Gaussian 09 GINC-KIMIK2073 CBGUSER 000142835 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 183.01259999999996 0 1 AuxInfo=1/0/N:9,8,7,6,2,1,4,5,3/E:(7,8)/CRV:7.1,8.1/rA:15ClClSO1O1CCCCHHHHHH/rB:;;s3;s3;s1s3;s2s6;s3;s7s8;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18606.inp" -scrdir="/scratch/" chk=000142835.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000142835 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 32 16 16 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 (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 1 2 3 3 3 3 6 6 7 7 8 8 8 9 9 6 7 4 5 6 8 7 10 9 11 9 12 13 14 15 1.7614 1.7752 1.4485 1.4488 1.7892 1.7892 1.5277 1.0955 1.5313 1.0966 1.5274 1.0919 1.094 1.0948 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 1 1 1 3 3 7 2 2 2 6 6 9 3 3 3 9 9 12 7 7 7 8 8 14 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 6 8 6 8 8 3 7 10 7 10 10 6 9 11 9 11 11 9 12 13 12 13 13 8 14 15 14 15 15 122.0967 108.5026 108.7023 110.5351 107.7924 96.0546 109.7341 113.618 109.191 104.6599 107.3568 112.008 111.8235 111.2069 107.7311 105.0203 111.4671 109.609 105.7149 109.8511 107.7656 112.4481 110.8629 110.0108 105.8686 112.2651 110.494 111.0966 109.4233 107.6916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 6 6 6 1 1 1 3 3 3 10 10 10 2 2 2 6 6 6 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 1 7 10 1 7 10 1 7 10 9 12 13 9 12 13 9 12 13 2 9 11 2 9 11 2 9 11 8 14 15 8 14 15 8 14 15 7 14 15 7 14 15 7 14 15 107.0683 -130.6693 -11.4872 -29.2913 92.9711 -147.8467 -140.8753 -18.6128 100.5693 102.1158 -19.4392 -139.2877 -123.6344 114.8107 -5.0379 -9.7741 -131.3291 108.8224 -77.8504 161.4259 42.8128 162.4593 41.7357 -76.8774 46.462 -74.2617 167.1252 -171.6561 66.9624 -53.2754 -50.5266 -171.9081 67.854 69.3303 -52.0511 -172.289 35.5939 157.726 -83.496 155.4573 -82.4107 36.3674 -80.922 41.21 159.9881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 100 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 15 15 15 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= 3081 NPrTT= 14400 LenC2= 2848 LenP2D= 9398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.58D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00574 0.01876 0.02393 0.03973 0.04475 0.04730 0.05034 0.05225 0.05538 0.05926 0.06191 0.07241 0.07614 0.07750 0.08001 0.09176 0.09677 0.10146 0.10841 0.12798 0.14775 0.15818 0.19991 0.21166 0.23581 0.28029 0.28136 0.28516 0.29861 0.30350 0.34022 0.34153 0.34283 0.34334 0.34472 0.34625 0.67360 0.94389 RFO step: Lambda=-8.84750661D-07. 1 2 3 0.00165850 0.00000158 0.00000000 0.00000936 0.00000925 0.00000925 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 3.44464 3.58072 3.08683 3.06935 3.91457 3.69012 2.86628 2.07556 2.92786 2.08156 2.89870 2.07633 2.08083 2.08517 2.08763 2.13961 1.84747 1.88904 1.96110 1.95161 1.59550 1.91575 2.00192 1.92984 1.79533 1.77315 2.02516 1.92060 1.90356 1.82685 1.93040 1.93709 1.94252 1.79305 1.84369 1.82562 2.00979 2.00308 1.96128 1.89573 1.90964 1.91798 1.93308 1.92559 1.88187 2.18358 -1.96128 0.14056 -0.19432 1.94401 -2.23734 -2.18997 -0.05165 2.05019 1.45064 -0.66203 -2.73502 -2.42455 1.74596 -0.32703 -0.42048 -2.53315 1.67705 -1.57213 2.60668 0.44170 2.63178 0.52740 -1.63758 0.71301 -1.39137 2.72684 -3.05161 1.11948 -0.94362 -0.93711 -3.04920 1.17089 1.22475 -0.88734 -2.95044 0.81421 2.91181 -1.28909 2.80896 -1.37662 0.70567 -1.15600 0.94160 3.02389 -0.00003 -0.00002 0.00050 0.00022 -0.00038 0.00013 -0.00003 -0.00002 0.00002 -0.00001 -0.00005 -0.00001 -0.00003 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00000 -0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00005 