Gaussian 09 GINC-KIMIK2073 CBGUSER 000037924 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 247.03319999999985 0 1 AuxInfo=1/0/N:15,16,14,13,11,12,10,9,7,8,6,5,2,1,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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:22ClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;s4;s3s6;s4s5;s1s5;s2s6;s7;s8;s9;s10;s11s14;s12s13;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23822.inp" -scrdir="/scratch/" chk=000037924.chk nprocshared=4 mem=3GB #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 000037924 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 5 5 6 6 7 8 9 10 11 11 12 12 13 13 14 14 15 16 9 10 5 7 6 8 8 9 7 10 11 12 13 14 15 17 16 18 16 19 15 20 21 22 1.726 1.7257 1.3719 1.3718 1.3719 1.3719 1.394 1.3944 1.3941 1.3944 1.3944 1.3943 1.3951 1.3951 1.3952 1.0864 1.3951 1.0864 1.3961 1.0872 1.396 1.0872 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 3 3 8 4 4 7 3 3 6 4 4 5 1 1 5 2 2 6 7 7 15 8 8 16 9 9 16 10 10 15 11 11 14 12 12 13 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 9 9 7 10 10 6 11 11 5 12 12 5 13 13 6 14 14 15 17 17 16 18 18 16 19 19 15 20 20 14 21 21 13 22 22 115.7191 115.7181 122.1449 117.6566 120.1985 122.1389 117.6636 120.1976 122.139 117.666 120.195 122.14 117.6592 120.2008 121.5595 118.7733 119.6672 121.5614 118.7674 119.6711 119.6723 120.5967 119.731 119.6683 120.5996 119.7321 120.1307 120.8552 119.0141 120.1347 120.8552 119.0101 120.1294 119.9344 119.9363 120.1345 119.9332 119.9323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 7 7 5 5 8 8 6 6 3 3 9 9 3 3 8 8 4 4 10 10 4 4 7 7 3 3 6 6 4 4 5 5 1 1 5 5 2 2 6 6 7 7 17 17 8 8 18 18 9 9 19 19 10 10 20 20 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 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 5 5 7 7 6 6 8 8 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 15 15 15 15 8 9 6 11 7 10 5 12 4 12 4 12 1 13 1 13 3 11 3 11 2 14 2 14 15 17 15 17 16 18 16 18 16 19 16 19 15 20 15 20 14 21 14 21 13 22 13 22 12 22 12 22 11 21 11 21 0.0128 -179.9913 -0.0225 179.987 -0.004 -179.995 -0.0057 179.9904 0.0012 -179.9948 -179.9947 0.0094 0.0671 179.9994 -179.9369 -0.0046 0.019 -179.9907 -179.9902 0.0001 -0.0936 179.9911 179.9152 -0.0001 179.9906 0.0009 -0.0001 -179.9898 179.9945 0.0033 -0.0093 179.9994 179.934 -0.0459 -0.0001 -179.98 -179.9176 0.062 0.0 179.9797 0.0001 -179.9999 179.9898 -0.0102 0.0046 179.9945 179.9959 -0.0142 0.0001 -179.9898 179.9804 -0.0095 0.0 179.9999 -179.98 0.0199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 132 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 22 22 22 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= 6786 NPrTT= 34282 LenC2= 6018 LenP2D= 20012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.97D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02064 0.02116 0.02134 0.02144 0.02145 0.02146 0.02146 0.02148 0.02148 0.02149 0.02149 0.02153 0.02154 0.02157 0.02158 0.02158 0.02158 0.02159 0.02159 0.14102 0.16000 0.16000 0.16000 0.16008 0.16030 0.16902 0.22100 0.22249 0.23561 0.23897 0.24914 0.25000 0.25000 0.25001 0.25108 0.26041 0.29684 0.32952 0.35133 0.35142 0.35230 0.35262 0.35273 0.35283 0.39097 0.42251 0.42453 0.42465 0.45076 0.46131 0.46377 0.46495 0.46500 0.46519 0.46996 0.47376 0.47821 0.49626 0.51146 0.51511 RFO step: Lambda=-7.72291324D-06. 