Gaussian 09 GINC-KIMIK2133 CBGUSER 000078480 EM64L-G09RevD.01 13-Jun-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 193.54349999999994 0 1 AuxInfo=1/0/N:11,8,9,12,7,6,10,13,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:17ClOO1O1NC3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s6;s6;s7;s2s3s7;s8;s1s9s11;s2s4s5;s8;s9;s5;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23662.inp" -scrdir="/scratch/" chk=000078480.chk nprocshared=8 mem=31GB #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 000078480 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 10 13 10 13 6 13 16 7 8 9 10 11 14 12 15 12 17 1.7212 1.3597 1.3724 1.2251 1.2312 1.3893 1.3779 1.0159 1.3842 1.3958 1.398 1.4691 1.3946 1.0867 1.396 1.0873 1.3952 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 13 5 5 7 6 6 9 6 6 11 7 7 12 2 2 3 8 8 12 1 1 9 2 2 4 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 16 16 7 8 8 9 10 10 11 14 14 12 15 15 3 7 7 12 17 17 9 11 11 4 5 5 123.5677 122.64 118.5483 118.8116 118.9623 120.4192 120.6185 119.9699 119.1747 120.8554 119.5679 120.9067 119.5254 119.7019 120.5349 119.7632 121.6418 117.58 120.7782 120.0091 119.1925 120.7984 119.9664 119.9009 120.1327 120.0586 118.0753 121.8661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 13 13 16 16 6 6 16 16 5 5 8 8 5 5 7 7 6 6 10 10 6 6 9 9 6 6 14 14 7 7 15 15 8 8 17 17 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 13 13 6 6 6 6 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 7 4 5 7 8 7 8 2 4 2 4 9 10 9 10 11 14 11 14 12 15 12 15 2 3 2 3 12 17 12 17 1 11 1 11 1 9 1 9 -179.9799 0.0638 179.978 -0.0506 0.015 -179.9849 -179.9918 0.0084 0.0088 179.9797 -179.9844 -0.0135 179.9716 -0.0006 -0.0286 179.9993 -179.9905 0.0046 0.0096 -179.9952 0.0331 -179.9831 -179.9952 -0.0114 -0.0369 -179.9936 179.9911 0.0345 0.0047 -179.9973 -179.9905 0.0075 -179.9987 -0.0188 0.0174 179.9972 179.9799 0.0 -0.018 -179.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 102 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 17 17 17 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= 4095 NPrTT= 21194 LenC2= 3741 LenP2D= 13238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.88D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01434 0.01694 0.01883 0.01906 0.01989 0.02007 0.02105 0.02128 0.02136 0.02147 0.02150 0.02152 0.02153 0.02156 0.15196 0.16001 0.16021 0.16068 0.16980 0.22506 0.23582 0.23942 0.24690 0.25000 0.25008 0.25061 0.25488 0.27997 0.35118 0.35147 0.35186 0.35297 0.38286 0.41502 0.42241 0.45070 0.46202 0.46454 0.46512 0.46863 0.48625 0.48942 0.51839 0.91529 0.92702 RFO step: Lambda=-3.22461349D-05 EMin= 1.43442827D-02 1 2 3 0.00166416 0.00000291 0.00000000 0.00000273 0.00000114 0.00000114 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.43587 2.73111 2.69595 2.34269 2.34134 2.65475 2.64138 1.93252 2.69160 2.67872 2.67836 2.79248 2.65844 2.06986 2.64663 2.06744 2.67446 2.06726 2.18891 2.18949 2.09066 2.00303 2.07660 2.11497 2.09162 2.09864 2.09831 2.08623 2.09064 2.10327 2.08927 2.07626 2.07269 2.13424 2.05444 2.01153 2.21721 2.08976 2.09996 2.09346 2.08861 2.07513 2.11944 2.10799 2.00152 2.17368 -3.14088 -0.00038 3.14137 0.00021 -0.00001 3.14149 -3.14141 0.00008 -0.00001 -3.14114 3.14141 0.00027 3.14157 -0.00018 0.00008 3.14152 -3.14155 0.00007 -0.00006 3.14156 -0.00006 3.14153 -3.14150 0.00009 0.00035 3.14073 -3.14140 -0.00102 0.00002 3.14158 3.14159 -0.00004 3.14155 0.00002 -0.00004 -3.14157 -3.14153 0.00000 0.00009 -3.14156 -0.00107 0.00245 -0.00147 -0.00170 0.00008 -0.00048 -0.00014 -0.00027 -0.00107 -0.00002 