Gaussian 09 GINC-KIMIK2021 CBGUSER 000030144 EM64L-G09RevD.01 1-May-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 240.42809999999992 0 1 AuxInfo=1/0/N:10,13,8,9,12,11,3,1,2,7,4,5,6/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.1/rA:15ClClClOO1O1NC3C3C3C3C3C3HH/rB:;;;;;s5s6;s7;s1s8;s8;s4;s2s9s11;s3s10s11;s10;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6276.inp" -scrdir="/scratch/" chk=000030144.chk nprocshared=4 mem=7GB #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 000030144 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 16 16 16 14 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 0 0 0 2 0 0 0 0 0 0 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 4 4 5 6 7 8 8 9 10 10 11 11 9 12 13 11 15 7 7 8 9 10 12 13 14 12 13 1.7393 1.736 1.726 1.3659 0.9728 1.2528 1.2527 1.4242 1.3948 1.3951 1.3948 1.3949 1.088 1.3949 1.3948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 6 7 7 9 1 1 8 8 8 13 4 4 12 2 2 9 3 3 10 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 6 8 8 9 10 10 8 12 12 13 14 14 12 13 13 9 11 11 10 11 11 108.4466 122.3736 118.8124 118.814 122.0125 117.9854 120.0021 119.3297 120.671 119.9993 119.9905 121.5934 118.4162 120.342 119.6539 120.0042 121.378 118.6217 120.0003 118.8671 121.1292 120.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 5 5 6 6 7 7 10 10 7 7 9 9 1 1 8 8 8 8 14 14 4 4 13 13 4 4 12 12 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 12 13 9 10 9 10 1 12 1 12 13 14 13 14 2 11 2 11 3 11 3 11 2 9 2 9 3 10 3 10 -0.0063 -179.9965 179.9632 -0.0087 -0.0508 179.9773 -0.0272 -179.9808 179.9441 -0.0095 179.982 -0.0171 0.0095 -179.9895 0.0597 -179.953 -179.9873 0.0 179.9784 0.0 -0.0225 179.9991 0.0068 -179.9808 179.9971 0.0095 0.0029 179.9808 -179.9874 -0.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 100 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= 4465 NPrTT= 22012 LenC2= 3876 LenP2D= 12774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.10D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01372 0.01915 0.02143 0.02153 0.02154 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.09739 0.13786 0.16225 0.18734 0.24098 0.24871 0.25000 0.25000 0.25000 0.25011 0.25517 0.28776 0.31306 0.32560 0.32956 0.35229 0.41382 0.42239 0.43688 0.45946 0.46157 0.46720 0.50456 0.52001 0.53310 0.66767 0.78243 0.82322 RFO step: Lambda=-1.36500438D-05 EMin= 1.37159410D-02 1 2 3 0.00153815 0.00000160 0.00000000 0.00000148 0.00000008 0.00000008 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 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 3.39329 3.43768 3.39922 2.60095 1.88322 2.44647 2.42930 2.81872 2.68853 2.67547 2.66656 2.63463 2.06495 2.68479 2.68206 1.93342 2.15807 2.03891 2.08620 2.16970 2.01345 2.10004 2.17524 2.05396 2.05399 2.10779 2.05629 2.11910 2.15514 2.07195 2.05609 2.11835 2.02204 2.14280 2.09833 2.07919 2.10566 0.00001 3.14158 3.14029 -0.00135 -0.00018 3.14136 -0.00021 3.14152 3.14144 -0.00002 -3.14149 0.00008 0.00005 -3.14156 0.00006 -3.14149 3.14153 -0.00002 -3.14159 -0.00004 0.00002 3.14157 0.00005 -3.14159 -3.14152 0.00003 -0.00002 -3.14157 3.14155 0.00000 -0.00046 0.00010 -0.00024 -0.00021 -0.00008 -0.00051 -0.00079 -0.00034 0.00059 0.00077 0.00110 0.00014 -0.00010 0.00043 -0.00010 0.00034 0.00069 -0.00047 -0.00022 0.00034 -0.00018 -0.00017 -0.00027 0.00050 -0.00023 0.00012 0.00014 -0.00027 0.00022 -0.00016 -0.00006 0.00011 -0.00021 0.00010 -0.00014 -0.00010 0.00023 0.00000 0.00000 