Gaussian 09 GINC-KIMIK2027 CBGUSER 000278045 EM64L-G09RevD.01 25-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 439.86389999999983 0 1 AuxInfo=1/0/N:18,14,16,13,19,8,10,17,9,7,11,15,12,3,2,1,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:26BrBrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s5s7;s8;s1s7;s4s5s10;s9;s8;s6s11;s10;s2s13s15;s14;s3s16s18;s5;s13;s14;s16;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16815.inp" -scrdir="/scratch/" chk=000278045.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 000278045 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 79 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 13 13 14 14 15 16 16 18 18 11 17 19 12 9 12 20 15 25 26 8 9 11 10 14 13 12 16 15 17 21 18 22 17 19 23 19 24 1.9001 1.8944 1.9047 1.2173 1.4138 1.4165 1.0235 1.3914 1.0116 1.0115 1.4707 1.4227 1.4062 1.4133 1.4109 1.4166 1.4804 1.4072 1.41 1.3782 1.093 1.3919 1.0913 1.4209 1.3891 1.0978 1.4024 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 15 15 25 8 8 9 7 7 10 5 5 7 8 8 12 1 1 7 4 4 5 9 9 17 8 8 18 6 6 11 10 10 19 2 2 13 14 14 19 3 3 16 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 19 19 19 12 20 20 25 26 26 9 11 11 10 14 14 7 13 13 12 16 16 7 15 15 5 10 10 17 21 21 18 22 22 11 17 17 19 23 23 13 15 15 19 24 24 16 18 18 123.1387 118.7598 117.8252 119.5098 119.1923 112.9144 117.8092 125.3817 116.8046 118.9619 123.3791 117.5893 120.3296 118.2269 121.4141 121.5881 121.2758 117.0089 124.4834 112.9398 122.2612 117.8138 126.5801 115.516 119.2971 120.0867 120.615 121.1317 120.6929 118.1359 121.1553 120.4427 118.2018 119.0725 119.0953 121.8271 121.7342 116.999 121.2287 119.7144 119.9109 120.3738 119.8013 119.469 120.7146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 20 20 9 9 20 20 25 25 26 26 9 9 11 11 8 8 11 11 8 8 9 9 7 7 14 14 7 7 10 10 5 5 7 7 8 8 16 16 8 8 12 12 1 1 7 7 9 9 21 21 8 8 22 22 6 6 11 11 10 10 23 23 14 14 24 24 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 9 9 9 9 12 12 12 12 15 15 15 15 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 13 13 13 13 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 19 7 13 7 13 4 10 4 10 11 17 11 17 10 14 10 14 5 13 5 13 1 15 1 15 12 16 12 16 18 22 18 22 17 21 17 21 4 5 4 5 19 23 19 23 6 17 6 17 2 15 2 15 19 24 19 24 2 13 2 13 3 18 3 18 3 16 3 16 4.1572 -173.8973 177.9821 -0.0725 170.981 -12.2409 -2.898 173.8801 23.9862 -161.2484 169.9531 -15.2815 -17.3248 159.5616 161.8797 -21.2339 10.971 -171.0376 -168.3024 9.6891 -15.6952 171.217 163.5165 -9.5713 9.1887 -175.0346 -167.8778 7.8988 176.0063 -6.3216 -7.0674 170.6047 174.4184 -5.1819 -3.614 176.7857 -178.2446 5.3045 5.8066 -170.6444 -3.2582 177.5427 172.7041 -6.495 4.4396 -170.4398 178.2557 3.3762 179.2665 -3.0451 -1.1352 176.5531 1.6387 -178.7241 -176.0913 3.5459 6.0851 -171.7084 -178.9975 3.209 178.9597 -2.461 -1.864 176.7154 -178.1367 3.2793 2.2278 -176.3562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7875 NPrTT= 39435 LenC2= 7334 LenP2D= 24615. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 2.57D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00795 0.01351 0.01494 0.01564 0.01635 0.01706 0.01759 0.01789 0.01805 0.01835 0.01879 0.01942 0.02043 0.02060 0.02065 0.02097 0.02107 0.02133 0.02161 0.02166 0.02180 0.02330 0.04142 0.14259 0.15963 0.15990 0.15999 0.16006 0.16011 0.16042 0.18039 0.18125 0.18504 0.22247 0.22590 0.23364 0.23625 0.23906 0.24644 0.24772 0.24924 0.24966 0.24982 0.24993 0.26651 0.30050 0.33674 0.33960 0.34461 0.34475 0.34681 0.34832 0.38134 0.38409 0.40956 0.41111 0.41488 0.42795 0.43023 0.43760 0.43797 0.44610 0.45345 0.45720 0.45900 0.46108 0.47251 0.47599 0.49079 0.51728 0.69368 0.86444 RFO step: Lambda=-8.96328866D-07. 1 2 0.00073160 0.00000092 0.00000321 0.00000314 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 3.74371 3.70611 3.69944 2.39918 2.65543 2.63666 1.93580 2.61380 1.92076 1.92199 2.80718 2.71904 2.70744 2.71785 2.69863 2.67320 2.80562 2.67872 2.70530 2.63031 2.06780 2.65583 2.05642 2.70377 2.64166 2.06734 2.67074 2.06670 2.20226 2.06909 2.00948 2.10476 2.09093 2.08698 2.03150 2.23844 2.01323 2.08172 2.17538 2.02490 2.10532 2.05073 2.12703 2.13714 2.12733 2.01684 2.14377 1.96832 2.16706 2.11176 2.18296 1.98722 2.09415 2.09249 2.09654 2.13370 2.10319 2.04596 2.15030 2.10442 2.02838 2.08701 2.05263 2.14330 2.07036 2.08245 2.12975 2.08899 2.09137 2.10280 2.09620 2.08601 2.10065 0.05068 -3.07534 3.11467 -0.01135 3.04486 -0.14785 -0.02144 3.06903 -0.00242 3.12410 -3.10960 0.01692 -0.20054 2.88651 2.94656 -0.24958 0.13031 -3.02755 -3.01607 0.10926 -0.22190 3.02314 2.92516 -0.11300 0.10562 -3.10468 -2.98604 0.08685 3.12294 -0.04707 -0.07160 3.04158 3.09503 -0.04438 -0.03079 3.11299 -3.13019 0.06495 0.07606 -3.01199 -0.03543 3.12955 3.04190 -0.07630 0.11574 -3.01139 -3.12009 0.03596 3.12479 -0.05497 -0.01899 3.08444 0.00511 3.13951 -3.10894 0.02546 0.02784 -3.07533 -3.12780 0.05221 3.13290 -0.03594 -0.03335 3.08099 -3.11758 0.05111 0.03126 -3.08324 -0.00005 0.00004 0.00002 0.00028 -0.00018 -0.00018 0.00009 0.00004 0.00001 0.00001 -0.00010 0.00001 0.00005 -0.00002 -0.00004 0.00003 0.00012 -0.00003 -0.00025 0.00003 0.00002 0.00000 0.00003 0.00004 -0.00005 0.00002 -0.00001 0.00000 0.00010 -0.00003 -0.00007 -0.00002 -0.00004 0.00007 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00006 -0.00004 -0.00001 0.00000 0.00001 -0.00007 0.00000 0.00006 0.00006 0.00001 -0.00006 -0.00004 0.00005 0.00000 0.00000 -0.00003 0.00004 -0.00016 0.00020 -0.00004 -0.00003 0.00002 0.00001 -0.00017 0.00012 0.00005 -0.00005 0.00002 0.00002 -0.00003 -0.00003 0.00006 0.00001 0.00000 0.00000 -0.00001 -0.00008 0.00003 -0.00007 0.00004 0.00003 0.00002 -0.00001 -0.00003 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00002 0.00001 0.00001 0.00001 0.00007 -0.00005 0.00007 -0.00004 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00024 0.00045 0.00018 0.00060 -0.00014 -0.00043 0.00009 0.00001 -0.00010 -0.00009 -0.00019 0.00029 -0.00016 0.00000 -0.00007 0.00001 -0.00024 -0.00004 -0.00021 -0.00004 -0.00007 -0.00005 0.00002 -0.00011 -0.00020 0.00001 -0.00012 -0.00006 0.00000 0.00012 -0.00014 -0.00017 -0.00030 0.00053 0.00008 0.00011 -0.00019 0.00001 0.00000 0.00000 -0.00022 0.00023 0.00000 -0.00025 0.00008 0.00017 -0.00032 -0.00009 0.00042 -0.00007 -0.00021 0.00037 -0.00029 0.00030 -0.00001 0.00001 -0.00017 0.00017 0.00009 0.00036 -0.00047 -0.00025 -0.00001 0.00026 -0.00047 0.00000 0.00047 -0.00018 0.00013 0.00005 -0.00014 -0.00020 0.00034 -0.00017 -0.00037 -0.00059 -0.00079 -0.00206 0.00031 -0.00167 0.00071 0.00311 0.00247 -0.00132 -0.00195 -0.00030 -0.00008 -0.00054 -0.00032 0.00013 0.00034 0.00034 0.00055 0.00025 0.00017 0.00001 -0.00007 0.00049 0.00037 0.00029 0.00017 -0.00017 0.00035 0.00005 0.00056 -0.00012 -0.00003 -0.00031 -0.00023 0.00202 -0.00047 0.00213 -0.00036 -0.00033 -0.00019 -0.00046 -0.00032 -0.00130 -0.00070 -0.00125 -0.00064 -0.00054 -0.00050 -0.00062 -0.00059 -0.00009 -0.00022 -0.00058 -0.00072 0.00157 0.00155 0.00098 0.00096 0.00009 0.00027 -0.00006 0.00012 0.00011 -0.00006 0.00025 0.00007 -0.00030 -0.00008 0.00005 -0.00011 -0.00030 -0.00011 0.00012 0.00007 0.00011 0.00011 -0.00002 -0.00016 0.00030 0.00002 0.00002 0.00005 0.00045 0.00000 -0.00026 0.00009 0.00011 0.00006 0.00004 0.00003 0.00006 0.00004 0.00007 0.00004 0.00036 -0.00017 -0.00022 0.00005 -0.00004 0.00003 -0.00005 -0.00006 0.00011 -0.00008 0.00004 0.00005 0.00005 0.00001 -0.00006 0.00017 -0.00007 -0.00012 -0.00002 0.00016 -0.00017 0.00028 0.00023 -0.00051 0.00005 0.00000 -0.00005 0.00002 -0.00006 0.00005 -0.00039 0.00019 0.00019 0.00007 0.00008 -0.00016 -0.00021 0.00033 -0.00013 -0.00005 0.00000 0.00004 -0.00002 0.00004 -0.00002 0.00101 0.00079 0.00043 0.00022 -0.00060 -0.00069 -0.00004 -0.00013 0.00086 0.00050 -0.00057 -0.00092 -0.00006 0.00025 -0.00014 0.00017 -0.00053 -0.00030 -0.00045 -0.00022 -0.00044 0.00000 -0.00052 -0.00008 0.00033 0.00016 0.00004 -0.00012 -0.00016 0.00028 0.00014 0.00058 0.00072 0.00047 0.00049 0.00025 -0.00010 -0.00001 0.00005 0.00015 0.00007 0.00033 -0.00007 0.00018 0.00018 0.00052 -0.00023 0.00011 -0.00011 -0.00045 0.00014 -0.00020 -0.00011 -0.00005 -0.00053 -0.00047 0.00013 0.00048 -0.00021 0.00014 -0.00030 -0.00003 -0.00056 -0.00029 0.00031 0.00004 0.00025 -0.00002 -0.00006 0.00036 0.00023 0.00049 -0.00044 -0.00054 0.00021 0.00008 0.00001 0.00003 -0.00021 0.00013 0.00014 0.00001 -0.00005 0.00006 0.00021 -0.00004 -0.00047 0.00005 0.00004 0.00001 0.00006 -0.00008 -0.00014 0.00006 -0.00004 -0.00002 0.00036 -0.00005 -0.00036 -0.00010 -0.00032 0.00057 0.00003 0.00005 -0.00009 -0.00007 0.00004 0.00005 -0.00017 0.00024 -0.00006 -0.00008 0.00001 0.00006 -0.00034 0.00007 0.00024 0.00022 0.00003 -0.00014 -0.00024 0.00030 -0.00006 0.00003 -0.00023 0.00022 -0.00029 0.00055 -0.00027 -0.00018 0.00007 0.00010 -0.00068 0.00033 0.00034 -0.00023 0.00014 0.00009 -0.00016 -0.00015 0.00032 0.00084 0.00042 -0.00016 -0.00057 -0.00266 -0.00038 -0.00171 0.00058 0.00397 0.00298 -0.00189 -0.00288 -0.00036 0.00017 -0.00069 -0.00016 -0.00039 0.00004 -0.00011 0.00032 -0.00020 0.00017 -0.00052 -0.00015 0.00082 0.00053 0.00033 0.00005 -0.00032 0.00063 0.00019 0.00114 0.00060 0.00044 0.00018 0.00002 0.00192 -0.00048 0.00219 -0.00021 -0.00026 0.00013 -0.00053 -0.00014 -0.00112 -0.00017 -0.00148 -0.00053 -0.00064 -0.00095 -0.00048 -0.00079 -0.00020 -0.00027 -0.00112 -0.00119 0.00170 0.00203 0.00077 0.00110 -0.00020 0.00024 -0.00062 -0.00018 0.00042 -0.00002 0.00049 0.00005 3.74365 3.70647 3.69967 2.39966 2.65499 2.63613 1.93601 2.61388 1.92076 1.92202 2.80697 2.71917 2.70758 2.71786 2.69858 2.67325 2.80583 2.67867 2.70483 2.63036 2.06783 2.65584 2.05648 2.70369 2.64153 2.06739 2.67070 2.06668 2.20262 2.06904 2.00911 2.10467 2.09061 2.08755 2.03153 2.23850 2.01315 2.08165 2.17542 2.02495 2.10514 2.05097 2.12697 2.13706 2.12734 2.01689 2.14343 1.96839 2.16730 2.11198 2.18298 1.98708 2.09391 2.09279 2.09648 2.13373 2.10296 2.04618 2.15000 2.10497 2.02811 2.08683 2.05270 2.14340 2.06968 2.08278 2.13010 2.08877 2.09151 2.10289 2.09604 2.08586 2.10097 0.05152 -3.07492 3.11451 -0.01192 3.04220 -0.14823 -0.02315 3.06961 0.00155 3.12708 -3.11149 0.01404 -0.20090 2.88667 2.94588 -0.24973 0.12992 -3.02750 -3.01618 0.10958 -0.22209 3.02331 2.92464 -0.11315 0.10643 -3.10415 -2.98571 0.08690 3.12261 -0.04644 -0.07141 3.04272 3.09563 -0.04394 -0.03061 3.11301 -3.12827 0.06447 0.07824 -3.01220 -0.03569 3.12968 3.04137 -0.07644 0.11462 -3.01156 -3.12157 0.03543 3.12415 -0.05592 -0.01947 3.08365 0.00492 3.13925 -3.11006 0.02427 0.02954 -3.07330 -3.12703 0.05331 3.13270 -0.03570 -0.03397 3.08082 -3.11715 0.05109 0.03175 -3.08319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000284 0.000058 0.004297 0.000731 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.248691e-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 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 13 13 14 14 15 16 16 18 18 11 17 19 12 9 12 20 15 25 26 8 9 11 10 14 13 12 16 15 17 21 18 22 17 19 23 19 24 1.9811 1.9612 1.9577 1.2696 1.4052 1.3953 1.0244 1.3832 1.0164 1.0171 1.4855 1.4389 1.4327 1.4382 1.4281 1.4146 1.4847 1.4175 1.4316 1.3919 1.0942 1.4054 1.0882 1.4308 1.3979 1.094 1.4133 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 9 9 12 15 15 25 8 8 9 7 7 10 5 5 7 8 8 12 1 1 7 4 4 5 9 9 17 8 8 18 6 6 11 10 10 19 2 2 13 14 14 19 3 3 16 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 19 19 19 12 20 20 25 26 26 9 11 11 10 14 14 7 13 13 12 16 16 7 15 15 5 10 10 17 21 21 18 22 22 11 17 17 19 23 23 13 15 15 19 24 24 16 18 18 126.1803 118.5501 115.1345 120.5941 119.8016 119.5751 116.3962 128.2533 115.3498 119.2736 124.6402 116.0181 120.6257 117.4982 121.8698 122.4491 121.8872 115.5563 122.829 112.7764 124.1635 120.9947 125.0742 113.8594 119.986 119.8911 120.1228 122.2521 120.5042 117.2247 123.2028 120.5742 116.2177 119.5769 117.6069 122.8018 118.6227 119.3158 