Gaussian 09 GINC-KIMIK2124 CBGUSER 000086286 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 214.9897999999999 0 1 AuxInfo=1/0/N:13,11,12,7,10,9,8,6,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19ClClOOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s3;;s1s6s7;s4s6;s2s7;s9s10;s5s7;s3;s11;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13117.inp" -scrdir="/scratch/" chk=000086286.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 000086286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 0 0 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 (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 1 2 3 3 4 4 5 6 6 7 7 7 9 10 11 12 13 13 13 8 10 6 13 9 19 12 8 9 8 10 12 11 11 14 15 16 17 18 1.7335 1.7283 1.365 1.425 1.3627 0.9726 1.2298 1.395 1.3949 1.3949 1.395 1.4623 1.3948 1.3949 1.0878 1.1033 1.0944 1.0944 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 3 3 8 8 8 10 1 1 6 4 4 6 2 2 7 9 9 10 5 5 7 3 3 3 16 16 17 3 4 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 13 13 19 8 9 9 10 12 12 6 7 7 6 11 11 7 11 11 10 14 14 7 15 15 16 17 18 17 18 18 116.9242 109.0682 120.9067 119.0892 120.0041 119.9946 120.1905 119.8149 119.3276 120.6755 119.9969 120.662 119.3412 119.9968 121.7548 118.2439 120.0014 120.0062 119.8446 120.1492 122.7831 121.019 116.0983 111.3146 110.3152 108.219 109.8269 108.5624 108.5276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 6 19 19 3 3 9 9 3 3 8 8 10 10 12 12 8 8 12 12 8 8 10 10 4 4 6 6 2 2 7 7 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 6 6 13 13 13 9 9 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 8 9 16 17 18 6 11 1 7 1 7 4 11 4 11 1 6 1 6 2 11 2 11 5 15 5 15 10 14 10 14 9 14 9 14 -89.989 90.0072 55.1395 -67.0474 174.36 -179.9106 0.0262 -0.021 179.9919 179.9828 -0.0043 -0.0598 -179.9962 179.9365 0.0001 -179.9823 0.0046 0.0193 -179.9938 179.99 -0.0008 -0.0116 179.9976 119.9987 -56.4009 -59.9996 123.6007 -179.9335 0.0442 0.0037 179.9814 -179.9945 0.0279 -0.0034 -179.981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 114 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 19 19 19 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= 4851 NPrTT= 24160 LenC2= 4382 LenP2D= 14639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.29D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.01150 0.01785 0.01948 0.02039 0.02127 0.02157 0.02159 0.02163 0.02169 0.02182 0.02249 0.02718 0.07730 0.10143 0.10871 0.14580 0.15412 0.15997 0.16032 0.16097 0.16426 0.17888 0.22083 0.23448 0.24536 0.24772 0.25023 0.25080 0.25780 0.28071 0.30939 0.32310 0.33276 0.33907 0.34396 0.34456 0.35067 0.35441 0.37492 0.40079 0.42759 0.44864 0.46383 0.47931 0.49190 0.51246 0.52777 0.52929 0.54214 0.91401 RFO step: Lambda=-2.51124072D-06. 1 2 3 0.00250229 0.00000498 0.00000000 0.00000590 0.00000366 0.00000366 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.44040 3.42467 2.62804 2.80458 2.63858 1.87048 2.37729 2.67178 2.69822 2.70431 2.69092 2.82356 2.66462 2.65242 2.07073 2.10143 2.08974 2.08188 2.07779 2.05684 1.94260 2.08329 2.14868 2.04719 2.01915 2.08804 2.17599 2.01823 2.10068 2.16427 2.04121 2.13578 2.10613 2.13392 2.01498 2.13428 2.09508 2.10292 2.08509 2.19987 2.10338 1.97993 1.91995 1.93509 1.82198 1.93197 1.92018 1.93191 -2.21346 1.02704 1.04044 -1.10235 3.09998 3.06782 -0.06161 0.08847 -3.05101 3.13685 -0.00262 -0.06474 3.06492 -3.10934 0.02032 3.13110 -0.01271 -0.00854 3.13084 -3.13320 0.01117 0.00632 -3.13249 3.12511 -0.02068 -0.01434 3.12305 3.10688 -0.01973 -0.02211 3.13446 -3.13331 -0.00655 0.00568 3.13244 0.00014 0.00009 -0.00010 -0.00015 0.00019 -0.00003 -0.00049 0.00001 -0.00005 0.00017 -0.00024 0.00012 0.00005 0.00002 -0.00004 -0.00009 -0.00001 -0.00002 -0.00002 0.00016 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00051 -0.00051 -0.00035 0.00039 -0.00005 0.00011 -0.00012 0.00001 -0.00018 0.00010 0.00008 -0.00005 0.00002 0.00003 -0.00015 0.00008 0.00007 0.00007 0.00003 0.00008 -0.00006 -0.00006 -0.00004 0.00003 0.00001 -0.00007 -0.00006 -0.00007 0.00004 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00002 -0.00003 -0.00013 0.00009 -0.00012 0.00010 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00027 0.00029 0.00015 0.00006 0.00010 0.00010 0.00007 0.00006 0.00005 -0.00001 -0.00034 0.00029 0.00008 0.00002 0.00002 0.00001 0.00003 0.00009 0.00001 -0.00038 0.00012 0.00033 -0.00032 0.00004 0.00009 0.00065 -0.00074 0.00014 -0.00002 -0.00013 -0.00028 0.00030 -0.00001 -0.00089 0.00076 0.00013 -0.00013 0.00006 0.00007 -0.00073 0.00032 0.00040 0.00009 -0.00006 0.00007 -0.00013 0.00005 0.00000 0.00318 0.00254 0.00000 0.00015 0.00015 0.00057 -0.00006 -0.00021 -0.00027 0.00038 0.00032 -0.00039 0.00023 -0.00101 -0.00039 -0.00027 -0.00021 0.00006 0.00011 0.00043 0.00016 0.00007 -0.00019 -0.00461 -0.00459 -0.00425 -0.00423 0.00101 0.00051 0.00036 -0.00015 -0.00047 0.00003 -0.00024 0.00026 0.00046 0.00037 -0.00038 -0.00082 0.00050 -0.00008 -0.00064 -0.00002 -0.00025 -0.00020 -0.00008 0.00072 0.00001 -0.00014 -0.00011 -0.00026 0.00005 -0.00003 -0.00005 0.00064 -0.00033 -0.00020 0.00029 -0.00011 -0.00006 0.00051 -0.00044 -0.00099 0.00095 0.00004 0.00024 -0.00051 0.00025 0.00022 -0.00042 0.00020 -0.00030 0.00004 0.00026 0.00014 0.00024 -0.00037 0.00052 0.00017 0.00033 -0.00054 -0.00035 -0.00008 -0.00237 -0.00210 -0.00574 -0.00553 -0.00571 0.00160 0.00263 -0.00046 -0.00052 -0.00069 -0.00075 0.00076 -0.00026 0.00103 0.00001 0.00110 0.00115 0.00164 0.00169 -0.00090 -0.00085 -0.00146 -0.00141 0.00149 0.00320 0.00208 0.00379 -0.00081 -0.00012 0.00027 0.00096 0.00022 -0.00046 0.00018 -0.00051 0.00074 0.00066 -0.00022 -0.00076 0.00060 0.00002 -0.00057 0.00004 -0.00021 -0.00021 -0.00042 0.00100 0.00009 -0.00013 -0.00009 -0.00024 0.00008 0.00006 -0.00004 0.00026 -0.00021 0.00013 -0.00003 -0.00007 0.00003 0.00115 -0.00118 -0.00085 0.00093 -0.00008 -0.00004 -0.00021 0.00024 -0.00066 0.00034 0.00033 -0.00043 0.00009 0.00033 -0.00058 0.00056 0.00003 0.00060 0.00011 0.00041 -0.00067 -0.00029 -0.00008 0.00081 0.00044 -0.00574 -0.00538 -0.00557 0.00217 0.00257 -0.00066 -0.00077 -0.00031 -0.00042 0.00038 -0.00001 0.00001 -0.00039 0.00083 0.00094 0.00170 0.00181 -0.00048 -0.00068 -0.00139 -0.00159 -0.00312 -0.00139 -0.00218 -0.00044 0.00021 0.00039 0.00063 0.00080 -0.00025 -0.00043 -0.00006 -0.00024 3.44113 3.42533 2.62781 2.80382 2.63918 1.87050 2.37672 2.67182 2.69801 2.70410 2.69051 2.82456 2.66471 2.65229 2.07065 2.10118 2.08982 2.08194 2.07774 2.05710 1.94239 2.08343 2.14865 2.04712 2.01918 2.08919 2.17481 2.01739 2.10161 2.16419 2.04117 2.13557 2.10638 2.13325 2.01532 2.13461 2.09465 2.10302 2.08542 2.19928 2.10394 1.97996 1.92056 1.93520 1.82238 1.93130 1.91988 1.93183 -2.21266 1.02748 1.03470 -1.10772 3.09442 3.06999 -0.05904 0.08781 -3.05178 3.13654 -0.00305 -0.06436 3.06490 -3.10933 0.01993 3.13193 -0.01177 -0.00685 3.13265 -3.13368 0.01049 0.00493 -3.13408 3.12198 -0.02207 -0.01652 3.12261 3.10709 -0.01934 -0.02149 3.13527 -3.13356 -0.00698 0.00562 3.13220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000512 0.000134 0.009073 0.002502 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.837731e-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 1 2 3 3 4 4 5 6 6 7 7 7 9 10 11 12 13 13 13 8 10 6 13 9 19 12 8 9 8 10 12 11 11 14 15 16 17 18 1.8206 1.8123 1.3907 1.4841 1.3963 0.9898 1.258 1.4138 1.4278 1.4311 1.424 1.4942 1.4101 1.4036 1.0958 1.112 1.1058 1.1017 1.0995 