Gaussian 09 GINC-KIMIK2030 CBGUSER 000244499 EM64L-G09RevD.01 24-Jan-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 367.93399999999986 0 1 AuxInfo=1/0/N:13,14,9,10,17,18,15,16,7,8,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30BrBrOOO1O1C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s5s7;s4s6s8;s9;s10s13;s3;s4;s1s15;s2s16;s9;s10;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20789.inp" -scrdir="/scratch/" chk=000244499.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 000244499 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 79 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 R30 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 13 13 14 15 15 15 16 16 16 17 17 18 18 17 18 11 15 12 16 11 12 8 9 11 10 12 13 19 14 20 14 21 22 17 23 24 18 25 26 27 28 29 30 1.9634 1.9648 1.3759 1.4616 1.3829 1.4619 1.2062 1.2061 1.4049 1.4 1.4951 1.4016 1.4909 1.399 1.0923 1.3983 1.0934 1.3976 1.091 1.0907 1.5129 1.1083 1.107 1.5193 1.104 1.1116 1.1119 1.1024 1.1111 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 11 12 8 8 9 7 7 10 7 7 13 8 8 14 3 3 5 4 4 6 9 9 14 10 10 13 3 3 3 17 17 23 4 4 4 18 18 25 1 1 1 15 15 27 2 2 2 16 16 29 3 4 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 9 11 11 10 12 12 13 19 19 14 20 20 5 7 7 6 8 8 14 21 21 13 22 22 17 23 24 23 24 24 18 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 117.3088 117.7585 120.082 122.0491 117.861 119.7591 120.7627 119.4702 119.8541 119.9818 120.1629 120.0136 119.5435 120.4417 122.5944 109.0729 128.2723 122.0575 108.659 129.2421 120.1735 119.7304 120.0961 120.1154 119.8005 120.0841 109.123 109.0708 101.3645 111.8091 114.2634 110.6142 104.7521 103.7109 109.8459 113.4336 114.2934 110.0846 111.6823 105.9345 107.4355 111.2803 112.0 108.2205 111.2833 107.2544 107.2253 110.7509 112.5042 107.5777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 11 16 16 12 12 12 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 7 7 19 19 8 8 20 20 9 9 21 21 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 3 3 3 3 3 4 4 4 4 4 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 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 15 15 15 12 12 16 16 16 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 5 7 17 23 24 6 8 18 25 26 10 12 10 12 13 19 13 19 3 5 3 5 14 20 14 20 4 6 4 6 14 21 14 21 13 22 13 22 10 22 10 22 1 27 28 1 27 28 1 27 28 2 29 30 2 29 30 2 29 30 9.2468 -173.3634 83.4226 -38.9835 -155.6921 -9.0305 173.1093 -112.8879 127.9327 10.2964 0.5758 -178.3961 179.5326 0.5607 -0.3223 179.2803 -179.3222 0.2805 64.1797 -118.6215 -116.8413 60.3574 -0.4488 179.1503 178.5365 -1.8644 -144.4103 37.9314 36.6149 -141.0435 -0.0592 179.8952 -179.6612 0.2932 0.0692 -179.9471 -179.5262 0.4575 0.1863 -179.7974 -179.7679 0.2484 71.0694 -47.0895 -168.3729 -168.1852 73.6559 -47.6275 -41.5778 -159.7367 78.9799 150.8503 31.641 -88.7926 -96.7377 144.0531 23.6195 30.5835 -88.6258 150.9407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 180 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 30 30 30 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= 8515 NPrTT= 42579 LenC2= 7931 LenP2D= 25957. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 206 RedAO= T EigKep= 6.71D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00434 0.00635 0.00746 0.01274 0.01309 0.01761 0.01912 0.02084 0.02091 0.02095 0.02108 0.02110 0.02114 0.02555 0.02722 0.04675 0.04840 0.05341 0.05389 0.05621 0.05718 0.05758 0.05880 0.06073 0.06768 0.08027 0.11332 0.11478 0.13479 0.13806 0.14798 0.15458 0.15590 0.15917 0.15952 0.15996 0.15999 0.16003 0.16040 0.16168 0.20620 0.21313 0.21444 0.22022 0.22746 0.22779 0.23564 0.24567 0.24715 0.24951 0.25166 0.25830 0.27738 0.30328 0.30630 0.31055 0.32383 0.32521 0.32550 0.32782 0.32917 0.33041 0.33259 0.33309 0.33416 0.34090 0.34442 0.34552 0.34702 0.34749 0.36475 0.36676 0.41152 0.41617 0.44869 0.45655 0.45805 0.45996 0.48530 0.51625 0.68433 0.83707 1.00076 RFO step: Lambda=-1.24658761D-07. 1 2 0.00112061 0.00000088 0.00000072 0.00000007 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 R29 R30 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 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.83996 3.82621 2.64311 2.80808 2.64936 2.82290 2.36515 2.37123 2.69353 2.67264 2.84037 2.68099 2.82208 2.66767 2.06831 2.66389 2.06511 2.67137 2.06924 2.06888 2.87408 2.09382 2.08147 2.89049 2.07985 2.08393 2.07762 2.08041 2.07812 2.07757 2.03369 2.03484 2.08676 2.15819 2.03823 2.08417 2.09991 2.09558 2.10421 2.07693 2.10201 2.10491 2.07022 2.10790 2.16562 1.93616 2.17678 2.14280 1.94740 2.19226 2.09352 2.09081 2.09886 2.09196 2.09275 2.09834 1.92176 1.89409 1.85271 1.91152 1.96095 1.92109 1.89348 1.82579 1.91204 1.95089 1.94275 1.93462 1.95518 1.83968 1.82200 1.95176 1.93842 1.95071 1.88817 1.84903 1.84525 1.96875 1.96107 1.94274 0.18059 -3.06008 1.89663 -0.19543 -2.25986 0.01760 -3.08508 -1.60595 2.59271 0.51805 0.04141 -3.01020 -3.09521 0.13636 -0.03749 3.11247 3.09947 -0.03376 1.04989 -2.19154 -2.08686 0.95490 -0.01498 -3.13786 3.03686 -0.08602 -2.91059 0.27125 0.32158 -2.77977 0.00664 -3.13438 3.13975 -0.00127 -0.01589 -3.14049 3.10659 -0.01802 0.02018 -3.13846 -3.12199 0.00256 1.25859 -0.80231 -2.99472 -2.94314 1.27915 -0.91326 -0.80250 -2.86340 1.22738 -3.05798 1.18575 -1.02758 -1.05374 -3.09320 0.97665 1.12014 -0.91932 -3.13265 0.00000 0.00001 0.00013 -0.00001 -0.00004 0.00008 -0.00004 0.00007 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00008 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00005 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00003 0.00004 0.00002 0.00004 0.00004 0.00007 0.00005 0.00002 0.00003 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00000 0.00002 -0.00001 0.00000 0.00005 -0.00006 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00004 0.00008 -0.00006 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00002 -0.00004 -0.00002 0.00001 0.00002 0.00005 0.00004 0.00000 -0.00004 0.00003 -0.00008 0.00005 0.00044 0.00017 0.00045 0.00048 0.00044 0.00040 0.00032 0.00009 0.00013 0.00008 0.00007 0.00017 0.00012 0.00022 -0.00004 -0.00001 -0.00009 -0.00006 -0.00026 -0.00053 -0.00021 -0.00048 -0.00005 -0.00003 -0.00014 -0.00012 0.00017 0.00009 0.00028 0.00019 -0.00001 0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00027 0.00032 0.00024 0.00023 0.00029 0.00020 0.00025 0.00030 0.00022 0.00104 0.00099 0.00097 0.00102 0.00097 0.00095 0.00104 0.00099 0.00097 0.00004 0.00009 0.00024 -0.00010 -0.00020 0.00017 -0.00017 0.00000 -0.00005 -0.00006 0.00000 -0.00005 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00006 0.00002 -0.00001 0.00005 -0.00005 0.00002 0.00002 0.00000 -0.00003 0.00000 0.00010 0.00011 0.00004 -0.00015 0.00011 0.00000 -0.00012 0.00013 -0.00004 0.00011 -0.00006 -0.00002 0.00003 -0.00001 0.00006 -0.00017 0.00014 0.00001 0.00006 -0.00008 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00015 0.00008 -0.00011 -0.00006 -0.00007 0.00001 0.00021 -0.00030 0.00001 -0.00007 0.00009 0.00004 -0.00001 -0.00005 -0.00001 0.00010 -0.00001 -0.00004 0.00005 -0.00005 -0.00013 0.00013 -0.00001 -0.00002 0.00011 0.00041 -0.00135 -0.00142 -0.00141 -0.00032 -0.00017 0.00026 0.00040 0.00051 -0.00010 -0.00022 -0.00038 -0.00050 0.00003 0.00005 0.00029 0.00031 0.00184 0.00213 0.00156 0.00186 0.00006 0.00005 0.00017 0.00016 -0.00064 -0.00048 -0.00076 -0.00060 0.00007 0.00004 0.00005 0.00002 0.00004 0.00002 0.00005 0.00003 -0.00010 -0.00008 -0.00007 -0.00005 -0.00041 -0.00041 -0.00043 -0.00025 -0.00026 -0.00027 -0.00033 -0.00033 -0.00035 0.00073 0.00068 0.00061 0.00046 0.00041 0.00034 0.00053 0.00048 0.00041 0.00007 0.00012 0.00028 -0.00008 -0.00016 0.00021 -0.00010 0.00005 -0.00003 -0.00003 -0.00002 -0.00004 0.00006 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00002 -0.00001 0.00007 -0.00005 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00003 0.00016 0.00004 -0.00014 0.00010 0.00000 -0.00007 0.00007 -0.00004 0.00008 -0.00004 -0.00002 0.00002 0.00000 0.00005 -0.00015 0.00010 0.00010 0.00000 -0.00010 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00010 0.00008 -0.00007 -0.00006 -0.00007 0.00002 0.00018 -0.00029 0.00002 -0.00010 0.00009 0.00007 -0.00003 -0.00008 -0.00003 0.00011 0.00000 0.00001 0.00009 -0.00004 -0.00017 0.00015 -0.00009 0.00004 0.00056 0.00059 -0.00090 -0.00094 -0.00097 0.00008 0.00015 0.00035 0.00053 0.00059 -0.00003 -0.00005 -0.00026 -0.00028 -0.00001 0.00004 0.00020 0.00025 0.00157 0.00160 0.00135 0.00137 0.00002 0.00003 0.00003 0.00004 -0.00046 -0.00040 -0.00048 -0.00042 0.00006 0.00006 0.00001 0.00001 0.00004 0.00003 0.00003 0.00002 -0.00008 -0.00006 -0.00007 -0.00006 -0.00014 -0.00009 -0.00019 -0.00002 0.00003 -0.00007 -0.00008 -0.00003 -0.00013 0.00178 0.00168 0.00158 0.00148 0.00138 0.00128 0.00157 0.00147 0.00137 3.84002 3.82634 2.64339 2.80800 2.64920 2.82310 2.36505 2.37129 2.69350 2.67261 2.84035 2.68095 2.82214 2.66769 2.06831 2.66390 2.06512 2.67136 2.06923 2.06888 2.87404 2.09384 2.08146 2.89056 2.07980 2.08394 2.07762 2.08041 2.07809 2.07757 2.03372 2.03500 2.08680 2.15805 2.03832 2.08418 2.09984 2.09565 2.10417 2.07701 2.10197 2.10489 2.07024 2.10790 2.16567 1.93601 2.17688 2.14289 1.94740 2.19216 2.09353 2.09078 2.09888 2.09197 2.09273 2.09836 1.92186 1.89417 1.85264 1.91145 1.96089 1.92111 1.89366 1.82550 1.91206 1.95079 1.94285 1.93469 1.95515 1.83960 1.82198 1.95187 1.93842 1.95072 1.88827 1.84899 1.84508 1.96891 1.96098 1.94278 0.18115 -3.05949 1.89572 -0.19636 -2.26083 0.01768 -3.08493 -1.60560 2.59324 0.51864 0.04138 -3.01025 -3.09547 0.13608 -0.03750 3.11251 3.09967 -0.03351 1.05147 -2.18994 -2.08551 0.95627 -0.01496 -3.13784 3.03689 -0.08598 -2.91105 0.27085 0.32110 -2.78019 0.00670 -3.13432 3.13976 -0.00126 -0.01585 -3.14047 3.10662 -0.01800 0.02010 -3.13852 -3.12207 0.00250 1.25845 -0.80240 -2.99491 -2.94315 1.27918 -0.91332 -0.80258 -2.86344 1.22725 -3.05620 1.18743 -1.02600 -1.05226 -3.09182 0.97793 1.12171 -0.91784 -3.13127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000021 0.004657 0.001121 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.131580e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 13 13 14 15 15 15 16 16 16 17 17 18 18 17 18 11 15 12 16 11 12 8 9 11 10 12 13 19 14 20 14 21 22 17 23 24 18 25 26 27 28 29 30 2.032 2.0247 1.3987 1.486 1.402 1.4938 1.2516 1.2548 1.4254 1.4143 1.5031 1.4187 1.4934 1.4117 1.0945 1.4097 1.0928 1.4136 1.095 1.0948 1.5209 1.108 1.1015 1.5296 1.1006 1.1028 1.0994 1.1009 1.0997 1.0994 -DE/DX = 0.0|-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 = 0.0001|-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 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 A46 A47 A48 A49 A50 11 12 8 8 9 7 7 10 7 7 13 8 8 14 3 3 5 4 4 6 9 9 14 10 10 13 3 3 3 17 17 23 4 4 4 18 18 25 1 1 1 15 15 27 2 2 2 16 16 29 3 4 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 9 11 11 10 12 12 13 19 19 14 20 20 5 7 7 6 8 8 14 21 21 13 22 22 17 23 24 23 24 24 18 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 116.5219 116.5878 119.5626 123.6552 116.7817 119.4143 120.3162 120.068 120.5625 118.9994 120.4363 120.6025 118.6146 120.774 124.0808 110.9339 124.7204 122.7731 111.5777 125.6075 119.9498 119.7946 120.2555 119.8607 119.9059 120.2262 110.1085 108.5235 106.1524 109.5219 112.3544 110.0703 108.4883 104.6099 109.5517 111.7778 111.3116 110.8457 112.0236 105.406 104.3932 111.8277 111.0632 111.7677 108.1844 105.9417 105.7248 112.8012 112.3611 111.3109 -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 = 0.0|-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 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 15 15 11 11 11 16 16 12 12 12 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 7 7 19 19 8 8 20 20 9 9 21 21 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 3 3 3 3 3 4 4 4 4 4 