1 2 3 0.00084838 0.00000102 0.00000000 0.00000053 0.00000024 0.00000024 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 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 D55 D56 3.42270 3.42269 2.67379 2.68402 2.67380 2.68402 2.67952 2.65911 2.67951 2.65911 2.65090 2.65090 2.66636 2.66637 2.67197 2.06596 2.67197 2.06596 2.66777 2.06592 2.66776 2.06592 2.06724 2.06724 2.02938 2.02937 2.13380 2.07624 2.07314 2.13381 2.07623 2.07315 2.12000 2.04893 2.11425 2.12000 2.04893 2.11425 2.07855 2.09245 2.11218 2.07856 2.09245 2.11217 2.08056 2.07299 2.12964 2.08056 2.07298 2.12964 2.08132 2.08616 2.11571 2.08132 2.08615 2.11571 2.10492 2.09091 2.08736 2.10491 2.09091 2.08736 0.00013 -3.14148 -0.00013 3.14150 0.00008 -3.14152 -0.00007 3.14151 -0.00004 3.14156 3.14158 -0.00001 -0.00006 3.14158 3.14151 -0.00003 0.00002 3.14158 -3.14157 -0.00001 0.00012 -3.14152 -3.14148 0.00006 3.14151 -0.00004 -0.00005 3.14159 -3.14154 -0.00001 0.00004 3.14158 -3.14151 0.00007 0.00004 -3.14158 3.14149 -0.00009 -0.00006 3.14155 0.00006 -3.14154 -3.14158 0.00001 -0.00004 3.14157 -3.14157 0.00003 0.00000 3.14158 -3.14157 0.00001 -0.00001 3.14159 3.14157 -0.00002 -0.00002 -0.00002 -0.00097 0.00021 -0.00098 0.00021 -0.00037 0.00002 -0.00037 0.00002 0.00004 0.00004 -0.00046 -0.00046 -0.00039 -0.00001 -0.00039 -0.00001 0.00034 -0.00011 0.00034 -0.00011 -0.00010 -0.00010 -0.00035 -0.00035 0.00022 0.00004 -0.00026 0.00022 0.00005 -0.00026 0.00013 -0.00027 0.00014 0.00014 -0.00027 0.00014 0.00006 -0.00033 0.00027 0.00006 -0.00033 0.00027 0.00009 0.00004 -0.00013 0.00009 0.00004 -0.00013 -0.00007 0.00010 -0.00004 -0.00007 0.00011 -0.00004 -0.00017 0.00002 0.00016 -0.00017 0.00002 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00188 0.00189 0.00021 0.00100 0.00021 0.00100 -0.00039 -0.00027 -0.00039 -0.00027 0.00003 0.00003 -0.00029 -0.00029 -0.00012 -0.00014 -0.00012 -0.00014 -0.00027 -0.00014 -0.00027 -0.00014 -0.00002 -0.00002 -0.00101 -0.00100 0.00057 0.00042 -0.00099 0.00057 0.00042 -0.00099 0.00044 -0.00072 0.00028 0.00044 -0.00072 0.00028 -0.00060 -0.00061 0.00121 -0.00060 -0.00061 0.00121 0.00022 -0.00041 0.00019 0.00022 -0.00041 0.00018 -0.00055 0.00004 0.00051 -0.00055 0.00004 0.00051 -0.00017 0.00014 0.00003 -0.00017 0.00014 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00074 -0.00073 -0.00204 0.00007 -0.00204 0.00007 -0.00052 0.00022 -0.00051 0.00022 0.00007 0.00007 -0.00083 -0.00083 -0.00074 0.00011 -0.00074 0.00011 0.00109 -0.00022 0.00109 -0.00022 -0.00026 -0.00026 -0.00095 -0.00095 0.00066 0.00002 -0.00067 0.00066 0.00002 -0.00068 0.00029 -0.00074 0.00045 0.00029 -0.00074 0.00045 0.00050 -0.00098 0.00049 0.00049 -0.00099 0.00049 0.00027 0.00049 -0.00075 0.00026 0.00049 -0.00076 0.00006 0.00046 -0.00052 0.00006 0.00046 -0.00052 -0.00059 -0.00022 0.00081 -0.00059 -0.00022 0.00081 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00006 0.00005 0.00006 0.00005 -0.00001 0.00002 -0.00001 0.00001 -0.00008 -0.00008 -0.00008 -0.00008 0.00009 0.00002 0.00007 -0.00001 -0.00008 0.00000 -0.00006 0.00002 -0.00006 -0.00004 -0.00005 -0.00004 0.00006 0.00006 0.00007 0.00006 -0.00008 -0.00007 0.00000 0.00000 0.00006 0.00005 -0.00002 -0.00004 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00114 0.00115 -0.00183 0.00107 -0.00183 0.00107 -0.00091 -0.00005 -0.00090 -0.00005 0.00010 0.00010 -0.00112 -0.00112 -0.00086 -0.00003 -0.00086 -0.00003 0.00082 -0.00036 0.00082 -0.00036 -0.00027 -0.00027 -0.00196 -0.00196 0.00122 0.00043 -0.00166 0.00122 0.00044 -0.00166 0.00073 -0.00146 0.00073 0.00073 -0.00146 0.00073 -0.00010 -0.00160 0.00170 -0.00011 -0.00160 0.00170 0.00049 0.00008 -0.00057 0.00049 0.00008 -0.00057 -0.00049 0.00050 -0.00001 -0.00049 0.00051 -0.00002 -0.00077 -0.00007 0.00084 -0.00076 -0.00008 0.00084 -0.00003 -0.00004 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00006 0.00004 0.00006 0.00003 -0.00002 0.00000 -0.00003 0.00000 -0.00008 -0.00005 -0.00008 -0.00005 0.00008 0.00002 0.00006 -0.00001 -0.00007 0.00000 -0.00005 0.00002 -0.00006 -0.00004 -0.00004 -0.00001 0.00007 0.00005 0.00005 0.00003 -0.00006 -0.00005 0.00001 0.00002 0.00005 0.00003 -0.00002 -0.00004 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00003 0.00002 3.42384 3.42384 2.67197 2.68509 2.67197 2.68509 2.67861 2.65906 2.67861 2.65906 2.65100 2.65100 2.66525 2.66525 2.67111 2.06592 2.67111 2.06592 2.66859 2.06556 2.66859 2.06556 2.06697 2.06697 2.02742 2.02742 2.13503 2.07667 2.07149 2.13503 2.07667 2.07149 2.12074 2.04747 2.11498 2.12074 2.04747 2.11498 2.07845 2.09086 2.11388 2.07845 2.09086 2.11388 2.08105 2.07307 2.12907 2.08105 2.07307 2.12907 2.08083 2.08666 2.11569 2.08083 2.08666 2.11569 2.10415 2.09084 2.08820 2.10415 2.09084 2.08820 0.00010 -3.14152 -0.00009 3.14151 0.00009 -3.14151 -0.00008 3.14152 -0.00001 3.14157 -3.14158 0.00000 0.00000 -3.14157 3.14157 0.00000 0.00000 3.14158 -3.14159 -0.00001 0.00004 -3.14158 -3.14156 0.00001 3.14159 -0.00002 0.00000 3.14158 3.14158 -0.00001 -0.00001 -3.14159 -3.14157 0.00003 0.00000 -3.14159 3.14156 -0.00003 -0.00001 3.14158 0.00000 -3.14159 -3.14158 0.00002 0.00001 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000975 0.000197 0.002201 0.000849 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.006111e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 4 5 5 6 6 7 8 9 10 11 11 12 12 13 13 14 14 15 16 9 10 5 7 6 8 8 9 7 10 11 12 13 14 15 17 16 18 16 19 15 20 21 22 1.8112 1.8112 1.4149 1.4203 1.4149 1.4203 1.4179 1.4071 1.4179 1.4071 1.4028 1.4028 1.411 1.411 1.4139 1.0933 1.4139 1.0933 1.4117 1.0932 1.4117 1.0932 1.0939 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = 0.0002|-DE/DX = -0.001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 5 6 3 3 8 4 4 7 3 3 6 4 4 5 1 1 5 2 2 6 7 7 15 8 8 16 9 9 16 10 10 15 11 11 14 12 12 13 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 9 9 7 10 10 6 11 11 5 12 12 5 13 13 6 14 14 15 17 17 