.85926 0.97358 0.84296 1.28608 1.12226 1.00126 0.38096 0.24077 0.36591 1.15918 0.83108 0.82536 0.75296 0.96104 0.99776 1.15036 0.11948 0.16074 0.48624 1.17430 0.81370 0.75393 0.43602 0.91666 0.93163 0.77984 -0.08778 -0.23562 0.21569 1.17432 0.81370 0.75572 0.42824 0.91730 0.93528 0.76804 -0.10885 -0.18071 0.21399 1.17431 0.81363 0.74804 0.49426 0.93632 0.90766 0.78089 -0.08720 -0.24583 0.23718 1.17430 0.81370 0.75115 0.45625 0.93085 0.91067 0.78853 -0.03591 -0.23340 0.23372 1.17452 0.81360 0.79180 0.30303 0.93378 0.88793 0.69258 0.42920 0.10628 0.16075 1.17431 0.81385 0.74869 0.62390 0.93324 0.95959 0.74478 0.10062 0.23367 0.20228 1.17429 0.81395 0.74826 0.53896 0.90336 0.96175 0.78394 0.10602 0.15654 0.21247 1.17432 0.81401 0.74990 0.54630 0.92280 0.95078 0.76755 0.04830 0.19244 0.23672 1.17434 0.81399 0.76137 0.28503 0.82359 0.93876 0.82648 -0.08637 -0.44069 0.18158 1.17436 0.81395 0.75444 0.57375 0.93088 0.96206 0.73308 0.06064 0.20960 0.21174 1.17439 0.81388 0.73493 0.76878 0.89429 0.82240 0.85851 0.26852 -0.04828 0.29461 1.17441 0.81408 0.75912 0.51414 0.93144 0.93771 0.74054 0.06992 0.04827 0.23454 1.17438 0.81412 0.75575 0.51676 0.94468 0.91774 0.75865 0.14580 -0.03679 0.24150 1.17452 0.81422 0.80011 0.36844 0.95356 0.83856 0.73361 0.13140 0.09415 0.15708 0.49513 0.14981 0.51385 0.22151 0.51948 0.22994 0.51459 0.20520 0.51753 0.24736 0.51768 0.24241 0.48496 0.22109 0.51447 0.29899 0.3930 5.3309 0.0013 5.3454 -83.7412 -120.5127 -115.3663 -6.4400 -0.0034 -0.0012 22.7989 -13.9727 -8.8262 -6.4400 -0.0034 -0.0012 60.7693 -26.4140 -0.0012 62.9237 13.0227 0.0315 20.6707 -36.4482 0.0078 0.0009 -4520.3473 -2124.0863 -128.0112 81.6134 0.0267 213.3187 -0.0743 0.1121 -0.0560 -1281.4799 -1012.0990 -373.4434 -0.0106 0.0340 90.6870 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 0 294.0592999999998 AuxInfo=1/0/N:16,17,12,14,11,10,18,6,8,5,7,15,13,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:26BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s7;s5;s6;s4s10;s8;s1s11s13;s12;s14s16;s3s4;s10;s11;s12;s14;s16;s17;s4;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.188445 0.000000 5.493373 5.050941 0.000000 3.136510 5.581524 2.368176 0.000000 4.218678 3.605070 5.388283 4.264036 0.000000 5.538429 3.609369 6.636538 5.726195 1.485351 0.000000 4.741938 2.486128 4.285757 3.744245 1.425478 2.368078 0.000000 6.576425 2.482850 6.518281 6.125797 2.360469 1.427839 2.393013 0.000000 6.230456 1.260398 5.137206 5.106019 2.385853 2.390078 1.510026 1.504948 0.000000 4.278524 3.150215 2.935734 2.491899 2.476505 3.706940 1.397513 3.764487 2.621213 0.000000 2.903591 4.874172 5.457926 3.770358 1.404336 2.634838 2.446236 3.740614 3.715975 2.873735 0.000000 6.122090 4.881278 7.977142 6.867242 2.637221 1.405504 3.748562 2.455639 3.722420 5.041628 3.349277 0.000000 2.950133 4.559526 3.024387 1.414482 2.850571 4.312164 2.430937 4.769902 3.883123 1.429902 2.497066 5.463332 0.000000 7.913002 3.161274 7.763511 7.515124 3.700700 2.471425 3.772392 1.402915 2.627492 5.115142 5.033797 2.869621 6.169363 0.000000 1.970772 5.223818 4.435190 2.456102 2.413594 3.856680 2.771286 4.717390 4.264065 2.451038 1.412063 4.733591 1.428008 6.093673 0.000000 7.541912 5.247420 9.026830 8.134414 3.870660 2.427698 4.741080 2.798567 4.286444 6.114182 4.743600 1.420732 6.720387 2.459721 6.105235 0.000000 8.328644 4.556651 8.940029 8.417879 4.285052 2.823620 4.756765 