Gaussian 09 GINC-KIMIK2020 CBGUSER 000290144 EM64L-G09RevD.01 12-Apr-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 454.1672999999998 0 1 AuxInfo=1/0/N:13,14,15,7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:21BrBrBrClClClC3C3C3C3C3C3CCCHHHHHH/rB:;;;;;;;;s4s7s8;s5s7s9;s6s8s9;s1s7;s2s8;s3s9;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30501.inp" -scrdir="/scratch/" chk=000290144.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 000290144 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 79 79 35 35 35 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 13 13 14 14 15 15 13 14 15 10 11 12 10 11 13 10 12 14 11 12 15 16 17 18 19 20 21 1.9682 1.9683 1.9683 1.717 1.717 1.717 1.4074 1.4074 1.4881 1.4074 1.4074 1.4881 1.4075 1.4074 1.4882 1.1085 1.1085 1.1085 1.1085 1.1085 1.1085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 10 10 12 11 11 12 4 4 7 5 5 7 6 6 8 1 1 1 7 7 16 2 2 2 8 8 18 3 3 3 9 9 20 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 13 13 12 14 14 12 15 15 7 8 8 7 9 9 8 9 9 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 117.5661 121.2199 121.2127 117.5651 121.2211 121.2125 117.5631 121.2205 121.2151 118.7812 118.783 122.4333 118.7761 118.7866 122.4349 118.7783 118.7831 122.4361 110.4883 106.4441 106.45 113.4648 113.4696 106.0188 110.4886 106.4502 106.4434 113.4702 113.4648 106.0181 110.488 106.4457 106.4473 113.4671 113.4713 106.0158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 13 13 10 10 13 13 10 10 10 11 11 11 12 12 14 14 10 10 14 14 10 10 10 12 12 12 12 12 15 15 11 11 15 15 11 11 11 12 12 12 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 4 8 4 8 5 9 5 9 1 16 17 1 16 17 4 7 4 7 6 9 6 9 2 18 19 2 18 19 5 7 5 7 6 8 6 8 3 20 21 3 20 21 179.1288 -0.2918 -1.2828 179.2966 -179.128 0.2949 1.2836 -179.2935 -89.793 150.759 29.6658 89.7804 -29.6676 -150.7608 -179.1297 0.2909 1.2819 -179.2975 179.1279 -0.2931 -1.2836 179.2954 89.793 -29.6667 -150.7596 -89.7804 150.7599 29.667 179.126 -0.2969 -1.2816 179.2955 -179.1251 0.2959 1.2826 -179.2965 -89.7885 150.76 29.6678 89.7889 -29.6625 -150.7548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6216 NPrTT= 28488 LenC2= 5755 LenP2D= 18294. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 189 RedAO= T EigKep= 1.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00922 0.00923 0.00923 0.01551 0.01558 0.01558 0.01955 0.01990 0.01991 0.01992 0.01992 0.03031 0.05892 0.07076 0.07080 0.07402 0.07404 0.07412 0.14046 0.15285 0.15285 0.15815 0.16000 0.16000 0.16000 0.16000 0.16001 0.20519 0.21929 0.22336 0.22337 0.24991 0.24993 0.24996 0.24997 0.24997 0.24998 0.24999 0.25003 0.28426 0.32051 0.32763 0.32763 0.32763 0.32763 0.32764 0.32818 0.33653 0.33656 0.33916 0.33917 0.41058 0.41062 0.44411 0.44412 0.44414 0.48538 RFO step: Lambda=-1.28510132D-06. 1 2 3 0.00146944 0.00000258 0.00000000 0.00000263 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.86998 3.86975 3.86954 3.43580 3.43614 3.43591 2.68199 2.68218 2.82821 2.68216 2.68200 2.82806 2.68226 2.68207 2.82807 2.07295 2.07290 2.07296 2.07296 2.07281 2.07276 2.02751 2.12760 2.12792 2.02770 2.12766 2.12768 2.02759 2.12740 2.12808 2.06134 2.06042 2.16120 2.06053 2.06121 2.16122 2.06103 2.06081 2.16111 1.94157 1.81269 1.81261 1.96672 1.96686 1.95117 1.94127 1.81269 1.81324 1.96688 1.96648 1.95111 1.93963 1.81336 1.81308 1.96762 1.96695 1.95093 -3.12443 -0.00627 0.03519 -3.12984 3.12508 0.00678 -0.03454 3.13034 -1.57820 2.67741 0.44935 1.58245 -0.44512 -2.67318 3.12439 0.00621 -0.03512 3.12990 -3.12483 -0.00665 0.03467 -3.13033 1.57559 -0.45189 -2.67968 -1.58494 2.67077 0.44298 -3.12547 -0.00717 0.03208 -3.13281 3.12529 0.00710 -0.03227 3.13273 -1.57978 2.67570 0.44714 1.57868 -0.44902 -2.67758 0.00000 -0.00001 0.00000 -0.00020 -0.00019 -0.00018 0.00011 0.00011 -0.00013 0.00011 0.00011 -0.00012 0.00010 0.00012 -0.00012 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00001 0.00001 0.00008 0.00008 -0.00013 -0.00006 0.00001 0.00001 0.00008 0.00008 -0.00013 -0.00005 0.00001 0.00001 0.00008 0.00008 -0.00013 -0.00010 0.00002 -0.00007 0.00005 0.00009 -0.00002 0.00007 -0.00005 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00004 0.00010 -0.00002 0.00007 -0.00004 -0.00009 0.00002 -0.00007 0.00004 0.00002 -0.00001 0.00003 -0.00001 -0.00004 0.00001 -0.00009 0.00002 -0.00007 0.00005 0.00009 -0.00002 0.00006 -0.00005 -0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00004 0.00009 0.00009 0.00009 0.00005 0.00004 0.00004 -0.00002 -0.00001 0.00026 -0.00002 -0.00001 0.00027 -0.00002 -0.00001 0.00027 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00024 -0.00013 -0.00013 0.00024 -0.00013 -0.00012 0.00024 -0.00014 -0.00011 0.00013 0.00013 -0.00023 0.00014 0.00012 -0.00023 0.00012 0.00014 -0.00024 0.00022 0.00014 0.00014 -0.00028 -0.00028 0.00014 0.00020 0.00013 0.00015 -0.00027 -0.00027 0.00014 0.00021 0.00014 0.00014 -0.00027 -0.00028 0.00014 -0.00108 0.00042 -0.00012 0.00138 0.00105 -0.00042 0.00009 -0.00137 -0.00054 -0.00068 -0.00039 0.00046 0.00032 0.00061 0.00109 -0.00041 0.00017 -0.00133 -0.00109 0.00038 -0.00017 0.00131 0.00056 0.00044 0.00071 -0.00041 -0.00053 -0.00026 -0.00107 0.00040 -0.00014 0.00133 0.00109 -0.00038 0.00016 -0.00131 -0.00052 -0.00067 -0.00039 0.00045 0.00031 0.00059 -0.00038 -0.00042 -0.00037 -0.00084 -0.00079 -0.00078 0.00027 0.00026 -0.00069 0.00027 0.00026 -0.00068 0.00025 0.00027 -0.00068 0.00011 0.00011 0.00012 0.00012 0.00010 0.00011 -0.00031 0.00016 0.00015 -0.00031 0.00016 0.00015 -0.00032 0.00015 0.00017 -0.00011 -0.00014 0.00030 -0.00012 -0.00015 0.00032 -0.00014 -0.00013 0.00031 -0.00050 0.00000 0.00002 0.00081 0.00083 -0.00132 -0.00048 0.00003 -0.00006 0.00084 0.00082 -0.00131 -0.00044 -0.00002 -0.00002 0.00081 0.00082 -0.00130 -0.00222 -0.00009 -0.00238 -0.00025 0.00218 0.00004 0.00233 0.00020 0.00008 -0.00011 0.00031 -0.00008 -0.00027 0.00014 0.00224 0.00012 0.00247 0.00035 -0.00203 -0.00009 -0.00226 -0.00032 -0.00019 -0.00045 -0.00005 0.00005 -0.00021 0.00019 -0.00215 -0.00002 -0.00229 -0.00016 0.00199 0.00004 0.00213 0.00018 0.00013 -0.00007 0.00034 -0.00001 -0.00022 0.00019 -0.00029 -0.00032 -0.00028 -0.00079 -0.00075 -0.00074 0.00026 0.00025 -0.00043 0.00025 0.00025 -0.00042 0.00023 0.00026 -0.00042 0.00008 0.00008 0.00009 0.00009 0.00007 0.00008 -0.00007 0.00004 0.00002 -0.00007 0.00003 0.00003 -0.00008 0.00001 0.00006 0.00001 -0.00001 0.00006 0.00002 -0.00003 0.00008 -0.00002 0.00000 0.00007 -0.00027 0.00014 0.00016 0.00053 0.00056 -0.00118 -0.00027 0.00016 0.00009 0.00056 0.00055 -0.00117 -0.00023 0.00012 0.00012 0.00054 0.00053 -0.00116 -0.00329 0.00033 -0.00250 0.00113 0.00322 -0.00038 0.00243 -0.00118 -0.00046 -0.00079 -0.00009 0.00038 0.00005 0.00075 0.00333 -0.00029 0.00264 -0.00098 -0.00312 0.00029 -0.00243 0.00098 0.00037 -0.00001 0.00066 -0.00036 -0.00074 -0.00007 -0.00322 0.00038 -0.00243 0.00117 0.00308 -0.00034 0.00229 -0.00113 -0.00039 -0.00074 -0.00005 0.00044 0.00009 0.00078 3.86969 3.86943 3.86927 3.43501 3.43539 3.43517 2.68225 2.68243 2.82778 2.68241 2.68224 2.82765 2.68249 2.68233 2.82766 2.07303 2.07298 2.07305 2.07305 2.07288 2.07284 2.02744 2.12764 2.12794 2.02763 2.12769 2.12771 2.02751 2.12741 2.12814 2.06135 2.06041 2.16126 2.06055 2.06118 2.16130 2.06102 2.06082 2.16119 1.94129 1.81283 1.81277 1.96725 1.96741 1.94999 1.94100 1.81285 1.81333 1.96745 1.96703 1.94994 1.93940 1.81348 1.81320 1.96815 1.96748 1.94976 -3.12773 -0.00594 0.03269 -3.12871 3.12831 0.00640 -0.03211 3.12916 -1.57867 2.67662 0.44927 1.58283 -0.44507 -2.67242 3.12772 0.00592 -0.03247 3.12891 -3.12795 -0.00636 0.03224 -3.12935 1.57596 -0.45190 -2.67903 -1.58529 2.67003 0.44290 -3.12869 -0.00679 0.02964 -3.13164 3.12836 0.00676 -0.02998 3.13161 -1.58018 2.67496 0.44709 1.57912 -0.44893 -2.67680 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000066 0.007065 0.001469 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.468942e-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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 13 13 14 14 15 15 13 14 15 10 11 12 10 11 13 10 12 14 11 12 15 16 17 18 19 20 21 2.0479 2.0478 2.0477 1.8181 1.8183 1.8182 1.4192 1.4194 1.4966 1.4193 1.4193 1.4965 1.4194 1.4193 1.4966 1.097 1.0969 1.097 1.097 1.0969 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 11 10 10 12 11 11 12 4 4 7 5 5 7 6 6 8 1 1 1 7 7 16 2 2 2 8 8 18 3 3 3 9 9 20 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 13 13 12 14 14 12 15 15 7 8 8 7 9 9 8 9 9 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 116.168 121.9026 121.9211 116.1788 121.906 121.907 116.1722 121.8909 121.9303 118.1061 118.0532 123.8277 118.0597 118.0989 123.8285 118.0885 118.0759 123.8225 111.2436 103.8597 103.8551 112.685 112.6926 111.7936 111.2267 103.8596 103.8912 112.6941 112.671 111.7905 111.1326 103.8977 103.8816 112.7363 112.6977 111.7798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 11 11 13 13 10 10 13 13 10 10 10 11 11 11 12 12 14 14 10 10 14 14 10 10 10 12 12 12 12 12 15 15 11 11 15 15 11 11 11 12 12 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 4 8 4 8 5 9 5 9 1 16 17 1 16 17 4 7 4 7 6 9 6 9 2 18 19 2 18 19 5 7 5 7 6 8 6 8 3 20 21 3 20 -179.0169 -0.3594 2.0161 -179.3264 179.0542 0.3884 -1.979 179.3552 -90.4245 153.4042 25.746 90.6679 -25.5035 -153.1617 179.0141 0.356 -2.012 179.3298 -179.0397 -0.3811 1.9864 -179.3549 90.2745 -25.8914 -153.5346 -90.8103 153.0238 25.3806 -179.0761 -0.4108 1.838 -179.4967 179.0657 0.4069 -1.8488 179.4924 -90.5147 153.3064 25.6194 90.4519 -25.727 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 454.1672999999998 AuxInfo=1/0/N:13,14,15,7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:21BrBrBrClClClC3C3C3C3C3C3CCCHHHHHH/rB:;;;;;;;;s4s7s8;s5s7s9;s6s8s9;s1s7;s2s8;s3s9;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.209405 0.000000 6.208892 6.208833 0.000000 3.863051 3.863133 6.952222 0.000000 3.862436 6.952192 3.863128 5.380949 0.000000 6.952126 3.862496 3.862903 5.381014 5.381171 0.000000 2.852872 4.843369 4.843325 2.693715 2.693614 4.531149 0.000000 4.843331 2.852888 4.843281 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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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21463 0.77276 1.37164 1.31765 0.96287 0.53206 0.51269 0.19348 0.03002 0.02464 0.02161 1.21463 0.77277 1.32129 1.36805 0.96286 0.51392 0.53079 0.19347 0.02503 0.02967 0.02161 1.21463 0.77278 1.34106 1.34823 0.96285 0.52102 0.52366 0.19347 0.02706 0.02775 0.02163 0.74382 1.22402 0.97481 1.00886 1.09317 0.92986 1.79210 1.79470 1.80194 0.22741 0.22718 0.22713 0.79671 0.82988 0.91570 0.67991 0.72857 0.93160 0.74382 1.22402 0.97481 1.00887 1.09316 0.92988 1.78493 1.80188 1.80193 0.22801 0.22658 0.22713 0.70516 0.92146 0.91568 0.54564 0.86270 0.93161 0.74382 1.22402 0.97481 1.00886 1.09318 0.92983 1.80318 1.78363 1.80193 0.22647 0.22812 0.22713 0.93804 0.68855 0.91568 0.88711 0.52135 0.93161 1.17429 0.81390 0.75287 0.26946 0.89857 0.90583 0.81633 -0.44297 -0.19601 0.20826 1.17429 0.81390 0.75286 0.26950 0.90535 0.89905 0.81633 -0.21243 -0.42644 0.20829 1.17429 0.81390 0.75286 0.26954 0.90266 0.90169 0.81632 -0.30316 -0.33582 0.20832 1.17434 0.81374 0.73990 0.77933 0.87045 0.89032 0.83921 0.11466 0.15343 0.25061 1.17434 0.81374 0.73990 0.77929 