0.00006 0.00006 -0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00166 0.00005 -0.00096 -0.00045 -0.00023 -0.00081 -0.00116 -0.00083 0.00122 0.00161 0.00222 0.00020 -0.00037 0.00070 -0.00044 0.00206 0.00189 -0.00127 -0.00061 0.00127 -0.00061 -0.00066 -0.00113 0.00159 -0.00046 0.00040 0.00112 -0.00152 0.00086 -0.00040 -0.00045 0.00031 -0.00082 0.00051 -0.00043 -0.00024 0.00066 -0.00001 0.00001 0.00056 0.00058 -0.00072 -0.00071 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00004 -0.00001 -0.00004 0.00002 -0.00005 0.00001 -0.00001 0.00003 -0.00003 0.00002 0.00002 -0.00004 0.00004 -0.00002 -0.00166 0.00005 -0.00096 -0.00045 -0.00023 -0.00081 -0.00116 -0.00083 0.00122 0.00161 0.00222 0.00020 -0.00037 0.00070 -0.00044 0.00206 0.00189 -0.00127 -0.00061 0.00127 -0.00061 -0.00066 -0.00113 0.00159 -0.00046 0.00040 0.00112 -0.00152 0.00086 -0.00040 -0.00045 0.00031 -0.00082 0.00051 -0.00043 -0.00024 0.00066 -0.00001 0.00001 0.00056 0.00058 -0.00072 -0.00070 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00004 -0.00001 -0.00004 0.00002 -0.00005 0.00001 -0.00001 0.00003 -0.00003 0.00002 0.00002 -0.00004 0.00004 -0.00002 3.39163 3.43773 3.39826 2.60050 1.88299 2.44566 2.42814 2.81789 2.68975 2.67707 2.66877 2.63483 2.06458 2.68548 2.68162 1.93548 2.15996 2.03764 2.08559 2.17097 2.01283 2.09938 2.17411 2.05555 2.05352 2.10819 2.05741 2.11758 2.15600 2.07155 2.05564 2.11866 2.02122 2.14331 2.09790 2.07896 2.10633 0.00001 3.14159 3.14086 -0.00077 -0.00090 3.14066 -0.00019 3.14154 3.14144 -0.00002 -3.14152 0.00007 0.00005 -3.14155 0.00010 -3.14149 3.14156 -0.00003 3.14155 -0.00002 -0.00003 3.14158 0.00004 -3.14156 -3.14154 0.00005 0.00000 3.14158 3.14159 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001102 0.000286 0.005657 0.001538 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.824983e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 4 5 6 7 8 8 9 10 10 11 11 9 12 13 11 15 7 7 8 9 10 12 13 14 12 13 1.7957 1.8191 1.7988 1.3764 0.9966 1.2946 1.2855 1.4916 1.4227 1.4158 1.4111 1.3942 1.0927 1.4207 1.4193 -DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0008|-DE/DX = 0.0011|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 11 5 5 6 7 7 9 1 1 8 8 8 13 4 4 12 2 2 9 3 3 10 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 6 8 8 9 10 10 8 12 12 13 14 14 12 13 13 9 11 11 10 11 11 110.7768 123.6485 116.8209 119.5306 124.3146 115.362 120.3234 124.6321 117.6831 117.6848 120.7675 117.817 121.4155 123.4807 118.7139 117.8054 121.3725 115.8542 122.7733 120.2255 119.129 120.6455 -DE/DX = 0.0003|-DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 15 15 5 5 6 6 7 7 10 10 7 7 9 9 1 1 8 8 8 8 14 14 4 4 13 13 4 4 12 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 12 13 9 10 9 10 1 12 1 12 13 14 13 14 2 11 2 11 3 11 3 11 2 9 2 9 3 10 3 0.0008 179.9993 179.9255 -0.0772 -0.0106 179.9867 -0.0118 179.9958 179.991 -0.0014 -179.9943 0.0047 0.0031 -179.9979 0.0032 -179.994 179.9962 -0.001 180.0002 -0.0025 0.0012 179.9986 0.0028 -179.9998 -179.9957 0.0017 -0.001 180.0015 179.9975 -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|-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 0 240.42809999999992 AuxInfo=1/0/N:10,13,8,9,12,11,3,1,2,7,4,5,6/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.1/rA:15ClClClOO1O1NC3C3C3C3C3C3HH/rB:;;;;;s5s6;s7;s1s8;s8;s4;s2s9s11;s3s10s11;s10;s4;/rC:;;;;;;;;;;;;;;; 0.000000 3.185999 0.000000 6.254574 5.409916 0.000000 5.122302 2.936798 2.977074 