2.421977 3.872209 6.150236 5.434175 2.472079 7.021180 1.418864 6.679375 1.416528 0.000000 4.484249 5.756389 1.257909 1.394725 5.275555 6.665015 4.444075 6.814227 5.580824 3.051784 5.019828 7.912773 2.531256 8.149329 3.791147 9.092487 9.200585 0.000000 5.136710 3.001040 2.213104 2.737209 3.471610 4.546138 2.181142 4.310776 2.928129 1.092602 3.966337 5.929549 2.186653 5.552096 3.444395 6.883870 6.732610 2.756758 0.000000 2.972724 5.791056 6.485613 4.631051 2.190685 2.975099 3.453315 4.297642 4.576153 3.966830 1.093396 3.216444 3.477164 5.445660 2.175131 4.632062 5.571336 5.950711 5.059398 0.000000 5.694553 5.793236 8.339512 6.942616 2.970298 2.187726 4.295964 3.459520 4.577165 5.445794 3.207635 1.095477 5.590953 3.964984 4.615147 2.185794 3.460246 8.111516 6.431261 2.722804 0.000000 8.737767 2.991075 7.940213 8.007551 4.528887 3.461289 4.302601 2.171392 2.914748 5.532769 5.911854 3.964419 6.733096 1.094909 6.850022 3.460243 2.198843 8.480156 5.771567 6.424013 5.059831 0.000000 8.164132 6.336682 10.055088 9.042995 4.795176 3.420786 5.774845 3.894169 5.380861 7.127691 5.495211 2.178783 7.635987 3.447108 6.894866 1.095658 2.174887 10.062097 7.936399 5.196312 2.507256 4.361716 0.000000 9.413664 5.310374 9.915020 9.486755 5.378632 3.918517 5.795467 3.419123 4.793781 7.179890 6.523723 3.457625 8.096615 2.183247 7.774408 2.177204 1.095034 10.231304 7.702038 6.623382 4.354496 2.538536 2.495817 0.000000 2.535865 6.519048 3.233321 1.026436 4.769853 6.255176 4.505084 6.831040 5.942435 3.380173 3.989761 7.269885 2.074255 8.233068 2.579381 8.605276 9.028675 2.061949 3.747242 4.665104 7.194496 8.806678 9.444178 10.114412 0.000000 4.776145 6.863591 2.083157 2.071299 6.255118 7.680828 5.516644 7.899367 6.689342 4.135399 5.841585 8.884173 3.428182 9.245927 4.513120 10.106416 10.270758 1.113541 3.866831 6.686017 9.005406 9.591894 11.050176 11.311518 2.243093 0.000000 0.5191992 0.1973126 0.1429768 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= 192 192 192 192 192 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7626 NPrTT= 39447 LenC2= 6859 LenP2D= 23115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 2.00D-04 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 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= 192 192 192 192 192 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -755.635591278190 -754.913827517458 0.721763760732 -755.474641402143 -0.560813884685 -755.797447903028 -0.322806500885 -755.898932164191 -0.101484261162 -755.914911468935 -0.015979304744 -755.918262516068 -0.003351047133 -755.919260162519 -0.000997646451 -755.919361876361 -0.000101713842 -755.919378271744 -0.000016395383 -755.919380342034 -0.000002070290 -755.919381453177 -0.000001111143 -755.919381508811 -0.000000055634 -755.919381521109 -0.000000012297 -755.919381521996 -0.000000000887 -755.919381522071 -0.000000000075 -755.919381522067 0.000000000004 -755.919381522 17 7.443052153469e+02 -4.037459401601e+03 1.396842702509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=194211746. IVT= 137393 IEndB= 137393 NGot= 939524096 MDV= 749193448 LenX= 749193448 LenY= 749154198 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.54620892e-01 2.09735097e+00 5.11427300e-04 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 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.009510054 0.025471443 0.000001138 -0.006711978 -0.088192090 -0.000018733 