122.0259 119.6905 119.8266 120.4816 120.1035 119.5198 120.3584 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 12 12 20 20 9 9 20 20 25 25 26 26 9 9 11 11 8 8 11 11 8 8 9 9 7 7 14 14 7 7 10 10 5 5 7 7 8 8 16 16 8 8 12 12 1 1 7 7 9 9 21 21 8 8 22 22 6 6 11 11 10 10 23 23 14 14 24 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 9 9 9 9 12 12 12 12 15 15 15 15 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 13 13 13 13 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 7 13 7 13 4 10 4 10 11 17 11 17 10 14 10 14 5 13 5 13 1 15 1 15 12 16 12 16 18 22 18 22 17 21 17 21 4 5 4 5 19 23 19 23 6 17 6 17 2 15 2 15 19 24 19 24 2 13 2 13 3 18 3 18 3 16 3 2.9037 -176.2043 178.4575 -0.6504 174.4577 -8.4711 -1.2286 175.8426 -0.1389 178.9978 -178.1671 0.9696 -11.49 165.3847 168.8256 -14.2997 7.4662 -173.4656 -172.8081 6.2602 -12.7137 173.2129 167.5992 -6.4742 6.0514 -177.885 -171.0875 4.9761 178.9313 -2.6969 -4.1023 174.2695 177.3321 -2.5429 -1.764 178.361 -179.3467 3.7211 4.3578 -172.5744 -2.03 179.31 174.2883 -4.3717 6.6315 -172.54 -178.7682 2.0603 179.0372 -3.1494 -1.0881 176.7253 0.293 179.8809 -178.1294 1.4585 1.5952 -176.2035 -179.21 2.9913 179.5021 -2.0594 -1.9106 176.5278 -178.6241 2.9284 1.7908 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 0 439.86389999999983 AuxInfo=1/0/N:18,14,16,13,19,8,10,17,9,7,11,15,12,3,2,1,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:26BrBrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s5s7;s8;s1s7;s4s5s10;s9;s8;s6s11;s10;s2s13s15;s14;s3s16s18;s5;s13;s14;s16;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.565402 0.000000 7.037982 10.902843 0.000000 6.775251 7.528648 5.502949 0.000000 5.351068 5.293965 6.563931 2.257722 0.000000 2.926496 3.029312 9.469817 7.641240 5.598221 0.000000 2.934823 4.726042 6.188023 4.118012 2.460514 3.736144 0.000000 3.374498 6.186878 4.720425 3.665602 2.834144 4.994315 1.470719 0.000000 4.199539 4.185076 6.953437 3.561038 1.413760 4.195539 1.422693 2.477778 0.000000 4.707916 6.966695 4.174471 2.412656 2.450421 6.196310 2.484636 1.413296 2.843822 0.000000 1.900114 4.156137 7.104210 5.489139 3.706823 2.440057 1.406165 2.556410 2.409490 3.788766 0.000000 5.603013 6.611450 5.312995 1.217253 1.416518 6.492335 2.908167 2.525998 2.488930 1.480357 4.290955 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-0.01588 -0.14459 0.17672 -0.17259 0.09223 1.36009 -0.00102 0.46566 -0.78536 0.89313 0.13798 -0.09641 0.41912 -0.39966 -0.10792 -0.36541 0.43380 -0.23438 0.81152 -0.29491 -0.59325 0.24948 0.09364 0.06683 -0.34720 0.21452 -0.10301 0.02442 -0.04350 0.17072 -0.07990 0.02046 -0.15620 0.01583 -0.07370 -0.02056 -0.00739 -0.02535 -0.05583 -0.04283 0.21842 0.07240 0.27682 -0.13505 0.21132 0.07760 0.18765 -0.12997 -0.00915 -0.14826 0.16809 0.13309 0.04080 0.09080 -0.08617 -0.06170 0.17620 0.16403 -0.29520 0.63670 -0.42243 0.37106 -0.31919 -0.34646 -0.10461 -0.55213 0.32016 -0.38015 0.55943 0.13234 -0.17805 -0.22826 -0.20515 -0.45004 0.58417 0.80060 -0.26007 1.40510 -0.32351 0.57063 -0.27000 -0.10926 -0.72186 0.14491 -0.39417 -0.48175 -0.48147 -0.52093 1.22687 0.85305 -0.04996 0.38296 0.71602 -0.65192 -0.30041 0.54606 -0.76781 0.21201 0.27178 0.04116 0.31650 0.16042 0.00769 0.29142 0.05319 -0.05941 0.34170 0.02029 0.44726 -0.02579 -0.45046 -0.86441 0.02730 -0.01774 -0.00892 -0.01618 0.00401 0.00162 0.00072 0.00736 0.02194 -0.00326 0.00107 0.03276 -0.01096 0.00056 -0.02050 -0.02007 -0.00279 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21333 0.79550 1.37486 1.00402 1.29646 0.49992 0.22555 0.48693 0.01307 0.01070 0.02016 1.21284 0.79572 0.95630 1.36101 1.35738 0.16973 0.50573 0.53805 0.01062 0.02031 0.02076 1.21320 0.79214 0.94632 1.36917 1.35551 0.16596 0.52067 0.54344 0.00970 0.02702 0.01895 1.13241 0.85926 0.96818 0.84305 1.23819 1.14016 1.03858 0.36705 0.26665 0.36338 1.15917 0.83105 0.82457 0.76860 0.98064 0.97794 1.15411 0.13217 0.17594 0.46236 1.15910 0.83122 0.82014 0.77857 0.97521 0.97213 1.19833 0.18919 0.18672 0.54954 1.17421 0.81380 0.74439 0.43405 0.91716 0.89946 0.83234 -0.16298 -0.26314 0.18938 1.17430 0.81375 0.75139 0.44345 0.90648 0.93008 0.78866 -0.17934 -0.15892 0.18552 1.17430 0.81391 0.75606 0.34383 0.89242 0.87117 0.83161 -0.05234 -0.10897 0.19101 1.17428 0.81377 0.75053 0.47923 0.93017 0.90276 0.80331 -0.11499 -0.05462 0.22638 1.17430 0.81387 0.72047 0.82436 0.92120 0.79186 0.88390 0.25413 0.03555 0.26594 1.17444 0.81387 0.78964 0.20051 0.83748 0.92631 0.76669 0.18271 0.15150 0.16034 1.17427 0.81404 0.74451 0.53095 0.90204 0.93892 0.81605 0.09048 0.19558 0.22946 1.17435 0.81391 0.75492 0.53391 0.93212 0.92728 0.77048 0.12384 0.11347 0.21781 1.17432 0.81396 0.76053 0.26966 0.89063 0.87814 0.82691 -0.28981 -0.22291 0.11143 1.17434 0.81390 0.75184 0.57601 0.93099 0.93891 0.76125 0.08397 0.07407 0.19156 1.17435 0.81396 0.73036 0.75677 0.79015 0.92901 0.87137 -0.03237 0.18059 0.28829 1.17437 0.81401 0.75649 0.51709 0.92290 0.93144 0.77163 -0.03103 0.13216 0.20520 1.17444 0.81396 0.74476 0.68846 0.78871 0.95175 0.82583 -0.06049 0.06114 0.26436 0.48800 0.17744 0.51163 0.23614 0.51332 0.22783 0.50409 0.20575 0.51299 0.23312 0.49453 0.19827 0.49471 0.20288 -4.3270 -2.6626 1.5407 5.3091 -135.3893 -129.6402 -141.8224 -3.8703 -1.1807 -0.1112 0.2280 5.9771 -6.2051 -3.8703 -1.1807 -0.1112 -53.5761 47.8849 31.6220 -45.7725 -12.2159 22.3334 16.8385 34.9965 24.0802 2.9896 -8196.1557 -2292.6731 -282.4511 335.4642 3.0626 71.2460 -65.5210 55.5372 -108.3524 -1749.9646 -1549.1071 -455.6542 -50.3211 33.6914 55.9275 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 0 439.86389999999983 AuxInfo=1/0/N:18,14,16,13,19,8,10,17,9,7,11,15,12,3,2,1,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:26BrBrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s5s7;s8;s1s7;s4s5s10;s9;s8;s6s11;s10;s2s13s15;s14;s3s16s18;s5;s13;s14;s16;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.765901 0.000000 7.301084 11.106570 0.000000 