0.000000 4.269462 6.303226 5.153010 6.252342 0.000000 2.516735 5.328069 6.239917 6.306174 2.195310 0.000000 3.017612 5.200013 5.103007 5.579074 1.252813 1.252688 0.000000 2.710605 4.026609 3.994441 4.155600 2.306019 2.305932 1.424204 0.000000 1.739277 2.735126 4.515529 3.665787 3.585943 2.768683 2.465787 1.394847 0.000000 4.011509 4.525530 2.692424 3.660387 2.685982 3.552898 2.416460 1.395081 2.416173 0.000000 4.023528 2.698007 2.722771 1.365925 4.918626 4.962117 4.213313 2.789691 2.415961 2.415977 0.000000 2.728689 1.736002 4.014838 2.395062 4.721920 4.161515 3.733885 2.415936 1.394846 2.789839 1.394861 0.000000 4.528985 4.001488 1.725953 2.386728 4.080749 4.719671 3.701496 2.416053 2.789782 1.394871 1.394808 2.415975 0.000000 4.883150 5.612938 2.801321 4.523160 2.386281 3.901577 2.654087 2.172644 3.412632 1.088007 3.391026 3.877545 2.138649 0.000000 4.991168 2.308183 3.946349 0.972788 6.784153 6.535138 5.970373 4.561170 3.783023 4.326894 1.911271 2.394904 3.185221 5.279165 0.000000 0.6548782 0.4978006 0.2828184 -18.80192 -14.22919 -10.03546 -10.02068 -10.01661 -10.00550 -10.00027 -9.96535 -9.25086 -9.22066 -9.21995 -7.07644 -7.06266 -7.06211 -7.04697 -7.04598 -7.03302 -7.03173 -7.03077 -7.03049 -1.15860 -1.04834 -0.98860 -0.90114 -0.86439 -0.84628 -0.80909 -0.76971 -0.70648 -0.68243 -0.61442 -0.57555 -0.56236 -0.51954 -0.50634 -0.50305 -0.46328 -0.44931 -0.44679 -0.44676 -0.43408 -0.40218 -0.38334 -0.36509 -0.36471 -0.34238 -0.33955 -0.31264 -0.30968 -0.30089 -0.27695 -0.26593 -0.26113 -0.24801 -0.22843 -0.14256 -0.09259 -0.07123 -0.05743 -0.01478 0.01141 0.02821 0.06132 0.09553 0.13051 0.13865 0.16421 0.17001 0.18399 0.20535 0.21915 0.24034 0.25120 0.28660 0.29463 0.30015 0.30448 0.32726 0.34079 0.34964 0.35268 0.35826 0.36989 0.37035 0.37695 0.42421 0.44789 0.46694 0.48532 0.48961 0.49923 0.50753 0.52665 0.53869 0.56934 0.60562 0.60865 0.63240 0.63807 0.64089 0.64989 0.67356 0.67666 0.69674 0.69869 0.72507 0.73366 0.74758 0.75675 0.76600 0.80815 0.85548 0.89689 0.91955 0.92944 0.93360 0.97730 1.02252 1.04891 1.08419 1.11616 1.13861 1.19901 1.33484 1.35124 1.55405 1.70015 1.78563 5.80770 5.83195 5.84033 5.84446 5.85554 5.87596 5.88176 5.88779 5.96087 8.74502 8.85868 8.94793 22.16391 22.48908 22.52301 22.60809 22.63589 22.75095 31.33664 41.45478 41.47776 41.57971 217.64870 217.78110 217.87841 1 2 3 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0.01660 -0.00032 0.22785 0.00019 -0.05299 0.01192 0.05317 0.16989 -0.00007 0.25035 -0.10389 -0.00248 0.56101 -0.54545 -0.00512 0.00148 -0.00769 -0.00028 0.00004 -0.12739 0.20782 0.92187 -0.64286 0.62862 1.28709 0.38210 -0.79130 -0.50741 0.84223 -0.42082 -1.12177 -0.61694 0.41298 -0.56209 0.06547 -0.15557 -0.18326 0.02171 0.42026 0.15815 -0.00006 -0.15817 0.02207 -0.00005 -0.00029 -0.04708 -0.05002 0.05939 -0.14227 -0.22494 0.02268 0.05387 -0.01129 -0.01757 0.05786 0.03854 0.04424 -0.01603 -0.01064 -0.01127 -0.00388 -0.00769 -0.04605 0.00622 0.01174 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 Cl 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74386 1.22397 0.97537 1.00836 1.10418 0.91172 1.79683 1.78965 1.80125 0.22713 0.22803 0.22741 0.85615 0.76153 0.90445 0.74449 0.63572 0.92876 0.74384 1.22400 0.97498 1.00914 1.09466 0.93033 1.79927 1.78571 1.80305 0.22689 0.22810 0.22726 0.88685 0.71307 0.92798 0.83274 0.57888 0.95108 0.74383 1.22402 0.97472 1.00948 1.09596 0.91702 1.79709 1.78871 1.80242 0.22703 0.22791 0.22738 0.85988 0.75155 0.91890 