Gaussian 09 GINC-KIMIK2034 CBGUSER 000181441 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 337.39279999999985 0 1 AuxInfo=1/0/N:9,10,12,17,7,8,11,16,18,14,13,15,1,4,5,3,2,6/E:(1,2)(10,11)(16,17)/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:23ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s7;s7;s7;s1s8;s8;s2s10;s3s9;s6s13s14;s4s12;s11;s5s16s17;s9;s10;s12;s17;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11648.inp" -scrdir="/scratch/" chk=000181441.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000181441 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 14 16 17 17 11 13 14 16 18 15 23 8 9 10 11 12 14 19 13 20 17 16 21 15 15 18 18 22 1.7161 1.7139 1.7072 1.7109 1.7102 1.3592 0.9982 1.4778 1.4065 1.4015 1.4056 1.4023 1.3918 1.0931 1.3955 1.0926 1.3972 1.3972 1.0932 1.4063 1.4125 1.4023 1.3971 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 8 8 9 7 7 11 7 7 14 7 7 13 1 1 8 8 8 16 2 2 10 3 3 9 6 6 13 4 4 12 11 11 18 5 5 16 6 7 7 7 8 8 8 9 9 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 23 9 10 10 11 12 12 14 19 19 13 20 20 8 17 17 16 21 21 10 15 15 9 15 15 13 14 14 12 18 18 18 22 22 16 17 17 112.9636 119.6387 119.8345 120.5265 120.8462 120.2116 118.9422 119.7303 120.2361 120.0331 119.4579 120.519 120.0226 119.3699 118.7876 121.8425 119.6738 120.0934 120.2328 120.1148 119.1639 120.7212 120.7031 118.9399 120.3571 124.8471 115.946 119.2068 119.5723 119.8251 120.6026 118.485 120.849 120.666 119.966 119.5801 120.4539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 19 19 7 7 20 20 1 1 8 8 8 8 21 21 2 2 10 10 3 3 9 9 4 4 12 12 11 11 22 22 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 17 17 17 17 16 16 16 16 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 13 14 11 12 11 12 14 19 14 19 13 20 13 20 1 17 1 17 16 21 16 21 3 15 3 15 2 15 2 15 18 22 18 22 4 18 4 18 6 14 6 14 6 13 6 13 5 17 5 17 5 16 5 16 0.624 -179.4923 89.7711 -90.2037 -90.4302 89.595 179.6665 -0.5931 -0.1308 179.6096 -179.6599 0.582 0.137 -179.6211 0.0247 -179.9821 179.9998 -0.007 179.9943 0.0257 0.019 -179.9495 -179.9449 0.0953 0.3141 -179.6457 179.942 -0.1088 -0.2986 179.6505 179.9854 -0.0254 -0.0078 179.9814 179.9844 -0.0164 -0.0471 179.9521 -0.0963 -179.9765 179.9541 0.0739 0.0818 179.9725 -179.9577 -0.067 0.0003 -179.9995 -179.9989 0.0013 -179.9891 0.0107 0.0217 -179.9786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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 23 23 23 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= 9591 NPrTT= 46141 LenC2= 7733 LenP2D= 23833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.36D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01060 0.01725 0.01736 0.01977 0.02026 0.02043 0.02049 0.02065 0.02068 0.02081 0.02087 0.02090 0.02091 0.02092 0.02103 0.02114 0.02116 0.02125 0.02126 0.02231 0.14007 0.16000 0.16000 0.16003 0.16014 0.17060 0.23271 0.23555 0.23802 0.24201 0.24996 0.24998 0.25000 0.25000 0.25000 0.25000 0.25000 0.25025 0.25854 0.28609 0.34090 0.34451 0.34453 0.34457 0.34509 0.34630 0.34706 0.34933 0.35061 0.41155 0.41659 0.41846 0.41860 0.44581 0.44709 0.45178 0.45529 0.45930 0.46016 0.46465 0.48289 0.49045 0.54360 RFO step: Lambda=-1.58954662D-05. 1 2 3 0.00153425 0.00000222 0.00000000 0.00000140 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.43207 3.45715 3.41413 3.41765 3.41535 2.62308 1.88020 2.83323 2.67909 2.67633 2.67976 2.67904 2.65570 2.06695 2.65103 2.06624 2.66100 2.66266 2.06753 2.68037 2.67919 2.66856 2.66275 2.06576 1.92351 2.09922 2.10060 2.08329 2.14658 2.09027 2.04634 2.09989 2.09961 2.08368 2.07950 2.10636 2.09731 2.09641 2.05493 2.13185 2.12016 2.08054 2.08248 2.09671 2.04374 2.14274 2.09004 2.07342 2.11972 2.16054 2.08142 2.04123 2.07258 2.11831 2.09229 2.08252 2.10663 2.09404 2.12169 2.06828 2.09322 0.00611 -3.13656 1.56973 -1.56835 -1.58557 1.55954 3.12886 -0.01660 0.00084 3.13857 -3.12930 0.01725 -0.00129 -3.13793 0.00443 -3.13785 -3.14060 0.00031 3.13806 -0.00185 -0.00022 -3.14012 -3.14089 0.00058 0.00453 -3.13719 -3.14106 0.00037 -0.00440 3.13703 3.14059 -0.00097 -0.00034 3.14129 -3.14069 0.00016 -0.00079 3.14006 -0.00021 -3.14075 3.14154 0.00100 -0.00059 3.14000 3.14113 -0.00147 -0.00142 3.14065 3.14094 -0.00018 -3.14087 0.00027 0.00069 -3.14136 0.00000 0.00061 -0.00002 -0.00065 -0.00073 -0.00187 0.00000 -0.00033 -0.00009 0.00014 -0.00054 0.00028 -0.00020 -0.00013 -0.00052 -0.00011 -0.00008 -0.00010 -0.00013 -0.00004 -0.00033 -0.00071 0.00013 -0.00019 -0.00029 0.00006 -0.00009 0.00003 -0.00001 0.00009 -0.00008 -0.00014 0.00008 0.00006 -0.00029 0.00006 0.00023 -0.00038 -0.00012 0.00051 -0.00039 0.00017 0.00021 -0.00030 -0.00023 0.00053 -0.00020 -0.00014 0.00034 0.00048 -0.00001 -0.00047 -0.00005 -0.00028 0.00033 -0.00056 0.00023 0.00033 -0.00023 0.00003 0.00020 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00195 0.00309 0.00205 0.00146 0.00148 0.00000 0.00072 -0.00073 -0.00030 0.00033 -0.00051 0.00025 -0.00033 -0.00014 -0.00082 -0.00024 -0.00047 -0.00044 -0.00007 -0.00037 -0.00047 -0.00037 -0.00013 -0.00022 0.00047 -0.00011 -0.00009 0.00020 0.00023 0.00002 -0.00024 -0.00069 0.00040 0.00029 -0.00080 0.00035 0.00045 -0.00090 -0.00069 0.00159 -0.00099 0.00049 0.00050 -0.00050 -0.00109 0.00159 -0.00090 -0.00051 0.00142 0.00040 0.00132 -0.00172 -0.00088 0.00015 0.00074 -0.00169 0.00074 0.00094 0.00019 -0.00078 0.00060 -0.00029 -0.00017 -0.00003 -0.00010 0.00016 0.00009 -0.00029 -0.00024 -0.00048 -0.00043 0.00030 0.00020 0.00048 0.00038 0.00006 -0.00001 0.00013 0.00007 0.00003 -0.00001 -0.00004 -0.00008 0.00014 0.00020 0.00008 0.00014 -0.00023 -0.00021 -0.00013 -0.00011 -0.00010 -0.00008 -0.00004 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00007 -0.00006 0.00005 -0.00007 0.00002 0.00014 -0.00004 0.00008 -0.00002 0.00004 -0.00002 0.00004 0.00004 -0.00002 0.00002 -0.00004 -0.00036 0.00101 -0.00053 -0.00223 -0.00249 -0.00377 -0.00053 -0.00031 0.00012 0.00030 -0.00084 0.00071 -0.00007 -0.00033 -0.00060 -0.00019 0.00029 0.00021 -0.00039 0.00025 -0.00044 -0.00133 0.00058 -0.00050 -0.00261 0.00034 -0.00038 0.00003 -0.00005 0.00026 -0.00021 -0.00007 0.00010 -0.00004 -0.00083 -0.00018 0.00100 -0.00109 -0.00024 0.00133 -0.00099 0.00035 0.00064 -0.00098 -0.00046 0.00145 -0.00037 -0.00026 0.00063 0.00178 -0.00057 -0.00121 0.00023 -0.00114 0.00091 -0.00149 0.00045 0.00103 -0.00095 0.00050 0.00045 0.00015 -0.00043 0.00114 0.00095 0.00065 0.00046 0.00047 -0.00040 0.00097 0.00009 -0.00043 0.00042 -0.00092 -0.00007 -0.00039 -0.00013 -0.00020 0.00006 0.00015 0.00015 -0.00003 -0.00003 -0.00046 -0.00042 0.00041 0.00045 0.00025 0.00034 -0.00060 -0.00051 0.00019 0.00005 -0.00006 -0.00020 -0.00004 0.00001 -0.00004 0.00001 -0.00027 0.00029 -0.00036 0.00020 0.00041 -0.00013 0.00037 -0.00017 0.00028 0.00004 0.00023 -0.00001 -0.00020 0.00004 -0.00006 0.00018 0.00159 0.00409 0.00152 -0.00077 -0.00102 -0.00378 0.00019 -0.00104 -0.00018 0.00063 -0.00135 0.00096 -0.00040 -0.00048 -0.00141 -0.00043 -0.00018 -0.00023 -0.00046 -0.00012 -0.00090 -0.00170 0.00045 -0.00073 -0.00215 0.00023 -0.00047 0.00023 0.00018 0.00028 -0.00046 -0.00076 0.00050 0.00025 -0.00163 0.00017 0.00145 -0.00198 -0.00093 0.00292 -0.00198 0.00084 0.00114 -0.00148 -0.00156 0.00304 -0.00127 -0.00077 0.00205 0.00219 0.00075 -0.00293 -0.00066 -0.00099 0.00164 -0.00317 0.00120 0.00197 -0.00076 -0.00029 0.00105 -0.00014 -0.00059 0.00111 0.00085 0.00081 0.00055 0.00018 -0.00064 0.00049 -0.00033 -0.00014 0.00062 -0.00044 0.00032 -0.00033 -0.00013 -0.00007 0.00013 0.00018 0.00014 -0.00007 -0.00011 -0.00032 -0.00022 0.00049 0.00059 0.00002 0.00013 -0.00073 -0.00062 0.00009 -0.00002 -0.00010 -0.00022 -0.00005 0.00000 -0.00001 0.00003 -0.00021 0.00023 -0.00031 0.00013 0.00043 0.00001 0.00033 -0.00008 0.00026 0.00008 0.00021 0.00003 -0.00016 0.00002 -0.00004 0.00013 3.43366 3.46124 3.41565 3.41689 3.41433 2.61930 1.88039 2.83219 2.67891 2.67696 2.67841 2.68000 2.65530 2.06647 2.64962 2.06581 2.66082 2.66244 2.06707 2.68026 2.67829 2.66686 2.66320 2.06503 1.92136 2.09945 2.10014 2.08352 2.14676 2.09054 2.04588 2.09914 2.10011 2.08393 2.07788 2.10653 2.09876 2.09442 2.05400 2.13476 2.11818 2.08138 2.08362 2.09523 2.04218 2.14577 2.08877 2.07265 2.12177 2.16272 2.08217 2.03830 2.07193 2.11733 2.09393 2.07935 2.10782 2.09601 2.12093 2.06799 2.09426 0.00597 -3.13715 1.57084 -1.56750 -1.58476 1.56008 3.12904 -0.01724 0.00132 3.13823 -3.12944 0.01786 -0.00173 -3.13761 0.00410 -3.13798 -3.14067 0.00044 3.13823 -0.00171 -0.00029 -3.14023 -3.14120 0.00036 0.00503 -3.13659 -3.14104 0.00050 -0.00513 3.13641 3.14068 -0.00099 -0.00044 3.14107 -3.14074 0.00016 -0.00080 3.14009 -0.00042 -3.14052 3.14123 0.00113 -0.00016 3.14002 3.14146 -0.00155 -0.00116 3.14073 3.14115 -0.00015 -3.14102 0.00029 0.00065 -3.14123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001866 0.000281 0.005378 0.001535 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.504104e-05 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 1 2 3 4 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 14 16 17 17 11 13 14 16 18 15 23 8 9 10 11 12 14 19 13 20 17 16 21 15 15 18 18 22 1.8162 1.8294 1.8067 1.8085 1.8073 1.3881 0.995 1.4993 1.4177 1.4163 1.4181 1.4177 1.4053 1.0938 1.4029 1.0934 1.4081 1.409 1.0941 1.4184 1.4178 1.4121 1.4091 1.0932 -DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0019|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 15 8 8 9 7 7 11 7 7 14 7 7 13 1 1 8 8 8 16 2 2 10 3 3 9 6 6 13 4 4 12 11 11 18 5 5 16 6 7 7 7 8 8 8 9 9 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 23 9 10 10 11 12 12 14 19 19 13 20 20 8 17 17 16 21 21 10 15 15 9 15 15 13 14 14 12 18 18 18 22 22 16 17 17 110.2089 120.2763 120.3556 119.3636 122.9899 119.7634 117.2464 120.3151 120.2985 119.386 119.1469 120.6855 120.167 120.1154 117.7387 122.1459 121.4763 119.2061 119.3176 120.1327 117.0975 122.7697 119.7507 118.7983 121.451 123.7896 119.2566 116.9537 118.7503 121.3705 119.8792 119.3197 120.7008 119.9796 121.5639 118.5036 119.9325 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-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 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 23 23 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 19 19 7 7 20 20 1 1 8 8 8 8 21 21 2 2 10 10 3 3 9 9 4 4 12 12 11 11 22 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 17 17 17 17 16 16 16 16 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 13 14 11 12 11 12 14 19 14 19 13 20 13 20 1 17 1 17 16 21 16 21 3 15 3 15 2 15 2 15 18 22 18 22 4 18 4 18 6 14 6 14 6 13 6 13 5 17 5 17 5 16 5 0.35 -179.7116 89.9388 -89.8596 -90.8466 89.3549 179.2702 -0.951 0.0479 179.8267 -179.2957 0.9883 -0.074 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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 0 337.39279999999985 AuxInfo=1/0/N:9,10,12,17,7,8,11,16,18,14,13,15,1,4,5,3,2,6/E:(1,2)(10,11)(16,17)/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:23ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s7;s7;s7;s1s8;s8;s2s10;s3s9;s6s13s14;s4s12;s11;s5s16s17;s9;s10;s12;s17;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.760651 0.000000 5.747408 5.377451 0.000000 6.201251 8.306830 8.314694 0.000000 5.366796 9.349273 9.346449 3.107399 0.000000 6.138586 3.042060 2.846247 8.999578 10.152049 0.000000 3.013521 3.997031 3.999992 5.184497 5.993309 4.159677 0.000000 2.699422 5.188018 5.188693 3.992928 4.515520 5.637050 1.477794 0.000000 3.592690 4.516028 2.697798 5.920847 6.799537 3.635726 1.406537 2.493602 0.000000 3.601389 2.699067 4.515683 5.914903 6.800235 3.707473 1.401458 2.491717 2.438221 0.000000 1.716137 5.946516 5.940102 4.485120 3.978472 6.474724 2.507910 1.405585 3.363717 3.367697 0.000000 3.996759 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74382 1.22404 0.97456 1.00942 1.09015 0.92569 1.79800 1.78936 1.80154 0.22706 0.22780 0.22733 0.87022 0.76011 0.90877 0.81432 0.64171 0.93272 0.74381 1.22404 0.97448 1.00966 1.08736 0.93203 1.79816 1.80206 1.78876 0.22711 0.22746 0.22788 0.87116 0.91406 0.75171 0.83139 0.94289 0.64094 0.74382 1.22404 0.97449 1.00954 1.09283 0.91665 1.79892 1.80178 1.78815 0.22692 0.22745 0.22795 0.88284 0.91068 0.74452 0.82799 0.93912 0.61654 0.74382 1.22404 0.97452 1.00954 1.09151 0.91835 1.79799 1.78925 1.80167 0.22703 0.22788 0.22746 0.87068 0.75830 0.90931 0.80690 0.63761 0.93774 0.74382 1.22403 0.97453 1.00958 1.09199 0.91716 1.78259 1.80398 1.80229 0.22830 0.22664 0.22739 0.67470 0.94607 0.91741 0.49811 0.92756 0.94907 1.13226 0.85947 0.94793 0.88699 1.01648 1.29840 1.15942 0.24190 0.50364 0.34518 1.17427 0.81390 0.74748 0.42861 0.90299 0.81599 0.91487 -0.15357 0.22077 -0.19430 1.17429 0.81380 0.75217 0.38914 0.92008 0.90364 0.80316 -0.13069 -0.28283 0.20546 1.17434 0.81394 0.75003 0.52835 0.90669 0.78833 0.93701 0.05970 0.21643 0.19406 1.17433 0.81396 0.74923 0.52954 0.90180 0.79286 0.93991 0.06416 0.21682 0.19532 1.17434 0.81379 0.74451 0.69215 0.91530 0.84698 0.84441 0.09329 0.01570 0.25400 1.17435 0.81394 0.75181 0.52788 0.90440 0.94183 0.78301 