7.026005 7.589118 5.497503 0.000000 5.456512 5.297261 6.596035 2.320133 0.000000 3.035439 3.138065 9.732424 7.812906 5.641498 0.000000 3.009133 4.830786 6.308943 4.231303 2.470802 3.801264 0.000000 3.476203 6.304183 4.824875 3.740344 2.822569 5.098824 1.485495 0.000000 4.294400 4.232568 7.033824 3.635147 1.405194 4.240893 1.438854 2.485454 0.000000 4.875801 7.038251 4.248165 2.445891 2.413879 6.316660 2.522812 1.438225 2.840080 0.000000 1.981086 4.255225 7.310734 5.640973 3.729282 2.476127 1.432716 2.625793 2.426559 3.881982 0.000000 5.786438 6.634835 5.361986 1.269589 1.395262 6.598363 2.964568 2.562052 2.497226 1.484668 4.381009 0.000000 4.768230 2.898103 8.443107 4.721866 2.410652 3.723724 2.494137 3.806667 1.414594 4.251831 2.804025 3.737491 0.000000 3.228839 7.273071 4.242700 4.873126 4.233584 5.532607 2.580251 1.428055 3.820673 2.430989 3.197506 3.818402 5.041741 0.000000 2.858326 2.939583 8.702401 6.441135 4.260599 1.383164 2.530940 3.933292 2.858452 5.047221 1.431581 5.234228 2.469146 4.609470 0.000000 5.763011 8.451439 2.920918 2.837244 3.684896 7.577739 3.838325 2.496343 4.254814 1.417516 5.106180 2.455479 5.664087 2.816645 6.364456 0.000000 4.200710 1.961190 9.158727 6.000064 3.690747 2.444073 2.870242 4.347087 2.430352 5.142860 2.430291 4.919027 1.391902 5.338282 1.430771 6.547113 0.000000 4.446251 8.636278 2.925121 5.082850 5.061975 6.925106 3.866032 2.481238 4.954890 2.812248 4.595489 4.288913 6.269195 1.405402 6.011089 2.438969 6.690405 0.000000 5.576165 9.153320 1.957660 4.233447 4.836922 7.829249 4.351829 2.867580 5.123591 2.433034 5.384180 3.750220 6.524984 2.437251 6.760400 1.397907 7.203136 1.413295 0.000000 6.341115 5.272405 7.398262 2.489448 1.024381 6.160071 3.387515 3.846414 2.097578 3.335368 4.520039 2.051894 2.572556 5.253892 4.807370 4.490459 3.959537 6.048833 5.727702 0.000000 5.858697 2.983084 9.082528 4.774258 2.626097 4.600212 3.479497 4.659755 2.177432 4.846923 3.897992 4.020044 1.094230 5.968760 3.456653 6.217947 2.159501 7.118488 7.220021 2.338706 0.000000 2.482993 7.119085 5.059286 5.854119 4.916841 5.002415 2.839564 2.191162 4.225112 3.432207 2.948271 4.727758 5.251214 1.088211 4.303564 3.902913 5.265308 2.135107 3.405221 5.925847 6.264225 0.000000 6.800113 9.062969 3.071865 2.442811 3.971411 8.466002 4.677279 3.464626 4.830950 2.154855 6.018476 2.592959 6.196670 3.909396 7.199738 1.093988 7.222321 3.447847 2.192691 4.589001 6.593166 4.995555 0.000000 4.744563 9.406235 3.030044 6.149944 6.127605 7.437095 4.745973 3.464440 5.931351 3.905407 5.264509 5.380193 7.193730 2.167990 6.670550 3.430233 7.488193 1.093649 2.182102 7.120541 8.088134 2.447390 4.358890 0.000000 2.528721 4.143868 9.636752 8.297298 6.241733 1.016422 4.131400 5.243062 4.848803 6.567128 2.703771 7.051493 4.553836 5.421996 2.092202 7.724575 3.368362 6.765343 7.799903 6.865673 5.500173 4.736402 8.680924 7.144133 0.000000 4.039234 2.618327 10.686994 8.435368 6.186341 1.017073 4.613056 5.984775 4.815856 7.130950 3.386711 7.263916 4.024691 6.505060 2.084686 8.438838 2.639685 7.904433 8.766815 6.570530 4.724971 6.001267 9.282855 8.438327 1.757276 0.000000 0.3743043 0.0825740 0.0681453 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= 203 203 203 203 203 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 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= 7875 NPrTT= 39435 LenC2= 7305 LenP2D= 24449. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 2.40D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 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= 203 203 203 203 203 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -723.292590440482 -722.935137697430 0.357452743052 -723.218026543156 -0.282888845726 -723.497739427849 -0.279712884693 -723.562857877214 -0.065118449365 -723.575021811003 -0.012163933790 -723.577817507997 -0.002795696994 -723.578425331689 -0.000607823692 -723.578474439312 -0.000049107623 -723.578479786766 -0.000005347453 -723.578479976140 -0.000000189375 -723.578480027752 -0.000000051611 -723.578480030905 -0.000000003153 -723.578480031781 -0.000000000876 -723.578480031911 -0.000000000130 -723.578480031943 -0.000000000032 -723.578480031938 0.000000000005 -723.578480032 17 6.943490902697e+02 -4.128507140781e+03 1.480797873685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=236387141. IVT= 149633 IEndB= 149633 NGot= 939524096 MDV= 707636308 LenX= 707636308 LenY= 707593018 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.70239244e+00 -1.04755821e+00 6.06150532e-01 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 35 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.011081203 -0.024796701 -0.009306878 -0.023404926 0.011566804 0.003929763 0.019806867 -0.003132803 -0.000993394 0.050151497 0.055492072 -0.012114541 -0.001826301 -0.025423965 0.002010809 -0.004147762 -0.002884012 0.007955717 0.012302141 0.001656074 0.000882986 -0.011933958 0.001600492 0.000285633 -0.002266245 0.015900989 0.001322998 0.000410779 0.007883696 -0.001791813 -0.010433557 0.008320371 0.006607763 -0.047658392 -0.031520423 0.010151893 0.009158394 0.009796229 -0.000048269 -0.003686741 -0.009112224 0.002731367 -0.011912746 -0.007061304 -0.005700186 0.005035602 0.010194217 -0.001675821 0.007606325 -0.012071355 -0.000395722 0.003385395 -0.010111955 0.003344543 -0.003756230 0.001242345 -0.001340030 0.003816396 0.000395068 -0.000960402 -0.000138710 0.001059412 -0.000418207 0.001195395 0.000882314 -0.001534977 -0.002740449 -0.000920419 0.001313470 0.000596496 -0.000308771 0.000848641 0.006610423 -0.006048631 -0.003981681 -0.007250897 0.007402482 -0.001123662 0.055492072 0.013323909 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -723.594945997883 -723.595011872004 -0.000065874121 -723.595011463943 0.000000408060 -723.595012308287 -0.000000844344 -723.595012521768 -0.000000213481 -723.595012584868 -0.000000063101 -723.595012585961 -0.000000001093 -723.595012586015 -0.000000000053 -723.595012585993 