0.00017 -0.00056 -0.00040 -0.00008 -0.00033 -0.00016 -0.00017 -0.00017 -0.00092 -0.00005 -0.00023 0.00027 0.00026 -0.00034 0.00008 -0.00004 0.00005 -0.00002 0.00009 -0.00008 -0.00001 0.00002 0.00027 -0.00028 0.00009 0.00004 -0.00013 -0.00013 -0.00010 0.00023 -0.00003 0.00005 -0.00002 0.00004 0.00061 -0.00064 -0.00003 0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00335 0.00496 0.00169 -0.00090 -0.00076 -0.00124 0.00022 0.00008 -0.00012 0.00008 0.00083 -0.00184 -0.00011 -0.00010 -0.00098 -0.00021 -0.00062 -0.00023 -0.00172 0.00036 -0.00018 -0.00019 0.00049 -0.00036 -0.00014 -0.00005 0.00072 -0.00067 0.00041 -0.00051 0.00009 -0.00071 -0.00034 0.00105 -0.00173 -0.00011 0.00185 -0.00088 0.00086 0.00002 -0.00038 -0.00099 0.00137 -0.00025 0.00026 0.00000 0.00009 -0.00015 0.00001 0.00011 -0.00002 -0.00004 0.00001 -0.00001 -0.00002 0.00009 -0.00005 0.00006 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00010 -0.00016 0.00009 -0.00018 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00395 0.00374 -0.00333 -0.00140 0.00054 -0.00051 -0.00030 -0.00057 -0.00207 0.00006 0.00011 -0.00061 -0.00080 -0.00008 -0.00022 -0.00028 0.00018 -0.00031 -0.00217 -0.00071 -0.00091 0.00162 0.00042 -0.00080 0.00038 -0.00023 0.00004 0.00019 0.00009 -0.00017 0.00007 0.00033 0.00171 -0.00204 0.00049 0.00039 -0.00088 -0.00015 -0.00109 0.00124 -0.00007 0.00049 -0.00042 0.00041 0.00203 -0.00244 -0.00224 0.00180 0.00025 -0.00118 0.00009 0.00040 -0.00038 -0.00007 0.00016 -0.00134 0.00061 -0.00089 0.00039 0.00059 0.00009 0.00029 -0.00030 -0.00024 0.00000 0.00006 -0.00012 0.00004 -0.00032 -0.00015 -0.00144 0.00305 -0.00124 0.00325 -0.00007 0.00003 -0.00012 -0.00003 0.00012 0.00006 -0.00005 -0.00011 -0.00003 0.00003 -0.00012 -0.00006 -0.00060 0.00869 -0.00164 -0.00230 -0.00021 -0.00175 -0.00009 -0.00049 -0.00219 0.00014 0.00094 -0.00245 -0.00090 -0.00017 -0.00121 -0.00049 -0.00044 -0.00054 -0.00389 -0.00034 -0.00109 0.00143 0.00091 -0.00115 0.00024 -0.00028 0.00076 -0.00048 0.00051 -0.00067 0.00017 -0.00038 0.00137 -0.00099 -0.00124 0.00028 0.00096 -0.00103 -0.00023 0.00126 -0.00045 -0.00050 0.00094 0.00015 0.00229 -0.00244 -0.00215 0.00165 0.00027 -0.00107 0.00008 0.00036 -0.00036 -0.00008 0.00014 -0.00125 0.00056 -0.00083 0.00037 0.00056 0.00009 0.00028 -0.00030 -0.00024 -0.00001 0.00005 -0.00011 0.00004 -0.00030 -0.00015 -0.00133 0.00289 -0.00115 0.00307 -0.00006 0.00002 -0.00011 -0.00004 0.00011 0.00004 -0.00005 -0.00011 -0.00003 0.00004 -0.00010 -0.00004 3.43527 2.73980 2.69431 2.34038 2.34112 2.65299 2.64130 1.93203 2.68941 2.67886 2.67930 2.79002 2.65754 2.06969 2.64542 2.06695 2.67402 2.06672 2.18502 2.18915 2.08957 2.00446 2.07751 2.11382 2.09186 2.09836 2.09907 2.08575 2.09115 2.10260 2.08944 2.07588 2.07406 2.13325 2.05320 2.01181 2.21817 2.08873 2.09974 2.09472 2.08816 2.07463 2.12039 2.10814 2.00381 2.17123 3.14015 0.00127 -3.14155 -0.00085 0.00007 -3.14134 3.14141 0.00000 0.00013 3.14079 -3.14122 -0.00056 -3.14124 0.00039 0.00017 -3.14139 3.14134 -0.00017 -0.00007 -3.14158 -0.00017 3.14157 3.14139 -0.00006 -0.00099 -3.13957 3.14064 0.00205 -0.00004 -3.14159 3.14147 -0.00007 -3.14152 0.00007 -0.00008 3.14151 -3.14156 0.00004 -0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002446 0.000439 0.006673 0.001664 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.152936e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 10 13 10 13 6 13 16 7 8 9 10 11 14 12 15 12 17 1.8182 1.4452 1.4266 1.2397 1.239 1.4048 1.3978 1.0226 1.4243 1.4175 1.4173 1.4777 1.4068 1.0953 1.4005 1.094 1.4153 1.0939 -DE/DX = -0.0011|-DE/DX = 0.0024|-DE/DX = -0.0015|-DE/DX = -0.0017|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0011|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 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 10 6 6 13 5 5 7 6 6 9 6 6 11 7 7 12 2 2 3 8 8 12 1 1 9 2 2 4 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 16 16 7 8 8 9 10 10 11 14 14 12 15 15 3 7 7 12 17 17 9 11 11 4 5 5 125.4155 125.4487 119.786 114.7653 118.9802 121.1787 119.841 120.2433 120.2245 119.5322 119.785 120.5085 119.7066 118.9608 118.7565 122.2828 117.711 115.2523 127.0367 119.7347 120.3191 119.9462 119.6687 118.8961 121.4353 120.7787 114.6788 124.5425 -DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0006 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 13 13 10 10 13 13 16 16 6 6 16 16 5 5 8 8 5 5 7 7 6 6 10 10 6 6 9 9 6 6 14 14 7 7 15 15 8 8 17 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 10 10 13 13 6 6 6 6 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 7 4 5 7 8 7 8 2 4 2 4 9 10 9 10 11 14 11 14 12 15 12 15 2 3 2 3 12 17 12 17 1 11 1 11 1 9 1 180.041 -0.0218 -180.0127 0.0123 -0.0003 -180.0062 180.0103 0.0045 -0.0003 180.0257 -180.0105 0.0155 -180.0011 -0.0101 0.0046 -180.0043 180.0025 0.0039 -0.0034 -180.002 -0.0036 179.9962 180.0053 0.0051 0.0199 -180.0497 180.011 -0.0586 0.0011 -180.0008 179.9998 -0.0022 -180.0023 0.0013 -0.0021 180.0015 -179.9965 -0.0001 0.0054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 193.54349999999994 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74382 1.22404 0.97448 1.00973 1.09047 0.92270 1.78483 1.80153 1.80243 0.22811 0.22685 0.22748 0.70312 0.91431 0.91801 0.55119 0.89609 0.95702 1.13228 0.85931 0.95534 0.84254 1.16139 1.08291 1.23840 0.25200 0.18361 0.44584 1.13251 0.85915 0.97780 0.85153 1.31002 1.07804 0.99802 0.43557 0.19514 0.34821 1.13251 0.85917 0.97882 0.83551 1.07628 1.27256 1.03961 0.22153 0.40855 0.36736 1.15904 0.83118 0.82269 0.72600 0.97618 0.99879 1.18653 0.07513 0.22174 0.46123 1.17428 0.81390 0.76628 0.26437 0.85163 0.96054 0.80921 -0.06636 -0.17938 0.18808 1.17418 0.81393 0.75154 0.42804 0.92429 0.91064 0.84385 -0.01494 -0.13759 0.24409 1.17428 0.81410 0.74856 0.52318 0.91618 0.93947 0.79954 0.06431 0.16061 0.24475 1.17434 0.81395 0.75292 0.55766 0.90779 0.97259 0.74875 0.00018 0.16493 0.18498 1.17443 0.81392 0.80090 0.18465 0.83966 0.90776 0.76993 0.11473 0.06568 0.15470 1.17438 0.81404 0.75815 0.50740 0.94577 0.92513 0.75156 0.07945 -0.00482 0.20993 1.17432 0.81400 0.74916 0.62198 0.82468 0.94468 0.84447 -0.04703 0.01520 0.25568 1.17436 0.81435 0.79479 0.12826 0.89471 0.81379 0.81470 0.07655 0.17810 0.14566 0.51626 0.23733 0.50757 0.19128 0.48630 0.15773 0.51382 0.22011 3.9957 5.2520 -0.0013 6.5992 -99.1280 -77.8367 -80.0783 -0.8621 0.0029 0.0016 -13.4470 7.8443 5.6027 -0.8621 0.0029 0.0016 -16.2244 60.9802 0.0059 -13.7153 3.7727 -0.0005 -37.1947 -2.1357 -0.0023 0.0022 -3165.5988 -793.8726 -79.2535 122.6244 0.0246 10.7865 -0.0045 0.0207 -0.0076 -590.2580 -485.1515 -151.5813 0.0164 0.0182 14.6473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.54349999999994 AuxInfo=1/0/N:11,8,9,12,7,6,10,13,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:17ClOO1O1NC3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s6;s6;s7;s2s3s7;s8;s1s9s11;s2s4s5;s8;s9;s5;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.548932 0.000000 5.539897 2.300403 0.000000 8.150406 2.319350 4.619486 0.000000 6.035604 2.377858 4.084451 2.335109 0.000000 4.630953 2.812296 3.685326 3.631070 1.404831 0.000000 4.107653 2.468710 2.434608 4.146369 2.437464 1.424335 0.000000 