0.03192 0.20693 0.21750 1.17425 0.81396 0.73894 0.64569 0.92898 0.88717 0.81827 0.09205 0.26450 -0.05878 1.17428 0.81393 0.74347 0.64878 0.93168 0.86509 0.82990 0.07741 0.25010 -0.04829 1.17432 0.81391 0.77055 0.23009 0.78196 0.84983 0.94100 0.01013 0.15482 -0.20812 1.17431 0.81390 0.74491 0.61910 0.92120 0.83950 0.85758 0.02076 -0.09297 0.23375 1.17432 0.81400 0.74922 0.50415 0.90721 0.93243 0.79679 -0.00806 0.11388 0.20429 1.17432 0.81391 0.74559 0.63748 0.81033 0.94685 0.85776 -0.05632 -0.03754 0.23379 0.51101 0.21654 0.51116 0.21810 0.50972 0.20865 0.50733 0.21114 0.47007 0.15959 0.4620 -0.2883 -1.5263 1.6205 -139.9269 -136.6732 -136.8334 -6.0768 -7.5871 0.5199 -2.1158 1.1380 0.9778 -6.0768 -7.5871 0.5199 120.4414 -1.0848 4.4721 14.0965 7.6252 -48.4892 17.8735 -0.3531 1.3677 3.4528 -8337.2668 -1381.5939 -1424.5248 -231.3483 -193.1788 -112.6424 -18.9123 43.1263 4.1314 -1627.6564 -1670.7068 -482.3628 4.9121 15.2437 -32.9691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.39279999999985 AuxInfo=1/0/N:9,10,12,17,7,8,11,16,18,14,13,15,1,4,5,3,2,6/E:(1,2)(10,11)(16,17)/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:23ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s7;s7;s7;s1s8;s8;s2s10;s3s9;s6s13s14;s4s12;s11;s5s16s17;s9;s10;s12;s17;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.015099 0.000000 5.979467 5.549463 0.000000 6.427343 8.483645 8.452763 0.000000 5.519584 9.634412 9.586501 3.299658 0.000000 6.372710 3.060771 2.989738 9.133498 10.406159 0.000000 3.161253 4.124791 4.111273 5.288852 6.158942 4.248272 0.000000 2.809597 5.335413 5.309659 4.114065 4.659796 5.747339 1.499282 0.000000 3.753099 4.623911 2.785480 6.024059 6.979549 3.716598 1.417711 2.530025 0.000000 3.762866 2.809208 4.628276 6.021453 6.984532 3.760917 1.416251 2.529774 2.446376 0.000000 1.816172 6.137173 6.099759 4.611397 4.086313 6.635071 2.563988 1.418068 3.439169 3.445889 0.000000 4.109442 6.065910 6.041517 2.776253 4.122034 6.558902 2.523484 1.417687 3.394087 3.390195 2.421059 0.000000 4.712953 1.829443 4.086483 7.246509 8.364123 2.475579 2.430875 3.809009 2.794711 1.402866 4.709937 4.641121 0.000000 4.715265 4.091840 1.806680 7.255820 8.367002 2.420823 2.448711 3.821131 1.405337 2.821600 4.715370 4.654003 2.417624 0.000000 5.161815 2.778966 2.782445 7.832164 9.019117 1.388072 2.860718 4.359927 2.462565 2.476671 5.274976 5.203825 1.418392 1.417767 0.000000 4.618948 7.331859 7.298123 1.808544 2.816460 7.954455 3.829160 2.466009 4.670867 4.670458 2.803240 1.409021 5.984038 5.992818 6.590064 0.000000 2.768029 7.393324 7.348652 4.121926 2.771727 8.019478 3.860537 2.473604 4.707385 4.714815 1.408139 2.817173 6.040469 6.043408 6.648965 2.442407 0.000000 4.087412 7.918731 7.876034 2.814952 1.807324 8.598910 4.351774 2.852792 5.210274 5.214491 2.431366 2.441710 6.580018 6.584840 7.211821 1.412141 1.409067 0.000000 3.899787 5.717495 2.904538 5.861156 6.695892 4.583118 2.184239 2.747917 1.093781 3.441433 3.479734 3.456369 3.888425 2.163294 3.445071 4.552293 4.573779 5.021790 0.000000 3.921150 2.940525 5.721582 5.863651 6.713126 4.642420 2.186737 2.754760 3.443869 1.093406 3.498685 3.456991 2.169150 3.914905 3.459712 4.559414 4.595030 5.037638 4.355797 0.000000 4.980944 5.852939 5.838191 2.884642 4.982442 6.258047 2.718002 2.172688 3.425177 3.416949 3.416641 1.094089 4.484711 4.500852 4.981488 2.166115 3.911222 3.429071 3.576714 3.568862 0.000000 2.889725 8.115265 8.065769 4.987296 2.889854 8.765557 4.741809 3.461914 5.527670 5.537438 2.179368 3.910326 6.822931 6.823090 7.424195 3.433232 1.093153 2.172516 5.354360 5.379510 5.004374 0.000000 6.769075 2.461073 3.984280 9.532597 10.820218 0.994958 4.704786 6.185307 4.428218 3.929425 7.060515 6.983792 2.532502 3.254319 1.967448 8.372872 8.438972 9.019367 5.381570 4.635774 6.669380 9.175239 0.000000 0.4081276 0.1138794 0.1137461 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= 209 209 211 213 214 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 9591 NPrTT= 46141 LenC2= 7634 LenP2D= 23479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.13D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 209 209 209 209 209 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2834.32912997183 -2834.33395750016 -0.004827528329 -2834.53550308206 -0.201545581901 -2834.53990244894 -0.004399366880 -2834.63725746804 -0.097355019107 -2834.63937025043 -0.002112782390 -2834.64001718057 -0.000646930138 -2834.64005194944 -0.000034768870 -2834.64005500603 -0.000003056585 -2834.64014077592 -0.000085769890 -2834.64014102887 -0.000000252958 -2834.64014074227 0.000000286600 -2834.64014116959 -0.000000427315 -2834.64014117930 -0.000000009711 -2834.64014117994 -0.000000000641 -2834.64014118002 -0.000000000083 -2834.64014118008 -0.000000000059 -2834.64014118 17 2.826956339966e+03 -1.037115833532e+04 2.879327408886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206031. IVT= 180056 IEndB= 180056 NGot= 939524096 MDV= 586481146 LenX= 586481146 LenY= 586427805 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.81758396e-01 -1.13438907e-01 -6.00473526e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.024065398 0.041407558 -0.008650110 0.028308428 -0.010702310 -0.043307268 0.023894549 0.007384913 0.041550505 -0.023884105 -0.042930191 0.008933344 -0.048842544 0.006460908 -0.001001259 0.029640705 -0.003028023 -0.006878064 -0.001711535 -0.001793633 0.001511636 0.002518709 -0.001988714 0.000064306 -0.005855712 0.000522601 0.003088783 -0.003594446 -0.001305681 -0.004439669 -0.017911720 -0.024037784 0.005089888 0.002172979 -0.001227332 0.000206636 -0.021832073 0.008285407 0.032856873 -0.018167179 -0.005407187 -0.031074100 -0.009338729 0.001350754 0.004195267 0.017349601 0.021331015 -0.004448729 -0.001567630 0.004142422 -0.000799935 0.029595069 0.001123553 -0.000414684 -0.000006580 0.000020705 0.000497680 -0.000525679 -0.000148605 -0.000534758 -0.000012802 -0.000032850 0.000010866 -0.000356166 -0.000298129 0.000055279 -0.003938536 0.000870603 0.003487512 0.048842544 0.016661937 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2834.66626927348 -2834.66636244643 -0.000093172950 -2834.66634019633 0.000022250100 -2834.66637508529 -0.000034888959 -2834.66637583703 -0.000000751740 -2834.66637599357 -0.000000156546 -2834.66637601189 -0.000000018319 -2834.66637601282 -0.000000000926 -2834.66637601299 -0.000000000167 -2834.66637601304 -0.000000000050 -2834.66637601303 0.000000000006 -2834.66637601 11 2.825621472350e+03 -1.027383516967e+04 2.831290655692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206031. IVT= 180056 IEndB= 180056 NGot= 939524096 MDV= 586481146 LenX= 586481146 LenY= 586427805 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= 26565 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 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 O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.740747 -100.730161 -100.728603 -100.727077 -100.718075 -18.822932 -10.012701 -10.004580 -10.001198 -9.999830 -9.996055 -9.989593 -9.965727 -9.956711 -9.954989 -9.954486 -9.947549 -9.944099 -9.219558 -9.209000 -9.207454 -9.205972 -9.196874 -7.045159 -7.035250 -7.033688 -7.031951 -7.031893 -7.031117 -7.023144 -7.020927 -7.020256 -7.019370 -7.018734 -7.018048 -7.017374 -7.008840 -7.008078 -1.007541 -0.862740 -0.843135 -0.823611 -0.815243 -0.801492 -0.782597 -0.767674 -0.729228 -0.698587 -0.692373 -0.677803 -0.608261 -0.591676 -0.582309 -0.550770 -0.529299 -0.493224 -0.478844 -0.475723 -0.454070 -0.434914 -0.428809 -0.417691 -0.413681 -0.407188 -0.401136 -0.397435 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22400 0.97491 1.00977 1.09221 0.92966 1.79820 1.78738 1.80168 0.22742 0.22843 0.22763 0.86805 0.72869 0.90683 0.85316 0.66143 0.95059 0.74384 1.22400 0.97487 1.00999 1.08916 0.93630 1.79711 1.80209 1.78804 0.22758 0.22778 0.22850 0.85287 0.91052 0.73525 0.84961 0.96108 0.68707 0.74384 1.22400 0.97484 1.00992 1.09410 0.92322 1.79864 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0.07009 0.26183 -0.06111 1.17441 0.81396 0.73889 0.68988 0.91111 0.85529 0.79335 0.06002 0.24636 -0.05150 1.17437 0.81395 0.76936 0.27240 0.78172 0.84008 0.92943 0.01743 0.16116 -0.22041 1.17444 0.81395 0.74056 0.66630 0.90245 0.80690 0.84198 0.00099 -0.09300 0.23086 1.17435 0.81403 0.75193 0.51222 0.90180 0.93215 0.79125 -0.01586 0.11172 0.20891 1.17445 0.81395 0.74132 0.68735 0.77315 0.93122 0.84309 -0.04094 -0.06376 0.23091 0.50923 0.21598 0.50909 0.21646 0.50816 0.20949 0.50544 0.20760 0.47256 0.15932 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 Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H H H -0.013911 -0.045663 -0.000886 0.004458 0.012503 -0.384309 