0.000000000022 -723.595012586 9 6.935658591868e+02 -4.096586373031e+03 1.465231047269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=236387141. IVT= 149633 IEndB= 149633 NGot= 939524096 MDV= 707636308 LenX= 707636308 LenY= 707593018 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= 21528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 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 O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.743971 -14.062852 -14.033090 -10.016730 -9.995798 -9.988311 -9.987194 -9.985192 -9.975537 -9.963753 -9.956364 -9.944557 -9.943768 -9.936361 -9.931056 -9.930701 -0.963234 -0.893214 -0.879757 -0.820120 -0.806459 -0.794234 -0.767178 -0.760628 -0.721247 -0.713657 -0.693849 -0.673837 -0.618026 -0.600650 -0.594534 -0.563580 -0.535142 -0.517062 -0.506408 -0.497620 -0.472427 -0.455400 -0.427672 -0.423602 -0.419296 -0.415146 -0.407538 -0.402668 -0.395781 -0.385037 -0.368061 -0.359249 -0.355885 -0.335089 -0.333610 -0.327474 -0.320692 -0.295781 -0.287339 -0.285547 -0.277720 -0.260844 -0.256557 -0.250598 -0.246357 -0.221340 -0.219726 -0.190006 -0.100948 -0.090173 -0.084096 -0.058163 -0.052246 -0.051530 -0.032892 0.004774 0.007997 0.027340 0.032338 0.033605 0.039878 0.045099 0.049218 0.050194 0.055380 0.057940 0.066961 0.082126 0.100838 0.117175 0.121741 0.135306 0.146322 0.149902 0.157691 0.161906 0.175142 0.177501 0.186947 0.196648 0.204849 0.224941 0.229251 0.240400 0.246253 0.255998 0.263974 0.267557 0.281663 0.285483 0.296469 0.298489 0.306367 0.318325 0.326101 0.328082 0.328760 0.338788 0.344322 0.352369 0.355110 0.362453 0.366497 0.374615 0.379019 0.383574 0.386026 0.387962 0.390525 0.396502 0.407254 0.412505 0.416427 0.419795 0.428710 0.429824 0.444002 0.453568 0.455638 0.462014 0.468988 0.482149 0.488900 0.501989 0.503595 0.511439 0.532106 0.539579 0.541254 0.549110 0.560382 0.594964 0.609421 0.613267 0.624362 0.657498 0.665193 0.677190 0.703083 0.736442 0.748364 0.767255 0.790802 0.801136 0.817119 0.827727 0.845192 0.868135 0.879505 0.903752 0.940004 0.946610 0.961018 0.979838 0.988446 1.003201 1.019143 1.040129 1.068102 1.084596 1.103075 1.116187 1.154939 1.176612 1.212351 1.258093 1.308661 1.330496 1.376146 1.423444 1.479618 1.710233 7.538624 7.918337 8.557424 22.224202 22.411412 22.483529 22.543159 22.557897 22.566902 22.602878 22.642274 22.672377 22.695512 22.713157 22.763560 22.770995 31.475042 31.501482 41.566063 29.117509 22.043557 22.045880 15.955537 15.956200 15.956817 15.956143 15.954449 15.956620 15.954285 15.954394 15.953029 15.952381 15.954349 15.953421 15.952833 2.354801 2.022517 1.831868 1.447170 1.516198 0.838059 0.967144 0.917989 1.301082 1.613906 1.691968 1.563158 1.571560 1.643051 1.536069 1.429622 1.499580 1.215265 1.607840 1.551997 1.332499 1.406734 1.457353 1.426904 1.223798 1.230822 1.298950 1.204222 1.459527 1.094697 1.931017 1.157457 1.253807 1.430988 1.493960 1.306039 0.943832 0.951071 0.806110 0.903746 0.899580 0.773462 1.225561 1.044445 1.526378 1.186719 2.376710 1.698291 1.533287 1.566479 1.529709 1.450738 1.470697 1.571981 1.631403 1.788539 0.719200 0.409118 0.331207 0.324753 0.431683 0.388840 0.573583 0.393752 0.981493 0.371406 1.447185 1.244502 1.378185 1.917101 1.511903 1.496031 1.456980 1.616276 1.607375 1.415320 1.530419 1.226777 1.610793 1.223355 1.048906 1.859847 1.961043 1.313825 1.283110 1.900906 1.302219 1.785752 1.297665 1.494167 1.821512 1.375749 1.540981 1.490517 1.470833 1.400464 1.504329 1.467276 1.647756 1.735911 1.614635 1.835758 1.755458 2.075621 1.575078 1.688251 1.731303 1.759250 1.657272 2.143964 1.920303 2.031380 1.597315 2.029465 2.335191 1.408222 1.622878 1.917602 1.341100 1.266789 1.552431 1.505777 1.829812 1.857056 2.352308 2.122053 1.970970 2.227933 2.111602 2.565715 2.272357 2.869900 3.333075 2.482208 1.969623 2.133484 2.172198 2.449336 2.307237 2.336741 2.356525 2.148027 2.223083 2.519034 2.228682 2.825463 2.386740 2.495725 2.538350 2.485170 2.972879 3.055487 2.928013 2.895422 2.887512 2.886073 2.900826 2.968735 2.945880 2.853317 2.825947 3.013493 2.986103 2.760472 2.886685 2.943140 2.801746 2.848038 3.735984 2.942019 3.821601 5.213614 3.396630 3.497828 3.651262 57.401959 57.403214 57.406189 57.400477 57.408406 57.398843 57.400223 57.396861 57.394532 57.398745 57.394543 57.381816 57.377949 80.072873 80.070353 105.842627 6.935658591868D+02 PT2227.500S 2018-03-25T21:02:04.000+02:00 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 26 Br Br Br O N N C C C C C C C C C C C C C H H H H H H H 0.059509 0.051553 0.037931 -0.216919 -0.466561 -0.660148 0.421331 0.344616 0.287015 0.089175 -0.685575 -0.003493 -0.436300 -0.362079 0.787131 -0.296838 -0.502469 -0.194266 -0.252915 0.334559 0.252231 0.258850 0.290158 0.253894 0.307196 0.302415 0.00000 -9.98831 -9.98719 -9.98519 -9.97554 -9.96375 -9.95636 -9.94456 -9.94377 -9.93636 -9.93106 -9.93070 -0.96323 -0.89321 -0.87976 -0.82012 -0.80646 -0.79423 -0.76718 -0.76063 -0.72125 -0.71366 -0.69385 -0.67384 -0.61803 -0.60065 -0.59453 -0.56358 -0.53514 -0.51706 -0.50641 -0.49762 -0.47243 -0.45540 -0.42767 -0.42360 -0.41930 -0.41515 -0.40754 -0.40267 -0.39578 -0.38504 -0.36806 -0.35925 -0.35589 -0.33509 -0.33361 -0.32747 -0.32069 -0.29578 -0.28734 -0.28555 -0.27772 -0.26084 -0.25656 -0.25060 -0.24636 -0.22134 -0.21973 -0.19001 -0.10095 -0.09017 -0.08410 -0.05816 -0.05225 -0.05153 -0.03289 0.00477 0.00800 0.02734 0.03234 0.03360 0.03988 0.04510 0.04922 0.05019 0.05538 0.05794 0.06696 0.08213 0.10084 0.11717 0.12174 0.13531 0.14632 0.14990 0.15769 0.16191 0.17514 0.17750 0.18695 0.19665 0.20485 0.22494 0.22925 0.24040 0.24625 0.25600 0.26397 0.26756 0.28166 0.28548 0.29647 0.29849 0.30637 0.31832 0.32610 0.32808 0.32876 0.33879 0.34432 0.35237 0.35511 0.36245 0.36650 0.37461 0.37902 0.38357 0.38603 0.38796 0.39052 0.39650 0.40725 0.41251 0.41643 0.41980 0.42871 0.42982 0.44400 0.45357 0.45564 0.46201 0.46899 0.48215 0.48890 0.50199 0.50360 0.51144 0.53211 0.53958 