0.78667 0.62507 0.94746 1.13227 0.85942 0.95264 0.88454 1.04754 1.13246 1.29383 0.27657 0.27352 0.50374 1.13267 0.85888 0.98552 0.91848 1.31840 0.95293 1.05172 0.41054 0.20071 0.36369 1.13270 0.85883 0.98760 0.92312 1.19627 1.08886 1.03396 0.33967 0.25452 0.36407 1.15950 0.83053 0.89550 0.58200 1.01716 0.96755 0.99266 0.17878 0.06147 0.30644 1.17419 0.81396 0.76242 0.25419 0.81551 0.94076 0.89168 -0.05436 -0.45534 0.20524 1.17431 0.81390 0.73838 0.69130 0.89851 0.86789 0.84207 0.15630 0.01164 0.23512 1.17433 0.81400 0.75458 0.54398 0.91008 0.96762 0.75717 0.13100 0.18022 0.18932 1.17434 0.81389 0.77730 0.20479 0.79437 0.95307 0.82795 0.01999 -0.33944 0.15947 1.17421 0.81398 0.73142 0.66346 0.92185 0.81098 0.91035 0.03621 -0.04221 0.27251 1.17426 0.81398 0.73830 0.67924 0.91497 0.84615 0.86794 0.12540 -0.07286 0.26368 0.50239 0.17572 0.48405 0.15533 4.1378 1.7156 -0.0001 4.4794 -106.4971 -92.5933 -92.5246 4.1020 0.0028 -0.0029 -9.2921 4.6117 4.6804 4.1020 0.0028 -0.0029 1.0776 -43.6671 0.0148 -2.5385 18.9025 0.0012 -22.8862 -16.3151 0.0073 0.0121 -2370.0338 -1839.9538 -92.2157 136.7147 0.0062 72.9385 0.0146 -0.0321 0.0305 -668.7128 -376.9359 -336.3124 -0.0167 0.0003 32.8335 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.42809999999992 AuxInfo=1/0/N:10,13,8,9,12,11,3,1,2,7,4,5,6/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.1/rA:15ClClClOO1O1NC3C3C3C3C3C3HH/rB:;;;;;s5s6;s7;s1s8;s8;s4;s2s9s11;s3s10s11;s10;s4;/rC:;;;;;;;;;;;;;;; 0.000000 3.192565 0.000000 6.439161 5.518909 0.000000 5.208359 3.013258 2.978499 0.000000 4.586369 6.490075 5.181442 6.311299 0.000000 2.865215 5.608219 6.409671 6.509086 2.274408 0.000000 3.293222 5.400777 5.220031 5.703297 1.294614 1.285528 0.000000 2.855199 4.126524 4.101405 4.217682 2.375603 2.401600 1.491603 0.000000 1.795654 2.823675 4.646247 3.757113 3.703037 2.927805 2.577133 1.422710 0.000000 4.154606 4.610755 2.775669 3.685432 2.685036 3.634796 2.457331 1.415795 2.462216 0.000000 4.103764 2.753518 2.781276 1.376365 4.985883 5.143953 4.329291 2.841895 2.485968 2.444456 0.000000 2.751334 1.819142 4.092063 2.463799 4.797033 4.330209 3.831398 2.425016 1.411080 2.793251 1.420728 0.000000 4.640812 4.078994 1.798790 2.405363 4.078160 4.834086 3.760637 2.442896 2.847458 1.394188 1.419284 2.431878 0.000000 5.009174 5.703411 2.935862 4.576746 2.259944 3.875943 2.592823 2.154624 3.436091 1.092725 3.443703 3.885524 2.173935 0.000000 5.111660 2.412460 3.974959 0.996555 6.926346 6.823424 6.171686 4.685086 3.931675 4.407159 1.964844 2.526348 3.248644 5.379597 0.000000 0.6074230 0.4796556 0.2680154 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= 151 151 151 151 151 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 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= 4465 NPrTT= 22012 LenC2= 3850 LenP2D= 12597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.54D-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= 150 150 150 150 150 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1889.13616562636 -1889.07185236988 0.064313256476 -1889.28387151003 -0.212019140146 -1888.46800464445 0.815866865581 -1889.34497186441 -0.876967219960 -1889.43901499699 -0.094043132584 -1889.44259368745 -0.003578690455 -1889.44365050908 -0.001056821632 -1889.44383400119 -0.000183492109 -1889.44384552376 -0.000011522571 -1889.44384611753 -0.000000593775 -1889.44398195043 -0.000135832900 -1889.44398210669 -0.000000156252 -1889.44398091317 0.000001193520 -1889.44398219263 -0.000001279466 -1889.44398225442 -0.000000061782 -1889.44398225662 -0.000000002209 -1889.44398225680 -0.000000000172 -1889.44398225680 -0.000000000005 -1889.44398225683 -0.000000000027 -1889.44398226 20 1.884614862553e+03 -6.676840463542e+03 1.800222388226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000769. IVT= 95368 IEndB= 95368 NGot= 939524096 MDV= 860533088 LenX= 860533088 LenY= 860507683 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. 