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00007 0.00002 0.00000 0.00000 0.00004 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00004 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00061 -0.00030 0.00079 0.00020 -0.00258 0.00043 -0.00034 -0.00017 -0.00016 -0.00016 -0.00011 -0.00006 -0.00018 0.00006 -0.00025 -0.00023 -0.00141 -0.00057 0.00185 0.00007 0.00040 -0.00002 -0.00030 -0.00080 0.00035 -0.00026 0.00108 0.00034 -0.00035 -0.00008 0.00026 0.00002 -0.00021 -0.00044 -0.00106 0.00037 0.00007 0.00047 0.00036 0.00022 -0.00024 -0.00030 0.00009 0.00001 0.00020 0.00133 0.00117 0.00238 0.00136 0.00120 0.00241 0.00069 0.00054 0.00175 -0.00134 -0.00075 -0.00086 -0.00216 -0.00157 -0.00167 0.00007 0.00066 0.00056 -0.00093 -0.00088 -0.00081 -0.00098 -0.00093 -0.00086 -0.00134 -0.00129 -0.00122 0.00077 0.00066 0.00074 0.00113 0.00103 0.00110 0.00119 0.00109 0.00117 -0.00083 -0.00093 -0.00061 -0.00234 -0.00244 -0.00212 -0.00121 -0.00131 -0.00099 0.00015 -0.00004 0.00035 0.00009 -0.00127 0.00041 0.00013 0.00008 0.00041 0.00009 -0.00011 0.00003 0.00005 -0.00010 0.00017 0.00027 -0.00032 -0.00009 -0.00019 0.00015 0.00012 0.00033 -0.00017 0.00011 0.00031 0.00017 -0.00063 -0.00016 0.00013 0.00006 0.00003 -0.00030 0.00025 -0.00021 0.00012 0.00000 -0.00007 0.00012 0.00002 -0.00010 -0.00004 0.00036 0.00017 -0.00030 -0.00008 0.00078 0.00093 0.00043 0.00085 0.00100 0.00050 0.00068 0.00083 0.00033 -0.00099 -0.00086 -0.00095 -0.00055 -0.00042 -0.00051 -0.00068 -0.00055 -0.00063 -0.00024 -0.00032 -0.00044 -0.00077 -0.00084 -0.00097 -0.00090 -0.00097 -0.00110 0.00060 0.00048 0.00039 0.00050 0.00038 0.00029 0.00031 0.00019 0.00010 0.00018 0.00017 -0.00002 0.00016 0.00016 -0.00003 0.00025 0.00024 0.00006 0.00076 -0.00034 0.00114 0.00029 -0.00385 0.00084 -0.00020 -0.00009 0.00025 -0.00007 -0.00022 -0.00004 -0.00013 -0.00003 -0.00008 0.00005 -0.00174 -0.00066 0.00165 0.00021 0.00056 0.00030 -0.00047 -0.00068 0.00070 -0.00010 0.00045 0.00017 -0.00023 -0.00002 0.00030 -0.00028 0.00003 -0.00061 -0.00095 0.00035 -0.00002 0.00059 0.00039 0.00014 -0.00028 0.00005 0.00025 -0.00028 0.00012 0.00211 0.00210 0.00281 0.00221 0.00221 0.00292 0.00137 0.00137 0.00207 -0.00234 -0.00162 -0.00180 -0.00271 -0.00200 -0.00218 -0.00061 0.00011 -0.00007 -0.00117 -0.00120 -0.00126 -0.00175 -0.00178 -0.00184 -0.00224 -0.00226 -0.00232 0.00136 0.00114 0.00113 0.00162 0.00140 0.00139 0.00150 0.00128 0.00127 -0.00065 -0.00076 -0.00063 -0.00217 -0.00228 -0.00215 -0.00096 -0.00107 -0.00094 3.44540 3.58038 3.08797 3.06964 3.91071 3.69097 2.86608 2.07546 2.92811 2.08150 2.89849 2.07630 2.08070 2.08514 2.08755 2.13966 1.84573 1.88838 1.96275 1.95182 1.59606 1.91605 2.00145 1.92916 1.79604 1.77305 2.02561 1.92077 1.90333 1.82683 1.93070 1.93681 1.94255 1.79244 1.84274 1.82597 2.00977 2.00367 1.96167 1.89587 1.90935 1.91803 1.93333 1.92530 1.88199 2.18569 -1.95917 0.14337 -0.19211 1.94622 -2.23442 -2.18860 -0.05028 2.05227 1.44830 -0.66366 -2.73683 -2.42726 1.74396 -0.32921 -0.42109 -2.53304 1.67697 -1.57330 2.60548 0.44045 2.63002 0.52562 -1.63941 0.71077 -1.39363 2.72452 -3.05025 1.12061 -0.94249 -0.93549 -3.04781 1.17228 1.22625 -0.88607 -2.94917 0.81356 2.91105 -1.28972 2.80679 -1.37890 0.70352 -1.15696 0.94053 3.02295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000504 0.000074 0.008175 0.001659 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.110943e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 3 3 6 6 7 7 8 8 8 9 9 6 7 4 5 6 8 7 10 9 11 9 12 13 14 15 1.8228 1.8948 1.6335 1.6242 2.0715 1.9527 1.5168 1.0983 1.5494 1.1015 1.5339 1.0987 1.1011 1.1034 