0.018868991 -0.066369379 -0.000016506 -0.008256728 -0.013535137 -0.000002735 0.007299622 -0.016556906 0.000001017 -0.010381083 -0.012270632 0.000001712 0.018631141 0.008949949 -0.000031280 -0.011146866 0.008393304 -0.000027704 0.002487969 0.083357461 0.000069446 -0.013429544 -0.012470756 -0.000005103 -0.002562560 0.011204611 0.000003149 0.005404622 0.008355403 0.000002263 -0.018059509 -0.009471652 0.000009062 0.010465679 -0.008417746 -0.000005181 0.008808130 -0.002221916 -0.000001485 0.003102422 0.015561493 0.000001870 0.009359469 -0.012672939 0.000001686 -0.008592586 0.065838797 0.000012052 0.001747334 0.007063405 0.000001814 -0.000441026 0.002782988 -0.000000487 -0.000744424 0.005746406 -0.000000171 0.000013650 -0.003014168 0.000000474 0.002975988 0.001746858 -0.000000593 0.004178648 -0.000261264 0.000001171 0.002443861 -0.002568934 -0.000000336 -0.005951169 0.003551401 0.000003460 0.088192090 0.018975253 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -755.933992966972 -755.934121087876 -0.000128120903 -755.934107451427 0.000013636449 -755.934123790412 -0.000016338985 -755.934124340025 -0.000000549613 -755.934124460307 -0.000000120282 -755.934124479030 -0.000000018723 -755.934124480855 -0.000000001824 -755.934124480988 -0.000000000134 -755.934124481030 -0.000000000042 -755.934124481030 0.000000000000 -755.934124481 11 7.434772249903e+02 -4.008857280764e+03 1.382938813575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=194211746. IVT= 137393 IEndB= 137393 NGot= 939524096 MDV= 749193448 LenX= 749193448 LenY= 749154198 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= 19503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 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 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S 1.21520 0.78989 1.22195 1.07599 1.36075 0.40890 0.29209 0.55370 0.01717 0.01177 0.01954 1.13256 0.85910 0.98120 0.86333 1.34854 1.06356 0.94411 0.40134 0.20668 0.34086 1.13255 0.85918 0.97722 0.86522 1.29655 1.07133 1.00076 0.41379 0.24129 0.37735 1.15916 0.83109 0.82731 0.73669 0.96815 1.00243 1.14970 0.11626 0.14756 0.47449 1.17432 0.81372 0.75311 0.45678 0.91063 0.92645 0.77703 -0.09482 -0.22512 0.21719 1.17434 0.81373 0.75408 0.45044 0.90857 0.93092 0.76740 -0.11415 -0.18128 0.21617 1.17432 0.81368 0.74788 0.49918 0.92815 0.90725 0.78249 -0.09278 -0.25650 0.23691 1.17432 0.81374 0.75002 0.47307 0.92285 0.90721 0.78767 -0.03772 -0.24075 0.23515 1.17460 0.81363 0.78937 0.34944 0.92477 0.87091 0.68027 0.43615 0.09159 0.17646 1.17433 0.81387 0.74995 0.62466 0.92294 0.95809 0.74273 0.12639 0.22785 0.20314 1.17433 0.81397 0.74943 0.54959 0.89522 0.95747 0.77858 0.08693 0.15528 0.21697 1.17436 0.81403 0.74990 0.55853 0.91380 0.94376 0.76201 0.04636 0.18972 0.23974 1.17435 0.81403 0.76088 0.30496 0.82525 0.92861 0.82579 -0.08489 -0.42039 0.18784 1.17439 0.81398 0.75494 0.58174 0.91966 0.95991 0.72804 0.06413 0.20393 0.21283 1.17450 0.81390 0.73732 0.76737 0.88028 0.79680 0.84841 0.25983 -0.03390 0.28798 1.17445 0.81411 0.75948 0.52617 0.92656 0.92873 0.73501 0.06643 0.04851 0.23805 1.17442 0.81415 0.75591 0.53022 0.94083 0.90815 0.75274 0.14007 -0.03157 0.24478 1.17455 0.81428 0.79722 0.37235 0.94170 0.83566 0.72857 0.14147 0.08898 0.16878 0.49896 0.14561 0.51167 0.22255 0.51535 0.23770 0.51198 0.20622 0.51497 0.25188 0.51464 0.24706 0.48670 0.20635 0.51083 0.31119 