Gaussian 09 GINC-KIMIK2025 CBGUSER 000134713 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 424.29819999999984 0 1 AuxInfo=1/0/N:19,18,21,20,16,11,17,14,15,13,12,10,7,6,5,3,4,2,1,9,8/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;;s8;s8;s1s10;s2s10;s3s13;s4s12;s9s11;s5s14s15;s11;s16;s6s18;s7s19s20;s18;s19;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25982.inp" -scrdir="/scratch/" chk=000134713.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 000134713 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 13 14 15 16 18 18 19 19 20 12 13 14 15 17 20 21 10 11 16 24 12 13 16 18 15 14 17 17 19 20 22 21 23 21 1.7373 1.7372 1.7419 1.7419 1.7429 1.7288 1.7289 1.3842 1.3622 1.3622 0.973 1.386 1.3863 1.3949 1.3949 1.3949 1.3949 1.3949 1.395 1.3949 1.3951 1.0852 1.3949 1.0876 1.3949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 10 16 8 8 12 8 8 16 1 1 10 2 2 10 3 3 13 4 4 12 9 9 11 5 5 14 11 11 20 16 16 21 6 6 18 7 7 19 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 24 12 13 13 16 18 18 10 15 15 10 14 14 13 17 17 12 17 17 11 19 19 14 15 15 20 22 22 21 23 23 18 21 21 19 20 20 117.6529 108.2998 119.3745 119.3669 121.2586 120.5352 119.4609 120.0038 119.0808 121.5497 119.3695 119.0827 121.5454 119.3719 119.6784 120.3243 119.9973 119.6754 120.3154 120.0092 120.5408 119.4535 120.0057 120.0031 120.0034 119.9935 119.9949 123.4067 116.5984 119.9905 119.3865 120.623 117.8306 122.1773 119.992 117.8231 122.1639 120.013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 11 11 10 10 24 24 8 8 13 13 8 8 12 12 8 8 18 18 8 8 16 16 1 1 10 10 2 2 10 10 3 3 13 13 4 4 12 12 9 9 11 11 11 11 22 22 16 16 23 23 6 6 18 18 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 10 10 11 11 16 16 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 15 15 15 15 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 12 13 16 18 11 19 1 15 1 15 2 14 2 14 9 19 9 19 20 22 20 22 4 17 4 17 3 17 3 17 5 15 5 15 5 14 5 14 21 23 21 23 6 21 6 21 7 20 7 20 7 19 7 19 89.9975 -90.0046 -179.9974 0.0037 -0.0227 -179.9957 -0.0017 -179.9934 -179.9995 0.0088 -0.0155 -179.9938 179.9823 0.004 0.0283 -179.9989 -179.9728 0.0 179.9941 0.0017 -0.0048 -179.9972 0.0213 179.987 -179.9872 -0.0215 -0.0188 -179.9818 179.959 -0.0041 0.031 -179.9714 179.9938 -0.0087 -0.0155 179.987 -179.9809 0.0215 179.9779 -0.0118 0.0048 -179.9849 179.9858 0.0048 -0.0213 179.9977 -179.9759 -0.0047 0.0136 179.9848 -0.0103 -179.9802 179.9698 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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 24 24 24 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= 12880 NPrTT= 61169 LenC2= 9987 LenP2D= 29578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.59D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01900 0.02154 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02158 0.02162 0.02163 0.02180 0.02180 0.02191 0.02192 0.02204 0.02217 0.02244 0.03335 0.14607 0.15628 0.16301 0.16866 0.22670 0.23958 0.24216 0.24881 0.24994 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25018 0.25111 0.25367 0.25928 0.28074 0.31217 0.31286 0.31417 0.31754 0.32170 0.32622 0.35104 0.35557 0.40345 0.42647 0.42911 0.43255 0.43557 0.46443 0.46471 0.46489 0.46737 0.46941 0.47291 0.47791 0.50064 0.51302 0.52756 0.55455 RFO step: Lambda=-3.94164288D-07. 1 2 0.00038686 0.00000014 0.00000061 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.39119 3.39120 3.39119 3.39120 3.39151 3.41987 3.41770 2.64751 2.70017 2.63096 1.87640 2.67313 2.67313 2.68128 2.64778 2.67001 2.67000 2.67736 2.67736 2.65871 2.66836 2.06589 2.66524 2.06416 2.66554 2.09417 1.91504 2.09314 2.09314 2.09282 1.97464 2.18364 2.12491 2.06772 2.11771 2.09774 2.06773 2.11772 2.09772 2.09387 2.09900 2.09031 2.09388 2.09901 2.09029 2.12038 2.08581 2.07700 2.09284 2.09286 2.09749 2.07211 2.11999 2.09109 2.08977 2.08177 2.11164 2.06235 2.12333 2.09750 2.06320 2.11491 2.10508 1.61957 -1.61915 3.14130 -0.00035 0.00014 -3.14145 -0.09048 3.04541 -3.13496 0.00093 0.09048 -3.04547 3.13496 -0.00099 -0.00006 3.14153 3.14159 -0.00001 -3.14151 0.00010 0.00002 -3.14155 -0.00422 3.13544 -3.13995 -0.00028 0.00433 -3.13539 3.14012 0.00040 0.00038 -3.13946 3.14009 0.00025 -0.00050 3.13935 -3.14015 -0.00031 3.14156 -0.00002 -0.00003 3.14157 -3.14155 0.00000 0.00002 3.14157 -3.14155 0.00005 0.00003 -3.14155 -0.00007 3.14152 3.14156 -0.00004 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006 -0.00015 -0.00009 -0.00004 0.00018 -0.00012 -0.00003 0.00007 0.00007 0.00003 -0.00006 0.00010 0.00010 0.00011 0.00011 0.00001 0.00012 0.00003 0.00006 0.00002 0.00011 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00006 0.00001 0.00005 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00006 -0.00001 -0.00005 