0.319627 0.411900 -0.365408 -0.380390 -0.335853 -0.340349 -0.238450 -0.231756 0.460501 -0.085422 -0.182502 -0.090756 0.274789 0.274444 0.282348 0.286962 0.368122 0.00000 2.47851597e-02 -1.16528379e-01 -5.95154847e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0630 -0.2962 -1.5127 1.5427 -144.7704 -137.9843 -138.1387 -6.5179 -7.4426 0.6225 -4.4727 2.3135 2.1591 -6.5179 -7.4426 0.6225 109.3643 -1.4662 2.6336 14.3720 11.2818 -50.2309 17.0207 -0.0782 0.8886 3.7386 -8847.1009 -1502.8054 -1503.1341 -235.8241 -196.5711 -98.1042 -15.8930 44.0737 10.1580 -1713.5838 -1757.5818 -517.7287 8.1006 14.0787 -29.0014 0 -2834.666376 3.236E-9 5.605E-4 -3.3253065,1.7200576,1.6052489,-4.8458845,-5.5334112,0.462793 C01 [X(C12H5Cl5O1)] 0.0247852 -0.1165284 -0.5951548 @ 0.000067110 -0.000035647 0.000005992 0.000296676 -0.000137005 -0.000510073 -0.000025950 0.000005930 -0.000007149 0.000276036 0.000584760 -0.000123815 0.000723025 -0.000116685 0.000018342 -0.001726609 0.000173989 0.000266416 -0.000128150 0.000118301 0.000276781 0.000403355 0.000877695 -0.000213391 0.000007577 0.000022328 0.000351477 0.000461004 -0.000242712 -0.000811150 -0.000218989 -0.001120992 0.000206977 -0.000094785 -0.000782848 0.000167610 -0.001336670 0.000390057 0.001353453 -0.000301533 -0.000129419 -0.000726285 0.002514838 -0.000169948 -0.000100010 -0.000442132 0.000415186 -0.000078650 -0.000303858 0.000976730 -0.000205900 -0.000176648 -0.000842784 0.000160982 0.000073096 -0.000005621 -0.000107847 -0.000016324 0.000046471 0.000127462 -0.000042932 0.000123358 -0.000022507 0.000135681 -0.000144079 0.000025178 -0.000143818 -0.000007064 -0.000053895 337.39279999999985 AuxInfo=1/0/N:9,10,12,17,7,8,11,16,18,14,13,15,1,4,5,3,2,6/E:(1,2)(10,11)(16,17)/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:23ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s7;s7;s7;s1s8;s8;s2s10;s3s9;s6s13s14;s4s12;s11;s5s16s17;s9;s10;s12;s17;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000181441 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H5Cl5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 337.39279999999985 0 1 AuxInfo=1/0/N:9,10,12,17,7,8,11,16,18,14,13,15,1,4,5,3,2,6/E:(1,2)(10,11)(16,17)/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:23ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s7;s7;s7;s1s8;s8;s2s10;s3s9;s6s13s14;s4s12;s11;s5s16s17;s9;s10;s12;s17;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3196.inp" -scrdir="/scratch/" chk=000181441-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 000181441 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.002530 0.000567 0.034614 0.012145 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.354044e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1782.2566416929 230 512 230 85 85 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 23 23 23 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 0 337.39279999999985 AuxInfo=1/0/N:9,10,12,17,7,8,11,16,18,14,13,15,1,4,5,3,2,6/E:(1,2)(10,11)(16,17)/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:23ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s7;s7;s7;s1s8;s8;s2s10;s3s9;s6s13s14;s4s12;s11;s5s16s17;s9;s10;s12;s17;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.015099 0.000000 5.979467 5.549463 0.000000 6.427343 8.483646 8.452763 0.000000 5.519584 9.634413 9.586502 3.299658 0.000000 6.372709 3.060771 2.989737 9.133498 10.406160 0.000000 3.161253 4.124791 4.111272 5.288852 6.158943 4.248272 0.000000 2.809597 5.335413 5.309659 4.114066 4.659796 5.747339 1.499282 0.000000 3.753099 4.623912 2.785480 6.024060 6.979549 3.716598 1.417711 2.530024 0.000000 3.762866 2.809208 4.628276 6.021453 6.984532 3.760917 1.416251 2.529773 2.446376 0.000000 1.816172 6.137173 6.099759 4.611397 4.086313 6.635071 2.563987 1.418068 3.439168 3.445889 0.000000 4.109443 6.065911 6.041518 2.776253 4.122034 6.558902 2.523485 1.417688 3.394087 3.390195 2.421059 0.000000 4.712953 1.829442 4.086482 7.246509 8.364123 2.475579 2.430875 3.809009 2.794711 1.402867 4.709937 4.641121 0.000000 4.715265 4.091840 1.806679 7.255820 8.367002 2.420823 2.448711 3.821131 1.405337 2.821600 4.715370 4.654004 2.417624 0.000000 5.161815 2.778966 2.782445 7.832164 9.019118 1.388072 2.860717 4.359926 2.462565 2.476671 5.274976 5.203825 1.418391 1.417768 0.000000 4.618948 7.331860 7.298123 1.808544 