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 26 Br O O N C C C C C C C C C C C C C C H H H H H H H H 0.033030 -0.141268 -0.235238 -0.412857 0.290716 0.279772 0.259428 0.214439 -0.307212 -0.543951 -0.377773 -0.392206 0.683570 -0.413558 -0.532492 -0.217488 -0.229687 -0.063558 0.355431 0.265781 0.246943 0.281801 0.233146 0.238295 0.306955 0.177978 0.00000 3.84047798e-01 2.33111365e+00 1.96843347e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9762 5.9251 0.0005 6.0050 -84.9505 -122.5194 -116.0670 -8.0009 -0.0037 0.0025 22.8951 -14.6738 -8.2214 -8.0009 -0.0037 0.0025 83.8099 -21.7814 -0.0074 70.2740 23.7017 0.0439 21.2182 -36.9956 -0.0018 0.0039 -4673.8293 -2213.8769 -129.5509 29.5235 0.1710 197.7627 -0.0809 0.2008 -0.1018 -1349.1142 -1040.4236 -390.0632 -0.0185 0.0486 90.3076 0 -755.9341245 8.224E-9 1.602E-4 17.0219685,-10.909588,-6.1123806,-5.9485071,-0.0027782,0.0018378 C01 [X(C14H8Br1N1O2)] 0.3840478 2.3311137 0.0001968 @ -0.000064399 -0.000001040 -0.000001874 0.000041007 0.000576806 -0.000118219 -0.000149377 0.000145450 0.000039798 -0.000327747 0.000338769 0.000022475 -0.000026476 0.000261602 0.000005805 0.000057004 0.000186327 0.000008397 -0.000211583 -0.000206694 -0.000130629 -0.000014441 -0.000257128 -0.000127612 0.000029548 -0.000651026 0.000359229 0.000225272 -0.000011021 -0.000012818 0.000197224 -0.000119462 0.000009259 -0.000111473 0.000052162 0.000011532 0.000209966 0.000043054 0.000009752 -0.000011816 0.000010727 -0.000017049 -0.000395191 -0.000058025 0.000002278 0.000113309 -0.000036300 0.000001078 0.000058984 0.000062569 0.000006985 0.000085285 -0.000368836 -0.000103628 0.000047648 0.000007357 -0.000001356 0.000034278 -0.000027003 -0.000001708 -0.000017340 0.000004506 -0.000001993 -0.000032097 -0.000026174 -0.000000047 0.000033161 -0.000009828 -0.000002796 0.000027574 0.000028714 0.000002514 0.000101370 0.000027812 0.000005342 0.000100311 0.000026683 0.000035283 294.0592999999998 AuxInfo=1/0/N:16,17,12,14,11,10,18,6,8,5,7,15,13,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:26BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s7;s5;s6;s4s10;s8;s1s11s13;s12;s14s16;s3s4;s10;s11;s12;s14;s16;s17;s4;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000259239 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H8BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.0592999999998 0 1 AuxInfo=1/0/N:16,17,12,14,11,10,18,6,8,5,7,15,13,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:26BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s7;s5;s6;s4s10;s8;s1s11s13;s12;s14s16;s3s4;s10;s11;s12;s14;s16;s17;s4;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29020.inp" -scrdir="/scratch/" chk=000259239-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259239 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 79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000729 0.000169 0.004445 0.001424 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.073747e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1126.5071140864 197 459 197 61 61 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 26 26 26 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 0 294.0592999999998 AuxInfo=1/0/N:16,17,12,14,11,10,18,6,8,5,7,15,13,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:26BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s7;s5;s6;s4s10;s8;s1s11s13;s12;s14s16;s3s4;s10;s11;s12;s14;s16;s17;s4;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.188445 