1.62794942e+00 6.74978041e-01 -2.83675915e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 17 8 8 8 7 6 6 6 6 6 6 1 1 0.004855413 0.043528662 -0.000009120 0.014271516 0.032304641 -0.000003330 0.023361753 -0.025678408 -0.000006562 0.007351118 -0.021497752 -0.000010025 -0.010005984 -0.054540180 -0.000043543 -0.039833707 0.025803315 0.000038247 -0.002311019 0.001873780 0.000040169 0.020318651 -0.007606482 -0.000027016 -0.001959649 0.004535744 -0.000039088 0.010295021 -0.010881287 0.000001255 0.016269834 0.002316111 0.000013545 -0.023455304 -0.014619779 0.000018747 -0.024885854 0.005415300 0.000019640 -0.005817181 -0.000628698 0.000004338 0.011545392 0.019675033 0.000002743 0.054540180 0.017113877 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1889.46814373578 -1889.46814403440 -0.000000298624 -1889.46835772947 -0.000213695065 -1889.46835528318 0.000002446288 -1889.46835792481 -0.000002641634 -1889.46835783270 0.000000092116 -1889.46835819876 -0.000000366062 -1889.46835822992 -0.000000031160 -1889.46835823013 -0.000000000214 -1889.46835823022 -0.000000000089 -1889.46835823021 0.000000000013 -1889.46835823022 -0.000000000015 -1889.46835823 12 1.883483256537e+03 -6.615939286126e+03 1.770550439601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000769. IVT= 95368 IEndB= 95368 NGot= 939524096 MDV= 860533088 LenX= 860533088 LenY= 860507683 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 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 -100.765157 -100.746558 -100.738078 -18.851852 -18.816720 -18.813932 -14.230938 -10.044915 -10.033261 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0.743777 0.749191 0.799247 0.849936 0.878002 0.913819 0.921618 0.939069 0.975866 1.014561 1.030483 1.083440 1.089891 1.135556 1.185756 1.326496 1.346840 1.535688 1.688674 1.745053 5.808769 5.827703 5.844583 5.845746 5.851759 5.877120 5.879735 5.885213 5.946253 8.692555 8.813078 8.899197 22.156922 22.480357 22.511290 22.580662 22.623217 22.720451 31.321894 41.432886 41.466806 41.545270 217.584148 217.720760 217.816499 137.016863 137.016783 137.016884 29.116018 29.116484 29.116625 22.047148 15.955571 15.956241 15.955024 15.955142 15.954735 15.953156 21.398607 21.398546 21.398512 20.479409 20.497363 20.498951 20.478161 20.478553 20.497837 20.499538 20.498138 20.498824 2.496394 2.563481 2.813276 1.947328 2.350810 2.707350 2.609743 2.258335 2.385220 2.108729 1.977877 2.227027 1.730553 1.720600 2.345850 1.663976 2.324934 2.307932 2.180769 1.302474 1.931262 2.001725 1.696072 2.300770 1.700842 2.335856 2.264583 2.140790 2.491022 2.460032 2.484711 2.443340 1.934404 2.041498 2.692949 2.529465 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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|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 -100.76516 -100.74656 -100.73808 -18.85185 -18.81672 -18.81393 -14.23094 -10.04491 -10.03326 -10.02655 -10.01434 -10.01281 -9.97141 -9.24382 -9.22527 -9.21680 -7.06983 -7.05584 -7.05523 -7.05212 -7.04328 -7.03742 -7.03562 -7.02868 -7.02784 -1.12733 -1.03974 -0.97089 -0.88453 -0.84421 -0.82636 -0.79820 -0.75788 -0.70855 -0.67789 -0.61136 -0.57740 -0.55816 -0.51206 -0.50523 -0.48735 -0.45322 -0.45172 -0.44227 -0.43825 -0.43300 -0.39873 -0.37714 -0.36575 -0.35681 -0.33857 -0.33275 -0.30751 -0.30552 -0.29836 -0.28171 -0.27080 -0.26408 -0.25214 -0.24686 -0.15393 -0.10083 -0.09774 -0.07236 -0.04766 -0.02133 0.01158 0.04707 0.05060 0.11066 0.13121 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74387 1.22396 0.97541 1.00890 1.10536 0.91057 1.79815 1.78656 1.80195 0.22710 0.22839 0.22745 0.87157 0.72005 0.91218 0.79719 0.61813 0.94108 0.74386 1.22398 0.97517 1.00956 1.09528 0.93138 1.79841 1.78532 1.80312 0.22731 0.22859 0.22754 0.87166 0.70225 0.92557 0.84696 0.61885 0.96711 0.74385 1.22399 0.97497 1.00976 1.09732 0.92049 1.79599 1.78850 1.80254 0.22744 0.22824 0.22758 0.84195 0.74459 0.91790 0.79672 0.65961 0.95981 1.13231 0.85939 0.95376 0.89258 1.02856 1.13450 1.29206 0.26824 0.29339 0.50228 1.13277 0.85881 0.99201 0.92999 1.33572 0.89900 1.05026 0.43257 0.19576 0.37449 1.13279 0.85877 0.99523 0.92951 1.15385 1.09580 1.02981 0.32529 0.29050 0.36362 1.15966 0.83048 0.89388 0.64399 0.98908 0.94844 0.97102 0.17433 0.06455 0.31272 1.17432 0.81400 0.75898 0.35144 0.78811 0.91801 0.87907 -0.06079 -0.41523 0.21726 1.17441 0.81396 0.73469 0.72218 0.87837 0.84343 0.83420 0.15625 -0.01712 0.23296 1.17435 0.81401 0.75512 0.55351 0.90931 0.96175 0.75490 0.10927 0.17287 0.19477 1.17440 0.81395 0.77528 0.24782 0.78878 0.93773 0.81863 0.01934 -0.27030 0.16990 1.17436 0.81400 0.73108 0.68846 0.90055 0.77367 0.89685 -0.04701 -0.02414 0.27405 1.17437 0.81400 0.73608 0.70511 0.89931 0.81747 0.85661 0.08557 -0.07306 0.26070 0.49772 0.18097 0.46897 0.15760 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl O O O N C C C C C C H H 0.102128 0.018087 0.038748 -0.357083 -0.201377 -0.175160 0.011840 0.574824 -0.373323 -0.399855 0.524482 -0.181870 -0.276174 0.321309 0.373424 0.00000 1.61599227e+00 6.98647834e-01 3.70084290e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1074 1.7758 0.0009 4.4749 -105.1425 -93.7804 -93.3302 4.3023 -0.0028 -0.0049 -7.7248 3.6373 4.0875 4.3023 -0.0028 -0.0049 6.2585 -45.6737 0.0052 -5.4834 19.1044 0.0049 -24.0609 -18.0707 0.0072 0.0131 -2429.1915 -1971.3503 -93.6313 139.0124 -0.0268 56.9808 0.0004 -0.0119 0.0217 -707.5904 -393.6823 -359.9954 -0.0329 -0.0218 30.2281 0 -1889.4683582 3.126E-9 4.138E-4 -5.7432215,2.7042725,3.038949,3.1986769,-0.0020762,-0.0036798 C01 [X(C6H2Cl3N1O3)] 1.6159923 0.6986478 0.0003701 @ 0.000074064 -0.000502938 0.000001763 0.000139822 0.000044612 0.000000328 -0.000164493 0.000176097 0.000000833 -0.000359430 0.000078189 0.000000270 0.000579522 0.000387214 0.000053435 0.000808888 -0.000330588 0.000053701 -0.001046871 -0.000046330 -0.000151579 -0.001220422 0.000183723 0.000035261 -0.000771706 0.001134857 0.000005349 0.000093108 -0.000636737 0.000010108 0.000691860 -0.000302319 0.000001457 0.000556171 -0.000007628 -0.000004538 0.000247916 -0.000054794 -0.000005581 0.000214860 0.000011422 -0.000000776 0.000156713 -0.000134780 -0.000000031 240.42809999999992 AuxInfo=1/0/N:10,13,8,9,12,11,3,1,2,7,4,5,6/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.1/rA:15ClClClOO1O1NC3C3C3C3C3C3HH/rB:;;;;;s5s6;s7;s1s8;s8;s4;s2s9s11;s3s10s11;s10;s4;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000030144 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H2Cl3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.42809999999992 