2.816461 7.954455 3.829161 2.466009 4.670866 4.670458 2.803240 1.409021 5.984038 5.992818 6.590064 0.000000 2.768029 7.393324 7.348652 4.121927 2.771728 8.019477 3.860537 2.473603 4.707384 4.714814 1.408139 2.817173 6.040469 6.043408 6.648965 2.442407 0.000000 4.087413 7.918731 7.876034 2.814952 1.807324 8.598910 4.351774 2.852791 5.210273 5.214491 2.431366 2.441710 6.580019 6.584840 7.211820 1.412140 1.409068 0.000000 3.899787 5.717495 2.904538 5.861156 6.695892 4.583117 2.184238 2.747917 1.093781 3.441433 3.479734 3.456369 3.888425 2.163294 3.445070 4.552293 4.573779 5.021790 0.000000 3.921150 2.940525 5.721582 5.863652 6.713127 4.642420 2.186737 2.754760 3.443869 1.093406 3.498685 3.456992 2.169150 3.914905 3.459712 4.559414 4.595030 5.037639 4.355797 0.000000 4.980944 5.852940 5.838191 2.884642 4.982442 6.258048 2.718003 2.172688 3.425177 3.416950 3.416641 1.094089 4.484712 4.500852 4.981489 2.166115 3.911222 3.429070 3.576714 3.568863 0.000000 2.889725 8.115265 8.065769 4.987297 2.889855 8.765557 4.741809 3.461914 5.527670 5.537438 2.179368 3.910326 6.822932 6.823091 7.424195 3.433232 1.093153 2.172517 5.354360 5.379510 5.004374 0.000000 6.769075 2.461073 3.984279 9.532597 10.820218 0.994958 4.704785 6.185307 4.428218 3.929426 7.060515 6.983793 2.532502 3.254319 1.967448 8.372872 8.438972 9.019366 5.381569 4.635774 6.669381 9.175239 0.000000 C12H5Cl5O 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 0 337.39279999999985 AuxInfo=1/0/N:9,10,12,17,7,8,11,16,18,14,13,15,1,4,5,3,2,6/E:(1,2)(10,11)(16,17)/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:23ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s7;s7;s7;s1s8;s8;s2s10;s3s9;s6s13s14;s4s12;s11;s5s16s17;s9;s10;s12;s17;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.4081276 0.1138794 0.1137461 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= 9591 NPrTT= 46141 LenC2= 7634 LenP2D= 23479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.13D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 209 209 209 209 209 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2834.39529546129 -2834.38373505011 0.011560411178 -2834.56800258584 -0.184267535731 -2834.56291568956 0.005086896288 -2834.66351240813 -0.100596718574 -2834.66560035403 -0.002087945902 -2834.66632910873 -0.000728754702 -2834.66636006374 -0.000030955006 -2834.66636438499 -0.000004321252 -2834.66638234951 -0.000017964514 -2834.66638238038 -0.000000030877 -2834.66638228541 0.000000094977 -2834.66638272595 -0.000000440544 -2834.66638273992 -0.000000013973 -2834.66638274091 -0.000000000988 -2834.66638274097 -0.000000000062 -2834.66638274099 -0.000000000022 -2834.66638274107 -0.000000000073 -2834.66638274 18 2.825621332375e+03 -1.027383495854e+04 2.831290601727e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206399. IVT= 180424 IEndB= 180424 NGot= 939524096 MDV= 586480778 LenX= 586480778 LenY= 586427437 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= 26565 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359033277. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.71D-14 1.39D-09 XBig12= 5.09D+02 9.46D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.71D-14 1.39D-09 XBig12= 8.49D+01 1.23D+00. 69 vectors produced by pass 2 Test12= 1.71D-14 1.39D-09 XBig12= 6.15D-01 1.39D-01. 69 vectors produced by pass 3 Test12= 1.71D-14 1.39D-09 XBig12= 2.13D-03 5.06D-03. 68 vectors produced by pass 4 Test12= 1.71D-14 1.39D-09 XBig12= 4.56D-07 6.51D-05. 21 vectors produced by pass 5 Test12= 1.71D-14 1.39D-09 XBig12= 9.55D-11 1.48D-06. 3 vectors produced by pass 6 Test12= 1.71D-14 1.39D-09 XBig12= 3.69D-14 3.23D-08. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 368 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.329 5.962 145.033 6.898 -1.330 143.897 463.211 16.296 275.086 12.623 -2.225 273.