0.000000 5.493373 5.050941 0.000000 3.136510 5.581524 2.368176 0.000000 4.218678 3.605070 5.388283 4.264036 0.000000 5.538429 3.609369 6.636539 5.726196 1.485352 0.000000 4.741938 2.486128 4.285757 3.744246 1.425478 2.368078 0.000000 6.576425 2.482850 6.518281 6.125797 2.360469 1.427839 2.393013 0.000000 6.230455 1.260399 5.137206 5.106019 2.385852 2.390078 1.510025 1.504947 0.000000 4.278523 3.150215 2.935734 2.491899 2.476505 3.706940 1.397512 3.764486 2.621213 0.000000 2.903591 4.874172 5.457926 3.770358 1.404336 2.634839 2.446236 3.740614 3.715974 2.873734 0.000000 6.122090 4.881279 7.977143 6.867243 2.637222 1.405504 3.748562 2.455640 3.722420 5.041628 3.349278 0.000000 2.950133 4.559526 3.024387 1.414483 2.850571 4.312164 2.430938 4.769902 3.883123 1.429901 2.497066 5.463333 0.000000 7.913001 3.161275 7.763512 7.515124 3.700700 2.471425 3.772392 1.402915 2.627493 5.115142 5.033797 2.869621 6.169363 0.000000 1.970772 5.223818 4.435191 2.456103 2.413594 3.856680 2.771286 4.717390 4.264064 2.451037 1.412063 4.733591 1.428008 6.093673 0.000000 7.541912 5.247420 9.026830 8.134414 3.870660 2.427698 4.741079 2.798567 4.286443 6.114181 4.743600 1.420732 6.720387 2.459720 6.105234 0.000000 8.328644 4.556652 8.940030 8.417880 4.285052 2.823620 4.756765 2.421978 3.872210 6.150236 5.434175 2.472079 7.021180 1.418864 6.679375 1.416527 0.000000 4.484248 5.756389 1.257909 1.394724 5.275554 6.665015 4.444075 6.814227 5.580823 3.051784 5.019826 7.912773 2.531255 8.149329 3.791147 9.092486 9.200585 0.000000 5.136710 3.001040 2.213104 2.737210 3.471610 4.546138 2.181142 4.310776 2.928129 1.092603 3.966336 5.929550 2.186654 5.552096 3.444395 6.883870 6.732610 2.756758 0.000000 2.972724 5.791057 6.485613 4.631051 2.190685 2.975099 3.453315 4.297642 4.576152 3.966829 1.093397 3.216444 3.477164 5.445660 2.175131 4.632062 5.571336 5.950710 5.059398 0.000000 5.694553 5.793236 8.339512 6.942616 2.970298 2.187726 4.295964 3.459521 4.577164 5.445793 3.207635 1.095476 5.590953 3.964984 4.615146 2.185794 3.460246 8.111515 6.431260 2.722804 0.000000 8.737768 2.991076 7.940213 8.007551 4.528887 3.461289 4.302601 2.171392 2.914748 5.532769 5.911854 3.964420 6.733096 1.094909 6.850023 3.460243 2.198844 8.480156 5.771567 6.424014 5.059831 0.000000 8.164132 6.336682 10.055088 9.042995 4.795176 3.420785 5.774845 3.894169 5.380860 7.127691 5.495211 2.178782 7.635987 3.447108 6.894865 1.095658 2.174886 10.062096 7.936399 5.196312 2.507256 4.361716 0.000000 9.413665 5.310374 9.915021 9.486755 5.378633 3.918517 5.795467 3.419123 4.793781 7.179890 6.523724 3.457625 8.096616 2.183247 7.774409 2.177204 1.095034 10.231304 7.702038 6.623383 4.354497 2.538536 2.495817 0.000000 2.535864 6.519049 3.233322 1.026436 4.769853 6.255177 4.505085 6.831040 5.942435 3.380173 3.989761 7.269885 2.074256 8.233068 2.579381 8.605276 9.028676 2.061949 3.747243 4.665103 7.194495 8.806679 9.444178 10.114412 0.000000 4.776145 6.863591 2.083158 2.071299 6.255118 7.680828 5.516644 7.899367 6.689342 4.135400 5.841585 8.884174 3.428182 9.245927 4.513121 10.106416 10.270758 1.113542 3.866832 6.686017 9.005405 9.591895 11.050176 11.311518 2.243093 0.000000 C14H8BrNO2 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 0 294.0592999999998 