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 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 11 11 15 15 15 12 12 16 16 16 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 5 7 17 23 24 6 8 18 25 26 10 12 10 12 13 19 13 19 3 5 3 5 14 20 14 20 4 6 4 6 14 21 14 21 13 22 13 22 10 22 10 22 1 27 28 1 27 28 1 27 28 2 29 30 2 29 30 2 29 10.3471 -175.3297 108.6687 -11.1971 -129.4807 1.0085 -176.762 -92.0142 148.5513 29.6818 2.3727 -172.4719 -177.3425 7.8129 -2.148 178.3314 177.5865 -1.9342 60.1545 -125.566 -119.568 54.7115 -0.8582 -179.7863 173.9994 -4.9287 -166.7643 15.5414 18.4249 -159.2693 0.3805 -179.5867 179.8942 -0.0729 -0.9102 -179.937 177.9946 -1.0322 1.1561 -179.8202 -178.8769 0.1468 72.1118 -45.9691 -171.5847 -168.6293 73.2898 -52.3257 -45.98 -164.0609 70.3235 -175.2091 67.9385 -58.8761 -60.375 -177.2274 55.958 64.1794 -52.6729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 367.93399999999986 AuxInfo=1/0/N:13,14,9,10,17,18,15,16,7,8,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30BrBrOOO1O1C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s5s7;s4s6s8;s9;s10s13;s3;s4;s1s15;s2s16;s9;s10;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.017289 0.000000 3.314235 5.647307 0.000000 3.990618 4.081113 3.970606 0.000000 4.859317 7.427182 2.266305 5.161656 0.000000 3.198615 4.705087 3.063622 2.266641 3.566171 0.000000 5.045655 6.785366 2.339452 3.574807 2.434006 3.063742 0.000000 4.831429 6.019916 2.999616 2.335432 3.510258 2.439746 1.404945 0.000000 6.367129 8.052449 3.381007 4.705214 3.107896 4.428538 1.399996 2.430154 0.000000 6.027097 6.727945 4.295427 2.741965 4.738591 3.577412 2.427589 1.401605 2.802402 0.000000 4.299753 6.602634 1.375926 4.173457 1.206196 2.970965 1.495126 2.537438 2.480280 3.813871 0.000000 3.726753 4.778258 3.039888 1.382889 3.849012 1.206114 2.517775 1.490854 3.800505 2.498635 2.960934 0.000000 7.311606 8.590106 4.568045 4.914421 4.446010 5.137286 2.422259 2.800653 1.399048 2.422752 3.773578 4.291219 0.000000 7.166190 8.001138 4.936169 4.106033 5.114099 4.795664 2.798431 2.424969 2.424094 1.398315 4.292846 3.785143 1.397613 0.000000 2.887739 5.678234 1.461640 4.962208 2.717349 3.718826 3.708877 4.345474 4.707946 5.691464 2.423820 4.070208 5.970630 6.383336 0.000000 3.543460 2.887104 4.697830 1.461924 6.025970 2.723562 4.835399 3.708425 6.063911 4.190736 5.130237 2.435730 6.364689 5.561318 5.350371 0.000000 1.963435 4.958220 2.423681 4.726384 3.298980 3.149547 4.333859 4.617995 5.555459 5.997045 3.136578 3.878171 6.741462 6.927621 1.512933 4.776473 0.000000 3.333413 1.964755 4.776374 2.361459 6.550180 3.729938 5.362179 4.415627 6.529636 4.913139 5.553191 3.356916 6.871671 6.163431 5.307055 1.519258 4.909299 0.000000 6.816241 8.761749 3.600922 5.665917 2.985771 5.149161 2.163660 3.419955 1.092284 3.894669 2.671112 4.679142 2.164739 3.414401 4.738312 6.966096 5.756610 7.357688 0.000000 6.232165 6.462417 5.038641 2.455796 5.629028 3.790383 3.416444 2.161328 3.895761 1.093401 4.695670 2.696826 3.416243 2.167972 6.368912 3.776998 6.491171 4.592256 4.988037 0.000000 8.333395 9.627553 5.453372 5.974188 5.186138 6.212293 3.409781 3.891694 2.159095 3.411838 4.638700 5.382206 1.091048 2.161711 6.813626 7.429048 7.686670 7.892385 2.488956 4.318546 0.000000 8.104053 8.674284 5.996995 4.762696 6.187560 5.704881 3.889126 3.412251 3.412618 2.158897 5.383478 4.656142 2.161294 1.090698 7.449881 6.172548 7.975753 6.768253 4.315310 2.494370 2.491459 0.000000 3.884023 6.758305 2.103141 5.862241 2.408910 4.420420 4.016385 4.909684 4.807634 6.247370 2.574496 4.827703 6.165845 6.778998 1.108268 6.343599 2.182450 6.391324 4.601824 7.030469 6.904851 7.862319 0.000000 2.974243 5.504771 1.999881 5.297200 3.686284 4.450370 4.322670 4.897421 5.226912 6.153533 3.229844 4.637931 6.417699 6.814645 1.107004 5.599463 2.211538 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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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21883 0.74836 0.93740 1.36315 1.34698 0.19061 0.54695 0.55564 0.03164 0.02271 0.02845 1.21380 0.76932 1.32102 0.96958 1.36788 0.50514 0.18208 0.56364 0.00808 0.02496 0.01839 1.13236 0.85930 0.95018 0.88237 1.22926 1.01357 1.19604 0.40615 0.18447 0.38136 1.13235 0.85932 0.94766 0.88863 1.00376 1.18237 1.25362 0.15899 0.38825 0.46108 1.13246 0.85920 0.97464 0.84045 1.06505 1.26138 1.08316 0.25010 0.38249 0.33424 1.13243 0.85920 0.97079 0.85253 1.28637 1.09045 1.03883 0.42538 0.23535 0.31077 1.17428 0.81375 0.75648 0.43131 0.90492 0.90722 0.81683 -0.13312 -0.05437 0.14525 1.17429 0.81377 0.75485 0.46016 0.89588 0.91597 0.81978 -0.06870 -0.08154 0.16351 1.17436 0.81399 0.75476 0.54584 0.92435 0.91633 0.78635 0.19951 0.03695 0.22938 1.17437 0.81397 0.75596 0.54320 0.93188 0.91408 0.77584 0.18218 0.01409 0.22308 1.17450 0.81371 0.80221 0.26213 0.82400 0.89930 0.76994 0.12664 0.10246 0.13150 1.17451 0.81372 0.80272 0.24236 0.82780 0.87275 0.79019 0.06226 0.11590 0.13369 1.17440 0.81411 0.75871 0.51374 0.90897 0.93307 0.77424 0.05687 0.07716 0.21045 1.17439 0.81412 0.75706 0.51595 0.90097 0.94443 0.77542 0.01065 0.14051 0.19177 1.17441 0.81414 0.75117 0.59895 0.96594 0.68026 0.94798 0.17854 0.02037 0.15243 1.17440 0.81413 0.75016 0.60862 0.82107 0.85684 0.91652 0.06292 0.14723 0.08588 1.17435 0.81420 0.72250 0.80483 0.74834 0.95754 0.92711 0.10322 0.26062 0.17603 1.17442 0.81413 0.73039 0.79260 0.95692 0.74093 0.91420 0.30701 0.13198 0.15304 0.51462 0.22473 0.51244 0.22004 0.51674 0.24092 0.51686 0.24153 0.50693 0.24563 0.51008 0.23076 0.51440 0.23909 0.49930 0.21798 0.50001 0.17377 0.50855 0.20980 0.50109 0.18171 0.51079 0.19465 0.1469 3.4961 1.5040 3.8087 -121.8789 -112.9707 -125.8004 8.0526 -8.9643 -0.8481 -1.6623 7.2460 -5.5837 8.0526 -8.9643 -0.8481 -143.1652 254.2682 20.7400 -108.7237 104.6421 19.0896 -49.0194 65.7073 11.4232 -1.3678 -3865.1147 -3813.8968 -475.0003 859.7911 -33.8471 878.9844 104.6583 