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 9 3 3 8 8 8 10 1 1 6 4 4 6 2 2 7 9 9 10 5 5 7 3 3 3 16 16 17 3 4 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 13 13 19 8 9 9 10 12 12 6 7 7 6 11 11 7 11 11 10 14 14 7 15 15 16 17 18 17 18 18 117.8483 111.3029 119.3638 123.1103 117.2956 115.6889 119.636 124.675 115.6362 120.3604 124.0033 116.9527 122.371 120.6726 122.2645 115.4499 122.2854 120.0391 120.4886 119.4667 126.0431 120.515 113.4415 110.0053 110.8724 104.3915 110.694 110.0181 110.6904 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 13 13 6 6 6 19 19 3 3 9 9 3 3 8 8 10 10 12 12 8 8 12 12 8 8 10 10 4 4 6 6 2 2 7 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 6 6 13 13 13 9 9 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 8 9 16 17 18 6 11 1 7 1 7 4 11 4 11 1 6 1 6 2 11 2 11 5 15 5 15 10 14 10 14 9 14 9 -126.8222 58.8448 59.6127 -63.1599 177.616 175.7732 -3.5302 5.069 -174.8097 179.7284 -0.1503 -3.7093 175.6067 -178.1519 1.1641 179.3987 -0.7281 -0.4894 179.3839 -179.5193 0.6399 0.3624 -179.4784 179.0555 -1.185 -0.8219 178.9377 178.011 -1.1304 -1.2671 179.5915 -179.5253 -0.3751 0.3256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.9897999999999 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7.046428 2.758555 4.804509 3.622893 3.455866 5.175406 4.631036 5.920456 1.105843 5.391335 5.874445 0.000000 4.890011 6.894108 2.140418 2.300546 7.644647 2.794765 5.215531 4.119110 2.922852 5.219033 4.268350 6.568749 1.101682 4.804502 6.712474 1.815936 0.000000 4.406845 7.910884 2.054922 3.846331 8.033193 3.325206 5.701455 4.347480 4.098320 6.122201 5.471150 6.831467 1.099517 6.216169 6.677008 1.806729 1.810691 0.000000 5.992200 5.092323 3.803183 0.989816 6.935711 3.253611 4.734356 4.405677 1.983313 3.918501 2.525987 6.217559 3.903230 2.366766 6.830599 4.396898 3.132481 4.775393 0.000000 0.8419531 0.4736370 0.3077447 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= 154 154 154 154 154 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4851 NPrTT= 24160 LenC2= 4347 LenP2D= 14444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.75D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 154 154 154 154 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1453.10682543272 -1453.02647160842 0.080353824296 -1453.23095225750 -0.204480649079 -1453.29470856657 -0.063756309074 -1453.33850730060 -0.043798734023 -1453.34021269175 -0.001705391156 -1453.34040549398 -0.000192802223 -1453.34043267584 -0.000027181860 -1453.34043518043 -0.000002504596 -1453.34055112014 -0.000115939711 -1453.34055087741 0.000000242737 -1453.34055120584 -0.000000328439 -1453.34055144386 -0.000000238014 -1453.34055148405 -0.000000040186 -1453.34055148626 -0.000000002214 -1453.34055148644 -0.000000000176 -1453.34055148646 -0.000000000025 -1453.34055148644 0.000000000019 -1453.34055149 18 1.449425376541e+03 -5.414601726492e+03 1.521606435239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001093. IVT= 95692 IEndB= 95692 NGot= 4160749568 MDV= 4081758236 LenX= 4081758236 LenY= 4081732831 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08871200e+00 -9.92629784e-01 9.29566743e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.002716947 0.034804291 -0.003198596 0.034679834 -0.018822626 0.001562899 -0.013875900 0.007601079 -0.030008781 -0.027380518 0.006408167 0.000357172 0.030755337 0.000109162 0.024721337 -0.009008698 0.006688273 0.004868976 0.006667398 -0.000816182 -0.003859554 0.001816865 -0.028970095 -0.002664162 0.018091392 -0.008868136 0.000039563 -0.030614099 0.002054054 0.003285802 0.009009832 -0.005755705 -0.000816881 -0.007212269 0.018097652 -0.013552478 -0.011296510 0.003975751 0.017841493 0.001989971 -0.006165765 0.000269933 