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 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 -0.00009 -0.00009 -0.00026 -0.00025 -0.00029 -0.00031 -0.00022 -0.00027 0.00014 -0.00023 -0.00013 0.00011 0.00011 -0.00006 0.00003 0.00021 0.00021 0.00024 0.00024 0.00001 0.00023 0.00011 0.00020 0.00003 0.00020 -0.00047 -0.00004 -0.00008 -0.00008 0.00012 -0.00006 -0.00023 0.00029 0.00001 0.00003 -0.00005 0.00001 0.00003 -0.00005 0.00005 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00017 -0.00002 -0.00015 -0.00001 -0.00001 0.00002 -0.00012 0.00026 -0.00013 0.00005 0.00000 -0.00005 -0.00004 0.00014 -0.00009 -0.00015 0.00012 0.00003 0.00020 -0.00016 -0.00001 -0.00001 0.00001 -0.00001 0.00024 -0.00021 0.00062 0.00017 -0.00023 0.00021 -0.00061 -0.00018 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00022 -0.00043 0.00024 0.00003 0.00021 0.00043 -0.00024 -0.00002 -0.00015 0.00044 -0.00037 0.00022 0.00015 -0.00044 0.00036 -0.00023 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00008 -0.00008 -0.00012 -0.00012 -0.00009 -0.00035 -0.00016 0.00011 0.00046 -0.00014 0.00003 0.00004 0.00004 0.00005 -0.00024 0.00001 0.00001 0.00002 0.00002 0.00002 0.00013 -0.00003 -0.00004 0.00004 0.00002 0.00027 0.00029 0.00002 0.00003 -0.00006 -0.00015 0.00010 0.00005 0.00009 -0.00014 0.00004 0.00009 -0.00014 0.00004 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00006 0.00007 -0.00013 -0.00001 -0.00001 0.00001 0.00008 0.00002 -0.00011 0.00013 0.00004 -0.00018 0.00027 -0.00018 -0.00008 0.00019 -0.00013 -0.00005 0.00015 -0.00003 -0.00006 -0.00007 0.00000 0.00001 0.00016 -0.00004 0.00033 0.00013 -0.00018 0.00004 -0.00035 -0.00013 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00038 0.00023 -0.00017 -0.00001 0.00039 -0.00024 0.00016 0.00029 0.00020 -0.00011 -0.00020 -0.00029 -0.00020 0.00012 0.00021 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00016 -0.00016 -0.00037 -0.00037 -0.00037 -0.00066 -0.00038 -0.00016 0.00060 -0.00037 -0.00010 0.00016 0.00016 0.00000 -0.00021 0.00022 0.00022 0.00026 0.00026 0.00003 0.00035 0.00008 0.00016 0.00006 0.00022 -0.00021 0.00025 -0.00006 -0.00005 0.00006 -0.00021 -0.00013 0.00034 0.00010 -0.00010 0.00000 0.00010 -0.00011 0.00000 0.00007 -0.00003 -0.00005 0.00007 -0.00003 -0.00005 0.00023 0.00005 -0.00028 -0.00002 -0.00002 0.00004 -0.00004 0.00028 -0.00024 0.00018 0.00004 -0.00022 0.00022 -0.00005 -0.00018 0.00004 -0.00001 -0.00003 0.00035 -0.00020 -0.00007 -0.00009 0.00000 0.00000 0.00040 -0.00025 0.00095 0.00030 -0.00041 0.00025 -0.00096 -0.00030 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00019 -0.00081 0.00048 -0.00014 0.00020 0.00082 -0.00048 0.00014 0.00014 0.00065 -0.00048 0.00002 -0.00014 -0.00064 0.00048 -0.00002 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 3.39103 3.39103 3.39082 3.39083 3.39113 3.41921 3.41731 2.64735 2.70077 2.63059 1.87630 2.67328 2.67329 2.68127 2.64757 2.67023 2.67023 2.67763 2.67762 2.65874 2.66871 2.06597 2.66540 2.06422 2.66577 2.09396 1.91529 2.09308 2.09309 2.09288 1.97443 2.18351 2.12525 2.06783 2.11760 2.09774 2.06783 2.11762 2.09772 2.09395 2.09897 2.09027 2.09396 2.09898 2.09025 2.12061 2.08586 2.07672 2.09282 2.09284 2.09753 2.07207 2.12027 2.09084 2.08996 2.08181 2.11142 2.06257 2.12328 2.09733 2.06324 2.11490 2.10505 1.61992 -1.61935 3.14123 -0.00043 0.00014 -3.14145 -0.09008 3.04516 -3.13401 0.00124 0.09007 -3.04522 3.13400 -0.00129 -0.00007 3.14152 3.14159 -0.00001 -3.14150 0.00011 0.00002 -3.14155 -0.00441 3.13464 -3.13947 -0.00042 0.00452 -3.13457 3.13963 0.00054 0.00053 -3.13881 3.13961 0.00028 -0.00063 3.13870 -3.13967 -0.00033 3.14157 -0.00002 -0.00002 3.14157 -3.14155 0.00001 0.00002 3.14157 -3.14155 0.00005 0.00004 -3.14155 -0.00007 3.14152 3.14156 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000043 0.001688 0.000387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.074733e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 13 14 15 16 18 18 19 19 20 12 13 14 15 17 20 21 10 11 16 24 12 13 16 18 15 14 17 17 19 20 22 21 23 21 1.7945 1.7945 1.7945 1.7945 1.7947 1.8097 1.8086 1.401 1.4289 1.3922 0.9929 1.4146 1.4146 1.4189 1.4011 1.4129 1.4129 1.4168 1.4168 1.4069 1.412 1.0932 1.4104 1.0923 1.4105 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 10 16 8 8 12 8 8 16 1 1 10 2 2 10 3 3 13 4 4 12 9 9 11 5 5 14 11 11 20 16 16 21 6 6 18 7 7 19 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 24 12 13 13 16 18 18 10 15 15 10 14 14 13 17 17 12 17 17 11 19 19 14 15 15 20 22 22 21 23 23 18 21 21 19 20 20 119.9873 109.7238 119.9279 119.9282 119.9096 113.1385 125.1133 121.7481 118.4719 121.3358 120.1915 118.4721 121.3367 120.1904 119.97 120.2637 119.7662 119.9707 120.2641 119.765 121.4886 119.508 119.0033 119.9108 119.9118 120.1773 118.723 121.4667 119.8104 