56.6955 53.6122 -1304.5316 -698.4991 -778.8734 40.7838 -27.0304 284.3494 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 0 0 0 0 367.93399999999986 AuxInfo=1/0/N:13,14,9,10,17,18,15,16,7,8,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30BrBrOOO1O1C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s5s7;s4s6s8;s9;s10s13;s3;s4;s1s15;s2s16;s9;s10;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.042852 0.000000 3.418466 6.859337 0.000000 5.022450 4.252398 4.316150 0.000000 5.413031 8.329945 2.341933 5.366410 0.000000 4.024257 4.936118 2.873002 2.333379 3.535892 0.000000 5.455332 7.472573 2.391180 3.712317 2.443078 2.966454 0.000000 5.382259 6.435244 3.061179 2.394933 3.594569 2.446791 1.425357 0.000000 6.682567 8.791626 3.449413 4.845475 3.048359 4.356220 1.414301 2.453785 0.000000 6.547945 6.978484 4.363286 2.750845 4.812133 3.674804 2.455743 1.418719 2.820366 0.000000 4.682721 7.490966 1.398674 4.372293 1.251585 2.827370 1.503061 2.581752 2.484988 3.861905 0.000000 4.558406 5.059099 3.134612 1.401983 3.967932 1.254802 2.531944 1.493380 3.820554 2.523090 3.017365 0.000000 7.648653 9.189498 4.643746 5.027022 4.419151 5.141978 2.454271 2.835816 1.411672 2.443330 3.798670 4.324537 0.000000 7.585565 8.371919 5.011401 4.158717 5.147603 4.869463 2.836575 2.456861 2.446163 1.409669 4.337085 3.818686 1.413628 0.000000 2.959734 7.141161 1.485973 5.379152 2.787100 3.595127 3.770335 4.450043 4.764017 5.802293 2.453686 4.234941 6.044608 6.480969 0.000000 4.941400 2.893479 5.128318 1.493813 6.237374 2.764186 4.982121 3.778963 6.219092 4.226157 5.350831 2.464087 6.494546 5.634559 5.888608 0.000000 2.032017 6.014379 2.464800 5.111928 3.781496 3.279686 4.582438 4.869305 5.800204 6.241331 3.418348 4.170121 6.987530 7.173483 1.520900 5.229809 0.000000 4.047411 2.024745 5.147666 2.453616 6.721813 3.406181 5.581133 4.523424 6.857167 5.078104 5.748999 3.255309 7.229467 6.449182 5.714065 1.529581 4.897282 0.000000 7.040619 9.622081 3.657010 5.822153 2.852368 5.031072 2.167736 3.440762 1.094501 3.914820 2.650508 4.693347 2.180862 3.441130 4.760555 7.139674 5.981812 7.712811 0.000000 6.810734 6.461031 5.101384 2.367152 5.715798 3.938052 3.438735 2.166106 3.912893 1.092811 4.742494 2.712539 3.439238 2.181240 6.488161 3.734430 6.718892 4.663411 5.007251 0.000000 8.616324 10.266800 5.529366 6.093847 5.131185 6.214393 3.443194 3.930758 2.174394 3.437348 4.658861 5.418688 1.094993 2.181102 6.876707 7.567689 7.925437 8.299998 2.510227 4.348710 0.000000 8.515717 8.935520 6.073465 4.789103 6.224000 5.810729 3.931365 3.446722 3.439693 2.173634 5.431589 4.693590 2.180632 1.094805 7.550664 6.221065 8.215541 7.062860 4.348922 2.514732 2.516490 0.000000 3.941493 7.912956 2.117054 6.004149 2.274189 3.989368 3.967820 4.850678 4.823439 6.218243 2.480830 4.736339 6.195120 6.788581 1.108000 6.534977 2.160335 6.539373 4.636821 6.983773 6.955476 7.879896 0.000000 3.036278 7.693277 2.081348 6.083409 3.569854 4.540681 4.394607 5.124290 5.217948 6.386222 3.195456 5.033977 6.461100 6.962964 1.101467 6.624679 2.191040 6.264959 5.119164 7.089563 7.213459 8.000989 1.810670 0.000000 5.978193 3.066764 6.138801 2.066938 7.148779 3.733024 5.726674 4.410268 6.855199 4.544674 6.268391 3.277055 6.936479 5.909592 6.967152 1.100612 6.329444 2.190920 7.838213 3.821116 7.969086 6.326541 7.596672 7.697102 0.000000 4.940331 3.098285 5.086844 2.133110 5.910035 2.399306 5.045130 4.006015 6.345539 4.667564 5.202977 2.567051 6.775519 6.055360 5.676224 1.102770 4.897624 2.186733 7.185607 4.326308 7.856861 6.729450 6.186062 6.529668 1.814182 0.000000 2.554372 5.428129 2.639205 4.417949 3.628327 2.410874 4.287214 4.381320 5.609228 5.754167 3.268286 3.477436 6.730852 6.791352 2.182961 4.438850 1.099427 4.337390 5.917338 6.151856 7.724156 7.817800 2.609411 3.097541 5.521888 3.963291 0.000000 2.540323 6.565963 3.425095 6.122834 4.405077 4.209167 5.563664 5.924703 6.729944 7.311918 4.285366 5.198016 7.973475 8.224585 2.174548 6.101367 1.100907 5.710986 6.804671 7.792586 8.879673 9.278188 2.462550 2.615897 7.189886 5.666460 1.821661 0.000000 2.957302 2.555785 4.369388 2.803240 6.084518 3.021434 5.225383 4.400215 6.555901 5.211047 5.141251 3.137397 7.120044 6.536459 4.760851 2.202878 3.873033 1.099695 7.303691 5.020722 8.193451 7.275855 5.626124 5.273035 3.119462 2.524562 3.424845 4.669138 0.000000 4.458890 2.552421 5.521668 2.723165 7.263641 4.139794 5.846753 4.732314 7.008504 5.061047 6.182380 3.710001 7.230183 6.359582 6.214211 2.197233 5.554535 1.099403 7.905129 4.555738 8.257312 6.863796 7.121163 6.631216 2.542928 3.113567 5.133807 6.418728 1.815707 0.000000 0.3006208 0.1545082 0.1099580 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8515 NPrTT= 42579 LenC2= 7859 LenP2D= 25489. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 206 RedAO= T EigKep= 7.33D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -790.833016117990 -790.726946556836 0.106069561153 -791.021189192335 -0.294242635499 -791.083617875512 -0.062428683177 -791.149028217970 -0.065410342458 -791.152280533802 -0.003252315832 -791.152648454661 -0.000367920858 -791.152724353253 -0.000075898593 -791.152742645924 -0.000018292671 -791.152743829039 -0.000001183115 -791.152743980482 -0.000000151443 -791.152743994132 -0.000000013651 -791.152743994684 -0.000000000552 -791.152743994720 -0.000000000035 -791.152743994775 -0.000000000055 -791.152743995 15 7.707434111083e+02 -4.417388229958e+03 1.566202758679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886339. IVT= 148390 IEndB= 148390 NGot= 939524096 MDV= 712072526 LenX= 712072526 LenY= 712029649 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.77986944e-02 1.37545224e+00 5.91718234e-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 27 28 29 30 35 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002877361 -0.009798004 0.002616002 0.022441527 -0.012608952 0.002238000 0.016826948 0.007073729 0.012057104 0.007414397 