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1566.400S Mon Oct 2 15:25:33 2017 -100.74075 -100.73016 -100.72861 -100.72708 -100.71807 -18.82293 -10.01270 -10.00458 -10.00120 -9.99983 -9.99606 -9.98960 -9.96573 -9.95671 -9.95500 -9.95448 -9.94756 -9.94410 -9.21956 -9.20900 -9.20746 -9.20597 -9.19687 -7.04516 -7.03525 -7.03369 -7.03195 -7.03190 -7.03112 -7.02314 -7.02092 -7.02025 -7.01937 -7.01874 -7.01805 -7.01738 -7.00884 -7.00808 -1.00754 -0.86274 -0.84314 -0.82361 -0.81524 -0.80149 -0.78260 -0.76767 -0.72923 -0.69859 -0.69237 -0.67780 -0.60826 -0.59167 -0.58231 -0.55077 -0.52930 -0.49322 -0.47884 -0.47572 -0.45407 -0.43491 -0.42881 -0.41769 -0.41368 -0.40719 -0.40113 -0.39743 -0.37119 -0.36900 -0.36124 -0.34315 -0.33612 -0.33554 -0.32763 -0.31987 -0.30992 -0.30304 -0.29725 -0.29098 -0.28877 -0.28263 -0.27893 -0.25670 -0.24330 -0.23846 -0.22547 -0.08581 -0.07940 -0.07050 -0.06832 -0.06368 -0.06081 -0.03418 -0.01052 0.00245 0.03127 0.05513 0.06599 0.08773 0.10974 0.12335 0.13141 0.13744 0.15015 0.16090 0.17563 0.17956 0.18560 0.20419 0.23179 0.24477 0.24998 0.25635 0.25789 0.28814 0.29443 0.30016 0.30453 0.31810 0.32244 0.32589 0.32988 0.34107 0.34748 0.35188 0.35532 0.36336 0.36765 0.37311 0.38185 0.38274 0.38703 0.39398 0.40364 0.41973 0.42408 0.44974 0.46075 0.47425 0.48043 0.49029 0.49475 0.51002 0.51529 0.52871 0.53780 0.54864 0.56068 0.60004 0.61506 0.62107 0.62763 0.63126 0.64023 0.65135 0.65975 0.66994 0.68187 0.68553 0.69216 0.70628 0.70702 0.72869 0.73671 0.75155 0.75772 0.78140 0.79821 0.81458 0.82855 0.85982 0.86588 0.88645 0.90254 0.91012 0.94312 0.95528 0.97330 0.99432 1.00740 1.02697 1.04672 1.09317 1.11416 1.13803 1.14003 1.16523 1.20093 1.26373 1.27254 1.37278 1.39313 1.70695 5.83273 5.83667 5.84202 5.86491 5.86596 5.87185 5.87267 5.87458 5.88786 5.89030 5.89553 5.89776 5.90224 5.90951 5.93668 8.70548 8.77366 8.83423 8.83635 8.88774 22.18599 22.35565 22.47777 22.52596 22.54111 22.57933 22.61485 22.63636 22.64370 22.65450 22.74888 22.75672 41.49273 217.59792 217.67279 217.74291 217.74525 217.80347 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 Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H H H -0.013848 -0.045687 -0.000891 0.004471 0.012532 -0.384324 0.319462 0.411795 -0.365380 -0.380269 -0.336008 -0.340088 -0.238467 -0.231765 0.460591 -0.085531 -0.182283 -0.090839 0.274793 0.274442 0.282272 0.286902 0.368122 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 Cl Cl Cl Cl Cl O C C C C C C C C C C C C -0.013848 -0.045687 -0.000891 0.004471 0.012532 -0.016203 0.319462 0.411795 -0.090587 -0.105827 -0.336008 -0.057816 -0.238467 -0.231765 0.460591 -0.085531 0.104620 -0.090839 0.00000 -2.87027428e-02 4.50225918e-01 -4.06074886e-01 2.69328523e+02 5.96169049e+00 1.45032856e+02 6.89805554e+00 -1.33002117e+00 1.43896728e+02 -21.1903 -0.0019 -0.0011 0.0022 1.9749 6.9169 7.1868 38.1391 42.2853 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 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 -21.1301 38.1381 42.2675 77.1408 100.5722 140.3259 154.0001 173.4136 188.0597 192.0652 195.4721 217.6991 240.2457 271.3892 313.6816 340.9432 345.2914 354.1826 418.3024 433.3395 445.2018 460.4517 475.0495 491.0130 536.4822 541.5381 624.4393 634.3684 653.7456 687.5296 708.8242 715.6841 757.4444 795.3632 866.1773 869.1046 876.0363 890.3233 893.3590 1018.5015 1051.8520 1083.1807 1122.0279 1142.7432 1223.9818 1239.9953 1250.2302 1286.7211 1325.6014 1352.4022 1365.1472 1393.4433 1436.8000 1481.4019 1542.2906 1560.8194 1584.6222 1607.2452 3165.7843 3167.7176 3171.3524 3178.1753 3494.8010 17.8417 17.3642 14.2216 20.2567 12.3627 27.1781 10.1814 17.7366 16.3478 5.1234 14.2671 6.3182 15.1783 7.6422 26.3188 7.8370 11.5649 17.2724 5.3320 12.1036 1.1081 4.1334 5.4838 5.3699 6.3064 8.5724 7.7049 5.4943 7.9215 8.2507 4.2628 4.6808 7.6320 8.2827 1.4432 2.6041 2.4004 1.4119 1.3979 8.6969 3.3184 2.5496 2.6181 1.5258 1.7458 1.2514 1.8847 3.1781 5.5710 8.5593 4.0688 5.6886 3.0318 5.0749 9.6753 6.5290 8.2964 8.1953 1.0926 1.0928 1.0936 1.0931 1.0649 0.0047 0.0149 0.0150 0.0710 0.0737 0.3153 0.1423 0.3143 0.3406 0.1114 0.3212 0.1764 0.5162 0.3316 1.5258 0.5367 0.8124 1.2766 0.5497 1.3391 0.1294 0.5163 0.7291 0.7628 1.0694 1.4812 1.7701 1.3027 1.9947 2.2979 1.2619 1.4126 2.5798 3.0871 0.6380 1.1589 1.0854 0.6594 0.6573 5.3154 2.1631 1.7625 1.9419 1.1739 1.5410 1.1337 1.7357 3.1002 5.7677 9.2236 4.4676 6.5078 3.6876 6.5618 13.5596 9.3713 12.2741 12.4733 6.4515 6.4607 6.4805 6.5053 7.6634 0.0807 0.0652 0.0163 0.1498 0.0005 0.0638 0.0358 0.1987 0.0541 0.2995 1.0199 0.2899 0.1760 7.4011 0.0345 3.8446 3.0549 2.4156 0.3313 8.5244 136.3041 17.1535 2.7133 1.7092 32.0354 31.7492 1.3500 11.7542 12.3853 10.7115 8.7923 10.9360 71.0391 24.9785 10.0420 27.1110 4.9816 6.6081 13.6436 80.9034 2.1990 24.1159 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