16 18 18 16 19 19 15 20 20 14 21 21 13 22 22 116.2748 116.2746 122.258 118.9596 118.7824 122.258 118.9591 118.7829 121.4673 117.3952 121.1375 121.4673 117.3952 121.1375 119.0922 119.8887 121.0191 119.0926 119.8888 121.0186 119.2072 118.7735 122.0193 119.2074 118.7731 122.0195 119.2509 119.5281 121.221 119.251 119.5278 121.2213 120.6028 119.8003 119.5968 120.6026 119.8005 119.5969 -DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 D54 D55 7 7 5 5 8 8 6 6 3 3 9 9 3 3 8 8 4 4 10 10 4 4 7 7 3 3 6 6 4 4 5 5 1 1 5 5 2 2 6 6 7 7 17 17 8 8 18 18 9 9 19 19 10 10 20 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 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 5 5 7 7 6 6 8 8 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 15 15 15 8 9 6 11 7 10 5 12 4 12 4 12 1 13 1 13 3 11 3 11 2 14 2 14 15 17 15 17 16 18 16 18 16 19 16 19 15 20 15 20 14 21 14 21 13 22 13 22 12 22 12 22 11 21 11 0.0077 -179.9935 -0.0072 179.9947 0.0046 -179.9957 -0.0042 179.9954 -0.002 179.9984 -180.0009 -0.0005 -0.0036 -180.0007 179.9953 -0.0018 0.0011 179.9992 -179.9985 -0.0004 0.0068 -179.9961 -179.9936 0.0036 179.9951 -0.0021 -0.003 179.9998 180.0029 -0.0005 0.0025 -180.0009 -179.995 0.0038 0.002 -179.9992 179.9939 -0.0051 -0.0033 179.9977 0.0034 -179.9968 -179.9995 0.0003 -0.0023 -180.0015 180.0012 0.002 0.0 179.9993 180.0013 0.0005 -0.0003 179.9999 -180.0013 -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|-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 0 247.03319999999985 AuxInfo=1/0/N:15,16,14,13,11,12,10,9,7,8,6,5,2,1,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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:22ClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;s4;s3s6;s4s5;s1s5;s2s6;s7;s8;s9;s10;s11s14;s12s13;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.888079 0.000000 2.945679 5.148280 0.000000 5.148442 2.945724 2.853729 0.000000 2.728145 5.228616 1.371869 2.420735 0.000000 5.228747 2.727912 2.420803 1.371938 2.709375 0.000000 4.316201 4.018819 1.371839 2.420887 2.323226 1.394110 0.000000 4.018965 4.316287 2.420790 1.371870 1.393988 2.323298 2.709451 0.000000 1.725971 6.576215 2.366942 3.685609 1.394444 4.103737 3.597427 2.417265 0.000000 6.576274 1.725710 3.685632 2.367064 4.103709 1.394416 2.417335 3.597527 5.498112 0.000000 5.076755 4.522188 2.366994 3.685686 3.597464 2.417287 1.394398 4.103765 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74382 1.22403 0.97456 1.00950 1.09219 0.91727 1.80204 1.78417 1.80238 0.22686 0.22828 0.22752 0.92042 0.69324 0.91706 0.90244 0.55010 0.95665 0.74382 1.22404 0.97456 1.00950 1.09218 0.91726 1.80203 1.78418 1.80238 0.22686 0.22828 0.22751 0.92042 0.69334 0.91707 0.90236 0.55000 0.95660 1.13221 0.85939 0.94355 0.89329 0.99674 1.17705 1.30876 0.13345 0.33491 0.45407 1.13221 0.85939 0.94355 0.89332 0.99671 1.17703 1.30877 0.13348 0.33495 0.45409 1.17422 0.81393 0.76965 0.19713 0.87440 0.85422 0.88893 -0.19774 0.05579 0.20088 1.17422 0.81393 0.76964 0.19724 0.87438 0.85416 0.88891 -0.19772 0.05578 0.20090 1.17426 0.81398 0.77380 0.22322 0.79573 