119.7353 119.2764 120.9883 118.1641 121.6577 120.1781 118.2126 121.1753 120.6121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 11 11 10 10 24 24 8 8 13 13 8 8 12 12 8 8 18 18 8 8 16 16 1 1 10 10 2 2 10 10 3 3 13 13 4 4 12 12 9 9 11 11 11 11 22 22 16 16 23 23 6 6 18 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 10 10 11 11 16 16 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 15 15 15 15 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 12 13 16 18 11 19 1 15 1 15 2 14 2 14 9 19 9 19 20 22 20 22 4 17 4 17 3 17 3 17 5 15 5 15 5 14 5 14 21 23 21 23 6 21 6 21 7 20 7 20 7 19 7 92.7946 -92.7704 179.9832 -0.0199 0.0078 -179.992 -5.184 174.4894 -179.62 0.0534 5.1842 -174.4927 179.6202 -0.0568 -0.0033 179.9965 179.9997 -0.0005 -179.9955 0.0059 0.0011 -179.9974 -0.2418 179.6477 -179.9057 -0.0162 0.2479 -179.6446 179.9154 0.0229 0.022 -179.8777 179.9142 0.0145 -0.0284 179.8713 -179.9175 -0.0178 179.9983 -0.0012 -0.0014 179.999 -179.9976 0.0002 0.0009 179.9988 -179.9976 0.0028 0.002 -179.9976 -0.004 179.9956 179.9982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 424.29819999999984 AuxInfo=1/0/N:19,18,21,20,16,11,17,14,15,13,12,10,7,6,5,3,4,2,1,9,8/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;;s8;s8;s1s10;s2s10;s3s13;s4s12;s9s11;s5s14s15;s11;s16;s6s18;s7s19s20;s18;s19;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.377048 0.000000 6.268566 3.166469 0.000000 3.166438 6.268240 5.442847 0.000000 5.453129 5.453068 3.145918 3.145727 0.000000 5.747029 5.747880 6.892948 6.891663 7.396081 0.000000 7.034560 7.035509 9.189087 9.187907 10.090899 3.235945 0.000000 2.926104 2.926239 5.107076 5.106781 5.899399 5.057881 5.879979 0.000000 4.763972 4.764775 7.602641 7.601966 8.676245 5.880069 5.057700 2.779229 0.000000 2.698158 2.698374 4.004365 4.003951 4.515189 5.115034 6.640987 1.384210 4.162270 0.000000 3.446418 3.446785 5.779713 5.779181 6.642198 3.987155 4.517831 1.362162 2.394312 2.349833 0.000000 1.737300 4.001095 4.531800 2.717646 4.021093 5.413926 7.186327 2.391510 4.990027 1.386038 3.191316 0.000000 4.001198 1.737241 2.717781 4.531534 4.021044 5.414176 7.186641 2.391670 4.990431 1.386332 3.191490 2.416022 0.000000 4.526817 2.738530 1.741911 4.022903 2.723015 5.972798 8.186905 3.663983 6.352406 2.401002 4.433326 2.789907 1.394945 0.000000 2.738573 4.526520 4.023023 1.741880 2.723060 5.972257 8.186362 3.663728 6.351960 2.400649 4.432991 1.394864 2.789671 2.416022 0.000000 4.355789 4.356115 7.023034 7.022562 8.027034 4.517852 3.987041 2.394186 1.362231 3.640776 1.394937 4.451097 4.451247 5.759270 5.758969 0.000000 4.029542 4.029369 2.726466 2.726362 1.742882 6.233211 8.643583 4.156518 6.933642 2.772307 4.938424 2.416172 2.416053 1.394911 1.394962 6.312384 0.000000 3.733993 3.734494 5.538673 5.537892 6.244875 2.680793 4.026757 2.381218 3.663957 2.690664 1.394885 3.297374 3.297542 4.269642 4.269234 2.416104 4.680492 0.000000 5.304096 5.304508 7.906588 7.905981 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100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22399 0.97515 1.00867 1.09937 0.91531 1.79904 1.78746 1.80131 0.22705 0.22803 0.22715 0.88285 0.73527 0.90827 0.82603 0.60161 0.90114 0.74384 1.22399 0.97515 1.00867 1.09936 0.91532 1.79904 1.78737 1.80139 0.22705 0.22804 0.22715 0.88294 0.73411 0.90936 0.82611 0.60004 0.90255 0.74384 1.22400 0.97498 1.00920 1.09819 0.91458 1.79962 1.78679 1.80144 0.22708 0.22814 0.22727 0.88958 0.72611 0.90871 0.83654 0.59440 0.91076 0.74384 1.22400 0.97498 1.00920 1.09818 0.91459 1.79962 1.78670 1.80152 0.22708 0.22814 0.22726 0.88967 0.72503 0.90971 0.83668 0.59292 0.91211 0.74384 1.22400 0.97498 1.00923 1.09850 0.91232 1.78578 1.80460 1.79743 0.22840 0.22645 0.22765 0.71112 0.95575 0.85691 0.59240 0.90326 0.84024 0.74382 1.22404 0.97454 1.00958 1.09058 0.92017 1.80343 1.80256 1.78268 0.22679 0.22751 0.22841 0.93787 0.91928 0.67425 0.92498 0.95994 0.52075 0.74382 1.22404 0.97450 1.00975 1.09100 0.91950 1.78794 1.80246 1.79823 0.22804 0.22752 0.22710 0.74084 0.91801 0.87259 0.62355 0.95892 0.81951 1.13209 0.85958 0.92672 0.89379 0.97287 1.35034 1.18494 0.13871 0.46657 0.36976 1.13224 0.85948 0.94816 0.88640 1.14727 1.31446 1.02147 0.32873 0.51658 0.24779 1.17425 0.81387 0.76502 0.19471 0.80303 0.94624 0.84719 0.06396 -0.49197 0.13708 1.17425 0.81401 0.76961 0.21936 0.81797 0.88627 0.90508 -0.07210 0.22155 0.04321 1.17427 0.81387 0.73527 0.67810 0.90085 0.84593 0.87820 0.10811 0.02400 0.22028 1.17427 0.81387 0.73527 0.67813 0.90082 0.84539 0.87860 0.10830 0.02331 0.22098 1.17428 0.81390 0.73393 0.66452 0.89613 0.84036 0.87709 0.01779 -0.07691 0.17481 1.17428 0.81390 0.73394 0.66451 0.89619 0.83990 0.87753 0.01774 -0.07689 0.17469 1.17429 0.81394 0.77224 0.26391 0.95564 0.85010 0.78797 