4.106663 4.229616 4.887502 4.793575 2.458620 1.417518 2.459145 0.000000 2.790727 3.775366 2.933168 5.563655 3.736958 2.463963 1.417325 2.843558 0.000000 5.288326 1.445241 1.239696 3.664329 2.849255 2.516227 1.477715 3.813050 2.501434 0.000000 2.792061 5.091195 5.144743 6.047985 3.735835 2.443272 2.825114 1.406788 2.456003 4.302828 0.000000 1.818182 4.895567 4.329594 6.354096 4.217447 2.812882 2.427475 2.440696 1.400535 3.778885 1.415261 0.000000 6.926335 1.426633 3.636214 1.238983 1.397760 2.490980 2.907579 3.771995 4.324799 2.552189 4.933747 5.140510 0.000000 4.961341 4.866626 5.843458 4.931911 2.713187 2.187586 3.455947 1.095323 3.938843 4.700802 2.169327 3.432822 4.110748 0.000000 2.958231 4.119064 2.625249 6.170564 4.603075 3.446086 2.167417 3.937368 1.094041 2.691928 3.458610 2.189785 4.953392 5.032687 0.000000 6.614858 3.288684 5.105533 2.530344 1.022644 2.108717 3.365599 2.666611 4.565744 3.871540 4.063509 4.820394 2.048683 2.487544 5.505025 0.000000 2.912016 6.158296 6.219083 6.963152 4.628594 3.438213 3.918977 2.174751 3.440575 5.396676 1.093946 2.178390 5.904314 2.501834 4.358097 4.786634 0.000000 1.6128445 0.4046634 0.3234977 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= 142 142 142 142 142 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 4095 NPrTT= 21194 LenC2= 3723 LenP2D= 13112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.53D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1046.63409614932 -1046.29097749069 0.343118658626 -1046.84614693770 -0.555169447011 -1046.91780659871 -0.071659661006 -1046.94323154438 -0.025424945667 -1046.94795811800 -0.004726573627 -1046.94874833793 -0.000790219922 -1046.94879553096 -0.000047193037 -1046.94880372949 -0.000008198524 -1046.94880464758 -0.000000918089 -1046.94877138141 0.000033266164 -1046.94877115104 0.000000230372 -1046.94877142200 -0.000000270961 -1046.94877154809 -0.000000126091 -1046.94877158482 -0.000000036725 -1046.94877158612 -0.000000001305 -1046.94877158616 -0.000000000041 -1046.94877158616 0.000000000000 -1046.94877158618 -0.000000000014 -1046.94877159 19 1.044031299416e+03 -4.126478318543e+03 1.204719242018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255310. IVT= 84576 IEndB= 84576 NGot= 4160749568 MDV= 4103082447 LenX= 4103082447 LenY= 4103060690 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.57202279e+00 2.06631066e+00 -5.20677903e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 0.041001244 -0.013896571 -0.000001826 -0.025137037 -0.010194303 -0.000021366 -0.007888463 -0.035310460 -0.000024349 -0.022741933 0.004893708 -0.000021983 0.009820547 -0.003823416 -0.000006764 -0.001163089 0.021769834 0.000008209 -0.002335244 -0.010452727 -0.000065795 0.006638427 0.008950129 -0.000001294 0.008636490 -0.007739645 0.000037951 0.047896606 -0.006914494 0.000066333 0.001376925 0.014737527 0.000009134 -0.028340742 0.001169413 -0.000020541 -0.020576169 0.031997571 0.000045154 -0.001332159 0.005777270 0.000001944 -0.002860406 -0.005104493 -0.000002439 -0.007789797 0.002036076 -0.000001058 0.004794800 0.002104581 -0.000001310 0.047896606 0.014276233 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1046.96476399372 -1046.96489894713 -0.000134953412 -1046.96420058478 0.000698362349 -1046.96500583458 -0.000805249797 -1046.96506051014 -0.000054675565 -1046.96506084716 -0.000000337016 -1046.96506097137 -0.000000124214 -1046.96506097465 -0.000000003275 -1046.96506097553 -0.000000000881 -1046.96506097558 -0.000000000051 -1046.96506097561 -0.000000000025 -1046.96506097560 0.000000000007 -1046.96506098 12 1.043075116829e+03 -4.089108875133e+03 1.186696359606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255310. IVT= 84576 IEndB= 84576 NGot= 4160749568 MDV= 4103082447 LenX= 4103082447 LenY= 4103060690 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= 10731 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.729554 -18.842655 -18.792690 -18.786159 -14.095872 -10.091049 -10.066928 -10.016146 -10.001977 -9.974580 -9.966913 -9.964707 -9.962448 -9.208446 -7.034472 -7.020356 -7.019975 -1.056901 -1.006663 -0.962143 -0.922515 -0.846083 -0.797984 -0.749199 -0.717631 -0.650479 -0.640923 -0.611794 -0.567253 -0.544211 -0.506940 -0.464133 -0.463485 -0.457527 -0.438755 -0.416341 -0.401300 -0.400515 -0.394967 -0.389624 -0.369651 -0.349386 -0.340918 -0.297768 -0.294632 -0.291336 -0.281628 -0.280868 -0.255083 -0.237967 -0.125211 -0.088938 -0.055158 -0.042720 -0.021032 0.014541 0.043408 0.066809 0.074043 0.104864 0.110944 0.120232 0.133334 0.151635 0.165059 0.183817 0.200424 0.219370 0.224551 0.242407 0.245027 0.247153 0.257700 0.277113 0.277291 0.293090 0.316894 0.320787 0.329379 0.338612 0.350026 0.355219 0.362840 0.371498 0.376095 0.389129 0.414920 0.419730 0.452500 0.467048 0.471742 0.481434 0.507978 0.538494 0.539467 0.570777 0.584820 0.600988 0.617322 0.648047 0.666283 0.672815 0.684158 0.712948 0.733034 0.763164 0.765131 0.781314 0.816160 0.822352 0.842018 0.864531 0.874733 0.900396 0.921718 0.927716 0.981570 1.012726 1.072888 1.084495 1.109289 1.153482 1.165647 1.259062 1.354895 1.399855 1.562566 1.620413 1.709859 5.849992 5.881846 5.884212 8.787953 22.197842 22.339821 22.436192 22.505197 22.534438 22.619555 22.640360 22.726048 31.436001 41.450061 41.494615 41.524638 217.690911 137.016884 29.114506 29.116609 29.117067 22.044021 15.959091 15.956418 15.955216 15.956342 15.952736 15.955067 15.954688 15.953698 21.398265 20.478943 20.497865 20.497933 2.413448 2.614775 2.825517 2.095582 1.844972 2.376138 1.687957 2.152459 1.835195 1.921584 1.712218 1.559151 1.523849 1.834085 1.372389 1.542820 1.651320 1.281070 2.452610 1.459750 2.449096 1.369175 1.873052 1.673130 1.607405 2.451651 2.202351 2.407935 2.192043 1.425655 2.394099 2.530870 1.878857 1.785284 1.808735 2.078806 2.708370 2.183803 1.892529 2.686216 1.572869 2.079503 2.165635 1.530638 1.679646 2.195100 1.347787 1.513005 1.399947 1.147792 2.039940 1.642799 1.459168 1.619364 1.260572 1.858008 1.330664 1.873658 1.574579 1.416097 2.075315 1.471040 1.376529 2.236966 2.481050 2.400855 1.465569 2.165667 2.135518 1.548404 2.758733 2.277681 3.236256 1.602137 2.555527 2.416880 2.032838 2.751245 2.991472 2.218832 3.046914 2.381773 2.881560 3.207240 2.703008 2.530191 2.697826 2.687490 2.759263 2.647675 2.934318 2.676761 2.671485 2.567303 2.747903 2.708265 2.698271 2.930023 2.914743 2.913634 2.911514 3.410383 2.831058 2.972502 2.948407 3.194402 2.729672 3.367330 3.408422 5.058085 5.119914 5.360248 16.517527 16.514728 16.577123 34.865138 57.409453 57.395096 57.406382 57.403257 57.403155 57.399163 57.395648 57.383699 80.073610 105.851346 105.846171 105.839999 561.929207 1.043075116829D+03 PT421.100S 2017-06-13T10:11:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O O N C C C C C C C C H H H H 0.023795 -0.153600 -0.185994 -0.191888 -0.458503 0.417453 0.061961 -0.384984 -0.278080 0.173642 -0.161004 -0.197143 0.164733 0.246418 0.301147 0.355975 0.266071 0.00000 -10.09105 -10.06693 -10.01615 -10.00198 -9.97458 -9.96691 -9.96471 -9.96245 -9.20845 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22401 0.97477 1.01011 1.09167 0.92718 1.78336 1.80135 1.80260 0.22874 0.22723 0.22776 0.67764 