0.94235 0.86851 -0.05508 -0.01453 0.20786 1.17426 0.81398 0.77381 0.22310 0.79574 0.94239 0.86854 -0.05507 -0.01457 0.20784 1.17428 0.81390 0.73708 0.72848 0.94244 0.81817 0.86368 0.07967 -0.05027 0.25849 1.17428 0.81390 0.73710 0.72833 0.94246 0.81829 0.86372 0.07968 -0.05028 0.25849 1.17429 0.81409 0.74918 0.55250 0.91824 0.94543 0.78901 0.03056 0.17947 0.23673 1.17429 0.81409 0.74919 0.55245 0.91828 0.94546 0.78902 0.03056 0.17947 0.23670 1.17433 0.81406 0.75208 0.51260 0.94094 0.91263 0.78414 0.13623 -0.01115 0.22757 1.17433 0.81406 0.75208 0.51258 0.94092 0.91265 0.78415 0.13621 -0.01116 0.22757 1.17436 0.81415 0.75499 0.51377 0.93199 0.93073 0.76725 0.04109 0.03949 0.24049 1.17436 0.81415 0.75499 0.51374 0.93203 0.93072 0.76727 0.04105 0.03951 0.24048 0.51358 0.21583 0.51358 0.21581 0.51451 0.22553 0.51451 0.22554 0.51789 0.23808 0.51789 0.23808 0.0001 0.0006 0.0006 0.0009 -90.8439 -102.4910 -108.1152 -12.1628 -0.0043 0.0006 9.6394 -2.0076 -7.6318 -12.1628 -0.0043 0.0006 0.0028 0.0116 0.0134 0.0021 0.0077 0.0148 -0.0007 0.0045 0.0094 -0.0049 -3800.7956 -1604.7819 -114.8923 -408.5197 0.0775 -354.3597 0.0640 0.1102 0.0710 -939.4504 -777.3231 -319.5030 0.0269 -0.0240 -78.3455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.03319999999985 AuxInfo=1/0/N:15,16,14,13,11,12,10,9,7,8,6,5,2,1,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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:22ClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;s4;s3s6;s4s5;s1s5;s2s6;s7;s8;s9;s10;s11s14;s12s13;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.042223 0.000000 2.992792 5.256354 0.000000 5.256359 2.992788 2.914586 0.000000 2.781892 5.337112 1.414909 2.475978 0.000000 5.337114 2.781891 2.475974 1.414913 2.787480 0.000000 4.410850 4.099649 1.420322 2.480753 2.408010 1.417936 0.000000 4.099652 4.410847 2.480751 1.420323 1.417940 2.408012 2.801443 0.000000 1.811215 6.689205 2.431059 3.744953 1.407141 4.194316 3.701269 2.431451 0.000000 6.689210 1.811208 3.744954 2.431057 4.194317 1.407142 2.431455 3.701268 5.601306 0.000000 5.157566 4.632216 2.412194 3.761378 3.683583 2.456717 1.402797 4.204217 4.842352 2.821029 0.000000 4.632218 5.157565 3.761377 2.412196 2.456722 3.683586 4.204218 1.402798 2.821024 4.842351 5.607003 0.000000 2.796130 7.222312 3.733289 4.236915 2.452999 5.050674 4.860976 2.817169 1.410979 6.429458 6.110333 2.454497 0.000000 7.222315 2.796129 4.236914 3.733288 5.050673 2.452997 2.817168 4.860975 6.429457 1.410983 2.454497 6.110333 7.435251 0.000000 6.555215 4.107486 3.710551 4.240614 4.837572 2.826040 2.429576 5.052207 6.104135 2.435254 1.413946 6.420561 7.290551 1.411719 0.000000 4.107490 6.555214 4.240617 3.710555 2.826047 4.837576 5.052211 2.429579 2.435252 6.104137 6.420563 1.413947 1.411721 7.290553 7.416687 0.000000 4.851382 5.725017 2.600247 4.632406 4.006654 3.435808 2.153940 4.822618 4.933709 3.913938 1.093257 6.204602 6.298395 3.456119 2.198555 6.829572 0.000000 5.725019 4.851375 4.632402 2.600242 3.435811 4.006653 4.822614 2.153938 3.913933 4.933702 6.204598 1.093257 3.456121 