0.01332 0.18886 0.01196 1.17428 0.81388 0.73154 0.70447 0.82270 0.93449 0.85574 0.01358 -0.05423 0.16746 1.17425 0.81402 0.75044 0.46166 0.94018 0.81859 0.90924 0.10556 0.24081 -0.02342 1.17427 0.81408 0.74791 0.52497 0.94283 0.80899 0.90535 0.15447 0.22934 0.00178 1.17428 0.81392 0.73644 0.67942 0.94402 0.87286 0.80072 -0.01974 0.24748 -0.05156 1.17431 0.81394 0.74165 0.64253 0.83742 0.86312 0.91247 -0.10829 0.24641 0.00276 0.51286 0.20138 0.50793 0.20530 0.48599 0.13401 2.4830 0.0064 -1.4702 2.8857 -173.7290 -167.2599 -168.7412 -0.0104 2.8977 0.0057 -3.8190 2.6501 1.1689 -0.0104 2.8977 0.0057 -86.1551 0.4946 -120.7432 -32.5727 0.1829 -41.3738 -15.1399 0.1999 -37.1057 -0.0720 -9140.6658 -2437.7264 -1992.6882 -0.9354 211.4610 -0.8548 -0.5237 137.8321 -1.0996 -1945.8454 -1945.9488 -761.3627 0.0274 63.2265 -0.0748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 424.29819999999984 AuxInfo=1/0/N:19,18,21,20,16,11,17,14,15,13,12,10,7,6,5,3,4,2,1,9,8/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;;s8;s8;s1s10;s2s10;s3s13;s4s12;s9s11;s5s14s15;s11;s16;s6s18;s7s19s20;s18;s19;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.509697 0.000000 6.418985 3.242725 0.000000 3.242724 6.419016 5.569871 0.000000 5.578901 5.578896 3.216152 3.216194 0.000000 6.099784 6.099587 7.708662 7.709052 8.392748 0.000000 7.299836 7.299203 9.823531 9.824168 10.859920 3.296590 0.000000 2.993803 2.993821 5.216797 5.216799 6.019579 5.282560 6.024300 0.000000 4.759634 4.758798 7.633367 7.633884 8.712538 6.028221 5.183157 2.710527 0.000000 2.764358 2.764367 4.103407 4.103426 4.622356 5.512103 6.924967 1.401004 4.109086 0.000000 3.557833 3.557445 6.014558 6.014864 6.914886 4.076411 4.602804 1.428870 2.452585 2.450625 0.000000 1.794541 4.088213 4.624962 2.783882 4.101175 5.937181 7.576866 2.437472 4.965594 1.414558 3.337662 0.000000 4.088209 1.794543 2.783865 4.624990 4.101172 5.937091 7.576594 2.437477 4.965234 1.414560 3.337476 2.448971 0.000000 4.624554 2.802493 1.794542 4.111072 2.786429 6.705161 8.732920 3.727327 6.338105 2.451003 4.625190 2.830424 1.412906 0.000000 2.802481 4.624581 4.111063 1.794547 2.786442 6.705301 8.733200 3.727333 6.338389 2.451017 4.625351 1.412909 2.830448 2.456159 0.000000 4.423998 4.423260 7.218136 7.218642 8.259306 4.635979 4.087413 2.376597 1.392243 3.682313 1.418872 4.545654 4.545333 5.902624 5.902889 0.000000 4.114829 4.114847 2.791138 2.791148 1.794709 7.056822 9.256347 4.225392 6.922275 2.827649 5.148278 2.447693 2.447706 1.416800 1.416799 6.474415 0.000000 3.939370 3.939197 5.991035 5.991298 6.780779 2.771497 4.123681 2.511579 3.737912 2.935807 1.401147 3.615478 3.615393 4.686384 4.686495 2.463448 5.137377 0.000000 5.422104 5.421293 8.237303 8.237929 9.322786 4.130795 2.769806 3.682807 2.418134 4.876805 2.434842 5.673280 5.672934 6.996542 6.996850 1.406929 7.571214 2.838569 0.000000 5.036703 5.036354 7.193864 7.194284 8.051511 1.809717 2.810998 3.770097 4.218726 4.344099 2.420466 4.964051 4.963893 6.013063 6.013242 2.826505 6.473058 1.412034 2.450495 0.000000 5.677689 5.677076 8.221920 8.222488 9.226735 2.818552 1.808567 4.217813 3.705689 5.135831 2.794473 5.840318 5.840052 7.038180 7.038441 2.436605 7.565517 2.446616 1.410384 1.410545 0.000000 3.810776 3.810918 5.286223 5.286300 5.880505 2.883199 4.984369 2.803673 4.630957 2.669906 2.181173 3.172147 3.172222 3.990637 3.990633 3.459065 4.340560 1.093222 3.931760 2.173427 3.435097 0.000000 6.243612 6.242660 9.185951 9.186674 10.338786 5.002143 2.903152 4.538636 2.639560 5.818925 3.424078 6.616661 6.616260 7.973119 7.973474 2.162325 8.570666 3.930845 1.092308 3.444686 2.183732 5.024050 0.000000 4.292109 4.291574 7.006134 7.006424 8.016452 6.430602 6.003966 2.183684 0.992949 3.509563 2.483766 4.359381 4.359143 5.688406 5.688582 1.964024 6.246799 3.879833 3.243424 4.652569 4.400030 4.599846 3.606469 0.000000 0.2662982 0.0956095 0.0889935 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= 255 255 255 255 255 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 12880 NPrTT= 61169 LenC2= 9779 LenP2D= 28837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.10D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 249 249 249 250 250 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -3828.27607038757 -3828.31819549154 -0.042125103968 -3828.43207716986 -0.113881678318 -3828.45500216838 -0.022924998521 -3828.49831218307 -0.043310014686 -3828.50122032848 -0.002908145408 -3828.50180947695 -0.000589148472 -3828.50182509354 -0.000015616595 -3828.50183183568 -0.000006742135 -3828.50183240957 -0.000000573895 -3828.50258417386 -0.000751764291 -3828.50258525498 -0.000001081117 -3828.50258519833 0.000000056651 -3828.50258528990 -0.000000091569 -3828.50258530002 -0.000000010123 -3828.50258530044 -0.000000000421 -3828.50258530066 -0.000000000222 -3828.50258530066 0.000000000004 -3828.50258530049 0.000000000171 -3828.50258530 19 3.818370437820e+03 -1.451317415906e+04 4.144838564636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679642. IVT= 243814 IEndB= 243814 NGot= 939524096 MDV= 250017527 LenX= 250017527 LenY= 249943102 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.76899328e-01 2.50361732e-03 -5.78428811e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 -0.012486060 -0.023139496 -0.006848926 -0.012504457 0.023210669 -0.006658379 0.011667830 0.022661957 0.006330352 0.011672133 -0.022748127 0.006144486 0.022536888 -0.000054288 0.012146106 0.002500896 -0.000172038 0.039653569 -0.031451082 -0.000094126 0.022324412 0.016006018 0.000181313 -0.043680574 -0.013497681 0.000097435 -0.020184765 -0.008061716 0.000247633 -0.006715212 -0.010624654 -0.000170711 0.044363452 0.007703615 0.001747336 0.002125794 0.007686251 -0.001957280 0.002059247 -0.002420499 -0.000218375 -0.002329145 -0.002304016 0.000259319 -0.002278741 -0.004178495 -0.000039554 0.003453209 -0.002878924 -0.000030022 -0.001232842 -0.005821374 -0.000006964 0.006929809 -0.002689108 0.000031653 -0.004716288 0.000063076 0.000076662 -0.019785561 0.012201529 0.000046769 -0.013955214 0.005400876 0.000001866 -0.001114317 -0.002397771 0.000012644 -0.002462768 0.013876723 0.000055723 -0.013567703 0.044363452 0.013429941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3828.52871935466 -3828.52874135873 -0.000022004069 -3828.52874099440 0.000000364330 -3828.52874165267 -0.000000658268 -3828.52874167885 -0.000000026179 -3828.52874168770 -0.000000008849 -3828.52874168801 -0.000000000315 -3828.52874168811 -0.000000000105 -3828.52874168826 -0.000000000146 -3828.52874169 9 3.816752107451e+03 -1.433926641746e+04 4.058912232164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679642. IVT= 243814 IEndB= 243814 NGot= 939524096 MDV= 250017527 LenX= 250017527 LenY= 249943102 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.01270 0.01728 0.00000 -0.03498 -0.02895 0.00000 0.02150 -0.00478 0.00000 0.01058 0.00019 -0.00094 0.02813 -0.00001 0.00330 -0.01676 0.02807 0.00001 0.00967 -0.04229 0.02024 -0.02408 0.00454 0.02792 -0.00726 -0.00594 0.00000 0.00461 -0.00079 0.00000 0.00180 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74386 1.22397 0.97531 1.00900 1.10066 0.91875 1.79835 1.78669 1.80179 0.22726 0.22836 0.22736 0.87219 0.72167 0.91139 0.82826 0.62327 0.92744 0.74386 1.22397 0.97531 1.00900 1.10066 0.91875 1.79835 1.78663 1.80186 0.22726 0.22837 0.22736 0.87218 0.72080 0.91227 0.82824 0.62219 0.92853 0.74386 1.22398 0.97519 1.00935 1.10034 0.91629 1.79896 1.78602 1.80192 0.22723 0.22843 0.22743 0.87983 0.71304 0.91225 0.83549 0.61225 0.93409 0.74386 1.22398 0.97519 1.00935 1.10034 0.91629 1.79895 1.78596 1.80198 0.22723 0.22844 0.22743 0.87981 0.71224 0.91308 0.83545 0.61122 0.93516 0.74386 1.22398 0.97518 1.00940 1.10040 0.91532 1.78285 1.80449 1.79955 0.22884 0.22660 0.22767 0.67084 0.95268 0.88152 0.56530 0.91701 0.89469 0.74384 1.22401 0.97485 1.00984 1.09310 0.92289 1.80376 1.80272 1.78082 0.22697 0.22771 0.22900 0.93938 0.91873 0.64459 0.94877 0.97217 0.54244 0.74384 1.22401 0.97480 1.00999 1.09299 0.92330 1.78518 1.80261 1.79951 0.22864 0.22771 0.22729 0.70063 0.91748 0.88523 0.61635 0.97095 0.87119 1.13222 0.85948 0.93257 0.91199 0.95547 1.35233 1.15300 0.17239 0.47510 0.39207 1.13229 0.85945 0.94920 0.89838 1.13034 1.31071 1.01685 0.32291 0.52000 0.27323 1.17433 0.81397 0.76365 0.23745 0.78940 0.92609 0.84423 0.04697 -0.41606 0.15691 1.17438 0.81402 0.76924 0.28368 0.76952 0.87973 0.90358 -0.07272 0.22536 -0.02941 1.17439 0.81392 0.73430 0.72020 0.88559 0.81991 0.86168 0.05875 0.02031 0.22841 1.17439 0.81392 0.73430 0.72018 0.88558 0.81952 0.86208 0.05876 0.01997 0.22876 1.17438 0.81395 0.73331 0.68155 0.88324 0.81980 0.86198 -0.01908 -0.06681 0.20406 1.17438 0.81395 0.73331 0.68155 0.88323 0.81947 0.86232 -0.01908 -0.06676 0.20405 1.17437 0.81398 0.77012 0.31193 0.94972 0.83563 0.77203 0.01981 0.19522 0.02174 1.17439 0.81394 0.73181 0.71666 0.79573 0.91729 0.84847 -0.00049 -0.07026 0.20047 1.17429 0.81409 0.74944 0.49212 0.93328 0.81254 0.90227 0.09131 0.23982 0.02633 1.17431 0.81411 0.74930 0.53168 0.93525 0.80255 0.90228 0.14574 0.23267 0.01113 1.17440 0.81398 0.73490 0.69655 0.92831 0.86435 0.76507 -0.05746 0.24775 -0.05783 1.17443 0.81399 0.73955 0.67355 0.79607 0.85063 0.90603 -0.10283 0.24636 -0.01956 0.50707 0.21117 0.50485 0.20740 0.47243 0.13927 Mulliken charges: 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 Cl Cl Cl Cl Cl Cl Cl O O C C C C C C C C C C C C H H H 0.074396 0.074406 0.074044 0.074049 0.079824 -0.005592 -0.001691 -0.336608 -0.413367 0.663065 0.282620 -0.317450 -0.317452 -0.086384 -0.086425 0.135442 -0.127997 -0.235470 -0.299011 -0.110021 -0.078198 0.281762 0.287754 0.388304 0.00000 1.01781566e+00 2.23904551e-03 -5.58189922e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5870 0.0057 -1.4188 2.9505 -176.1638 -168.4684 -169.8558 -0.0167 4.0467 0.0062 -4.6678 3.0276 1.6402 -0.0167 4.0467 0.0062 -79.2475 0.4193 -105.8444 -32.3906 0.1969 -45.9386 -14.3255 0.1699 -32.5768 -0.0767 -10541.5514 -2547.3422 -1908.6921 -1.6854 472.6915 -1.3384 -1.0160 337.6763 -1.7210 -2192.3050 -2168.2634 -770.8365 -0.1125 132.6009 -0.1790 0 -3828.5287417 6.563E-9 9.146E-5 -3.4704039,2.2509593,1.2194446,-0.0124436,3.0086561,0.0046344 C01 [X(C12H3Cl7O2)] 1.0178157 0.002239 -0.5581899 @ 0.000032893 0.000020340 -0.000007379 0.000033126 -0.000020631 -0.000008741 -0.000019826 -0.000059085 -0.000014367 -0.000020021 0.000059287 -0.000012736 -0.000057931 0.000000450 -0.000024278 -0.000024999 0.000001350 -0.000152351 0.000076801 0.000000618 -0.000043908 0.000175433 -0.000004177 -0.000107639 0.000029614 -0.000000771 0.000114143 -0.000071573 0.000002321 -0.000001468 -0.000171906 0.000001343 0.000247092 -0.000110776 -0.000085152 -0.000028584 -0.000110916 0.000085179 -0.000026967 0.000069032 0.000166945 0.000049297 0.000069325 -0.000167195 0.000048086 0.000024714 0.000000944 -0.000229142 0.000146933 -0.000000433 0.000081013 0.000093901 0.000000367 -0.000206803 0.000078317 -0.000000043 -0.000033913 0.000023122 -0.000001120 0.000314056 -0.000222253 -0.000000091 0.000024429 0.000008684 0.000000196 0.000039875 -0.000021870 -0.000000114 -0.000012644 -0.000029822 -0.000000530 -0.000007071 424.29819999999984 AuxInfo=1/0/N:19,18,21,20,16,11,17,14,15,13,12,10,7,6,5,3,4,2,1,9,8/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;;s8;s8;s1s10;s2s10;s3s13;s4s12;s9s11;s5s14s15;s11;s16;s6s18;s7s19s20;s18;s19;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000134713 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H3Cl7O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 424.29819999999984 0 1 AuxInfo=1/0/N:19,18,21,20,16,11,17,14,15,13,12,10,7,6,5,3,4,2,1,9,8/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;;s8;s8;s1s10;s2s10;s3s13;s4s12;s9s11;s5s14s15;s11;s16;s6s18;s7s19s20;s18;s19;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26433.inp" -scrdir="/scratch/" chk=000134713-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 000134713 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000347 0.000107 0.023698 0.006422 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.407182e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2635.0732957527 272 600 272 105 105 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 424.29819999999984 AuxInfo=1/0/N:19,18,21,20,16,11,17,14,15,13,12,10,7,6,5,3,4,2,1,9,8/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;;s8;s8;s1s10;s2s10;s3s13;s4s12;s9s11;s5s14s15;s11;s16;s6s18;s7s19s20;s18;s19;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.509698 0.000000 6.418985 3.242725 0.000000 3.242724 6.419016 5.569871 0.000000 5.578902 5.578896 3.216152 3.216195 0.000000 6.099784 6.099587 7.708661 7.709052 8.392748 0.000000 7.299836 7.299203 9.823530 9.824168 10.859920 3.296590 0.000000 2.993803 2.993821 5.216797 5.216799 6.019579 5.282560 6.024299 0.000000 4.759635 4.758798 7.633367 7.633884 8.712538 6.028221 5.183157 2.710527 0.000000 2.764358 2.764367 4.103407 4.103426 4.622357 5.512103 6.924967 1.401004 4.109086 0.000000 3.557833 3.557445 6.014557 6.014865 6.914887 4.076411 4.602804 1.428870 2.452585 2.450625 0.000000 1.794541 4.088214 4.624961 2.783881 4.101175 5.937181 7.576866 2.437472 4.965594 1.414558 3.337662 0.000000 4.088208 1.794544 2.783865 4.624990 4.101172 5.937091 7.576594 2.437477 4.965234 1.414560 3.337475 2.448971 0.000000 4.624554 2.802492 1.794541 4.111073 2.786429 6.705161 8.732920 3.727328 6.338105 2.451003 4.625189 2.830424 1.412905 0.000000 2.802480 4.624581 4.111063 1.794547 2.786443 6.705301 8.733199 3.727333 6.338389 2.451017 4.625350 1.412908 2.830447 2.456159 0.000000 4.423998 4.423260 7.218136 7.218643 8.259307 4.635980 4.087413 2.376597 1.392243 3.682313 1.418872 4.545655 4.545333 5.902623 5.902889 0.000000 4.114828 4.114847 2.791138 2.791148 1.794709 7.056821 9.256346 4.225392 6.922275 2.827649 5.148278 2.447693 2.447706 1.416801 1.416799 6.474414 0.000000 3.939370 3.939197 5.991034 5.991298 6.780779 2.771497 4.123681 2.511579 3.737912 2.935807 1.401147 3.615478 3.615392 4.686383 4.686494 2.463449 5.137377 0.000000 5.422105 5.421293 8.237303 8.237929 9.322786 4.130796 2.769807 3.682807 2.418134 4.876804 2.434842 5.673281 5.672934 6.996542 6.996849 1.406929 7.571213 2.838569 0.000000 5.036703 5.036354 7.193864 7.194284 8.051511 1.809718 2.810998 3.770096 4.218727 4.344099 