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0004|-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 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 4 4 4 5 5 6 1 1 1 3 3 7 2 2 2 6 6 9 3 3 3 9 9 12 7 7 7 8 8 14 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 6 8 6 8 8 3 7 10 7 10 10 6 9 11 9 11 11 9 12 13 12 13 13 8 14 15 14 15 15 122.5907 105.8522 108.2343 112.3629 111.8192 91.4152 109.7646 114.7016 110.5715 102.8651 101.5942 116.0334 110.0422 109.0659 104.6705 110.6035 110.9873 111.2982 102.7342 105.6356 104.6001 115.1527 114.768 112.3728 108.6171 109.4141 109.8923 110.7574 110.328 107.8233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 6 6 6 1 1 1 3 3 3 10 10 10 2 2 2 6 6 6 11 11 11 3 3 3 12 12 12 13 13 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 1 7 10 1 7 10 1 7 10 9 12 13 9 12 13 9 12 13 2 9 11 2 9 11 2 9 11 8 14 15 8 14 15 8 14 15 7 14 15 7 14 15 7 14 125.1101 -112.3728 8.0535 -11.1336 111.3835 -128.1902 -125.4762 -2.9591 117.4673 83.1154 -37.9317 -156.7053 -138.9166 100.0363 -18.7373 -24.0917 -145.1388 96.0876 -90.0763 149.3518 25.3078 150.7896 30.2177 -93.8263 40.8525 -79.7194 156.2366 -174.8445 64.1412 -54.0655 -53.6923 -174.7065 67.0868 70.1731 -50.8411 -169.0478 46.6506 166.8342 -73.8592 160.9418 -78.8746 40.4319 -66.2339 53.9497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 183.01259999999996 AuxInfo=1/0/N:9,8,7,6,2,1,4,5,3/E:(7,8)/CRV:7.1,8.1/rA:15ClClSO1O1CCCCHHHHHH/rB:;;s3;s3;s1s3;s2s6;s3;s7s8;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 3.545775 0.000000 2.903812 4.257225 0.000000 3.749488 5.080909 1.448458 0.000000 3.005073 5.073147 1.448758 2.535146 0.000000 1.761436 2.738929 1.789189 2.635163 2.668073 0.000000 2.755520 1.775200 2.630350 3.696372 3.381865 1.527741 0.000000 4.136454 4.052522 1.789224 2.638438 2.623810 2.660420 2.440684 0.000000 4.029321 2.731802 2.648554 3.464964 3.648438 2.427207 1.531268 1.527443 0.000000 2.360357 2.862169 2.360222 2.607511 3.496023 1.095464 2.188227 3.202046 2.802968 0.000000 2.858616 2.353655 2.984783 4.290890 3.266836 2.182396 1.096631 2.742731 2.162055 3.093155 0.000000 5.040829 4.849022 2.391760 2.677211 3.304678 3.485752 3.387693 1.091935 2.190694 3.784268 3.804849 0.000000 4.467929 4.522736 2.364860 3.439405 2.589983 3.284985 2.862692 1.093970 2.172563 4.043350 2.732779 1.790707 0.000000 4.878076 3.025223 3.613148 4.483293 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0.01129 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74385 1.22401 0.97446 1.01089 1.09470 0.91333 1.80316 1.78309 1.80161 0.22676 0.22872 0.22691 0.93448 0.67638 0.91485 0.92656 0.49871 0.88046 0.74383 1.22403 0.97419 1.01118 1.08735 0.92456 1.78473 1.80290 1.80069 0.22861 0.22710 0.22732 0.69681 0.92783 0.89936 0.55072 0.94144 0.88986 0.74092 1.22756 0.97464 1.00718 1.15219 0.37292 1.80000 1.80045 1.80054 0.20847 0.20828 0.20693 0.74575 0.75842 0.76308 0.39792 0.44744 0.16531 1.13254 0.85906 0.95538 1.03740 1.16675 1.23071 1.01022 0.41340 0.47136 0.31098 1.13256 0.85903 0.95800 1.03247 1.17536 1.19669 1.03045 0.42173 0.43243 0.33105 1.17424 0.81388 0.70922 0.83971 0.89075 0.79833 0.97934 0.11953 0.04804 0.31473 1.17434 0.81405 0.72016 0.70951 0.76915 0.89570 0.94759 0.03121 0.09130 0.23369 1.17414 0.81410 0.72179 0.72392 0.89603 0.87475 0.96825 0.08537 0.12158 0.22305 1.17422 0.81426 0.72300 0.59795 0.85957 0.87595 0.95344 0.07686 0.09174 0.23058 0.49985 0.12760 0.50906 0.16132 0.50549 0.20455 0.50569 0.20943 0.51174 0.20882 0.51128 0.22916 3.3974 3.8109 -0.7355 5.1581 -88.5636 -70.1971 -77.1081 -1.7497 0.6687 -3.5316 -9.9407 8.4259 1.5148 -1.7497 0.6687 -3.5316 -30.0845 