0.81557 0.94520 0.83922 0.00781 0.26059 0.25060 1.17434 0.81374 0.73991 0.77924 0.95515 0.80563 0.83922 0.27968 -0.01165 0.25058 1.17430 0.81414 0.70791 0.92514 0.98988 0.88347 0.77096 0.36978 0.12560 0.14153 1.17430 0.81414 0.70791 0.92515 0.89055 0.98281 0.77096 0.14185 0.35345 0.14149 1.17430 0.81414 0.70791 0.92514 0.92960 0.94375 0.77094 0.23144 0.26386 0.14151 0.50320 0.19144 0.50320 0.19144 0.50320 0.19145 0.50321 0.19147 0.50320 0.19143 0.50320 0.19144 0.0000 0.0001 -4.7925 4.7925 -138.5676 -138.5686 -136.1147 -0.0003 -0.0007 -0.0011 -0.8173 -0.8183 1.6356 -0.0003 -0.0007 -0.0011 4.5790 6.6828 -83.5234 -4.5675 -6.6547 -62.9976 0.0032 0.0041 -62.9973 -0.0020 -3794.5173 -3794.7018 -806.3146 0.1025 19.0908 0.1205 27.7529 -0.0115 -0.0921 -1264.8716 -746.5514 -746.5686 -27.8859 -19.1176 0.0275 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 454.1672999999998 AuxInfo=1/0/N:13,14,15,7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:21BrBrBrClClClC3C3C3C3C3C3CCCHHHHHH/rB:;;;;;;;;s4s7s8;s5s7s9;s6s8s9;s1s7;s2s8;s3s9;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.413408 0.000000 6.415887 6.417048 0.000000 3.944882 3.939901 7.153957 0.000000 3.950528 7.159947 3.947560 5.558474 0.000000 7.160622 3.953690 3.946299 5.557945 5.558747 0.000000 2.941917 4.970475 4.968792 2.784098 2.783682 4.655199 0.000000 4.972313 2.941463 4.968489 2.783416 4.655092 2.783904 2.504319 0.000000 4.974428 4.974730 2.939774 4.654992 2.784275 2.783757 2.504462 2.504217 0.000000 3.749850 3.747857 5.429959 1.818145 4.086299 4.086553 1.419250 1.419339 2.837026 0.000000 3.752755 5.434635 3.748321 4.086576 1.818328 4.086462 1.419351 2.836927 1.419390 2.409472 0.000000 5.435478 3.753540 3.748069 4.086137 4.086771 1.818208 2.837159 1.419251 1.419291 2.409605 2.409596 0.000000 2.047908 6.071384 6.071338 3.085174 3.084581 6.151803 1.496624 3.873291 3.873582 2.549355 2.549670 4.333703 0.000000 6.073960 2.047786 6.070727 3.083921 6.151617 3.084807 3.873230 1.496546 3.873173 2.549406 4.333393 2.549341 5.096148 0.000000 6.076265 6.077905 2.047675 6.151537 3.084855 3.085015 3.873261 3.873377 1.496551 4.333524 2.549269 2.549668 5.096353 5.096446 0.000000 2.544308 7.044057 6.161121 4.115277 2.611923 6.650524 2.170143 4.643433 4.124393 3.432825 2.721120 4.860000 1.096958 5.957838 5.121917 0.000000 2.544224 6.160702 7.043394 2.614898 4.113317 6.650444 2.170215 4.124547 4.643207 2.721648 3.432445 4.859908 1.096932 5.122228 5.957506 1.816605 0.000000 6.165111 2.544199 7.043013 2.614706 6.650252 4.112878 4.124873 2.170187 4.642612 2.722222 4.859692 3.431826 5.122799 1.096963 5.957133 6.029867 4.912898 0.000000 7.046114 2.544671 6.158984 4.114680 6.650129 2.610889 4.643491 2.169907 4.123364 3.433112 4.859444 2.720055 5.958148 1.096963 5.121321 6.729467 6.030187 1.816601 0.000000 7.048914 6.170082 2.544619 6.651856 4.113926 2.614606 4.644195 4.126014 2.170646 4.861289 3.432941 2.722817 5.958521 5.123981 1.096885 6.029597 6.729267 6.029811 4.912898 0.000000 6.165704 7.049565 2.544361 6.650993 2.612477 4.114593 4.124520 4.643755 2.170154 4.860263 2.721071 3.433093 5.122270 5.958310 1.096857 4.911873 6.029070 6.728462 6.029338 1.816333 0.000000 0.1782797 0.1781481 0.1040219 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= 181 181 181 181 181 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6216 NPrTT= 28488 LenC2= 5725 LenP2D= 18112. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 189 RedAO= T EigKep= 2.32D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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= 181 181 181 181 181 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -1765.90061797884 -1765.93009471484 -0.029476736003 -1766.10464756096 -0.174552846117 -1766.12343687372 -0.018789312756 -1766.12609242968 -0.002655555959 -1766.12614407913 -0.000051649452 -1766.12614949105 -0.000005411922 -1766.12614984613 -0.000000355077 -1766.12614988304 -0.000000036916 -1766.12614989009 -0.000000007048 -1766.12614989013 -0.000000000037 -1766.12614989030 -0.000000000167 -1766.12614989029 0.000000000010 -1766.12614989 13 1.734626731940e+03 -6.659243464871e+03 1.908655109242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=164757418. IVT= 128023 IEndB= 128023 NGot= 939524096 MDV= 778196084 LenX= 778196084 LenY= 778159922 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= 17955 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.52587575e-06 4.37783430e-05 -1.88550300e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 17 17 17 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.001861845 -0.009210247 0.018904699 -0.008862136 0.002933419 0.018905594 0.006960665 0.006146173 0.018897413 -0.035184726 -0.031067495 0.000840835 0.044500448 -0.014939107 0.000807257 -0.009362777 0.046000143 0.000824855 0.000888587 -0.004504915 -0.001282461 -0.004381841 0.001450089 -0.001273111 0.003419209 0.003127716 -0.001297341 0.024835327 0.021848345 -0.002039255 -0.031319024 0.010576082 -0.002021331 0.006592566 -0.032411119 -0.002051469 0.002045078 -0.010111946 -0.027574948 -0.009786653 0.003279902 -0.027516656 0.007778859 0.006870064 -0.027546219 -0.002543378 0.004814547 0.005561718 0.000494964 0.005428127 0.005554181 0.005426762 -0.000178718 0.005572914 0.004455751 -0.003114877 0.005559766 -0.002835694 -0.004663480 0.005576086 -0.004983833 -0.002272702 0.005597476 0.046000143 0.015049856 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1766.14626058417 -1766.14636330663 -0.000102722458 -1766.14635960779 0.000003698844 -1766.14636748827 -0.000007880481 -1766.14636769804 -0.000000209772 -1766.14636772220 -0.000000024158 -1766.14636772821 -0.000000006009 -1766.14636772841 -0.000000000201 -1766.14636772843 -0.000000000018 -1766.14636772842 0.000000000007 -1766.14636773 10 1.733783401610e+03 -6.600963998769e+03 1.879922561037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=164757418. IVT= 128023 IEndB= 128023 NGot= 939524096 MDV= 778196084 LenX= 778196084 LenY= 778159922 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= 17955 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.744765 -100.744762 -100.744690 -10.018084 -10.018067 -10.018032 -9.983048 -9.983021 -9.982991 -9.978314 -9.978289 -9.978269 -9.223702 -9.223692 -9.223623 -7.049585 -7.049580 -7.049510 -7.035764 -7.035760 -7.035692 -7.035171 -7.035167 -7.035092 -0.881504 -0.836824 -0.836808 -0.779276 -0.776322 -0.776275 -0.755353 -0.719667 -0.719657 -0.655267 -0.640123 -0.640101 -0.565591 -0.565586 -0.519524 -0.484722 -0.448105 -0.430496 -0.430479 -0.427236 -0.426112 -0.426093 -0.394541 -0.390004 -0.389868 -0.374081 -0.374002 -0.348937 -0.341711 -0.341684 -0.312242 -0.312200 -0.298940 -0.297924 -0.262715 -0.262675 -0.254912 -0.250515 -0.250445 -0.250409 -0.247429 -0.247407 -0.118056 -0.118033 -0.091436 -0.081378 -0.039138 -0.039094 -0.027336 -0.027320 0.023428 0.042713 0.042756 0.046442 0.049247 0.049331 0.059932 0.059953 0.063826 0.079033 0.106707 0.106733 0.111879 0.134938 0.149116 0.149259 0.149287 0.158193 0.158223 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6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21636 0.77116 1.36912 1.29965 0.96938 0.54110 0.51246 0.22684 0.03137 0.02556 0.02072 1.21637 0.77116 1.30416 1.36481 0.96925 0.51406 0.53947 0.22671 0.02599 0.03099 0.02072 1.21637 0.77116 1.33042 1.33940 0.96839 0.52530 0.52881 0.22595 0.02815 0.02892 0.02075 0.74385 1.22399 0.97517 1.00921 1.09548 0.93306 1.79108 1.79386 1.80217 0.22791 0.22764 0.22739 0.77809 0.81398 0.91523 0.70993 0.75659 0.94898 