0.90757 0.91668 0.58496 0.92023 0.97402 1.13244 0.85920 0.95929 0.87879 1.12836 1.05796 1.22737 0.29082 0.22087 0.46671 1.13256 0.85909 0.98264 0.85687 1.30010 1.05921 1.00605 0.43515 0.19296 0.35298 1.13256 0.85912 0.98247 0.84133 1.06715 1.25883 1.04766 0.22225 0.40473 0.37176 1.15908 0.83118 0.82207 0.74058 0.96379 0.99529 1.18023 0.07426 0.22564 0.46709 1.17436 0.81397 0.76457 0.31758 0.83883 0.94193 0.79898 -0.07007 -0.17485 0.18825 1.17425 0.81398 0.74939 0.45625 0.91149 0.89262 0.83976 -0.02118 -0.16565 0.25141 1.17432 0.81414 0.74879 0.53672 0.90393 0.93400 0.79559 0.06205 0.15335 0.24837 1.17437 0.81397 0.75415 0.56834 0.89890 0.97060 0.74489 0.01121 0.15737 0.19167 1.17460 0.81389 0.79997 0.25133 0.81586 0.88761 0.74909 0.12348 0.05783 0.16146 1.17442 0.81408 0.75923 0.52391 0.94038 0.91698 0.74512 0.08019 -0.00562 0.21350 1.17446 0.81402 0.74574 0.66265 0.78322 0.92861 0.83447 -0.03843 -0.02399 0.25275 1.17448 0.81436 0.79595 0.15864 0.87890 0.80170 0.79401 0.06806 0.17309 0.14978 0.51145 0.24229 0.50375 0.19683 0.48522 0.16493 0.50942 0.22354 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O O N C C C C C C C C H H H H -0.023696 -0.221806 -0.177595 -0.187863 -0.459210 0.406453 0.097689 -0.371258 -0.285484 0.164886 -0.162183 -0.133511 0.191022 0.246256 0.299413 0.349847 0.267042 0.00000 1.58798497e+00 2.15376096e+00 7.95344853e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0363 5.4743 0.0020 6.8014 -101.0224 -77.3191 -80.8019 -1.4598 -0.0045 -0.0036 -14.6413 9.0621 5.5792 -1.4598 -0.0045 -0.0036 -23.4224 62.5991 0.0027 -13.0872 8.0721 0.0136 -38.3306 -1.8038 0.0113 0.0008 -3336.8891 -826.4739 -80.5660 129.1105 -0.0823 13.5258 -0.0482 -0.0347 -0.0218 -619.3420 -511.4780 -157.8542 -0.0035 -0.0229 15.8374 0 -1046.965061 5.024E-9 8.867E-4 -10.8854448,6.7374131,4.1480317,-1.0853356,-0.0033701,-0.0026545 C01 [X(C8H4Cl1N1O3)] 1.587985 2.153761 0.0007953 @ -0.001018612 0.000320126 -0.000001650 -0.003217006 0.002000817 0.000040609 -0.000031876 0.001696800 0.000057153 0.000013955 0.000295636 0.000022164 -0.000278298 0.000605078 0.000012719 -0.000252964 -0.001121842 -0.000002696 -0.000701571 0.000800247 0.000052250 0.000300356 -0.000042598 -0.000000122 0.000068352 -0.000036338 -0.000000477 0.002803875 -0.001983902 -0.000135365 0.000005773 0.000028952 -0.000003126 0.000717769 -0.000466503 0.000001241 0.001301302 -0.002021900 -0.000045127 -0.000022249 -0.000080025 -0.000000490 0.000238927 0.000206433 -0.000000520 0.000306538 -0.000212459 0.000001534 -0.000234269 0.000011478 0.000001904 193.54349999999994 AuxInfo=1/0/N:11,8,9,12,7,6,10,13,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:17ClOO1O1NC3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s6;s6;s7;s2s3s7;s8;s1s9s11;s2s4s5;s8;s9;s5;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000078480 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H4ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.54349999999994 0 1 AuxInfo=1/0/N:11,8,9,12,7,6,10,13,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:17ClOO1O1NC3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s6;s6;s7;s2s3s7;s8;s1s9s11;s2s4s5;s8;s9;s5;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10409.inp" -scrdir="/scratch/" chk=000078480-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 000078480 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.003186 0.000884 0.010889 0.003057 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.458306e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 812.3723601387 146 340 146 50 50 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.54349999999994 