0 1 AuxInfo=1/0/N:10,13,8,9,12,11,3,1,2,7,4,5,6/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.1/rA:15ClClClOO1O1NC3C3C3C3C3C3HH/rB:;;;;;s5s6;s7;s1s8;s8;s4;s2s9s11;s3s10s11;s10;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6706.inp" -scrdir="/scratch/" chk=000030144-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 000030144 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 16 16 16 14 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 0 0 0 2 0 0 0 0 0 0 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| 0.001192 0.000419 0.007867 0.002147 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.522902e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1072.4371876006 158 356 158 60 60 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 0 240.42809999999992 AuxInfo=1/0/N:10,13,8,9,12,11,3,1,2,7,4,5,6/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.1/rA:15ClClClOO1O1NC3C3C3C3C3C3HH/rB:;;;;;s5s6;s7;s1s8;s8;s4;s2s9s11;s3s10s11;s10;s4;/rC:;;;;;;;;;;;;;;; 0.000000 3.192566 0.000000 6.439161 5.518910 0.000000 5.208359 3.013257 2.978499 0.000000 4.586369 6.490075 5.181442 6.311299 0.000000 2.865215 5.608219 6.409672 6.509086 2.274408 0.000000 3.293222 5.400777 5.220031 5.703296 1.294614 1.285528 0.000000 2.855200 4.126524 4.101405 4.217681 2.375603 2.401602 1.491603 0.000000 1.795654 2.823675 4.646248 3.757113 3.703037 2.927805 2.577133 1.422710 0.000000 4.154606 4.610755 2.775669 3.685432 2.685035 3.634796 2.457331 1.415795 2.462216 0.000000 4.103764 2.753518 2.781276 1.376364 4.985883 5.143954 4.329292 2.841895 2.485968 2.444457 0.000000 2.751334 1.819142 4.092063 2.463799 4.797032 4.330209 3.831397 2.425016 1.411080 2.793251 1.420728 0.000000 4.640812 4.078994 1.798791 2.405362 4.078160 4.834087 3.760638 2.442896 2.847458 1.394189 1.419285 2.431878 0.000000 5.009174 5.703411 2.935862 4.576745 2.259944 3.875943 2.592823 2.154623 3.436091 1.092725 3.443704 3.885523 2.173935 0.000000 5.111660 2.412459 3.974959 0.996556 6.926346 6.823424 6.171686 4.685086 3.931674 4.407160 1.964843 2.526348 3.248644 5.379597 0.000000 C6H2Cl3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.42809999999992 AuxInfo=1/0/N:10,13,8,9,12,11,3,1,2,7,4,5,6/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.1/rA:15ClClClOO1O1NC3C3C3C3C3C3HH/rB:;;;;;s5s6;s7;s1s8;s8;s4;s2s9s11;s3s10s11;s10;s4;/rC:;;;;;;;;;;;;;;; 0.6074230 0.4796555 0.2680154 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= 4465 NPrTT= 22012 LenC2= 3850 LenP2D= 12597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.54D-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= 149 149 150 150 150 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1889.15287392240 -1888.78573682786 0.367137094542 -1888.99241692686 -0.206680098999 -1888.12782829691 0.864588629952 -1889.42872455669 -1.300896259779 -1889.44770849885 -0.018983942166 -1889.46480987945 -0.017101380600 -1889.46779744267 -0.002987563219 -1889.46825217596 -0.000454733287 -1889.46829153112 -0.000039355159 -1889.46829423077 -0.000002699650 -1889.46838698518 -0.000092754415 -1889.46838700716 -0.000000021979 -1889.46838546824 0.000001538918 -1889.46838722017 -0.000001751926 -1889.46838731931 -0.000000099139 -1889.46838732455 -0.000000005246 -1889.46838732496 -0.000000000405 -1889.46838732498 -0.000000000017 -1889.46838732505 -0.000000000074 -1889.46838732502 0.000000000033 -1889.46838733 21 1.883483114992e+03 -6.615938642996e+03 1.770549953078e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001021. IVT= 95620 IEndB= 95620 NGot= 939524096 MDV= 860532836 LenX= 860532836 LenY= 860507431 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= 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80910301. 