0.74385 1.22399 0.97517 1.00921 1.09543 0.93320 1.78351 1.80142 1.80217 0.22865 0.22691 0.22739 0.68022 0.91176 0.91528 0.58276 0.88412 0.94917 0.74385 1.22399 0.97517 1.00921 1.09544 0.93316 1.80280 1.78213 1.80218 0.22677 0.22878 0.22739 0.92958 0.66238 0.91530 0.90738 0.55961 0.94915 1.17433 0.81393 0.75494 0.29925 0.88822 0.90830 0.80773 -0.44584 -0.18713 0.21011 1.17433 0.81393 0.75494 0.29915 0.90699 0.88957 0.80772 -0.20402 -0.42865 0.21018 1.17433 0.81393 0.75492 0.29927 0.89960 0.89688 0.80775 -0.29905 -0.33305 0.21041 1.17448 0.81374 0.73718 0.82471 0.83951 0.86304 0.82678 0.10714 0.13828 0.24638 1.17448 0.81374 0.73716 0.82486 0.77439 0.92792 0.82686 0.02233 0.22352 0.24650 1.17448 0.81374 0.73717 0.82477 0.93973 0.76272 0.82688 0.23900 0.00676 0.24645 1.17438 0.81412 0.71652 0.90256 0.99745 0.87102 0.74597 0.35733 0.11687 0.16362 1.17438 0.81412 0.71650 0.90259 0.87932 0.98917 0.74603 0.13278 0.34124 0.16353 1.17438 0.81412 0.71654 0.90230 0.92602 0.94280 0.74578 0.22105 0.25327 0.16331 0.50627 0.18715 0.50629 0.18700 0.50627 0.18704 0.50628 0.18725 0.50630 0.18696 0.50632 0.18700 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Br Br Cl Cl Cl C C C C C C C C C H H H H H H 0.016280 0.016325 0.016369 0.026395 0.025797 0.025741 0.776168 0.775847 0.775008 -0.571235 -0.571769 -0.571722 -0.859838 -0.859662 -0.859574 0.306577 0.306711 0.306687 0.306475 0.306737 0.306682 0.00000 2.59506095e-03 2.77050032e-03 -1.99397815e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0066 0.0070 -5.0682 5.0682 -140.2138 -140.2093 -136.9522 -0.0011 -0.0008 -0.0007 -1.0887 -1.0842 2.1729 -0.0011 -0.0008 -0.0007 6.1995 8.8058 -87.1373 -5.6474 -8.2387 -64.6762 0.0746 0.0776 -64.6750 -0.0187 -4021.4962 -4020.1643 -818.8191 -0.4859 19.7436 -0.5269 28.4083 1.1376 1.1516 -1340.0680 -782.2024 -782.0718 -27.0966 -18.4752 -0.0534 0 -1766.1463677 6.855E-9 1.208E-4 -0.8094358,-0.806048,1.6154838,-0.0008093,-0.0006267,-0.0005091 C01 [X(C9H6Br3Cl3)] 0.0025951 0.0027705 -1.9939782 @ -0.000004886 0.000010793 -0.000013989 0.000017313 -0.000014522 -0.000005069 -0.000015976 -0.000018060 0.000021951 0.000147320 0.000130971 -0.000129456 -0.000172122 0.000065766 -0.000106736 0.000031920 -0.000176012 -0.000091176 0.000051245 -0.000240796 -0.000008569 -0.000231350 0.000080022 -0.000009078 0.000191280 0.000155193 0.000001839 -0.000220834 -0.000195219 0.000149120 0.000261554 -0.000082096 0.000153211 -0.000060423 0.000268773 0.000148138 -0.000050464 0.000250422 0.000073746 0.000239220 -0.000087137 0.000093481 -0.000185928 -0.000166578 0.000098223 -0.000031340 -0.000077401 -0.000075935 0.000065111 -0.000060957 -0.000083305 -0.000056656 0.000070549 -0.000071145 -0.000088089 -0.000015168 -0.000057377 0.000088371 0.000013411 -0.000041041 0.000024736 0.000088044 -0.000046834 454.1672999999998 AuxInfo=1/0/N:13,14,15,7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:21BrBrBrClClClC3C3C3C3C3C3CCCHHHHHH/rB:;;;;;;;;s4s7s8;s5s7s9;s6s8s9;s1s7;s2s8;s3s9;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000290144 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H6Br3Cl3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 454.1672999999998 0 1 AuxInfo=1/0/N:13,14,15,7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:21BrBrBrClClClC3C3C3C3C3C3CCCHHHHHH/rB:;;;;;;;;s4s7s8;s5s7s9;s6s8s9;s1s7;s2s8;s3s9;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30896.inp" -scrdir="/scratch/" chk=000290144-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 000290144 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 79 79 35 35 35 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 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 (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| 0.000296 0.000129 0.023455 