AuxInfo=1/0/N:11,8,9,12,7,6,10,13,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:17ClOO1O1NC3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s6;s6;s7;s2s3s7;s8;s1s9s11;s2s4s5;s8;s9;s5;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.548931 0.000000 5.539897 2.300403 0.000000 8.150406 2.319350 4.619486 0.000000 6.035604 2.377857 4.084451 2.335109 0.000000 4.630953 2.812296 3.685326 3.631070 1.404831 0.000000 4.107653 2.468710 2.434609 4.146369 2.437464 1.424335 0.000000 4.106663 4.229616 4.887502 4.793575 2.458621 1.417518 2.459145 0.000000 2.790728 3.775365 2.933168 5.563655 3.736958 2.463964 1.417325 2.843558 0.000000 5.288326 1.445240 1.239697 3.664329 2.849254 2.516227 1.477716 3.813050 2.501434 0.000000 2.792061 5.091194 5.144743 6.047985 3.735835 2.443272 2.825113 1.406788 2.456003 4.302827 0.000000 1.818182 4.895566 4.329594 6.354096 4.217447 2.812882 2.427475 2.440696 1.400535 3.778885 1.415260 0.000000 6.926335 1.426634 3.636215 1.238983 1.397759 2.490979 2.907579 3.771994 4.324799 2.552189 4.933746 5.140510 0.000000 4.961341 4.866626 5.843458 4.931911 2.713188 2.187586 3.455947 1.095323 3.938843 4.700802 2.169327 3.432821 4.110748 0.000000 2.958230 4.119064 2.625250 6.170564 4.603075 3.446087 2.167417 3.937368 1.094040 2.691928 3.458609 2.189784 4.953392 5.032687 0.000000 6.614858 3.288685 5.105533 2.530345 1.022644 2.108716 3.365598 2.666610 4.565744 3.871539 4.063508 4.820393 2.048683 2.487544 5.505024 0.000000 2.912016 6.158296 6.219083 6.963152 4.628594 3.438213 3.918977 2.174750 3.440576 5.396676 1.093947 2.178390 5.904314 2.501834 4.358097 4.786634 0.000000 C8H4ClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.54349999999994 AuxInfo=1/0/N:11,8,9,12,7,6,10,13,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:17ClOO1O1NC3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s6;s6;s7;s2s3s7;s8;s1s9s11;s2s4s5;s8;s9;s5;s11;/rC:;;;;;;;;;;;;;;;;; 1.6128445 0.4046634 0.3234977 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= 4095 NPrTT= 21194 LenC2= 3723 LenP2D= 13112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.53D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1046.66829935663 -1046.26724348473 0.401055871899 -1046.71544299346 -0.448199508728 -1046.95016566381 -0.234722670352 -1046.95468255003 -0.004516886225 -1046.96430581756 -0.009623267525 -1046.96488884279 -0.000583025236 -1046.96508621232 -0.000197369530 -1046.96511229133 -0.000026079002 -1046.96511445337 -0.000002162049 -1046.96507969046 0.000034762916 -1046.96507929430 0.000000396160 -1046.96507987603 -0.000000581736 -1046.96507999520 -0.000000119165 -1046.96508001187 -0.000000016670 -1046.96508001316 -0.000000001291 -1046.96508001321 -0.000000000052 -1046.96508001326 -0.000000000046 -1046.96508001326 -0.000000000007 -1046.96508001 19 1.043074827807e+03 -4.089108330868e+03 1.186696062909e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255254. IVT= 84520 IEndB= 84520 NGot= 939524096 MDV= 881857031 LenX= 881857031 LenY= 881835274 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= 10731 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59176087. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 8.89D-15 1.85D-09 XBig12= 4.30D+02 1.50D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.89D-15 1.85D-09 XBig12= 9.87D+01 1.85D+00. 51 vectors produced by pass 2 Test12= 8.89D-15 1.85D-09 XBig12= 9.52D-01 2.30D-01. 51 vectors produced by pass 3 Test12= 8.89D-15 1.85D-09 XBig12= 1.78D-03 5.42D-03. 50 vectors produced by pass 4 Test12= 8.89D-15 1.85D-09 XBig12= 7.85D-07 1.17D-04. 