0.015694035 0.007003729 -0.057983753 -0.016135474 -0.035152043 -0.028677198 -0.050436734 -0.036738635 -0.009700927 -0.005388968 -0.003818482 0.003497129 -0.007427383 -0.001893052 -0.008675038 0.000737298 0.001027178 0.009792538 0.005181824 -0.001627590 0.043371156 0.019935563 0.023841931 0.011657674 0.047690842 0.026897018 -0.008553382 0.007284448 0.004973858 0.005957535 0.009648620 -0.001264008 -0.003730202 -0.003401533 0.011982224 0.003332611 0.000736978 -0.012925931 -0.016996927 -0.004434949 -0.015145360 -0.000161728 0.013280170 0.014115821 -0.001292938 -0.001106861 0.000342696 -0.000304047 -0.000660973 -0.000153644 -0.001505370 0.002080651 0.001114031 0.000864206 0.002788827 -0.000268717 0.001448268 -0.001882019 -0.001372599 -0.002445906 -0.006927500 -0.004919364 0.003581659 -0.005730701 0.000590655 0.002385279 0.002784909 0.005324314 0.000416070 -0.002609550 0.006646486 0.000508177 -0.000398928 0.002967369 0.003105594 -0.003938483 -0.006679401 0.000549285 -0.002030884 -0.001779590 0.057983753 0.014699646 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -791.184970337733 -791.185114624269 -0.000144286536 -791.185115064070 -0.000000439801 -791.185115200194 -0.000000136124 -791.185115485947 -0.000000285754 -791.185115513667 -0.000000027720 -791.185115516807 -0.000000003140 -791.185115516943 -0.000000000136 -791.185115516944 -0.000000000001 -791.185115517 9 7.697997872898e+02 -4.335853979217e+03 1.525874975456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886339. IVT= 148390 IEndB= 148390 NGot= 939524096 MDV= 712072526 LenX= 712072526 LenY= 712029649 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.826393 -18.816160 -18.780902 -18.774535 -10.051292 -10.045805 -9.977143 -9.973940 -9.960319 -9.959029 -9.955068 -9.954552 -9.938343 -9.937313 -9.936897 -9.935868 -1.027196 -1.019268 -0.950478 -0.944284 -0.814544 -0.766302 -0.762232 -0.729194 -0.722464 -0.691090 -0.687148 -0.624763 -0.605075 -0.583124 -0.572571 -0.538233 -0.516855 -0.501540 -0.477899 -0.453382 -0.448901 -0.442132 -0.430655 -0.427850 -0.419234 -0.410919 -0.409091 -0.401590 -0.390138 -0.379877 -0.374333 -0.363777 -0.352776 -0.350758 -0.344593 -0.337334 -0.334117 -0.315684 -0.305263 -0.281747 -0.268093 -0.263410 -0.258478 -0.250977 -0.249896 -0.247969 -0.245590 -0.242806 -0.237713 -0.110403 -0.078437 -0.064384 -0.059539 -0.043227 -0.019284 0.030106 0.033992 0.036904 0.041935 0.045195 0.051161 0.056507 0.067685 0.083466 0.089610 0.103690 0.112519 0.114324 0.116583 0.121959 0.127729 0.141477 0.143552 0.156419 0.163095 0.164358 0.168186 0.186790 0.188518 0.192558 0.199673 0.207082 0.215540 0.232307 0.235195 0.239118 0.250839 0.259121 0.264630 0.272845 0.274432 0.280739 0.287689 0.292918 0.297459 0.305320 0.314929 0.319592 0.334607 0.338284 0.345224 0.348144 0.365918 0.366861 0.374686 0.378705 0.385546 0.389343 0.394737 0.402767 0.407109 0.425657 0.430900 0.433153 0.439894 0.448658 0.464093 0.470264 0.471466 0.479137 0.484882 0.496099 0.500205 0.515210 0.542255 0.544391 0.557700 0.593284 0.611385 0.614802 0.655163 0.668534 0.685492 0.706711 0.712142 0.738988 0.760859 0.782056 0.821310 0.837540 0.857498 0.861881 0.873239 0.888542 0.903784 0.914656 0.924836 0.935826 0.952772 0.974194 0.991642 0.999110 1.020559 1.044369 1.061580 1.090045 1.112857 1.124112 1.133364 1.154798 1.177783 1.202236 1.231980 1.254285 1.263587 1.297923 1.308931 1.453207 1.634058 1.646898 1.715840 1.782102 6.342004 6.389009 22.248458 22.457377 22.464124 22.470053 22.528221 22.553403 22.575781 22.580118 22.587551 22.652355 22.676260 22.758071 41.480430 41.493348 41.521551 41.567652 29.115708 29.115728 29.116466 29.116947 15.955641 15.955771 15.958599 15.958247 15.957981 15.957673 15.953185 15.952843 15.955592 15.954339 15.954192 15.955652 2.472073 2.490979 2.805906 2.808117 1.530094 0.956131 0.994818 1.538849 1.522494 1.356717 1.373499 1.622773 1.584044 1.482208 1.522737 1.441899 1.688976 1.432418 1.520840 1.205401 1.420572 1.363783 1.689744 1.423525 1.817272 1.356830 1.826005 1.524360 1.284967 1.337937 1.404111 1.514942 1.457076 1.113098 1.235228 1.462685 1.372715 1.943498 1.913034 2.241967 2.211495 1.614441 1.361527 1.873752 0.936579 0.873410 1.174492 0.844274 2.021042 1.856613 1.731630 1.439224 1.294699 2.104199 1.933907 0.494573 0.438607 1.168704 1.161559 1.512444 0.562096 0.977510 0.587576 1.863962 1.408381 1.248092 1.241694 1.184766 1.128303 1.346006 1.607683 1.302840 1.287025 1.355260 1.628425 1.450448 1.378946 1.301954 1.340298 1.414925 1.557528 1.623732 1.913109 1.408106 1.552482 1.244674 1.343421 1.634022 1.440592 1.527834 1.658443 1.420193 1.880940 1.417775 1.861663 1.588165 1.501900 1.553008 1.640466 1.565813 1.739907 1.819304 1.878549 1.707705 1.691637 1.599147 1.957795 2.047235 1.930884 2.070385 1.685565 2.143946 1.735455 1.697983 1.671821 1.988348 1.545048 1.427914 1.617594 1.784472 2.453485 1.815569 1.544701 1.693225 2.361094 2.103544 1.862352 2.899640 1.928593 2.496173 2.426008 2.468619 2.175897 2.578841 2.624874 2.547781 2.632486 2.702478 2.644905 2.792333 2.715302 2.814885 2.752186 2.747210 2.859847 2.917278 2.776533 2.847458 2.882452 2.727975 2.954911 2.992486 2.841568 2.932833 2.802831 2.638873 2.620168 2.640495 2.930432 2.779296 2.769157 3.073024 2.927344 2.951707 2.900186 2.916179 2.839350 2.946499 5.049719 5.160257 5.181032 5.419984 3.076555 3.080688 57.409400 57.405375 57.404322 57.403821 57.400059 57.403801 57.397255 57.379292 57.381066 57.395139 57.397375 57.383620 105.850702 105.848297 105.842263 105.838344 7.697997872898D+02 PT5538.100S 2018-01-24T11:22:35.