0.005063 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.303091e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1221.1116703589 189 405 189 66 66 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 21 21 21 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 0 454.1672999999998 AuxInfo=1/0/N:13,14,15,7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:21BrBrBrClClClC3C3C3C3C3C3CCCHHHHHH/rB:;;;;;;;;s4s7s8;s5s7s9;s6s8s9;s1s7;s2s8;s3s9;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.413408 0.000000 6.415888 6.417049 0.000000 3.944882 3.939902 7.153958 0.000000 3.950528 7.159947 3.947560 5.558473 0.000000 7.160621 3.953690 3.946299 5.557945 5.558747 0.000000 2.941916 4.970475 4.968793 2.784098 2.783681 4.655199 0.000000 4.972312 2.941464 4.968489 2.783416 4.655091 2.783905 2.504319 0.000000 4.974428 4.974730 2.939774 4.654993 2.784274 2.783758 2.504462 2.504217 0.000000 3.749850 3.747857 5.429960 1.818145 4.086298 4.086553 1.419250 1.419339 2.837027 0.000000 3.752755 5.434635 3.748321 4.086577 1.818327 4.086462 1.419351 2.836927 1.419390 2.409473 0.000000 5.435479 3.753540 3.748069 4.086138 4.086771 1.818207 2.837159 1.419251 1.419292 2.409606 2.409597 0.000000 2.047907 6.071384 6.071339 3.085174 3.084581 6.151803 1.496624 3.873291 3.873582 2.549355 2.549671 4.333703 0.000000 6.073960 2.047786 6.070727 3.083921 6.151616 3.084807 3.873230 1.496546 3.873173 2.549405 4.333393 2.549340 5.096148 0.000000 6.076265 6.077905 2.047674 6.151537 3.084855 3.085014 3.873262 3.873377 1.496551 4.333524 2.549269 2.549668 5.096353 5.096446 0.000000 2.544308 7.044056 6.161120 4.115276 2.611922 6.650524 2.170142 4.643432 4.124392 3.432825 2.721120 4.860000 1.096958 5.957837 5.121917 0.000000 2.544224 6.160703 7.043394 2.614898 4.113317 6.650444 2.170215 4.124548 4.643207 2.721648 3.432445 4.859909 1.096932 5.122229 5.957506 1.816605 0.000000 6.165111 2.544199 7.043014 2.614707 6.650252 4.112878 4.124874 2.170187 4.642612 2.722223 4.859693 3.431826 5.122800 1.096963 5.957133 6.029867 4.912899 0.000000 7.046114 2.544670 6.158984 4.114680 6.650129 2.610889 4.643491 2.169907 4.123364 3.433112 4.859444 2.720054 5.958148 1.096962 5.121321 6.729466 6.030187 1.816601 0.000000 7.048915 6.170082 2.544619 6.651856 4.113926 2.614605 4.644196 4.126014 2.170646 4.861290 3.432941 2.722817 5.958522 5.123981 1.096885 6.029597 6.729267 6.029812 4.912898 0.000000 6.165704 7.049566 2.544360 6.650994 2.612477 4.114593 4.124521 4.643755 2.170154 4.860264 2.721071 3.433094 5.122271 5.958310 1.096857 4.911873 6.029071 6.728463 6.029338 1.816334 0.000000 C9H6Br3Cl3 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 0 454.1672999999998 AuxInfo=1/0/N:13,14,15,7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:21BrBrBrClClClC3C3C3C3C3C3CCCHHHHHH/rB:;;;;;;;;s4s7s8;s5s7s9;s6s8s9;s1s7;s2s8;s3s9;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.1782797 0.1781481 0.1040219 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6216 NPrTT= 28488 LenC2= 5725 LenP2D= 18112. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 189 RedAO= T EigKep= 2.32D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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= 181 181 181 181 181 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -1765.95198777823 -1765.97034117213 -0.018353393907 -1766.11356134709 -0.143220174953 -1766.13794084520 -0.024379498112 -1766.14534179875 -0.007400953548 -1766.14633247051 -0.000990671761 -1766.14636176295 -0.000029292444 -1766.14636356801 -0.000001805061 -1766.14636386067 -0.000000292657 -1766.14636387018 -0.000000009506 -1766.14636387036 -0.000000000181 -1766.14636387076 -0.000000000409 -1766.14636387076 0.000000000006 -1766.14636387 13 1.733783412042e+03 -6.600964010460e+03 1.879922564188e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=164757718. IVT= 128323 IEndB= 128323 NGot= 939524096 MDV= 778195784 LenX= 778195784 LenY= 778159622 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= 17955 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523693 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=164636095. 