0.54125 0.54911 0.56038 0.59496 0.60942 0.61327 0.62436 0.65750 0.66519 0.67719 0.70308 0.73644 0.74836 0.76725 0.79080 0.80114 0.81712 0.82773 0.84519 0.86814 0.87951 0.90375 0.94000 0.94661 0.96102 0.97984 0.98845 1.00320 1.01914 1.04013 1.06810 1.08460 1.10307 1.11619 1.15494 1.17661 1.21235 1.25809 1.30866 1.33050 1.37615 1.42344 1.47962 1.71023 7.53862 7.91834 8.55742 22.22420 22.41141 22.48353 22.54316 22.55790 22.56690 22.60288 22.64227 22.67238 22.69551 22.71316 22.76356 22.77100 31.47504 31.50148 41.56606 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 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|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74397 -14.06285 -14.03309 -10.01673 -9.99580 -9.98831 -9.98719 -9.98519 -9.97554 -9.96375 -9.95636 -9.94456 -9.94377 -9.93636 -9.93106 -9.93070 -0.96323 -0.89321 -0.87976 -0.82012 -0.80646 -0.79423 -0.76718 -0.76063 -0.72125 -0.71366 -0.69385 -0.67384 -0.61803 -0.60065 -0.59453 -0.56358 -0.53514 -0.51706 -0.50641 -0.49762 -0.47243 -0.45540 -0.42767 -0.42360 -0.41930 -0.41515 -0.40754 -0.40267 -0.39578 -0.38504 -0.36806 -0.35925 -0.35589 -0.33509 -0.33361 -0.32747 -0.32069 -0.29578 -0.28734 -0.28555 -0.27772 -0.26084 -0.25656 -0.25060 -0.24636 -0.22134 -0.21973 -0.19001 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21517 0.78965 1.36280 0.97255 1.32376 0.52249 0.22196 0.52547 0.01264 0.00932 0.02112 1.21476 0.78972 0.96284 1.33567 1.35805 0.19859 0.50118 0.54957 0.01068 0.02184 0.02103 1.21463 0.78688 0.93125 1.37117 1.35549 0.17417 0.53164 0.55178 0.00953 0.02753 0.01982 1.13252 0.85918 0.97182 0.86580 1.21169 1.12065 1.04342 0.37623 0.29112 0.38393 1.15915 0.83106 0.82547 0.75980 0.98587 0.98650 1.15171 0.11432 0.16802 0.45827 1.15902 0.83135 0.81190 0.76529 0.97216 0.98014 1.20778 0.20909 0.21792 0.54377 1.17427 0.81384 0.74280 0.47458 0.90815 0.88719 0.82432 -0.18459 -0.26318 0.20024 1.17434 0.81380 0.74882 0.47539 0.89223 0.92313 0.78442 -0.18734 -0.16668 0.20156 1.17430 0.81392 0.75537 0.34699 0.89009 0.86813 0.83611 -0.05151 -0.12625 0.19590 1.17432 0.81379 0.74946 0.50116 0.92268 0.89759 0.79504 -0.11724 -0.06979 0.23697 1.17441 0.81390 0.72038 0.84828 0.90182 0.74679 0.88839 0.22448 0.06452 0.28859 1.17447 0.81392 0.78644 0.22677 0.83562 0.91543 0.75855 0.19184 0.14528 0.17286 1.17428 0.81404 0.74547 0.54029 0.89965 0.93954 0.81026 0.08913 0.19026 0.23234 1.17437 0.81392 0.75473 0.54581 0.92442 0.93392 0.75804 0.11126 0.09548 0.22892 1.17434 0.81401 0.76125 0.28341 0.88287 0.87779 0.82142 -0.33674 -0.28021 0.13654 1.17436 0.81391 0.75328 0.58492 0.92428 0.94645 0.75129 0.06896 0.07385 0.19327 1.17443 0.81396 0.73022 0.78015 0.76686 0.91313 0.86747 0.03969 0.17242 0.28236 1.17440 0.81403 0.75717 0.52807 0.91688 0.93259 0.76293 -0.02266 0.12504 0.21564 1.17452 0.81396 0.74522 0.70269 0.76599 0.94941 0.81398 -0.03576 0.04571 0.26533 0.48809 0.17172 0.51072 0.23494 0.51267 0.25174 0.50401 0.19913 0.51214 0.23391 0.48640 0.19010 0.48694 0.18952 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 Br Br O N N C C C C C C C C C C C C C H H H H H H H 0.023066 0.036062 0.026127 -0.256353 -0.440180 -0.698418 0.422375 0.340330 0.296965 0.096005 -0.671553 -0.021196 -0.435243 -0.340868 0.865313 -0.284566 -0.540699 -0.204088 -0.241059 0.340187 0.254341 0.235586 0.296863 0.253956 0.323501 0.323545 0.00000 -1.98207821e+00 -1.12109965e+00 2.24175618e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0379 -2.8496 0.5698 5.8160 -135.0704 -131.3773 -142.3656 -4.6935 1.8554 1.2871 1.2007 4.8938 -6.0945 -4.6935 1.8554 1.2871 -73.8567 39.6053 17.7386 -47.2645 -18.7810 5.0098 14.4619 34.5565 12.2630 -4.0014 -8500.6909 -2432.8848 -236.2298 332.6237 53.9924 45.0654 -44.0255 47.9643 -85.3283 -1827.2478 -1601.3693 -473.3553 -13.7147 42.2816 58.2412 0 -723.5950126 7.735E-9 1.094E-4 0.892696,3.6384101,-4.531106,-3.4895298,1.3794387,0.9569285 C01 [X(C13H7Br3N2O1)] -1.9820782 -1.1210996 0.2241756 @ 0.000011114 0.000048245 0.000016217 -0.000021811 0.000084106 0.000023115 0.000023202 -0.000001091 -0.000008414 0.000163270 0.000213607 -0.000170521 0.000125449 -0.000412720 -0.000045941 0.000017327 -0.000173722 -0.000143318 0.000165001 0.000012467 -0.000003664 -0.000058726 -0.000034655 0.000028432 0.000073113 0.000192274 -0.000058421 0.000012871 -0.000144234 -0.000106019 -0.000320956 -0.000033168 0.000019277 -0.000336305 0.000037760 0.000356657 -0.000056566 0.000083449 -0.000020722 0.000028026 0.000062365 0.000041803 0.000125389 0.000039004 0.000057391 0.000024702 -0.000030562 -0.000031730 0.000126308 -0.000124075 0.000007997 0.000058171 -0.000042620 -0.000013459 -0.000142765 0.000053997 0.000024996 -0.000014423 0.000093828 0.000010364 -0.000028811 0.000014882 -0.000021371 -0.000044063 -0.000015214 -0.000051420 0.000016339 0.000019908 0.000015651 -0.000000998 0.000005777 0.000021791 0.000047526 -0.000003608 0.000025519 0.000007616 0.000054000 0.000025789 439.86389999999983 AuxInfo=1/0/N:18,14,16,13,19,8,10,17,9,7,11,15,12,3,2,1,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:26BrBrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s5s7;s8;s1s7;s4s5s10;s9;s8;s6s11;s10;s2s13s15;s14;s3s16s18;s5;s13;s14;s16;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000278045 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H7Br3N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 439.86389999999983 0 1 AuxInfo=1/0/N:18,14,16,13,19,8,10,17,9,7,11,15,12,3,2,1,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:26BrBrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s5s7;s8;s1s7;s4s5s10;s9;s8;s6s11;s10;s2s13s15;s14;s3s16s18;s5;s13;s14;s16;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17360.inp" -scrdir="/scratch/" chk=000278045-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 000278045 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 79 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000367 0.000115 0.009518 0.003085 