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br Br O O O O C C C C C C C C C C C C H H H H H H H H H H H H 0.009271 0.056112 -0.235072 -0.276020 -0.183163 -0.202104 0.237436 0.152033 -0.381826 -0.328661 0.093596 0.164090 -0.221725 -0.225256 -0.284199 -0.237765 -0.688723 -0.715606 0.260648 0.267525 0.242335 0.241608 0.247441 0.259165 0.246510 0.282714 0.326222 0.281645 0.317204 0.294567 0.00000 -10.04580 -9.97714 -9.97394 -9.96032 -9.95903 -9.95507 -9.95455 -9.93834 -9.93731 -9.93690 -9.93587 -1.02720 -1.01927 -0.95048 -0.94428 -0.81454 -0.76630 -0.76223 -0.72919 -0.72246 -0.69109 -0.68715 -0.62476 -0.60508 -0.58312 -0.57257 -0.53823 -0.51685 -0.50154 -0.47790 -0.45338 -0.44890 -0.44213 -0.43066 -0.42785 -0.41923 -0.41092 -0.40909 -0.40159 -0.39014 -0.37988 -0.37433 -0.36378 -0.35278 -0.35076 -0.34459 -0.33733 -0.33412 -0.31568 -0.30526 -0.28175 -0.26809 -0.26341 -0.25848 -0.25098 -0.24990 -0.24797 -0.24559 -0.24281 -0.23771 -0.11040 -0.07844 -0.06438 -0.05954 -0.04323 -0.01928 0.03011 0.03399 0.03690 0.04194 0.04520 0.05116 0.05651 0.06768 0.08347 0.08961 0.10369 0.11252 0.11432 0.11658 0.12196 0.12773 0.14148 0.14355 0.15642 0.16309 0.16436 0.16819 0.18679 0.18852 0.19256 0.19967 0.20708 0.21554 0.23231 0.23520 0.23912 0.25084 0.25912 0.26463 0.27284 0.27443 0.28074 0.28769 0.29292 0.29746 0.30532 0.31493 0.31959 0.33461 0.33828 0.34522 0.34814 0.36592 0.36686 0.37469 0.37870 0.38555 0.38934 0.39474 0.40277 0.40711 0.42566 0.43090 0.43315 0.43989 0.44866 0.46409 0.47026 0.47147 0.47914 0.48488 0.49610 0.50021 0.51521 0.54225 0.54439 0.55770 0.59328 0.61139 0.61480 0.65516 0.66853 0.68549 0.70671 0.71214 0.73899 0.76086 0.78206 0.82131 0.83754 0.85750 0.86188 0.87324 0.88854 0.90378 0.91466 0.92484 0.93583 0.95277 0.97419 0.99164 0.99911 1.02056 1.04437 1.06158 1.09005 1.11286 1.12411 1.13336 1.15480 1.17778 1.20224 1.23198 1.25428 1.26359 1.29792 1.30893 1.45321 1.63406 1.64690 1.71584 1.78210 6.34200 6.38901 22.24846 22.45738 22.46412 22.47005 22.52822 22.55340 22.57578 22.58012 22.58755 22.65236 22.67626 22.75807 41.48043 41.49335 41.52155 41.56765 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82639 -18.81616 -18.78090 -18.77454 -10.05129 -10.04580 -9.97714 -9.97394 -9.96032 -9.95903 -9.95507 -9.95455 -9.93834 -9.93731 -9.93690 -9.93587 -1.02720 -1.01927 -0.95048 -0.94428 -0.81454 -0.76630 -0.76223 -0.72919 -0.72246 -0.69109 -0.68715 -0.62476 -0.60508 -0.58312 -0.57257 -0.53823 -0.51685 -0.50154 -0.47790 -0.45338 -0.44890 -0.44213 -0.43066 -0.42785 -0.41923 -0.41092 -0.40909 -0.40159 -0.39014 -0.37988 -0.37433 -0.36378 -0.35278 -0.35076 -0.34459 -0.33733 -0.33412 -0.31568 -0.30526 -0.28175 -0.26809 -0.26341 -0.25848 -0.25098 -0.24990 -0.24797 -0.24559 -0.24281 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21323 0.76618 1.11939 1.36234 1.17396 0.35813 0.55958 0.40118 0.02733 0.02777 0.02241 1.21405 0.76911 1.13005 1.21160 1.31152 0.35566 0.42876 0.51501 0.02529 0.02650 0.02327 1.13243 0.85925 0.95396 0.89746 1.23488 0.99871 1.17669 0.42770 0.19047 0.36934 1.13241 0.85927 0.94975 0.90694 0.98890 1.18732 1.23545 0.16916 0.40076 0.45346 1.13255 0.85914 0.97734 0.86328 1.03425 1.26244 1.07533 0.27281 0.41844 0.33378 1.13251 0.85915 0.97144 0.87462 1.27926 1.06559 1.03612 0.43548 0.24314 0.35774 1.17433 0.81380 0.75647 0.45155 0.91273 0.90002 0.79194 -0.17759 -0.06914 0.18344 1.17433 0.81381 0.75166 0.49962 0.89354 0.90676 0.81063 -0.08516 -0.08078 0.20501 1.17439 0.81400 0.75556 0.55814 0.94398 0.90742 0.75886 0.19080 0.03648 0.22990 1.17440 0.81398 0.75631 0.56178 0.95482 0.90511 0.74540 0.17299 0.01972 0.21915 1.17461 0.81377 0.80377 0.29226 0.80762 0.87464 0.76098 0.12713 0.09332 0.11870 1.17460 0.81374 0.80267 0.26228 0.81715 0.86972 0.76124 0.05494 0.08930 0.14958 1.17443 0.81413 0.75977 0.52614 0.92386 0.92752 0.74616 0.03895 0.07720 0.22768 1.17442 0.81414 0.75715 0.52882 0.91066 0.93930 0.75473 -0.02036 0.13699 0.22243 1.17440 0.81415 0.74799 0.61277 0.91923 0.68438 0.98896 0.09835 0.00554 0.20871 1.17445 0.81412 0.75260 0.61337 0.82628 0.84319 0.90729 0.10053 0.10153 0.11303 1.17445 0.81417 0.73139 0.80157 0.79223 0.95107 0.84947 0.12028 0.21745 0.19651 1.17445 0.81414 0.73229 0.79807 0.83180 0.86022 0.90030 0.21465 0.18170 0.14977 0.51255 0.22396 0.51109 0.21228 0.51429 0.24361 0.51438 0.24476 0.50253 0.23817 0.51094 0.22984 0.51295 0.23527 0.50692 0.23293 0.50255 0.16874 0.50774 0.20985 0.50491 0.17817 0.50898 0.19839 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 27 28 29 30 Br Br O O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.031503 -0.010827 -0.240885 -0.283419 -0.229360 -0.255053 0.262445 0.110589 -0.369550 -0.323659 0.133207 0.204774 -0.215838 -0.218273 -0.254477 -0.246400 -0.648579 -0.657375 0.263489 0.276627 0.242101 0.240857 0.259296 0.259225 0.251782 0.260147 0.328707 0.282406 0.316916 0.292629 0.00000 -4.83201108e-01 1.36566850e+00 2.99664316e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2282 3.4712 0.7617 3.7600 -128.0315 -110.1484 -128.6843 9.2704 -7.4289 2.1805 -5.7434 12.1397 -6.3962 9.2704 -7.4289 2.1805 -224.3988 249.5092 -10.8809 -126.6841 105.1469 24.2982 -51.9882 65.4115 -5.4220 -1.9077 -5070.7888 -3927.7848 -682.2323 885.7688 204.1237 895.3826 307.6797 266.3605 197.1813 -1457.9793 -899.8222 -864.1543 49.3499 50.1715 273.6964 0 -791.1851155 8.882E-9 3.128E-5 -4.270104,9.0255526,-4.7554487,6.8923027,-5.5231921,1.6211628 C01 [X(C12H12Br2O4)] -0.4832011 1.3656685 0.2996643 @ 0.000000103 -0.000002028 0.000001801 0.000021350 0.000002578 0.000013391 0.000018845 -0.000071165 0.000123560 -0.000083167 0.000053833 0.000000550 0.000032182 0.000010881 0.000017957 -0.000041924 -0.000048353 -0.000025822 -0.000005000 0.000006234 0.000024377 -0.000018468 0.000013155 -0.000012065 -0.000006688 -0.000020859 0.000000451 0.000002030 -0.000014712 0.000003662 -0.000065077 0.000053380 -0.000146175 0.000097466 0.000044135 0.000033450 0.000001360 0.000010297 0.000001302 -0.000009417 0.000003946 0.000005157 0.000020709 0.000013695 -0.000005657 0.000030760 -0.000035769 -0.000029618 -0.000024809 0.000000888 -0.000017031 -0.000012537 -0.000013824 -0.000006757 -0.000002805 0.000001986 0.000004806 0.000000445 0.000003272 0.000003622 -0.000005811 -0.000004827 0.000006986 -0.000001953 0.000000319 0.000000612 