0.000326362 0.004880124 -0.008061946 0.004896857 0.005236757 0.005558088 -0.001906927 -0.006206957 0.006380300 -0.003277448 0.001806656 -0.003976510 -0.000944533 -0.016056500 0.001253343 0.034804291 0.013527593 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1453.36484707912 -1453.36492750118 -0.000080422062 -1453.36492089689 0.000006604285 -1453.36492917208 -0.000008275191 -1453.36489944574 0.000029726341 -1453.36489893786 0.000000507884 -1453.36489971163 -0.000000773775 -1453.36489980034 -0.000000088702 -1453.36489987591 -0.000000075576 -1453.36489987694 -0.000000001029 -1453.36489987707 -0.000000000126 -1453.36489987709 -0.000000000020 -1453.36489987704 0.000000000045 -1453.36489988 13 1.448375176479e+03 -5.363323097850e+03 1.496813629436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001093. IVT= 95692 IEndB= 95692 NGot= 4160749568 MDV= 4081758236 LenX= 4081758236 LenY= 4081732831 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.723758 -100.717033 -18.837820 -18.804707 -18.767079 -10.015733 -9.999711 -9.998602 -9.998239 -9.991990 -9.956109 -9.955111 -9.949658 -9.202547 -9.195930 -7.028682 -7.022192 -7.014649 -7.013762 -7.008203 -7.006795 -1.019774 -0.980867 -0.958047 -0.843498 -0.808396 -0.770310 -0.719873 -0.700166 -0.646150 -0.622287 -0.585861 -0.535975 -0.525082 -0.496358 -0.466042 -0.446295 -0.430871 -0.421853 -0.409517 -0.405629 -0.392732 -0.374600 -0.369905 -0.366449 -0.352912 -0.336898 -0.330599 -0.309870 -0.292710 -0.278588 -0.276720 -0.258969 -0.241377 -0.219633 -0.204355 -0.112114 -0.071797 -0.056599 -0.022871 -0.015210 0.002989 0.031833 0.072749 0.087074 0.113791 0.122629 0.142327 0.150557 0.160670 0.168507 0.180999 0.197697 0.205238 0.220706 0.231730 0.241464 0.246775 0.253978 0.275891 0.293719 0.301951 0.312311 0.324783 0.333893 0.352859 0.362701 0.366312 0.370286 0.382221 0.390682 0.404012 0.411850 0.419690 0.455952 0.465226 0.482417 0.514436 0.520446 0.530733 0.547102 0.568983 0.628409 0.639301 0.642548 0.655294 0.677686 0.696917 0.703098 0.712954 0.724494 0.729027 0.747918 0.762413 0.802262 0.827488 0.834375 0.882084 0.896491 0.919396 0.941829 0.972250 0.985581 1.008403 1.023284 1.061935 1.076706 1.096653 1.121865 1.151444 1.162372 1.194491 1.252298 1.309651 1.671749 1.687378 1.717982 5.862837 5.866106 5.891625 5.902065 5.921007 5.928502 8.799155 8.860604 22.198789 22.494942 22.506127 22.537859 22.540845 22.628795 22.655865 22.751489 41.475990 41.522901 41.536537 217.697847 217.773418 137.016871 137.016822 29.116607 29.117059 29.117174 15.956094 15.955458 15.955815 15.955194 15.955439 15.953868 15.958516 15.953230 21.398443 21.398278 20.479016 20.478615 20.497754 20.498344 20.497378 20.498725 2.549114 2.568306 2.665760 1.883148 2.538364 2.473695 2.027368 2.094527 1.796315 1.779709 1.782949 1.932325 1.790958 1.434817 1.771944 1.522005 1.224515 1.888933 1.908697 1.270718 1.348511 1.871358 1.663466 2.224748 2.211154 1.777006 1.783169 2.105290 2.322173 2.396066 2.282785 2.235756 1.826375 2.047839 2.413030 1.958588 1.703302 2.803032 1.969621 2.332672 2.014398 2.061128 1.960626 1.967246 1.378852 1.416700 2.049011 2.109896 1.217875 1.106557 1.712596 1.938133 1.157543 1.326338 1.359972 1.783089 1.696121 1.433380 1.420256 2.246064 1.746297 1.886424 1.912952 1.530873 2.168474 1.801607 2.288396 2.442532 2.100332 1.733527 1.769837 1.886329 1.720539 1.763272 2.071552 2.737771 2.478162 2.835936 1.971810 3.307018 2.571008 2.612393 2.975174 2.699257 2.789172 3.035224 2.942311 2.842846 2.719859 2.694692 2.803408 2.579883 2.440341 2.638361 3.050366 2.852080 2.977247 2.872246 2.966892 2.909720 2.954047 2.755153 2.928798 2.899392 2.859973 3.006015 2.826424 3.116093 2.907084 3.189499 2.921537 3.480948 3.176172 5.074413 5.058390 