2.420466 4.964051 4.963892 6.013063 6.013242 2.826505 6.473058 1.412034 2.450495 0.000000 5.677690 5.677076 8.221920 8.222488 9.226736 2.818553 1.808567 4.217813 3.705689 5.135831 2.794473 5.840319 5.840052 7.038180 7.038441 2.436605 7.565517 2.446617 1.410384 1.410545 0.000000 3.810776 3.810917 5.286222 5.286300 5.880504 2.883199 4.984369 2.803673 4.630958 2.669906 2.181173 3.172147 3.172221 3.990636 3.990632 3.459065 4.340559 1.093222 3.931761 2.173427 3.435097 0.000000 6.243612 6.242660 9.185951 9.186674 10.338786 5.002144 2.903151 4.538635 2.639561 5.818924 3.424078 6.616661 6.616260 7.973119 7.973474 2.162325 8.570666 3.930845 1.092307 3.444685 2.183731 5.024050 0.000000 4.292110 4.291575 7.006134 7.006424 8.016452 6.430603 6.003967 2.183684 0.992949 3.509562 2.483767 4.359381 4.359143 5.688405 5.688582 1.964024 6.246799 3.879834 3.243425 4.652569 4.400031 4.599846 3.606470 0.000000 C12H3Cl7O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 424.29819999999984 AuxInfo=1/0/N:19,18,21,20,16,11,17,14,15,13,12,10,7,6,5,3,4,2,1,9,8/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;;s8;s8;s1s10;s2s10;s3s13;s4s12;s9s11;s5s14s15;s11;s16;s6s18;s7s19s20;s18;s19;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.2662982 0.0956095 0.0889935 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= 12880 NPrTT= 61169 LenC2= 9779 LenP2D= 28837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.10D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 249 249 249 249 249 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -3828.32954274994 -3828.35809249478 -0.028549744840 -3828.45295658463 -0.094864089848 -3828.48183488946 -0.028878304827 -3828.52379464651 -0.041959757054 -3828.52734119307 -0.003546546558 -3828.52804678398 -0.000705590910 -3828.52806596307 -0.000019179090 -3828.52807551466 -0.000009551589 -3828.52807637096 -0.000000856304 -3828.52875171891 -0.000675347952 -3828.52875293255 -0.000001213634 -3828.52875285419 0.000000078362 -3828.52875298926 -0.000000135077 -3828.52875300283 -0.000000013571 -3828.52875300352 -0.000000000690 -3828.52875300361 -0.000000000090 -3828.52875300351 0.000000000104 -3828.52875300369 -0.000000000176 -3828.52875300 19 3.816751967492e+03 -1.433926596812e+04 4.058911951871e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680074. IVT= 244246 IEndB= 244246 NGot= 939524096 MDV= 250017095 LenX= 250017095 LenY= 249942670 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= 37128 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699443596. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.34D-14 1.33D-09 XBig12= 4.97D+02 1.07D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.34D-14 1.33D-09 XBig12= 9.52D+01 1.40D+00. 72 vectors produced by pass 2 Test12= 2.34D-14 1.33D-09 XBig12= 1.19D+00 2.47D-01. 72 vectors produced by pass 3 Test12= 2.34D-14 1.33D-09 XBig12= 3.59D-03 7.45D-03. 72 vectors produced by pass 4 Test12= 2.34D-14 1.33D-09 XBig12= 1.51D-06 1.76D-04. 39 vectors produced by pass 5 Test12= 2.34D-14 1.33D-09 XBig12= 3.62D-10 2.38D-06. 3 vectors produced by pass 6 Test12= 2.34D-14 1.33D-09 XBig12= 1.16D-13 5.20D-08. 3 vectors produced by pass 7 Test12= 2.34D-14 1.33D-09 XBig12= 5.44D-16 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 405 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.516 -0.008 187.351 21.457 0.000 166.614 462.024 -0.021 359.872 57.016 -0.003 341.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2253.900S 2017-07-12T18:04:27.000+02:00 -100.75182 -100.75182 -100.74999 -100.74998 -100.74998 -100.72001 -100.71830 -18.85763 -18.81596 -10.03966 -10.03077 -10.02976 -10.02970 -10.02768 -10.02767 -10.00724 -10.00128 -9.99127 -9.99093 -9.95086 -9.94075 -9.23048 -9.23047 -9.22878 -9.22876 -9.22872 -9.19889 -9.19720 -7.05711 -7.05711 -7.05543 -7.05542 -7.05542 -7.04234 -7.04233 -7.04138 -7.04138 -7.04062 -7.04060 -7.04060 -7.03962 -7.03961 -7.03960 -7.02513 -7.02344 -7.01071 -7.01027 -7.00908 -7.00852 -1.04349 -0.99628 -0.89936 -0.85992 -0.84828 -0.84278 -0.81888 -0.80688 -0.79110 -0.78975 -0.78106 -0.72555 -0.70651 -0.70258 -0.68089 -0.62623 -0.59881 -0.58824 -0.57675 -0.54099 -0.53066 -0.51603 -0.48755 -0.47099 -0.45340 -0.44439 -0.44433 -0.44127 -0.42790 -0.42088 -0.41990 -0.40346 -0.40289 -0.38051 -0.37822 -0.37680 -0.35920 -0.35085 -0.34291 -0.33233 -0.33004 -0.32621 -0.32536 -0.32112 -0.31232 -0.30686 -0.30319 -0.29943 -0.29234 -0.28554 -0.27581 -0.27372 -0.26000 -0.25659 -0.24095 -0.21334 -0.11910 -0.10432 -0.10257 -0.06950 -0.06219 -0.05540 -0.05478 -0.04847 -0.02120 0.00223 0.00366 0.01124 0.02857 0.07375 0.07887 0.10057 0.12462 0.14422 0.15696 0.16202 0.18000 0.18684 0.19299 0.19893 0.19939 0.22461 0.23446 0.25044 0.27645 0.28096 0.29002 0.29995 0.30256 0.30764 0.31082 0.31417 