49.7221 -6.9025 -15.8496 19.6748 -5.4155 2.5531 15.6523 -2.4262 4.5109 -1315.2550 -718.3570 -230.5701 9.6498 0.2838 17.5062 4.1797 -6.2645 -8.4577 -331.7566 -273.6638 -160.9829 -12.2111 -8.3770 4.8613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.01259999999996 AuxInfo=1/0/N:9,8,7,6,2,1,4,5,3/E:(7,8)/CRV:7.1,8.1/rA:15ClClSO1O1CCCCHHHHHH/rB:;;s3;s3;s1s3;s2s6;s3;s7s8;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 3.806784 0.000000 3.188660 4.519482 0.000000 4.281961 5.129562 1.633480 0.000000 3.327359 5.697069 1.624230 2.857365 0.000000 1.822826 2.803737 2.071499 2.967820 3.080502 0.000000 2.816750 1.894837 2.826813 3.818107 3.902093 1.516772 0.000000 4.257579 4.191789 1.952729 2.911626 2.967990 2.881677 2.504170 0.000000 4.117225 2.812275 2.736167 3.455454 4.036300 2.520921 1.549357 1.533928 0.000000 2.436392 2.915146 2.532189 2.788878 3.725803 1.098337 2.229187 3.519058 3.006410 0.000000 2.804624 2.420941 3.322969 4.603394 4.000362 2.170421 1.101516 2.846718 2.203094 3.101225 0.000000 5.237603 5.012444 2.485343 2.924807 3.476546 3.780742 3.483290 1.098748 2.234476 4.228232 3.914880 0.000000 4.319048 4.636209 2.471768 3.754282 2.897826 3.331212 2.858615 1.101127 2.231738 4.186313 2.766972 1.827772 0.000000 4.908261 3.015165 3.750703 4.502851 4.904904 3.470314 2.180498 2.184083 1.103425 3.997512 2.480383 2.716506 2.558227 0.000000 4.608462 2.928448 3.019558 3.184706 4.544570 2.827200 2.187623 2.179615 1.104727 2.899427 3.103706 2.486091 3.128849 1.784429 0.000000 1.2855781 0.7518217 0.5595490 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= 124 124 124 124 124 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 3081 NPrTT= 14400 LenC2= 2817 LenP2D= 9115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.43D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1623.37918745303 -1623.24224826057 0.136939192457 -1623.66579162797 -0.423543367397 -1623.69794039599 -0.032148768024 -1623.77950211757 -0.081561721582 -1623.78374349441 -0.004241376836 -1623.78516784779 -0.001424353386 -1623.78533460538 -0.000166757590 -1623.78533965635 -0.000005050967 -1623.78534087833 -0.000001221975 -1623.78540967741 -0.000068799084 -1623.78540985270 -0.000000175289 -1623.78540969915 0.000000153547 -1623.78540991856 -0.000000219414 -1623.78540992532 -0.000000006753 -1623.78540992601 -0.000000000695 -1623.78540992606 -0.000000000045 -1623.78540992607 -0.000000000013 -1623.78540993 18 1.620681681785e+03 -5.437112139178e+03 1.397399093029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103849. IVT= 67720 IEndB= 67720 NGot= 402653184 MDV= 370573464 LenX= 370573464 LenY= 370557147 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33664317e+00 1.49932950e+00 -2.89348465e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 16 8 8 6 6 6 6 1 1 1 1 1 1 0.004215961 -0.036239978 -0.008386464 0.035803308 -0.006519269 0.011181294 0.085339939 0.055622562 -0.014532214 -0.094548170 0.016329092 0.165336997 -0.080597461 -0.083160134 -0.146374437 0.053689311 -0.008263224 0.011465155 -0.021237065 0.007936822 -0.002948435 0.018773062 0.046916748 -0.017963560 -0.000428767 0.007998205 0.001823928 0.000972742 0.002227016 0.003098733 -0.001506926 -0.004244239 -0.003404226 -0.004557993 0.001166906 0.002587771 -0.003272833 -0.000705924 -0.004302788 0.003705250 0.001259804 -0.002543992 0.003649642 -0.000324386 0.004962237 0.165336997 0.045100550 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1623.86994788340 -1623.86999101078 -0.000043127381 -1623.86994766361 0.000043347169 -1623.86999266804 -0.000045004431 -1623.86999525041 -0.000002582370 -1623.86999548256 -0.000000232149 -1623.86999549245 -0.000000009893 -1623.86999549276 -0.000000000306 -1623.86999549278 -0.000000000027 -1623.86999549278 0.000000000008 -1623.86999549 10 1.618870315485e+03 -5.333445224765e+03 1.347190822935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103849. IVT= 67720 IEndB= 67720 NGot= 402653184 MDV= 370573464 LenX= 370573464 LenY= 370557147 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= 8001 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.737192 -100.722871 -88.295697 -18.784684 -18.779564 -10.020960 -10.017467 -9.980764 -9.967219 -9.215737 -9.201396 -7.888830 -7.042032 -7.027801 -7.027506 -7.027028 -7.013463 -7.013154 -5.909096 -5.906957 -5.905116 -0.980522 -0.893568 -0.851285 -0.803257 -0.771819 -0.690728 -0.673620 -0.585942 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15.957026 21.398507 21.398553 18.404103 20.478993 20.498000 20.479514 20.498687 20.497707 20.498134 17.465707 17.471721 17.476061 2.600072 2.857020 1.938256 2.550372 2.290511 2.232940 2.343991 1.808815 1.832974 1.288646 1.675896 1.306536 1.807573 1.840145 1.755367 2.043561 1.800774 1.847413 1.351419 2.345664 2.385714 2.320742 2.375960 2.236134 2.272291 2.339623 2.223242 2.991244 2.846669 2.571226 2.430974 2.518101 2.653548 1.345829 1.313982 1.262998 1.486331 1.421288 1.266423 1.464811 1.623763 1.692722 1.322172 1.409017 1.414264 1.485628 1.933845 1.406604 1.836680 1.715218 2.486277 2.073657 2.534467 2.401396 2.449505 2.759920 2.839801 2.802807 3.020224 2.620613 2.788869 2.872015 3.058426 3.121372 3.127195 2.961192 2.761478 2.599643 2.807280 3.015914 3.172792 2.892794 3.207060 3.193283 3.160068 3.243367 2.788142 2.633808 2.921275 3.021037 3.157834 3.094288 4.635442 4.715344 13.814896 13.888017 13.901576 16.525959 16.513163 16.549509 16.534703 16.520540 16.568599 29.673032 34.764076 34.790505 57.415485 57.405895 57.391726 57.373765 105.856830 105.856826 495.255453 561.724575 561.793545 1.618870315485D+03 PT617.500S 2017-07-17T11:44:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl S O O C C C C H H H H H H 0.137092 0.057489 1.221987 -0.587792 -0.569783 -0.687773 -0.386698 -0.602986 -0.397559 0.372554 0.329614 0.289968 0.284880 0.279441 0.259564 0.00000 -10.02096 -10.01747 -9.98076 -9.96722 -9.21574 -9.20140 -7.88883 -7.04203 -7.02780 -7.02751 -7.02703 -7.01346 -7.01315 -5.90910 -5.90696 -5.90512 -0.98052 -0.89357 -0.85129 -0.80326 -0.77182 -0.69073 -0.67362 -0.58594 -0.57456 -0.49213 -0.48058 -0.46005 -0.43293 -0.42676 -0.41960 -0.39411 -0.39262 -0.38449 -0.36524 -0.30882 -0.29823 -0.29118 -0.28583 -0.26184 -0.25700 -0.25258 -0.24382 -0.12118 -0.07506 -0.06506 -0.04732 -0.03384 0.00902 0.06697 0.07195 0.07501 0.10605 0.11489 0.13191 0.14476 0.17684 0.18610 0.22951 0.23651 0.25000 0.25999 0.28490 0.29654 0.31228 0.33660 0.35483 0.37928 0.39355 0.42893 0.46206 0.53594 0.55682 0.56488 0.58735 0.61700 0.63039 0.66213 0.67805 0.70251 0.71135 0.73119 0.74246 0.77846 0.78589 0.79701 0.85551 0.87517 0.90217 0.91406 0.93935 0.97416 1.01746 1.06366 1.10366 1.14779 1.20702 1.25639 1.37945 1.44800 5.07077 5.08756 5.10897 5.85904 5.86457 5.87635 5.87797 5.88435 5.89722 7.27757 8.62837 8.68689 22.39067 22.48683 22.56400 22.58201 41.40205 41.40640 191.50220 217.50253 217.56893 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.73719 -100.72287 -88.29570 -18.78468 -18.77956 -10.02096 -10.01747 -9.98076 -9.96722 -9.21574 -9.20140 -7.88883 -7.04203 -7.02780 -7.02751 -7.02703 -7.01346 -7.01315 -5.90910 -5.90696 -5.90512 -0.98052 -0.89357 -0.85129 -0.80326 -0.77182 -0.69073 -0.67362 -0.58594 -0.57456 -0.49213 -0.48058 -0.46005 -0.43293 -0.42676 -0.41960 -0.39411 -0.39262 -0.38449 -0.36524 -0.30882 -0.29823 -0.29118 -0.28583 -0.26184 -0.25700 -0.25258 -0.24382 -0.12118 -0.07506 -0.06506 -0.04732 -0.03384 0.00902 0.06697 0.07195 0.07501 0.10605 0.11489 0.13191 0.14476 0.17684 0.18610 0.22951 0.23651 0.25000 0.25999 0.28490 0.29654 0.31228 0.33660 0.35483 0.37928 0.39355 0.42893 0.46206 0.53594 0.55682 0.56488 0.58735 0.61700 0.63039 0.66213 0.67805 0.70251 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-0.07490 0.01028 0.00236 -0.03912 0.03070 -0.23920 0.17850 -0.06315 0.35498 0.13841 -0.13726 0.70976 0.76539 0.22347 0.38740 0.75054 0.27487 -0.32198 -0.02438 0.02443 0.00010 0.01935 -0.00231 0.00236 0.01297 0.01690 0.00760 -0.01955 0.02122 0.00892 0.02201 0.02311 0.00761 -0.00179 0.00029 0.00285 -0.00153 0.00342 0.00172 0.00396 0.00000 -0.00002 -0.00004 -0.00036 -0.00015 0.00049 0.00024 0.00073 0.00356 -0.00001 -0.00066 -0.00035 0.00049 -0.00034 0.00024 -0.00037 -0.00095 0.00028 0.00086 -0.00163 0.00122 -0.00099 0.00265 -0.01533 -0.00197 0.01191 0.01054 -0.00955 0.02732 0.01701 0.02693 0.05639 -0.02651 -0.02231 -0.00968 -0.06978 -0.00771 0.02936 0.04100 0.15367 -0.02864 0.03118 0.08367 0.01600 0.04103 -0.04184 0.04739 0.03145 0.00877 0.13325 -0.04450 -0.08075 -0.09984 0.13868 -0.62331 0.05697 -0.59455 0.04433 1.47964 0.87727 0.12654 -1.57308 0.81810 -0.39924 0.70908 -0.26710 0.22981 -0.06615 0.30383 -0.91730 -1.12136 -0.38737 -1.04611 -0.28685 -0.73524 -0.97876 0.38236 -0.08611 0.04196 -0.02863 -0.27859 -0.19757 -0.19570 0.52151 -0.25714 -0.07802 -0.20660 -0.10594 0.13183 0.23886 -0.45064 0.76765 -0.09629 0.96490 -1.12566 -0.80511 -0.32024 -1.01831 -1.91454 -0.95879 -0.81608 -1.07003 0.23676 -0.02321 -0.20920 -0.07133 0.21515 -0.04029 0.05366 0.01622 -0.06091 -0.09969 0.01001 -0.03885 0.05680 -0.03683 0.03121 -0.09773 -0.07288 -0.00218 -0.11155 0.01424 0.02816 0.00822 -0.00598 0.00759 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74386 1.22399 0.97461 1.01125 1.09653 0.91592 1.80245 1.78579 1.79854 0.22718 0.22861 0.22742 0.92104 0.70801 0.87236 0.93707 0.59967 0.84411 0.74385 1.22400 0.97449 1.01155 1.08853 0.92558 1.78497 1.80285 1.79908 0.22922 0.22746 0.22784 0.69152 0.92284 0.87434 0.61934 0.96835 0.88408 0.74107 1.22732 0.97808 1.00580 1.14448 0.57921 1.79714 1.79783 1.79600 0.20988 0.20971 0.20821 0.69272 0.70465 0.69865 0.47191 0.49382 0.26482 1.13289 0.85890 0.98016 1.02345 1.19536 1.20677 0.84816 0.48897 0.50327 0.30475 1.13291 0.85886 0.98406 1.02161 1.08133 1.13658 1.02865 0.41927 0.45560 0.40369 1.17459 0.81387 0.72153 0.83952 0.80360 0.76503 0.93973 0.13800 0.05618 0.27156 1.17450 0.81403 0.72657 0.71313 0.73421 0.88785 0.92320 0.04875 0.07092 0.23457 1.17438 0.81408 0.72781 0.75406 0.86643 0.82685 0.93144 0.09469 0.17762 0.20179 1.17427 0.81427 0.72518 0.61258 0.85745 0.86301 0.95179 0.08292 0.08628 0.20497 0.49923 0.14070 0.50632 0.18366 0.50324 0.19783 0.50379 0.21592 0.50591 0.21809 0.50547 0.22178 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl S O O C C C C H H H H H H 0.081584 0.000103 0.978715 -0.542686 -0.522549 -0.523600 -0.327746 -0.569162 -0.372723 0.360071 0.310015 0.298932 0.280289 0.276004 0.272752 0.00000 1.35729734e+00 1.41800251e+00 -7.07722522e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4499 3.6042 -1.7989 5.3036 -90.7920 -70.1651 -77.6656 -2.1258 0.8220 -4.7117 -11.2511 9.3758 1.8753 -2.1258 0.8220 -4.7117 -24.1309 45.5069 -17.5898 -14.0388 19.5190 -6.9477 3.6506 9.6985 -4.3492 5.5754 -1506.1256 -765.8296 -299.1737 1.4430 -26.1259 13.8625 -35.3630 -11.7067 -50.0341 -367.1030 -309.8224 -177.4812 -29.1131 -11.3434 7.8228 0 -1623.8699955 8.053E-9 1.498E-4 -8.3649003,6.970657,1.3942432,-1.5804532,0.6111392,-3.5030065 C01 [X(C4H6Cl2O2S1)] 1.3572973 1.4180025 -0.7077225 @ 0.000011194 0.000023882 0.000025908 -0.000017534 0.000028716 0.000002387 0.000557421 -0.000333781 -0.000232654 -0.000113316 0.000111844 0.000476385 -0.000123073 -0.000096936 -0.000166148 -0.000338007 0.000198679 -0.000036275 0.000014021 -0.000066684 0.000027544 0.000090394 0.000168230 -0.000142336 -0.000057933 0.000040021 -0.000007797 0.000006638 -0.000001608 -0.000013028 0.000005414 -0.000011760 0.000023358 -0.000013074 -0.000036356 0.000018848 -0.000013691 -0.000020900 0.000023269 0.000009239 -0.000017278 0.000008342 -0.000017692 0.000013932 -0.000007802 183.01259999999996 AuxInfo=1/0/N:9,8,7,6,2,1,4,5,3/E:(7,8)/CRV:7.1,8.1/rA:15ClClSO1O1CCCCHHHHHH/rB:;;s3;s3;s1s3;s2s6;s3;s7s8;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000142835 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H6Cl2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.01259999999996 0 1 AuxInfo=1/0/N:9,8,7,6,2,1,4,5,3/E:(7,8)/CRV:7.1,8.1/rA:15ClClSO1O1CCCCHHHHHH/rB:;;s3;s3;s1s3;s2s6;s3;s7s8;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5567.inp" -scrdir="/scratch/" chk=000142835-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 000142835 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 32 16 16 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 (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| 0.000537 0.000179 0.007741 0.002543 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.106460e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 743.5140894005 126 276 126 48 48 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.01259999999996 AuxInfo=1/0/N:9,8,7,6,2,1,4,5,3/E:(7,8)/CRV:7.1,8.1/rA:15ClClSO1O1CCCCHHHHHH/rB:;;s3;s3;s1s3;s2s6;s3;s7s8;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 3.806783 0.000000 3.188660 4.519482 0.000000 4.281961 5.129562 1.633480 0.000000 3.327359 5.697069 1.624230 2.857365 0.000000 1.822826 2.803737 2.071500 2.967821 3.080503 0.000000 2.816750 1.894837 2.826813 3.818107 3.902093 1.516772 0.000000 4.257579 4.191789 1.952729 2.911627 2.967990 2.881677 2.504170 0.000000 4.117225 2.812275 2.736167 3.455454 4.036300 2.520922 1.549357 1.533929 0.000000 2.436392 2.915146 2.532190 2.788878 3.725803 1.098338 2.229187 3.519058 3.006410 0.000000 2.804623 2.420940 3.322969 4.603395 4.000362 2.170421 1.101516 2.846719 2.203094 3.101224 0.000000 5.237602 5.012443 2.485342 2.924807 3.476546 3.780742 3.483289 1.098748 2.234476 4.228232 3.914879 0.000000 4.319048 4.636209 2.471767 3.754282 2.897826 3.331212 2.858615 1.101127 2.231739 4.186314 2.766973 1.827772 0.000000 4.908261 3.015165 3.750703 4.502852 4.904904 3.470314 2.180498 2.184083 1.103425 3.997512 2.480383 2.716505 2.558227 0.000000 4.608462 2.928448 3.019558 3.184707 4.544570 2.827200 2.187623 2.179616 1.104727 2.899428 3.103706 2.486092 3.128850 1.784429 0.000000 C4H6Cl2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.01259999999996 AuxInfo=1/0/N:9,8,7,6,2,1,4,5,3/E:(7,8)/CRV:7.1,8.1/rA:15ClClSO1O1CCCCHHHHHH/rB:;;s3;s3;s1s3;s2s6;s3;s7s8;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;; 1.2855782 0.7518217 0.5595490 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= 3081 NPrTT= 14400 LenC2= 2817 LenP2D= 9115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.43D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1623.42603205618 -1621.65207762512 1.773954431062 -1622.99516290057 -1.343085275447 -1623.77357524715 -0.778412346587 -1623.60475065023 0.168824596919 -1623.70459960706 -0.099848956821 -1623.85752651335 -0.152926906295 -1623.86859427936 -0.011067766009 -1623.86983335368 -0.001239074324 -1623.86987731187 -0.000043958185 -1623.86989127438 -0.000013962514 -1623.86989195512 -0.000000680735 -1623.86995055949 -0.000058604375 -1623.86995064644 -0.000000086944 -1623.86995001699 0.000000629449 -1623.86995073229 -0.000000715303 -1623.86995077276 -0.000000040465 -1623.86995077549 -0.000000002731 -1623.86995077613 -0.000000000643 -1623.86995077612 0.000000000009 -1623.86995077613 -0.000000000013 -1623.86995078 21 1.618870427082e+03 -5.333445474313e+03 1.347191007054e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104053. IVT= 67924 IEndB= 67924 NGot= 939524096 MDV= 907444172 LenX= 907444172 LenY= 907427855 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33040818. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.80D-15 2.08D-09 XBig12= 3.09D+02 1.02D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.80D-15 2.08D-09 XBig12= 1.45D+02 2.70D+00. 45 vectors produced by pass 2 Test12= 7.80D-15 2.08D-09 XBig12= 9.59D-01 1.58D-01. 45 vectors produced by pass 3 Test12= 7.80D-15 2.08D-09 XBig12= 1.92D-03 5.53D-03. 38 vectors produced by pass 4 Test12= 7.80D-15 2.08D-09 XBig12= 5.75D-07 9.24D-05. 7 vectors produced by pass 5 Test12= 7.80D-15 2.08D-09 XBig12= 4.36D-11 5.87D-07. 3 vectors produced by pass 6 Test12= 7.80D-15 2.08D-09 XBig12= 3.42D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 228 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.325 -1.297 95.736 -3.268 -3.490 73.028 251.556 3.144 194.517 -12.758 -39.198 179.391 (Enter /mnt/data/applications/G09/g09/l716.exe) PT360.300S 2017-07-17T17:09:57.000+02:00 -100.73719 -100.72286 -88.29570 -18.78469 -18.77956 -10.02095 -10.01746 -9.98076 -9.96722 -9.21573 -9.20139 -7.88883 -7.04203 -7.02780 -7.02750 -7.02702 -7.01346 -7.01315 -5.90910 -5.90696 -5.90512 -0.98052 -0.89357 -0.85128 -0.80325 -0.77182 -0.69073 -0.67362 -0.58594 -0.57456 -0.49212 -0.48058 -0.46005 -0.43293 -0.42676 -0.41960 -0.39411 -0.39262 -0.38449 -0.36524 -0.30882 -0.29823 -0.29118 -0.28582 -0.26184 -0.25699 -0.25258 -0.24382 -0.12118 -0.07506 -0.06505 -0.04732 -0.03383 0.00903 0.06697 0.07195 0.07502 0.10605 0.11488 0.13191 0.14476 0.17684 0.18611 0.22952 0.23652 0.25001 0.26002 0.28491 0.29653 0.31231 0.33661 0.35485 0.37930 0.39356 0.42892 0.46207 0.53595 0.55683 0.56488 0.58734 0.61701 0.63039 0.66214 0.67805 0.70252 0.71134 0.73120 0.74248 0.77847 0.78590 0.79703 0.85550 0.87518 0.90219 0.91407 0.93934 0.97420 1.01746 1.06366 1.10365 1.14778 1.20702 1.25638 1.37945 1.44799 5.07077 5.08757 5.10896 5.85901 5.86457 5.87634 5.87796 5.88436 5.89722 7.27757 8.62836 8.68688 22.39067 22.48683 22.56401 22.58201 41.40205 41.40640 191.50219 217.50253 217.56893 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl S O O C C C C H H H H H H 0.081563 0.000101 0.978756 -0.542707 -0.522545 -0.523603 -0.327616 -0.569391 -0.372591 0.360048 0.309978 0.298977 0.280323 0.275985 0.272723 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl S O O C C C C 0.081563 0.000101 0.978756 -0.542707 -0.522545 -0.163555 -0.017638 0.009910 0.176117 0.00000 -1.27969024e+00 -1.28818632e+00 -1.02800369e+00 1.15324596e+02 -1.29702339e+00 9.57360255e+01 -3.26788850e+00 -3.48953554e+00 7.30280490e+01 -16.2588 -5.1445 -0.0029 -0.0018 0.0018 5.0757 32.8101 118.8502 128.7071 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 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 32.6010 118.8488 128.7069 160.5912 180.0892 221.6980 252.6249 303.6670 316.0667 355.8540 388.5981 453.9512 519.4901 567.0099 710.8974 733.2058 811.1226 846.6196 896.7132 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