AuxInfo=1/0/N:16,17,12,14,11,10,18,6,8,5,7,15,13,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:26BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s7;s5;s6;s4s10;s8;s1s11s13;s12;s14s16;s3s4;s10;s11;s12;s14;s16;s17;s4;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5191992 0.1973126 0.1429768 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= 7626 NPrTT= 39447 LenC2= 6859 LenP2D= 23115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 2.00D-04 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 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= 192 192 192 192 192 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -755.654197144286 -754.759172010025 0.895025134260 -755.442892446495 -0.683720436469 -755.781409237165 -0.338516790670 -755.905964622113 -0.124555384948 -755.925162287240 -0.019197665127 -755.932427555803 -0.007265268563 -755.933940296675 -0.001512740871 -755.934040193965 -0.000099897291 -755.934061676332 -0.000021482367 -755.934065410612 -0.000003734280 -755.934067584435 -0.000002173822 -755.934067706437 -0.000000122003 -755.934067729522 -0.000000023084 -755.934067731532 -0.000000002010 -755.934067731768 -0.000000000237 -755.934067731780 -0.000000000011 -755.934067731790 -0.000000000010 -755.934067732 18 7.434775265748e+02 -4.008857890977e+03 1.382939182584e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=194212066. IVT= 137713 IEndB= 137713 NGot= 939524096 MDV= 749193128 LenX= 749193128 LenY= 749153878 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523635 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=194082394. 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.02D-14 1.23D-09 XBig12= 9.23D+02 1.97D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.02D-14 1.23D-09 XBig12= 2.34D+02 2.11D+00. 78 vectors produced by pass 2 Test12= 1.02D-14 1.23D-09 XBig12= 1.87D+00 1.64D-01. 78 vectors produced by pass 3 Test12= 1.02D-14 1.23D-09 XBig12= 2.56D-03 5.60D-03. 73 vectors produced by pass 4 Test12= 1.02D-14 1.23D-09 XBig12= 5.21D-07 7.07D-05. 20 vectors produced by pass 5 Test12= 1.02D-14 1.23D-09 XBig12= 5.60D-11 7.57D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.23D-09 XBig12= 9.46D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 407 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.987 -17.112 219.248 0.015 0.006 64.122 595.536 -17.720 534.214 0.023 -0.007 95.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1670.200S 2018-02-21T07:26:20.000+01:00 -18.76950 -18.76403 -14.06873 -10.02145 -10.00031 -9.99284 -9.99251 -9.94555 -9.94446 -9.94079 -9.93418 -9.93334 -9.93257 -9.93098 -9.92968 -9.92758 -9.92744 -0.97363 -0.96030 -0.89426 -0.83373 -0.80597 -0.77965 -0.74194 -0.71629 -0.69783 -0.68225 -0.62883 -0.61430 -0.57114 -0.57051 -0.54269 -0.53176 -0.50302 -0.47437 -0.46864 -0.44775 -0.43459 -0.41885 -0.41455 -0.41059 -0.41027 -0.39989 -0.39214 -0.37976 -0.37395 -0.36512 -0.35477 -0.34501 -0.33756 -0.33242 -0.32157 -0.30576 -0.29923 -0.28952 -0.25623 -0.25052 -0.24779 -0.22689 -0.21532 -0.21046 -0.12995 -0.08919 -0.07651 -0.06000 -0.05077 -0.01511 0.00251 0.01315 0.03661 0.03737 0.06327 0.08169 0.09356 0.09623 0.10902 0.11117 0.11131 0.12316 0.12834 0.14430 0.15119 0.16657 0.16947 0.18150 0.19115 0.19939 0.21520 0.21994 0.23971 0.24128 0.25029 0.25291 0.25939 0.26495 0.27053 0.27851 0.28383 0.28574 0.29436 0.30166 0.30894 0.31449 0.32869 0.33365 0.34194 0.34235 0.34593 0.35384 0.35940 0.36055 0.37065 0.37362 0.37554 0.38035 0.38246 