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.970944e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1214.1944570294 207 469 207 64 64 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 0 439.86389999999983 AuxInfo=1/0/N:18,14,16,13,19,8,10,17,9,7,11,15,12,3,2,1,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:26BrBrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s5s7;s8;s1s7;s4s5s10;s9;s8;s6s11;s10;s2s13s15;s14;s3s16s18;s5;s13;s14;s16;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.765901 0.000000 7.301084 11.106569 0.000000 7.026006 7.589119 5.497503 0.000000 5.456512 5.297261 6.596034 2.320133 0.000000 3.035439 3.138065 9.732423 7.812906 5.641498 0.000000 3.009134 4.830786 6.308942 4.231303 2.470801 3.801264 0.000000 3.476203 6.304184 4.824874 3.740344 2.822569 5.098824 1.485495 0.000000 4.294401 4.232568 7.033823 3.635147 1.405193 4.240893 1.438854 2.485454 0.000000 4.875801 7.038251 4.248165 2.445892 2.413879 6.316659 2.522812 1.438225 2.840079 0.000000 1.981085 4.255225 7.310733 5.640974 3.729282 2.476126 1.432717 2.625793 2.426560 3.881982 0.000000 5.786438 6.634835 5.361985 1.269589 1.395262 6.598363 2.964568 2.562053 2.497226 1.484669 4.381010 0.000000 4.768230 2.898103 8.443106 4.721866 2.410652 3.723724 2.494137 3.806667 1.414595 4.251831 2.804025 3.737491 0.000000 3.228839 7.273071 4.242699 4.873126 4.233583 5.532607 2.580252 1.428054 3.820673 2.430988 3.197507 3.818402 5.041741 0.000000 2.858327 2.939583 8.702401 6.441135 4.260599 1.383164 2.530940 3.933293 2.858452 5.047221 1.431582 5.234228 2.469146 4.609471 0.000000 5.763011 8.451439 2.920917 2.837245 3.684896 7.577738 3.838325 2.496343 4.254814 1.417516 5.106180 2.455480 5.664088 2.816645 6.364456 0.000000 4.200710 1.961189 9.158727 6.000065 3.690747 2.444072 2.870243 4.347088 2.430352 5.142860 2.430291 4.919028 1.391902 5.338283 1.430771 6.547114 0.000000 4.446251 8.636278 2.925120 5.082851 5.061974 6.925105 3.866033 2.481238 4.954890 2.812248 4.595489 4.288913 6.269195 1.405402 6.011090 2.438969 6.690406 0.000000 5.576164 9.153319 1.957660 4.233448 4.836921 7.829249 4.351829 2.867580 5.123591 2.433034 5.384180 3.750220 6.524984 2.437251 6.760401 1.397907 7.203137 1.413295 0.000000 6.341114 5.272404 7.398261 2.489449 1.024382 6.160070 3.387514 3.846414 2.097577 3.335368 4.520039 2.051895 2.572555 5.253892 4.807369 4.490460 3.959536 6.048833 5.727702 0.000000 5.858697 2.983084 9.082527 4.774258 2.626097 4.600212 3.479497 4.659755 2.177432 4.846923 3.897993 4.020044 1.094230 5.968760 3.456653 6.217947 2.159501 7.118489 7.220021 2.338705 0.000000 2.482993 7.119085 5.059285 5.854119 4.916840 5.002414 2.839564 2.191162 4.225112 3.432206 2.948271 4.727758 5.251214 1.088211 4.303565 3.902913 5.265309 2.135106 3.405221 5.925846 6.264226 0.000000 6.800113 9.062969 3.071865 2.442811 3.971411 8.466001 4.677279 3.464625 4.830950 2.154855 6.018476 2.592959 6.196670 3.909395 7.199739 1.093988 7.222321 3.447847 2.192691 4.589001 6.593166 4.995554 0.000000 4.744563 9.406234 3.030043 6.149944 6.127604 7.437095 4.745972 3.464439 5.931351 3.905406 5.264509 5.380193 7.193729 2.167989 6.670550 3.430233 7.488194 1.093649 2.182101 7.120541 8.088134 2.447389 4.358889 0.000000 2.528720 4.143868 9.636751 8.297298 6.241732 1.016422 4.131400 5.243062 4.848803 6.567127 2.703770 7.051492 4.553836 5.421996 2.092201 7.724574 3.368362 6.765342 7.799902 6.865672 5.500173 4.736402 8.680924 7.144132 0.000000 4.039234 2.618326 10.686993 8.435368 6.186341 1.017073 4.613056 5.984775 4.815856 7.130949 3.386710 7.263916 4.024691 6.505060 2.084685 8.438838 2.639685 7.904432 8.766814 6.570529 4.724971 6.001267 9.282855 8.438326 1.757276 0.000000 C13H7Br3N2O 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 0 439.86389999999983 AuxInfo=1/0/N:18,14,16,13,19,8,10,17,9,7,11,15,12,3,2,1,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:26BrBrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s5s7;s8;s1s7;s4s5s10;s9;s8;s6s11;s10;s2s13s15;s14;s3s16s18;s5;s13;s14;s16;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3743043 0.0825740 0.0681453 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= 7875 NPrTT= 39435 LenC2= 7305 LenP2D= 24449. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 2.40D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 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= 203 203 203 203 203 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -723.321648998510 -722.689452406097 0.632196592413 -723.234138566826 -0.544686160728 -723.421948656637 -0.187810089811 -723.589675392138 -0.167726735501 -723.591005625076 -0.001330232939 -723.594732391915 -0.003726766838 -723.594952135584 -0.000219743670 -723.594973443789 -0.000021308205 -723.594979197949 -0.000005754160 -723.594979559003 -0.000000361054 -723.594979734037 -0.000000175035 -723.594979792571 -0.000000058534 -723.594979799220 -0.000000006649 -723.594979800173 -0.000000000953 -723.594979800281 -0.000000000108 -723.594979800312 -0.000000000031 -723.594979800326 -0.000000000013 -723.594979800 18 6.935658147849e+02 -4.096586183037e+03 1.465230931423e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=236387473. IVT= 149965 IEndB= 149965 NGot= 939524096 MDV= 707635976 LenX= 707635976 LenY= 707592686 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= 21528 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= 939523625 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=236245629. 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= 21528 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. 79 vectors produced by pass 0 Test12= 1.13D-14 1.23D-09 XBig12= 1.20D+03 1.96D+01. AX will form 79 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.13D-14 1.23D-09 XBig12= 2.21D+02 1.58D+00. 78 vectors produced by pass 2 Test12= 1.13D-14 1.23D-09 XBig12= 1.67D+00 2.04D-01. 78 vectors produced by pass 3 Test12= 1.13D-14 1.23D-09 XBig12= 3.84D-03 5.71D-03. 