5.417373 16.517091 16.516143 16.582826 16.573069 16.509795 16.507236 34.854254 34.904070 57.410421 57.405748 57.391964 57.408011 57.399263 57.394091 57.397514 57.384690 105.846000 105.844126 105.842332 561.926915 562.008979 1.448375176479D+03 PT997.200S 2017-06-13T19:49:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O O C C C C C C C C H H H H H H 0.058771 0.048393 -0.252129 -0.383581 -0.149313 0.339800 0.695060 -0.567689 0.269229 -0.428313 -0.419034 -0.195261 -0.534561 0.249888 0.204918 0.223337 0.232373 0.241901 0.366212 0.00000 -10.01573 -9.99971 -9.99860 -9.99824 -9.99199 -9.95611 -9.95511 -9.94966 -9.20255 -9.19593 -7.02868 -7.02219 -7.01465 -7.01376 -7.00820 -7.00680 -1.01977 -0.98087 -0.95805 -0.84350 -0.80840 -0.77031 -0.71987 -0.70017 -0.64615 -0.62229 -0.58586 -0.53597 -0.52508 -0.49636 -0.46604 -0.44629 -0.43087 -0.42185 -0.40952 -0.40563 -0.39273 -0.37460 -0.36990 -0.36645 -0.35291 -0.33690 -0.33060 -0.30987 -0.29271 -0.27859 -0.27672 -0.25897 -0.24138 -0.21963 -0.20435 -0.11211 -0.07180 -0.05660 -0.02287 -0.01521 0.00299 0.03183 0.07275 0.08707 0.11379 0.12263 0.14233 0.15056 0.16067 0.16851 0.18100 0.19770 0.20524 0.22071 0.23173 0.24146 0.24677 0.25398 0.27589 0.29372 0.30195 0.31231 0.32478 0.33389 0.35286 0.36270 0.36631 0.37029 0.38222 0.39068 0.40401 0.41185 0.41969 0.45595 0.46523 0.48242 0.51444 0.52045 0.53073 0.54710 0.56898 0.62841 0.63930 0.64255 0.65529 0.67769 0.69692 0.70310 0.71295 0.72449 0.72903 0.74792 0.76241 0.80226 0.82749 0.83437 0.88208 0.89649 0.91940 0.94183 0.97225 0.98558 1.00840 1.02328 1.06194 1.07671 1.09665 1.12187 1.15144 1.16237 1.19449 1.25230 1.30965 1.67175 1.68738 1.71798 5.86284 5.86611 5.89163 5.90207 5.92101 5.92850 8.79916 8.86060 22.19879 22.49494 22.50613 22.53786 22.54084 22.62880 22.65586 22.75149 41.47599 41.52290 41.53654 217.69785 217.77342 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 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0.01841 -0.00379 0.01909 -0.00138 -0.07182 -0.03910 -0.01605 -0.02896 -0.02079 -0.05332 0.02231 0.05272 0.03526 -0.00532 -0.00543 0.00592 -0.00345 -0.01485 -0.00803 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 18 H 1S 2S 19 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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|18 H 1S|2S|19 H 1S|2S 0.74385 1.22400 0.97494 1.00973 1.09400 0.92836 1.80386 1.78137 1.80191 0.22686 0.22904 0.22770 0.94145 0.65059 0.90908 0.93558 0.55606 0.95534 0.74385 1.22399 0.97502 1.00951 1.09797 0.92015 1.78883 1.79632 1.80195 0.22815 0.22755 0.22768 0.74885 0.84478 0.90966 0.67262 0.80661 0.95731 1.13232 0.85941 0.94341 0.90375 1.01408 1.27700 1.13948 0.19844 0.42002 0.37403 1.13229 0.85944 0.94827 0.89954 1.11953 1.03113 1.30704 0.37159 0.23576 0.52006 1.13258 0.85909 0.98308 0.85989 1.08905 1.32195 0.93923 0.23270 0.41225 0.34806 1.17433 0.81401 0.76361 0.27270 0.82403 0.88284 0.85926 -0.08105 -0.01500 0.19209 1.17429 0.81396 0.74725 0.42008 0.90488 0.88697 0.83070 -0.22771 -0.39775 0.20506 1.17447 0.81379 0.73512 0.80198 0.94345 0.75913 0.82953 0.18682 -0.01344 0.26816 1.17444 0.81396 0.77523 0.31153 0.81812 0.89703 0.81981 -0.01517 -0.04938 0.19931 1.17446 0.81384 0.73908 0.74813 0.82052 0.89650 0.81704 0.05565 0.01961 0.23508 1.17428 0.81410 0.74316 0.52522 0.88886 0.93558 0.82849 0.03756 0.18114 0.25465 1.17460 0.81392 0.79118 0.47169 0.85931 0.96023 0.67626 0.09148 0.18896 0.17622 1.17438 0.81431 0.74963 0.69572 0.82304 0.99246 0.80950 0.13448 0.19740 0.12605 0.50740 0.23572 0.51014 0.29540 0.51219 0.26608 0.50946 0.22930 0.51312 0.24435 0.47870 0.14686 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O O C C C C C C C C H H H H H H 0.006284 0.019178 -0.261939 -0.424663 -0.177886 0.313179 0.642275 -0.499032 0.255126 -0.319925 -0.383028 -0.203858 -0.516976 0.256876 0.194464 0.221729 0.261241 0.242523 0.374432 0.00000 -2.05385359e+00 -1.12423919e+00 7.71958833e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2204 -2.8575 1.9621 6.2664 -100.6121 -77.2603 -88.6610 4.4100 -4.6959 0.4184 -11.7677 11.5842 0.1835 4.4100 -4.6959 0.4184 -168.2450 -55.6665 10.7957 -38.0878 -9.0757 24.4779 -22.1650 -3.3885 8.5665 -3.6058 -2659.0123 -1344.6663 -162.9159 66.3872 71.5388 230.6151 58.2626 88.4846 81.7140 -607.9549 -433.5151 -281.3894 37.9399 17.8617 50.4029 0 -1453.3648999 7.563E-9 1.679E-4 -8.7489762,8.6125701,0.1364062,3.2786974,-3.4912522,0.3110636 C01 [X(C8H6Cl2O3)] -2.0538536 -1.1242392 0.7719588 @ -0.000225627 0.000123960 -0.000017379 0.000116990 0.000021714 -0.000007105 -0.000060960 -0.000236466 0.000175163 -0.000093059 -0.000218095 -0.000046426 -0.000491424 0.000099991 0.000129212 -0.000044802 0.000157458 -0.000058762 -0.000185801 -0.000111743 0.000080860 0.000119032 -0.000154239 0.000025869 0.000065379 0.000327979 0.000003033 -0.000020395 0.000249748 -0.000076794 0.000017724 -0.000158641 0.000055097 0.000729397 -0.000202288 -0.000283284 0.000169677 0.000098831 -0.000227698 -0.000008709 0.000036328 -0.000016754 0.000013937 -0.000073609 0.000105520 -0.000044499 -0.000038838 0.000025883 -0.000032552 0.000035488 0.000008072 -0.000002090 0.000009681 0.000076547 -0.000022216 0.000032739 0.000048947 214.9897999999999 AuxInfo=1/0/N:13,11,12,7,10,9,8,6,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19ClClOOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s3;;s1s6s7;s4s6;s2s7;s9s10;s5s7;s3;s11;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000086286 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H6Cl2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.9897999999999 0 1 AuxInfo=1/0/N:13,11,12,7,10,9,8,6,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19ClClOOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s3;;s1s6s7;s4s6;s2s7;s9s10;s5s7;s3;s11;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9219.inp" -scrdir="/scratch/" chk=000086286-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 000086286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 0 0 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 (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| 0.000726 0.000175 0.081196 0.019063 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.265040e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 964.7694002200 158 360 158 56 56 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.9897999999999 AuxInfo=1/0/N:13,11,12,7,10,9,8,6,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19ClClOOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s3;;s1s6s7;s4s6;s2s7;s9s10;s5s7;s3;s11;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.667009 0.000000 2.917916 6.038178 0.000000 5.148086 5.180247 2.822580 0.000000 4.342123 2.961108 6.127645 6.615088 0.000000 2.746050 4.650322 1.390697 2.407400 4.954631 0.000000 2.827743 2.840282 3.758688 4.265476 2.455013 2.511951 0.000000 1.820580 4.127284 2.421010 3.686812 3.710447 1.413844 1.431058 0.000000 4.077715 4.062576 2.478331 1.396279 5.230064 1.427835 2.870116 2.426763 0.000000 4.118011 1.812260 4.228675 3.729920 3.048424 2.841228 1.423975 2.417093 2.437178 0.000000 4.615435 2.727732 3.754275 2.458876 4.447933 2.465988 2.476478 2.795966 1.410056 1.403598 0.000000 3.102084 3.255675 4.943856 5.757519 1.258008 3.856122 1.494165 2.528858 4.363121 2.584795 3.870020 0.000000 4.017533 6.915283 1.484118 2.961496 7.225959 2.462708 4.851932 3.590492 3.119387 5.153350 4.463148 6.071894 0.000000 5.711207 2.805657 4.652979 2.723825 5.128941 