0.39618 0.39852 0.42569 0.42618 0.43056 0.43755 0.44712 0.45876 0.46244 0.46717 0.47972 0.49891 0.51083 0.51542 0.51810 0.52584 0.52972 0.54844 0.57816 0.57995 0.58686 0.59860 0.62152 0.62957 0.63598 0.67275 0.69869 0.71340 0.71978 0.73426 0.77098 0.77633 0.78555 0.81645 0.82442 0.83871 0.85860 0.87530 0.90566 0.91257 0.92496 0.94768 0.97469 0.99473 0.99863 1.02856 1.06552 1.07796 1.11259 1.12273 1.13715 1.15028 1.17181 1.18145 1.21014 1.23025 1.26627 1.33759 1.36743 1.42439 1.44624 1.63653 1.70420 8.05149 22.22249 22.39064 22.42418 22.48566 22.55974 22.58204 22.58948 22.61194 22.66056 22.68721 22.71092 22.72474 22.77133 22.79594 31.46585 41.49471 41.54443 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 26 Br O O N C C C C C C C C C C C C C C H H H H H H H H 0.032991 -0.141298 -0.235265 -0.412820 0.290669 0.279997 0.259457 0.214680 -0.307197 -0.543853 -0.377854 -0.392298 0.683403 -0.413743 -0.532416 -0.217511 -0.229751 -0.063470 0.355402 0.265773 0.246920 0.281792 0.233139 0.238304 0.306978 0.177972 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 17 18 Br O O N C C C C C C C C C C C C C C 0.032991 -0.141298 -0.235265 -0.105842 0.290669 0.279997 0.259457 0.214680 -0.307197 -0.188451 -0.112081 -0.145377 0.683403 -0.131951 -0.532416 0.015627 0.008552 0.114502 0.00000 -2.36189514e-01 -2.35070757e+00 -1.96974411e-04 3.20987461e+02 -1.71124160e+01 2.19248211e+02 1.45558169e-02 6.25862334e-03 6.41223244e+01 -6.6800 -2.7426 -0.0006 0.0003 0.0004 4.5803 42.7803 67.7226 83.8158 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 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|A|A|A 42.7793 67.7219 83.8148 109.2831 137.3071 138.5161 176.2750 209.4849 211.7733 223.4985 272.4819 293.8749 354.5265 388.8339 426.9843 429.4494 443.5985 496.4830 522.6817 569.3570 585.8011 620.7414 650.6203 688.1591 697.7689 719.7010 724.1906 754.9035 779.9769 813.0700 837.4375 844.0303 887.1164 901.1926 948.8415 964.8095 965.4430 977.5853 998.6075 999.8153 1028.7794 1078.4147 1095.5765 1127.7232 1167.0379 1187.0449 1199.1479 1233.6741 1272.4176 1297.2797 1339.7907 1377.7011 1388.4562 1431.2664 1439.6665 1448.1149 1479.5593 1499.8432 1581.4626 1599.5090 1602.7813 1619.9731 1634.7836 1643.5826 2945.0311 3130.2667 3142.3722 3153.4022 3161.9249 3169.0781 3177.3260 3465.6121 8.8653 7.0938 5.1852 8.1409 10.2515 5.4756 3.8606 9.3351 5.7683 18.4393 9.1377 3.8206 7.7201 3.5137 4.3466 6.8599 3.2003 4.2310 6.3945 7.5499 7.5162 4.5408 7.2658 1.4680 6.8177 2.6650 6.0426 1.6671 2.4098 7.2157 3.1582 7.5279 1.4483 1.6175 1.6140 4.8355 1.4057 1.5315 1.3658 5.1107 2.1653 2.6321 2.0890 3.5441 1.2935 2.1250 2.4310 1.3045 2.0663 2.0901 4.1755 2.3644 1.7725 3.9255 2.6698 2.7133 4.4437 2.3463 7.1971 7.5696 7.5926 7.7744 6.7027 6.4328 1.0871 1.0868 1.0898 1.0946 1.0930 1.1003 1.0939 1.0769 0.0096 0.0192 0.0215 0.0573 0.1139 0.0619 0.0707 0.2414 0.1524 0.5427 0.3997 0.1944 0.5717 0.3130 0.4669 0.7454 0.3710 0.6145 1.0293 1.4420 1.5197 1.0309 1.8121 0.4096 1.9557 0.8133 1.8671 0.5598 0.8638 2.8105 1.3050 3.1597 0.6715 0.7740 0.8561 2.6520 0.7720 0.8623 0.8025 3.0100 1.3503 1.8035 1.4773 2.6556 1.0380 1.7642 2.0596 1.1697 1.9711 2.0725 4.4160 2.6441 2.0133 4.7379 3.2603 3.3524 5.7314 3.1098 10.6054 11.4103 11.4919 12.0208 10.5540 10.2384 5.5551 6.2742 6.3405 6.4131 6.4384 6.5106 6.5063 7.6202 0.0145 0.4571 16.7636 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