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.23D-14 2.08D-09 XBig12= 5.58D+02 1.24D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.23D-14 2.08D-09 XBig12= 4.10D+02 7.18D+00. 45 vectors produced by pass 2 Test12= 1.23D-14 2.08D-09 XBig12= 2.05D+00 2.52D-01. 45 vectors produced by pass 3 Test12= 1.23D-14 2.08D-09 XBig12= 7.01D-03 1.02D-02. 45 vectors produced by pass 4 Test12= 1.23D-14 2.08D-09 XBig12= 3.77D-06 2.77D-04. 19 vectors produced by pass 5 Test12= 1.23D-14 2.08D-09 XBig12= 1.02D-09 3.45D-06. 2 vectors produced by pass 6 Test12= 1.23D-14 2.08D-09 XBig12= 1.75D-13 9.40D-08. 1 vectors produced by pass 7 Test12= 1.23D-14 2.08D-09 XBig12= 5.41D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 247 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.916 -1.190 152.527 -0.001 0.006 39.678 389.357 -18.640 355.117 -0.030 0.055 55.786 (Enter /mnt/data/applications/G09/g09/l716.exe) PT536S Mon May 1 21:57:40 2017 -100.76516 -100.74655 -100.73810 -18.85185 -18.81672 -18.81393 -14.23094 -10.04491 -10.03327 -10.02656 -10.01435 -10.01282 -9.97142 -9.24382 -9.22527 -9.21682 -7.06984 -7.05585 -7.05523 -7.05211 -7.04330 -7.03742 -7.03562 -7.02870 -7.02787 -1.12733 -1.03975 -0.97089 -0.88453 -0.84422 -0.82637 -0.79820 -0.75788 -0.70856 -0.67789 -0.61137 -0.57740 -0.55816 -0.51206 -0.50523 -0.48735 -0.45322 -0.45172 -0.44227 -0.43825 -0.43300 -0.39874 -0.37714 -0.36575 -0.35681 -0.33859 -0.33275 -0.30751 -0.30550 -0.29838 -0.28171 -0.27079 -0.26408 -0.25215 -0.24686 -0.15393 -0.10083 -0.09775 -0.07236 -0.04766 -0.02133 0.01157 0.04707 0.05060 0.11065 0.13121 0.13725 0.16163 0.16975 0.18884 0.22034 0.22046 0.23983 0.28743 0.29054 0.29889 0.30042 0.32573 0.32760 0.33732 0.34001 0.34711 0.35770 0.36800 0.37962 0.42001 0.44093 0.46000 0.47643 0.48247 0.49011 0.50335 0.51318 0.52902 0.54765 0.60043 0.60694 0.61730 0.62621 0.64200 0.64390 0.66447 0.67248 0.68900 0.69144 0.71654 0.72884 0.73346 0.74379 0.74923 0.79924 0.84994 0.87803 0.91383 0.92160 0.93906 0.97589 1.01452 1.03047 1.08345 1.08987 1.13551 1.18576 1.32651 1.34683 1.53571 1.68863 1.74506 5.80874 5.82771 5.84457 5.84578 5.85176 5.87714 5.87973 5.88527 5.94629 8.69256 8.81308 8.89920 22.15692 22.48035 22.51128 22.58066 22.62321 22.72045 31.32189 41.43289 41.46680 41.54527 217.58414 217.72074 217.81650 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl O O O N C C C C C C H H 0.102182 0.018068 0.038671 -0.357072 -0.201390 -0.175137 0.011869 0.574660 -0.373428 -0.399774 0.524461 -0.181753 -0.276083 0.321278 0.373447 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 Cl O O O N C C C C C C 0.102182 0.018068 0.038671 0.016374 -0.201390 -0.175137 0.011869 0.574660 -0.373428 -0.078496 0.524461 -0.181753 -0.276083 0.00000 1.17214753e+00 1.31383015e+00 3.70426726e-04 1.67915849e+02 -1.18960580e+00 1.52527271e+02 -1.06866896e-03 6.19205118e-03 3.96784685e+01 -28.1950 -0.5901 0.0027 0.0029 0.0032 0.3257 6.2750 59.6560 103.3927 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 -28.0627 59.6553 103.3918 134.6373 172.1298 198.4776 230.5721 272.0684 291.2819 308.6559 336.8252 340.3944 363.7707 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