0.000001111 -0.000011999 -0.000005294 0.000016011 -0.000002771 -0.000006143 -0.000008629 0.000003355 0.000019677 -0.000004594 0.000008814 0.000004222 0.000017653 -0.000004948 0.000005064 0.000001794 -0.000001907 -0.000001668 0.000019397 -0.000004459 -0.000013606 0.000009665 0.000006853 -0.000000810 367.93399999999986 AuxInfo=1/0/N:13,14,9,10,17,18,15,16,7,8,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30BrBrOOO1O1C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s5s7;s4s6s8;s9;s10s13;s3;s4;s1s15;s2s16;s9;s10;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000244499 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H12Br2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 367.93399999999986 0 1 AuxInfo=1/0/N:13,14,9,10,17,18,15,16,7,8,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30BrBrOOO1O1C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s5s7;s4s6s8;s9;s10s13;s3;s4;s1s15;s2s16;s9;s10;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21778.inp" -scrdir="/scratch/" chk=000244499-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 000244499 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 79 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000238 0.000066 0.131904 0.031424 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.253244e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1248.9941150363 206 470 206 65 65 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 30 30 30 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 0 0 0 0 367.93399999999986 AuxInfo=1/0/N:13,14,9,10,17,18,15,16,7,8,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30BrBrOOO1O1C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s5s7;s4s6s8;s9;s10s13;s3;s4;s1s15;s2s16;s9;s10;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.042852 0.000000 3.418465 6.859336 0.000000 5.022450 4.252398 4.316149 0.000000 5.413031 8.329945 2.341933 5.366410 0.000000 4.024257 4.936118 2.873002 2.333378 3.535892 0.000000 5.455331 7.472573 2.391180 3.712317 2.443077 2.966455 0.000000 5.382259 6.435244 3.061179 2.394933 3.594569 2.446791 1.425358 0.000000 6.682566 8.791625 3.449412 4.845475 3.048359 4.356220 1.414301 2.453785 0.000000 6.547945 6.978484 4.363287 2.750845 4.812134 3.674804 2.455744 1.418719 2.820366 0.000000 4.682721 7.490965 1.398674 4.372293 1.251585 2.827370 1.503061 2.581752 2.484987 3.861906 0.000000 4.558405 5.059099 3.134612 1.401983 3.967932 1.254801 2.531944 1.493381 3.820554 2.523091 3.017365 0.000000 7.648652 9.189498 4.643746 5.027021 4.419150 5.141978 2.454271 2.835815 1.411672 2.443330 3.798670 4.324537 0.000000 7.585565 8.371919 5.011401 4.158718 5.147602 4.869463 2.836575 2.456861 2.446163 1.409669 4.337085 3.818687 1.413627 0.000000 2.959734 7.141161 1.485973 5.379152 2.787100 3.595128 3.770335 4.450044 4.764016 5.802294 2.453686 4.234941 6.044608 6.480969 0.000000 4.941400 2.893478 5.128318 1.493813 6.237374 2.764186 4.982121 3.778963 6.219092 4.226157 5.350831 2.464086 6.494545 5.634559 5.888608 0.000000 2.032017 6.014379 2.464800 5.111928 3.781496 3.279686 4.582438 4.869306 5.800204 6.241332 3.418348 4.170121 6.987530 7.173483 1.520901 5.229809 0.000000 4.047411 2.024745 5.147666 2.453616 6.721813 3.406180 5.581133 4.523424 6.857167 5.078104 5.748999 3.255309 7.229467 6.449183 5.714065 1.529581 4.897282 0.000000 7.040619 9.622081 3.657010 5.822153 2.852367 5.031071 2.167735 3.440762 1.094500 3.914820 2.650508 4.693347 2.180863 3.441129 4.760554 7.139674 5.981812 7.712811 0.000000 6.810733 6.461031 5.101384 2.367152 5.715797 3.938051 3.438735 2.166105 3.912893 1.092810 4.742493 2.712539 3.439237 2.181241 6.488161 3.734430 6.718893 4.663411 5.007250 0.000000 8.616323 10.266800 5.529366 6.093847 5.131185 6.214393 3.443193 3.930758 2.174395 3.437349 4.658861 5.418689 1.094994 2.181103 6.876707 7.567689 7.925437 8.299999 2.510227 4.348710 0.000000 8.515716 8.935520 6.073465 4.789103 6.223999 5.810728 3.931365 3.446722 3.439693 2.173634 5.431589 4.693591 2.180632 1.094805 7.550664 6.221065 8.215541 7.062861 4.348922 2.514732 2.516491 0.000000 3.941492 7.912955 2.117054 6.004149 2.274190 3.989369 3.967820 4.850678 4.823438 6.218243 2.480830 4.736339 6.195120 6.788581 1.107999 6.534977 2.160335 6.539373 4.636821 6.983773 6.955476 7.879896 0.000000 3.036278 7.693277 2.081349 6.083409 3.569854 4.540681 4.394607 5.124290 5.217948 6.386223 3.195456 5.033977 6.461100 6.962964 1.101467 6.624679 2.191040 6.264959 5.119164 7.089563 7.213459 8.000989 1.810670 0.000000 5.978193 3.066764 6.138801 2.066938 7.148779 3.733024 5.726674 4.410268 6.855200 4.544674 6.268391 3.277055 6.936479 5.909592 6.967152 1.100612 6.329445 2.190921 7.838213 3.821116 7.969087 6.326541 7.596672 7.697102 0.000000 4.940331 3.098285 5.086844 2.133111 5.910035 2.399306 5.045130 4.006015 6.345539 4.667565 5.202977 2.567051 6.775519 6.055360 5.676225 1.102770 4.897625 2.186733 7.185607 4.326309 7.856862 6.729450 6.186063 6.529669 1.814182 0.000000 2.554373 5.428129 2.639205 4.417948 3.628327 2.410874 4.287214 4.381320 5.609228 5.754167 3.268286 3.477436 6.730852 6.791352 2.182961 4.438850 1.099427 4.337390 5.917337 6.151856 7.724156 7.817800 2.609411 3.097541 5.521888 3.963292 0.000000 2.540323 6.565962 3.425095 6.122834 4.405078 4.209167 5.563665 5.924704 6.729944 7.311919 4.285366 5.198016 7.973476 8.224585 2.174549 6.101367 1.100906 5.710986 6.804671 7.792586 8.879673 9.278188 2.462550 2.615898 7.189886 5.666460 1.821661 0.000000 2.957302 2.555785 4.369388 2.803240 6.084518 3.021434 5.225383 4.400215 6.555900 5.211047 5.141250 3.137397 7.120044 6.536459 4.760852 2.202877 3.873033 1.099695 7.303690 5.020722 8.193451 7.275855 5.626124 5.273035 3.119463 2.524562 3.424845 4.669137 0.000000 4.458890 2.552421 5.521668 2.723165 7.263641 4.139794 5.846753 4.732314 7.008504 5.061047 6.182380 3.710001 7.230183 6.359583 6.214211 2.197232 5.554535 1.099404 7.905129 4.555738 8.257312 6.863796 7.121164 6.631216 2.542927 3.113567 5.133807 6.418728 1.815707 0.000000 C12H12Br2O4 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 0 0 0 0 367.93399999999986 AuxInfo=1/0/N:13,14,9,10,17,18,15,16,7,8,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30BrBrOOO1O1C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s5s7;s4s6s8;s9;s10s13;s3;s4;s1s15;s2s16;s9;s10;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3006209 0.1545082 0.1099580 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= 8515 NPrTT= 42579 LenC2= 7859 LenP2D= 25489. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 206 RedAO= T EigKep= 7.33D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -790.877808702562 -790.692530776131 0.185277926431 -791.034883303086 -0.342352526955 -791.091041921987 -0.056158618902 -791.178706772073 -0.087664850086 -791.184357584772 -0.005650812698 -791.184966557289 -0.000608972518 -791.185050580762 -0.000084023473 -791.185063496360 -0.000012915598 -791.185065719497 -0.000002223137 -791.185065950867 -0.000000231370 -791.185065973340 -0.000000022473 -791.185065974295 -0.000000000955 -791.185065974527 -0.000000000232 -791.185065974563 -0.000000000035 -791.185065974549 0.000000000014 -791.185065975 16 7.697998856023e+02 -4.335853940112e+03 1.525874873499e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886675. IVT= 148726 IEndB= 148726 NGot= 939524096 MDV= 712072190 LenX= 712072190 LenY= 712029313 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523586 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747097. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 91 vectors produced by pass 0 Test12= 9.85D-15 1.08D-09 XBig12= 4.00D+02 1.00D+01. AX will form 91 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.85D-15 1.08D-09 XBig12= 1.21D+02 2.24D+00. 90 vectors produced by pass 2 Test12= 9.85D-15 1.08D-09 XBig12= 5.03D-01 7.23D-02. 90 vectors produced by pass 3 Test12= 9.85D-15 1.08D-09 XBig12= 2.25D-04 1.21D-03. 71 vectors produced by pass 4 Test12= 9.85D-15 1.08D-09 XBig12= 4.48D-08 1.91D-05. 9 vectors produced by pass 5 Test12= 9.85D-15 1.08D-09 XBig12= 9.28D-12 2.12D-07. 3 vectors produced by pass 6 Test12= 9.85D-15 1.08D-09 XBig12= 1.40D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 444 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.598 7.106 169.078 4.710 21.942 113.460 401.136 -1.599 297.272 0.844 73.133 226.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2190.700S 2018-01-24T11:32:00.000+01:00 -18.82640 -18.81617 -18.78089 -18.77454 -10.05129 -10.04581 -9.97714 -9.97394 -9.96030 -9.95904 -9.95507 -9.95456 -9.93835 -9.93732 -9.93690 -9.93587 -1.02720 -1.01927 -0.95048 -0.94429 -0.81455 -0.76630 -0.76222 -0.72919 -0.72246 -0.69109 -0.68715 -0.62476 -0.60508 -0.58313 -0.57257 -0.53824 -0.51686 -0.50155 -0.47790 -0.45338 -0.44890 -0.44213 -0.43066 -0.42785 -0.41923 -0.41092 -0.40909 -0.40159 -0.39013 -0.37988 -0.37434 -0.36378 -0.35278 -0.35076 -0.34460 -0.33734 -0.33411 -0.31569 -0.30526 -0.28175 -0.26810 -0.26341 -0.25848 -0.25097 -0.24989 -0.24797 -0.24557 -0.24279 -0.23771 -0.11040 -0.07844 -0.06439 -0.05953 -0.04323 -0.01928 0.03011 0.03398 0.03690 0.04195 0.04520 0.05116 0.05651 0.06769 0.08346 0.08960 0.10370 0.11251 0.11433 0.11659 0.12196 0.12773 0.14148 0.14355 0.15643 0.16310 0.16437 0.16821 0.18679 0.18851 0.19256 0.19967 0.20709 0.21553 0.23233 0.23520 0.23914 0.25082 0.25911 0.26465 0.27284 0.27441 0.28074 0.28769 0.29293 0.29746 0.30533 0.31492 0.31958 0.33461 0.33828 0.34522 0.34815 0.36592 0.36683 0.37471 0.37867 0.38553 0.38934 0.39475 0.40277 0.40711 0.42566 0.43089 0.43314 0.43987 0.44866 0.46413 0.47026 0.47150 0.47913 0.48489 0.49610 0.50020 0.51520 0.54224 0.54438 0.55771 0.59327 0.61137 0.61482 0.65516 0.66855 0.68548 0.70671 0.71214 0.73904 0.76086 0.78206 0.82132 0.83754 0.85748 0.86189 0.87323 0.88853 0.90379 0.91466 0.92484 0.93582 0.95279 0.97420 0.99162 0.99911 1.02054 1.04437 1.06159 1.09005 1.11287 1.12410 1.13336 1.15481 1.17778 1.20224 1.23196 1.25428 1.26358 1.29793 1.30893 1.45321 1.63405 1.64692 1.71584 1.78213 6.34203 6.38904 22.24845 22.45738 22.46413 22.47005 22.52822 22.55340 22.57578 22.58011 22.58756 22.65235 22.67625 22.75806 41.48042 41.49334 41.52154 41.56765 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 27 28 29 30 Br Br O O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.031548 -0.010860 -0.240993 -0.283422 -0.229372 -0.255066 0.262448 0.110672 -0.369601 -0.323744 0.133374 0.204645 -0.215828 -0.218251 -0.254406 -0.246257 -0.648429 -0.657377 0.263500 0.276646 0.242106 0.240847 0.259283 0.259210 0.251753 0.260140 0.328629 0.282374 0.316881 0.292646 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 Br O O O O C C C C C C C C C C C C -0.031548 -0.010860 -0.240993 -0.283422 -0.229372 -0.255066 0.262448 0.110672 -0.106102 -0.047098 0.133374 0.204645 0.026278 0.022595 0.264087 0.265636 -0.037426 -0.047850 0.00000 -1.18595749e+00 -7.23394984e-01 -5.09128055e-01 2.44598235e+02 7.10554037e+00 1.69077771e+02 4.71020583e+00 2.19419308e+01 1.13460344e+02 -8.1003 -3.8770 -0.0006 -0.0005 -0.0005 0.6070 15.6426 26.9034 31.8140 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 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|A|A|A|A|A|A|A|A|A|A|A|A 15.4922 26.8789 31.7870 35.8500 43.0930 83.5466 87.2948 95.2425 106.1591 134.7441 154.6186 161.6207 191.5763 231.2046 280.4609 295.1204 310.8404 332.8983 372.3180 410.0926 422.4181 441.8474 505.9235 525.2732 546.8568 634.5212 642.6974 670.9140 674.6844 698.7270 738.1182 759.1216 783.6921 788.2341 801.7999 824.4176 900.3924 901.6779 927.0892 976.8810 979.1545 997.5308 1006.0987 1022.9791 1033.0683 1057.9069 1064.7326 1068.9086 1121.3419 1167.4554 1179.0149 1184.2182 1222.5906 1228.3551 1242.0133 1246.0749 1279.1765 1285.1255 1288.8364 1356.5712 1356.9252 1381.8475 1424.5152 1429.9091 1447.1893 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