16 vectors produced by pass 5 Test12= 8.89D-15 1.85D-09 XBig12= 1.13D-10 1.17D-06. 2 vectors produced by pass 6 Test12= 8.89D-15 1.85D-09 XBig12= 2.23D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 272 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.526 -5.154 119.668 -0.004 -0.005 41.986 356.385 -20.447 281.471 -0.009 -0.025 60.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT590.900S 2017-06-13T10:14:43.000+02:00 -100.72956 -18.84267 -18.79269 -18.78616 -14.09588 -10.09105 -10.06693 -10.01615 -10.00198 -9.97459 -9.96692 -9.96471 -9.96245 -9.20845 -7.03448 -7.02036 -7.01998 -1.05691 -1.00666 -0.96215 -0.92252 -0.84609 -0.79799 -0.74920 -0.71763 -0.65048 -0.64093 -0.61180 -0.56726 -0.54422 -0.50694 -0.46414 -0.46348 -0.45753 -0.43875 -0.41634 -0.40130 -0.40052 -0.39497 -0.38963 -0.36965 -0.34939 -0.34092 -0.29777 -0.29463 -0.29134 -0.28163 -0.28086 -0.25508 -0.23797 -0.12521 -0.08894 -0.05516 -0.04273 -0.02103 0.01453 0.04341 0.06679 0.07404 0.10486 0.11094 0.12023 0.13333 0.15163 0.16504 0.18380 0.20034 0.21937 0.22451 0.24235 0.24500 0.24710 0.25770 0.27712 0.27729 0.29309 0.31690 0.32076 0.32938 0.33861 0.34997 0.35522 0.36282 0.37148 0.37609 0.38906 0.41492 0.41972 0.45251 0.46705 0.47175 0.48145 0.50797 0.53848 0.53946 0.57077 0.58483 0.60097 0.61733 0.64807 0.66627 0.67280 0.68415 0.71296 0.73301 0.76317 0.76513 0.78131 0.81616 0.82232 0.84201 0.86450 0.87472 0.90036 0.92172 0.92765 0.98154 1.01271 1.07290 1.08445 1.10930 1.15348 1.16557 1.25904 1.35490 1.39986 1.56258 1.62043 1.70988 5.84997 5.88185 5.88420 8.78793 22.19783 22.33981 22.43619 22.50519 22.53443 22.61955 22.64035 22.72604 31.43600 41.45005 41.49461 41.52464 217.69090 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O O N C C C C C C C C H H H H -0.023730 -0.221812 -0.177598 -0.187880 -0.459153 0.406270 0.097779 -0.371296 -0.285413 0.164876 -0.162195 -0.133463 0.191051 0.246264 0.299406 0.349840 0.267054 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O O N C C C C C C C C -0.023730 -0.221812 -0.177598 -0.187880 -0.109313 0.406270 0.097779 -0.125032 0.013993 0.164876 0.104859 -0.133463 0.191051 0.00000 -1.46844108e+00 -2.23682073e+00 7.94990252e-04 1.80525909e+02 -5.15442474e+00 1.19667622e+02 -3.85458359e-03 -4.89989929e-03 4.19861945e+01 0.0005 0.0007 0.0024 5.2681 11.4164 20.0123 59.9541 131.7955 152.4417 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 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 59.9348 131.7777 152.4414 159.6512 166.9111 301.4868 332.6641 339.1633 367.3949 426.0043 449.5315 501.5799 526.3056 545.2794 612.4582 632.3492 664.0205 676.1279 711.7741 749.4273 761.3787 824.6284 872.4120 887.3795 923.0703 944.7723 957.0250 1069.7768 1130.3864 1149.2347 1213.5077 1258.3183 1285.5388 1370.7777 1410.7302 1455.7277 1479.8649 1590.8630 1617.5584 1672.7962 1726.2905 3145.0910 3172.8962 3175.6122 3545.8304 12.4390 11.7638 6.1334 6.6730 15.2979 14.8072 7.5506 5.9553 12.9236 3.7290 8.4782 10.0513 3.5889 9.1442 7.7080 1.6397 5.8590 7.4917 2.9537 5.0654 8.9156 1.4816 10.3488 5.5195 1.4073 8.8639 1.3551 1.9752 2.1296 3.4980 2.3492 1.5547 2.1992 3.5462 4.6135 2.2713 3.4765 7.0472 7.1992 11.6445 9.1662 1.0902 1.0933 1.0963 1.0774 0.0263 0.1204 0.0840 0.1002 0.2511 0.7930 0.4923 0.4036 1.0278 0.3987 1.0094 1.4899 0.5857 1.6019 1.7035 0.3863 1.5221 2.0179 0.8817 1.6762 3.0451 0.5936 4.6407 2.5607 0.7065 4.6615 0.7313 1.3318 1.6033 2.7220 2.0383 1.4503 2.1413 3.9259 5.4097 2.8358 4.4857 10.5083 11.0983 19.1980 16.0940 6.3537 6.4851 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