74 vectors produced by pass 4 Test12= 1.13D-14 1.23D-09 XBig12= 1.01D-06 8.14D-05. 22 vectors produced by pass 5 Test12= 1.13D-14 1.23D-09 XBig12= 1.26D-10 1.03D-06. 2 vectors produced by pass 6 Test12= 1.13D-14 1.23D-09 XBig12= 1.51D-14 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 411 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 406.940 -2.017 228.996 4.137 -8.109 75.698 749.160 -28.555 511.801 18.320 -31.574 117.580 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2068.699S 2018-03-25T21:10:49.000+02:00 -18.74397 -14.06286 -14.03310 -10.01673 -9.99580 -9.98832 -9.98720 -9.98521 -9.97553 -9.96376 -9.95635 -9.94456 -9.94376 -9.93636 -9.93105 -9.93070 -0.96323 -0.89322 -0.87976 -0.82012 -0.80646 -0.79424 -0.76718 -0.76063 -0.72125 -0.71366 -0.69385 -0.67384 -0.61803 -0.60065 -0.59454 -0.56358 -0.53514 -0.51706 -0.50641 -0.49762 -0.47243 -0.45540 -0.42767 -0.42360 -0.41930 -0.41515 -0.40754 -0.40267 -0.39578 -0.38504 -0.36806 -0.35925 -0.35589 -0.33509 -0.33361 -0.32748 -0.32069 -0.29578 -0.28735 -0.28555 -0.27772 -0.26083 -0.25656 -0.25060 -0.24636 -0.22134 -0.21973 -0.19001 -0.10095 -0.09017 -0.08409 -0.05817 -0.05224 -0.05153 -0.03289 0.00478 0.00799 0.02730 0.03230 0.03357 0.03985 0.04506 0.04923 0.05019 0.05538 0.05797 0.06697 0.08214 0.10083 0.11718 0.12174 0.13531 0.14633 0.14991 0.15770 0.16190 0.17514 0.17751 0.18694 0.19664 0.20485 0.22494 0.22925 0.24040 0.24623 0.25603 0.26397 0.26756 0.28160 0.28551 0.29646 0.29848 0.30634 0.31835 0.32610 0.32808 0.32876 0.33880 0.34433 0.35240 0.35511 0.36246 0.36649 0.37460 0.37903 0.38357 0.38605 0.38798 0.39056 0.39652 0.40724 0.41250 0.41642 0.41979 0.42870 0.42982 0.44398 0.45356 0.45565 0.46202 0.46897 0.48215 0.48890 0.50198 0.50359 0.51145 0.53208 0.53957 0.54125 0.54911 0.56036 0.59496 0.60942 0.61327 0.62436 0.65749 0.66518 0.67716 0.70307 0.73646 0.74837 0.76724 0.79081 0.80112 0.81710 0.82771 0.84519 0.86811 0.87950 0.90372 0.94000 0.94661 0.96100 0.97983 0.98841 1.00321 1.01911 1.04014 1.06810 1.08460 1.10310 1.11614 1.15491 1.17661 1.21235 1.25809 1.30870 1.33050 1.37611 1.42344 1.47960 1.71022 7.53862 7.91830 8.55741 22.22420 22.41141 22.48353 22.54316 22.55789 22.56690 22.60288 22.64227 22.67238 22.69552 22.71316 22.76355 22.77100 31.47503 31.50147 41.56606 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 Br Br O N N C C C C C C C C C C C C C H H H H H H H 0.023104 0.036024 0.026135 -0.256354 -0.440331 -0.698430 0.422196 0.340429 0.297011 0.096107 -0.671654 -0.021068 -0.435175 -0.340875 0.865163 -0.284588 -0.540534 -0.204100 -0.241045 0.340223 0.254354 0.235557 0.296848 0.253943 0.323497 0.323565 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 19 Br Br Br O N N C C C C C C C C C C C C C 0.023104 0.036024 0.026135 -0.256354 -0.100109 -0.051369 0.422196 0.340429 0.297011 0.096107 -0.671654 -0.021068 -0.180821 -0.105318 0.865163 0.012261 -0.540534 0.049843 -0.241045 0.00000 -1.88834873e+00 1.25140566e+00 -3.23268996e-01 4.06939913e+02 -2.01726307e+00 2.28995589e+02 4.13676704e+00 -8.10853965e+00 7.56979921e+01 -4.5193 -3.4044 -0.0004 -0.0003 0.0001 3.0032 22.2204 42.6046 75.1837 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 22.2149 42.5994 75.1837 84.3818 102.2126 137.8005 149.8374 163.9063 170.4837 207.3800 224.3867 242.8457 297.6570 311.6945 332.3509 335.9539 382.7256 391.8793 424.9934 437.6357 463.7407 486.1772 494.9280 507.9522 523.5570 534.9144 604.2778 644.2886 659.0752 668.6840 675.8878 718.4448 746.6357 757.4306 785.6985 787.9150 831.8120 861.4815 880.0051 934.7988 942.5003 970.9593 1030.0101 1073.1766 1083.3220 1096.3725 1160.6830 1219.2884 1236.4212 1276.8414 1281.2229 1307.4450 1366.0511 1378.6305 1385.1096 1400.8887 1431.1478 1468.9091 1484.0704 1540.2184 1554.3478 1591.1141 1603.5923 1628.1871 1633.0800 3156.6189 3165.1447 3167.6771 3216.2539 3519.4666 3539.9213 3681.4143 21.3735 9.0076 6.5663 10.9761 11.1386 14.6252 8.0160 15.7245 14.3081 6.7826 7.6602 13.6096 8.2643 4.9999 7.1564 6.5751 5.2646 5.7923 3.2100 1.1555 1.2314 5.6111 6.9274 6.1989 4.7055 3.4662 6.0977 2.6111 5.7533 4.7342 7.0291 2.2957 7.3533 5.0683 3.4242 7.4378 1.6641 1.5445 6.0294 7.1425 1.4283 1.3670 2.1837 2.3853 2.3334 4.7802 1.7466 2.3434 1.4507 1.5289 3.9859 3.1881 4.3121 7.6256 4.6012 4.7729 3.0567 3.0014 4.5189 7.2547 7.0221 4.4635 2.4372 3.2265 2.9089 1.0926 1.0916 1.0927 1.0923 1.0764 1.0452 1.1038 0.0062 0.0096 0.0219 0.0460 0.0686 0.1636 0.1060 0.2489 0.2450 0.1719 0.2272 0.4729 0.4314 0.2862 0.4657 0.4372 0.4543 0.5241 0.3416 0.1304 0.1560 0.7814 0.9998 0.9423 0.7600 0.5843 1.3119 0.6386 1.4724 1.2472 1.8919 0.6982 2.4152 1.7131 1.2454 2.7205 0.6784 0.6754 2.7510 3.6774 0.7476 0.7593 1.3650 1.6186 1.6135 3.3854 1.3863 2.0526 1.3066 1.4686 3.8550 3.2109 4.7410 8.5393 5.2011 5.5187 3.6886 3.8156 5.8640 10.1399 9.9956 6.6578 3.6926 5.0395 4.5708 6.4146 6.4435 6.4601 6.6571 7.8557 7.7171 8.8141 0.4031 0.5717 0.5110 0.8451 0.2253 0.1982 0.1612 0.6692 0.1169 8.4200 1.7796 1.5952 11.5732 2.4532 4.0196 11.8142 0.0223 2.5000 6.1407 2.1984 266.3339 1.3717 7.5219 18.9013 5.5928 3.5344 22.6991 22.7956 28.2586 9.6290 30.8732 22.6659 18.2388 72.3764 0.5517 35.6812 24.9679 34.2387 45.5418 14.6732 12.0595 1.5782 94.1840 30.2052 12.4138 8.8914 2.8942 17.9720 49.0196 11.8581 100.2319 11.7940 14.3604 90.6438 13.0608 20.7357 97.0204 46.5978 197.8216 20.5753 53.5411 34.9961 141.0607 600.7542 19.6359 1.7883 1.4147 5.1993 4.0408 41.7112 100.9386 51.1368 35 35 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.01 -0.02 0.20 0.03 0.00 -0.25 -0.02 -0.01 -0.24 0.00 0.07 0.47 0.00 0.02 0.28 0.01 0.01 -0.07 -0.01 0.00 0.14 -0.01 0.00 0.12 0.00 0.00 0.17 0.00 0.03 0.20 0.00 0.00 0.09 0.00 0.05 0.34 0.00 0.00 0.07 -0.04 -0.02 -0.02 0.01 0.00 -0.01 0.00 0.03 0.12 0.01 0.00 -0.04 -0.04 -0.03 -0.11 -0.02 0.00 -0.05 0.01 0.02 0.34 0.00 0.00 0.06 -0.06 -0.05 -0.08 0.01 0.05 0.18 -0.06 -0.05 -0.23 0.01 0.00 -0.05 0.01 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