0.31985 0.32385 0.33402 0.33793 0.34291 0.35262 0.35336 0.35923 0.36310 0.37040 0.37587 0.37770 0.39278 0.39356 0.41637 0.42251 0.42816 0.44326 0.46660 0.46720 0.47527 0.48360 0.49393 0.50262 0.50355 0.50754 0.52183 0.54234 0.54698 0.57737 0.57893 0.60322 0.60775 0.62459 0.63691 0.63903 0.63986 0.64026 0.64770 0.65894 0.67258 0.68105 0.68602 0.69000 0.69398 0.70518 0.71085 0.72176 0.72804 0.73541 0.74973 0.76215 0.77282 0.80622 0.84031 0.84873 0.85889 0.88387 0.89497 0.90528 0.91717 0.93424 0.93504 0.95019 0.95200 0.97252 0.98756 1.00318 1.01009 1.06748 1.08293 1.11458 1.13036 1.15930 1.17384 1.20013 1.20774 1.26857 1.27898 1.38451 1.70285 1.76870 5.79379 5.80361 5.82370 5.82597 5.83357 5.84242 5.84511 5.84706 5.85040 5.85695 5.86704 5.86801 5.87381 5.87981 5.88314 5.88556 5.88692 5.90692 5.92212 5.94704 5.97509 8.60310 8.74072 8.78033 8.85857 8.89610 8.89985 8.93848 22.16714 22.22422 22.47334 22.48282 22.48447 22.55983 22.59090 22.60315 22.61449 22.65226 22.73286 22.74974 41.49612 41.52821 217.48418 217.63671 217.68557 217.77617 217.80924 217.82150 217.85406 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl Cl Cl Cl Cl O O C C C C C C C C C C C C H H H 0.074422 0.074423 0.074069 0.074069 0.079825 -0.005664 -0.001685 -0.336641 -0.413380 0.662941 0.282964 -0.317533 -0.317523 -0.086394 -0.086421 0.135529 -0.127940 -0.235639 -0.298992 -0.110107 -0.078134 0.281761 0.287746 0.388305 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl Cl Cl Cl O O C C C C C C C C C C C C 0.074422 0.074423 0.074069 0.074069 0.079825 -0.005664 -0.001685 -0.336641 -0.025075 0.662941 0.282964 -0.317533 -0.317523 -0.086394 -0.086421 0.135529 -0.127940 0.046122 -0.011245 -0.110107 -0.078134 0.00000 1.06170932e+00 -3.34686081e-05 -4.70011051e-01 2.78516295e+02 -7.85049270e-03 1.87350725e+02 2.14565091e+01 -4.47262857e-04 1.66613848e+02 -0.0017 -0.0015 0.0011 4.1190 5.5531 5.9433 10.3667 13.2716 27.5338 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3621 13.1326 27.5337 66.4215 67.5505 75.4580 88.0846 141.2969 150.4161 167.5977 184.3944 199.1289 200.6092 213.5850 217.4288 223.3032 254.4191 292.5803 314.4748 317.6171 319.4642 328.1887 355.3569 364.1054 368.4365 416.0300 433.6897 452.7847 456.9560 537.5844 592.5939 594.5434 606.2338 612.4436 637.2707 658.0813 660.7351 672.1554 727.6245 769.1015 799.5955 825.2714 834.2195 858.8512 889.8784 943.0727 1070.2980 1100.8839 1122.6276 1174.9842 1233.3336 1235.8117 1272.4803 1323.4301 1335.1293 1356.2792 1386.8994 1397.7514 1473.3173 1528.3731 1539.6142 1596.2272 1611.2382 3170.0189 3189.2619 3538.6766 21.9769 14.4033 23.9962 33.6924 25.6805 15.7499 29.6444 9.4763 11.9252 15.2553 27.2808 33.2412 28.3201 32.1475 19.8414 6.0318 9.2585 16.9377 18.0162 13.8251 14.1014 25.3351 27.9081 12.5829 16.9487 13.7342 2.6772 1.1528 8.6136 8.0123 7.7014 12.0838 9.9702 13.0458 10.3811 10.8942 8.4331 3.8770 11.4972 9.8026 8.2687 8.7998 1.5476 1.4159 10.5711 11.1775 9.7008 1.7510 7.4020 1.4097 2.7982 2.1743 5.1234 12.0360 12.0175 11.3628 9.1307 3.4225 4.0744 12.0002 11.6543 8.9296 7.3544 1.0924 1.0930 1.0652 0.0014 0.0015 0.0107 0.0876 0.0690 0.0528 0.1355 0.1115 0.1590 0.2525 0.5465 0.7766 0.6715 0.8641 0.5527 0.1772 0.3531 0.8543 1.0497 0.8217 0.8479 1.6078 2.0764 0.9828 1.3555 1.4006 0.2967 0.1392 1.0597 1.3643 1.5934 2.5166 2.1589 2.8830 2.4839 2.7797 2.1692 1.0320 3.5864 3.4163 3.1148 3.5312 0.6346 0.6153 4.9321 5.8572 6.5474 1.2503 5.4963 1.1467 2.5078 1.9565 4.8878 12.4204 12.6215 12.3150 10.3477 3.9396 5.2108 16.5158 16.2764 13.4051 11.2491 6.4678 6.5502 7.8590 0.0254 0.0150 0.0991 0.0000 0.0553 0.0215 0.0327 0.0051 1.5833 0.1787 0.0180 0.0133 0.0356 0.0035 0.8097 0.1076 3.2433 0.0317 0.0000 0.0072 0.8964 0.1116 0.2871 1.9553 0.1088 7.3093 28.4025 95.8447 4.7904 8.8431 10.6566 0.0161 1.6956 7.6696 18.8613 69.4950 24.1854 2.4872 41.6923 33.0449 49.3846 0.9736 1.3295 36.5655 17.7651 23.8219 1.8577 88.9187 169.1990 243.8755 55.3470 31.6915 49.6521 103.8532 58.4513 371.9207 48.2563 55.0137 306.7081 1.3382 1.8171 16.0012 8.6498 0.5444 1.2159 92.9629 17 17 17 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 -0.23 0.19 0.07 0.23 0.19 -0.07 0.25 -0.02 -0.10 -0.25 -0.02 0.10 0.00 -0.12 0.00 0.00 -0.02 0.00 0.00 -0.40 0.00 0.00 0.28 0.00 0.00 -0.07 0.00 0.00 0.18 0.00 0.00 0.11 0.00 -0.11 0.13 0.04 0.11 0.13 -0.04 0.11 0.04 -0.05 -0.11 0.04 0.05 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 -0.20 0.00 0.00 -0.03 0.00 0.00 -0.20 0.00 0.00 0.26 0.00 0.00 -0.33 0.00 0.00 0.04 0.00 -0.03 -0.02 0.15 0.03 -0.02 -0.15 0.04 0.03 -0.16 -0.04 0.03 0.16 0.00 0.05 0.00 0.00 -0.40 0.00 0.00 0.09 0.00 0.00 -0.03 0.00 0.00 0.39 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.07 0.02 0.00 -0.07 0.02 0.02 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