3.461047 3.458864 3.891687 2.181028 2.164258 1.095785 4.747203 5.199779 0.000000 2.499773 4.363259 4.905932 6.241699 2.059090 4.067406 2.188860 2.653724 4.883896 3.513639 4.665033 1.112027 6.053516 5.633079 0.000000 3.947296 6.878376 2.132704 3.515281 7.046428 2.758554 4.804509 3.622892 3.455865 5.175405 4.631036 5.920455 1.105844 5.391335 5.874444 0.000000 4.890010 6.894108 2.140418 2.300545 7.644647 2.794765 5.215530 4.119110 2.922851 5.219032 4.268349 6.568749 1.101681 4.804502 6.712473 1.815935 0.000000 4.406845 7.910884 2.054922 3.846330 8.033193 3.325206 5.701454 4.347479 4.098320 6.122200 5.471149 6.831467 1.099516 6.216169 6.677007 1.806729 1.810691 0.000000 5.992200 5.092323 3.803182 0.989816 6.935712 3.253611 4.734356 4.405677 1.983313 3.918501 2.525987 6.217559 3.903230 2.366766 6.830599 4.396898 3.132481 4.775393 0.000000 C8H6Cl2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.9897999999999 AuxInfo=1/0/N:13,11,12,7,10,9,8,6,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19ClClOOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s3;;s1s6s7;s4s6;s2s7;s9s10;s5s7;s3;s11;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.8419531 0.4736370 0.3077447 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= 4851 NPrTT= 24160 LenC2= 4347 LenP2D= 14444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.75D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1453.15135516218 -1452.55272920597 0.598625956211 -1453.10557079008 -0.552841584117 -1453.34404292425 -0.238472134164 -1453.35228422809 -0.008241303843 -1453.36297506419 -0.010690836104 -1453.36404988135 -0.001074817160 -1453.36472337715 -0.000673495796 -1453.36483595264 -0.000112575485 -1453.36485908330 -0.000023130669 -1453.36486595438 -0.000006871081 -1453.36494030161 -0.000074347221 -1453.36494027945 0.000000022152 -1453.36494022820 0.000000051250 -1453.36494057844 -0.000000350235 -1453.36494062048 -0.000000042040 -1453.36494062278 -0.000000002299 -1453.36494062290 -0.000000000126 -1453.36494062295 -0.000000000048 -1453.36494062295 0.000000000000 -1453.36494062 20 1.448375128614e+03 -5.363323235742e+03 1.496813766285e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001033. IVT= 95632 IEndB= 95632 NGot= 939524096 MDV= 860532824 LenX= 860532824 LenY= 860507419 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= 12561 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80911332. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.52D-15 1.67D-09 XBig12= 4.66D+02 1.44D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.52D-15 1.67D-09 XBig12= 1.76D+02 1.78D+00. 57 vectors produced by pass 2 Test12= 9.52D-15 1.67D-09 XBig12= 1.11D+00 1.66D-01. 57 vectors produced by pass 3 Test12= 9.52D-15 1.67D-09 XBig12= 2.63D-03 6.67D-03. 52 vectors produced by pass 4 Test12= 9.52D-15 1.67D-09 XBig12= 6.28D-07 7.53D-05. 13 vectors produced by pass 5 Test12= 9.52D-15 1.67D-09 XBig12= 5.83D-11 1.21D-06. 2 vectors produced by pass 6 Test12= 9.52D-15 1.67D-09 XBig12= 1.23D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 295 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.677 4.249 142.948 1.722 1.245 50.109 367.097 23.796 295.681 14.363 2.843 74.582 (Enter /mnt/data/applications/G09/g09/l716.exe) PT715.800S 2017-06-13T19:52:25.000+02:00 -100.72374 -100.71702 -18.83783 -18.80471 -18.76708 -10.01574 -9.99972 -9.99861 -9.99825 -9.99199 -9.95611 -9.95511 -9.94967 -9.20253 -9.19592 -7.02867 -7.02218 -7.01464 -7.01375 -7.00820 -7.00679 -1.01978 -0.98087 -0.95805 -0.84350 -0.80839 -0.77031 -0.71987 -0.70016 -0.64615 -0.62229 -0.58586 -0.53598 -0.52509 -0.49636 -0.46604 -0.44630 -0.43088 -0.42185 -0.40952 -0.40563 -0.39273 -0.37460 -0.36990 -0.36645 -0.35291 -0.33690 -0.33060 -0.30987 -0.29271 -0.27859 -0.27672 -0.25897 -0.24138 -0.21963 -0.20436 -0.11212 -0.07180 -0.05661 -0.02288 -0.01521 0.00299 0.03183 0.07274 0.08707 0.11379 0.12263 0.14233 0.15055 0.16069 0.16852 0.18100 0.19769 0.20525 0.22069 0.23173 0.24146 0.24676 0.25400 0.27588 0.29372 0.30194 0.31231 0.32475 0.33386 0.35287 0.36267 0.36631 0.37030 0.38219 0.39069 0.40401 0.41185 0.41966 0.45594 0.46521 0.48240 0.51443 0.52044 0.53072 0.54710 0.56898 0.62843 0.63929 0.64256 0.65528 0.67768 0.69690 0.70309 0.71297 0.72450 0.72902 0.74793 0.76241 0.80226 0.82748 0.83438 0.88209 0.89649 0.91938 0.94182 0.97223 0.98558 1.00842 1.02328 1.06192 1.07671 1.09666 1.12188 1.15146 1.16240 1.19453 1.25236 1.30965 1.67175 1.68738 1.71796 5.86285 5.86611 5.89163 5.90206 5.92098 5.92848 8.79917 8.86062 22.19878 22.49494 22.50614 22.53785 22.54084 22.62879 22.65586 22.75148 41.47598 41.52290 41.53653 217.69786 217.77343 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O O C C C C C C C C H H H H H H 0.006282 0.019249 -0.261858 -0.424664 -0.177903 0.312889 0.642181 -0.498746 0.255166 -0.319989 -0.383131 -0.203810 -0.516960 0.256907 0.194461 0.221737 0.261240 0.242513 0.374437 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 Cl O O O C C C C C C C C 0.006282 0.019249 -0.261858 -0.050227 -0.177903 0.312889 0.642181 -0.498746 0.255166 -0.319989 -0.126224 -0.009350 0.208531 0.00000 -1.70093709e+00 -1.73286043e+00 4.26369226e-01 1.74677064e+02 4.24871527e+00 1.42948278e+02 1.72225634e+00 1.24464475e+00 5.01094987e+01 -1.9167 -0.0013 0.0023 0.0028 5.9295 8.5621 51.0202 67.4287 78.1479 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.0187 67.4082 78.1385 101.7585 148.9628 173.3094 201.2995 208.2908 226.7597 265.9354 286.8222 308.6091 331.9076 366.1935 383.2071 392.7400 434.1496 479.8239 539.3104 628.3522 651.8440 723.7508 752.3739 764.2585 822.0079 830.3848 929.4994 980.0480 1016.0469 1105.8250 1112.1962 1153.2959 1209.2808 1213.6967 1270.6168 1333.7797 1369.0025 1422.8584 1432.0290 1454.9916 1463.6784 1477.5442 1556.7349 1584.0167 1612.7553 2958.4690 2987.8956 3097.3494 3139.4279 3143.4475 3578.1897 10.3324 2.9992 3.7487 2.9256 1.3967 4.2641 5.0449 17.5763 12.2923 5.5542 5.7270 6.9735 8.1672 2.8561 1.8278 8.5603 5.9314 7.1072 4.4178 7.1140 5.9139 10.8263 6.4129 4.7684 7.5490 1.6034 10.2516 1.8373 6.2432 1.9365 1.3446 1.3352 2.0375 2.2562 4.0780 5.1108 5.8352 1.3625 1.2979 1.6945 1.5809 1.0633 6.7092 7.1651 7.6606 1.0854 1.0324 1.1012 1.1044 1.0923 1.0662 0.0158 0.0080 0.0135 0.0178 0.0183 0.0755 0.1204 0.4493 0.3724 0.2314 0.2776 0.3913 0.5301 0.2257 0.1581 0.7779 0.6587 0.9641 0.7571 1.6549 1.4805 3.3413 2.1388 1.6410 3.0053 0.6514 5.2185 1.0397 3.7974 1.3952 0.9799 1.0463 1.7555 1.9582 3.8790 5.3569 6.4434 1.6252 1.5682 2.1135 1.9955 1.3677 9.5796 10.5924 11.7395 5.5973 5.4302 6.2244 6.4133 6.3593 8.0433 1.3562 4.9795 2.7108 8.8489 3.6045 0.2564 10.2632 0.9207 3.1963 5.8797 6.2649 5.2681 1.3768 47.8903 79.7154 8.9194 14.2219 9.3651 4.8492 14.0318 17.0840 46.7476 36.9378 17.2704 19.4592 29.5202 124.3196 3.2140 27.7042 53.5631 20.2263 17.8689 85.5070 139.3151 284.3802 119.2957 13.1079 25.8707 5.0543 42.8189 66.9557 17.2014 123.9024 248.3698 94.1436 45.0031 67.7449 26.5019 12.9335 3.3517 72.2332 17 17 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.01 -0.02 -0.19 0.01 0.00 -0.22 -0.01 -0.05 -0.02 -0.01 -0.02 0.16 -0.05 0.01 0.59 0.00 -0.02 -0.02 -0.01 -0.01 -0.02 0.00 -0.01 -0.07 0.00 -0.02 0.05 0.00 0.00 -0.05 0.01 -0.01 -0.02 -0.02 0.00 0.13 0.07 0.14 0.16 0.01 -0.01 -0.04 0.00 -0.01 -0.15 0.12 0.40 0.07 0.12 0.12 0.43 0.03 0.01 0.11 -0.02 -0.02 0.19 -0.03 -0.02 0.01 -0.01 0.01 0.09 -0.02 -0.07 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