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= 17955 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.23D-14 1.52D-09 XBig12= 4.40D+02 8.24D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.23D-14 1.52D-09 XBig12= 9.77D+01 1.39D+00. 63 vectors produced by pass 2 Test12= 1.23D-14 1.52D-09 XBig12= 7.70D-01 1.35D-01. 63 vectors produced by pass 3 Test12= 1.23D-14 1.52D-09 XBig12= 1.67D-03 5.09D-03. 61 vectors produced by pass 4 Test12= 1.23D-14 1.52D-09 XBig12= 6.12D-07 9.06D-05. 12 vectors produced by pass 5 Test12= 1.23D-14 1.52D-09 XBig12= 5.33D-11 6.37D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.52D-09 XBig12= 1.22D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 328 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.200 0.002 208.102 0.147 0.049 135.547 373.313 0.012 373.060 0.440 0.139 256.955 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1290.600S 2018-04-12T16:11:41.000+02:00 -100.74476 -100.74475 -100.74470 -10.01808 -10.01807 -10.01803 -9.98304 -9.98302 -9.98299 -9.97831 -9.97829 -9.97828 -9.22370 -9.22369 -9.22363 -7.04958 -7.04957 -7.04952 -7.03576 -7.03575 -7.03570 -7.03517 -7.03516 -7.03510 -0.88150 -0.83682 -0.83681 -0.77928 -0.77632 -0.77628 -0.75535 -0.71967 -0.71966 -0.65527 -0.64012 -0.64010 -0.56559 -0.56559 -0.51952 -0.48472 -0.44810 -0.43050 -0.43048 -0.42724 -0.42611 -0.42609 -0.39454 -0.39000 -0.38987 -0.37408 -0.37400 -0.34894 -0.34171 -0.34168 -0.31224 -0.31220 -0.29894 -0.29792 -0.26271 -0.26268 -0.25491 -0.25052 -0.25045 -0.25040 -0.24743 -0.24741 -0.11805 -0.11803 -0.09144 -0.08138 -0.03914 -0.03909 -0.02734 -0.02732 0.02343 0.04271 0.04276 0.04644 0.04925 0.04932 0.05994 0.05995 0.06383 0.07903 0.10670 0.10674 0.11188 0.13494 0.14911 0.14926 0.14928 0.15819 0.15823 0.20455 0.20458 0.22817 0.22821 0.22825 0.24632 0.27635 0.27645 0.28277 0.28284 0.29056 0.30664 0.32756 0.32769 0.33433 0.34538 0.34542 0.37233 0.37241 0.38475 0.39739 0.39740 0.39859 0.41088 0.41777 0.41793 0.45477 0.45480 0.46357 0.46391 0.47445 0.47458 0.50051 0.50623 0.50631 0.53655 0.54037 0.54042 0.54264 0.58935 0.64131 0.66451 0.66467 0.68837 0.68841 0.69396 0.69633 0.75256 0.75261 0.81693 0.81698 0.87168 0.89736 0.89772 0.92610 0.96460 0.98024 0.98035 1.07736 1.07738 1.10047 1.10053 1.10079 1.15799 1.15825 1.16261 1.25060 1.25074 1.26002 5.84046 5.85619 5.85628 5.86904 5.88496 5.88497 5.92321 5.92442 5.92453 5.94266 6.58846 6.58987 8.80569 8.85978 8.85993 22.22611 22.50833 22.50838 22.56616 22.57269 22.57288 22.64283 22.64300 22.76992 217.70487 217.77605 217.77619 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 Br Br Br Cl Cl Cl C C C C C C C C C H H H H H H 0.016243 0.016286 0.016443 0.026362 0.025758 0.025815 0.776099 0.775863 0.775081 -0.571137 -0.571627 -0.571976 -0.859752 -0.859620 -0.859709 0.306559 0.306679 0.306706 0.306501 0.306738 0.306689 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 Br Br Br Cl Cl Cl C C C C C C C C C 0.016243 0.016286 0.016443 0.026362 0.025758 0.025815 0.776099 0.775863 0.775081 -0.571137 -0.571627 -0.571976 -0.246513 -0.246414 -0.246282 0.00000 -5.29126046e-03 -1.77146989e-03 -1.99398316e+00 2.08199943e+02 2.40985981e-03 2.08101862e+02 1.47056265e-01 4.91248461e-02 1.35546907e+02 -4.3021 -0.0024 -0.0022 -0.0016 2.7475 3.9886 26.5859 27.5413 35.3519 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 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