6.298390 6.829565 2.198558 6.924310 0.000000 2.918749 8.314950 4.599536 5.330152 3.436350 6.115175 5.826852 3.910330 2.169450 7.503308 7.009065 3.451242 1.093239 8.471431 8.248294 2.188170 7.083179 4.372698 0.000000 8.314953 2.918746 5.330151 4.599533 6.115174 3.436347 3.910329 5.826850 7.503307 2.169450 3.451243 7.009065 8.471430 1.093239 2.188171 8.248295 4.372697 7.083172 9.520381 0.000000 7.273352 4.967494 4.585804 5.334488 5.810144 3.919973 3.421394 6.120218 7.013321 3.426314 2.175629 7.498323 8.256230 2.171433 1.093937 8.458482 2.537358 7.922990 9.176807 2.518735 0.000000 4.967497 7.273352 5.334491 4.585808 3.919980 5.810149 6.120221 3.421397 3.426312 7.013322 7.498325 2.175631 2.171435 8.256232 8.458482 1.093936 7.922997 2.537364 2.518733 9.176808 9.511991 0.000000 0.8045680 0.2779248 0.2065690 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= 178 178 179 179 179 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 6786 NPrTT= 34282 LenC2= 5976 LenP2D= 19808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.50D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 178 178 178 178 178 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1530.20040104482 -1530.20945856647 -0.009057521655 -1530.37519291734 -0.165734350864 -1530.37783247859 -0.002639561256 -1530.44722641679 -0.069393938199 -1530.44850380244 -0.001277385648 -1530.44881391457 -0.000310112130 -1530.44883586510 -0.000021950534 -1530.44883930939 -0.000003444290 -1530.44873589048 0.000103418912 -1530.44873635543 -0.000000464950 -1530.44873625112 0.000000104316 -1530.44873648487 -0.000000233753 -1530.44873648715 -0.000000002279 -1530.44873648788 -0.000000000734 -1530.44873648798 -0.000000000098 -1530.44873648797 0.000000000010 -1530.44873649 17 1.526192032298e+03 -6.087151678492e+03 1.791715256875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326683. IVT= 126882 IEndB= 126882 NGot= 402653184 MDV= 244702042 LenX= 244702042 LenY= 244666257 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.89936244e-05 2.48670282e-04 2.20345952e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.006568151 -0.038480763 -0.000014272 0.006604536 0.038633094 0.000006764 -0.006646490 -0.026727088 -0.000002535 0.006694781 0.026690858 -0.000008282 -0.015498200 -0.001807774 -0.000028980 0.015417289 0.001715022 0.000035826 0.025577937 -0.011241796 0.000012222 -0.025463477 0.011300634 -0.000001549 -0.000857944 0.026557085 0.000049899 0.000824625 -0.026647496 -0.000053116 -0.002053215 -0.009880286 -0.000011632 0.002058876 0.009925159 -0.000010514 -0.013752128 0.003223359 0.000001843 0.013762528 -0.003251082 0.000001888 0.005023392 -0.003711361 0.000023429 -0.005123003 0.003698656 -0.000001658 -0.005391112 -0.003540829 0.000002615 0.005392917 0.003537748 0.000006220 -0.003404925 -0.004468950 -0.000006063 0.003404680 0.004476165 0.000003912 0.003750621 -0.003437172 -0.000002487 -0.003753539 0.003436817 -0.000003529 0.038633094 0.011621918 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1530.46502750158 -1530.46511219365 -0.000084692074 -1530.46509879123 0.000013402420 -1530.46512494723 -0.000026155998 -1530.46512549557 -0.000000548341 -1530.46512560160 -0.000000106032 -1530.46512561497 -0.000000013364 -1530.46512561521 -0.000000000244 -1530.46512561543 -0.000000000223 -1530.46512561544 -0.000000000009 -1530.46512562 10 1.525006680799e+03 -6.035705356491e+03 1.766797198615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326683. IVT= 126882 IEndB= 126882 NGot= 402653184 MDV= 244702042 LenX= 244702042 LenY= 244666257 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= 17766 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 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 -100.714485 -100.714484 -18.837975 -18.837973 -10.001377 -10.001372 -9.998441 -9.998434 -9.983959 -9.983951 -9.932993 -9.932988 -9.932140 -9.932138 -9.930975 -9.930971 -9.193296 -9.193288 -7.019494 -7.019492 -7.005249 -7.005247 -7.004588 -7.004586 -1.037779 -1.005337 -0.836919 -0.819296 -0.779600 -0.776795 -0.722899 -0.707085 -0.682749 -0.679556 -0.620992 -0.588164 -0.566076 -0.549584 -0.545584 -0.485821 -0.472308 -0.451566 -0.451223 -0.437200 -0.425484 -0.411799 -0.408353 -0.378182 -0.371711 -0.369933 -0.366511 -0.365387 -0.351552 -0.350266 -0.332838 -0.308947 -0.296926 -0.296706 -0.277223 -0.275259 -0.261004 -0.239864 -0.222627 -0.195163 -0.072742 -0.059626 -0.058247 -0.043505 -0.033845 -0.029753 0.029248 0.072262 0.089936 0.095428 0.100244 0.117674 0.123067 0.123847 0.132939 0.133840 0.154049 0.155675 0.191681 0.205538 0.206562 0.223161 0.235259 0.236906 0.250417 0.251744 0.262100 0.281258 0.296515 0.302916 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0.87205 -0.00036 0.46090 0.07454 0.55870 0.00017 0.23139 0.75212 0.00011 0.66089 -0.28387 0.04920 -0.00009 1.28366 -0.95273 -0.00024 1.06942 -1.65422 1.97460 -0.92569 0.41858 -0.85876 0.84341 0.00013 0.35528 0.41274 0.00010 0.67665 -0.46664 1.23001 0.00015 -0.43370 -0.44140 -0.14217 -0.15093 0.00001 -0.26899 0.85537 -0.25765 0.63952 0.87365 -0.25349 -0.03435 -0.07940 0.17103 -0.98666 0.83242 -2.26525 2.39051 1.12477 0.42465 0.85911 0.47414 -1.79908 -0.08990 2.10963 1.54965 -0.53674 -0.01086 0.00000 -0.00001 -0.04521 0.01408 0.05570 0.00390 -0.15255 0.04161 -0.06479 0.00329 -0.08201 0.04171 -0.08574 -0.01122 -0.01810 -0.02768 0.02814 -0.02662 0.03885 -0.01065 -0.00703 -0.05028 -0.03290 0.01057 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22401 0.97483 1.00986 1.09269 0.92326 1.80219 1.78256 1.80254 0.22714 0.22887 0.22776 0.91883 0.66655 0.91599 0.92588 0.57661 0.97210 0.74384 1.22401 0.97483 1.00986 1.09270 0.92326 1.80219 1.78256 1.80254 0.22714 0.22887 0.22776 0.91883 0.66655 0.91599 0.92588 0.57660 0.97210 1.13233 0.85930 0.94863 0.91445 0.97213 1.15217 1.30781 0.16570 0.34567 0.46494 1.13233 0.85930 0.94863 0.91445 0.97213 1.15217 1.30781 0.16570 0.34567 0.46494 1.17431 0.81398 0.76719 0.24863 0.86042 0.83878 0.87601 -0.19990 0.03842 0.20633 1.17431 0.81398 0.76719 0.24863 0.86042 0.83878 0.87601 -0.19990 0.03842 0.20633 1.17437 0.81400 0.77276 0.27446 0.77427 0.92738 0.85819 -0.05640 -0.03918 0.21503 1.17437 0.81400 0.77276 0.27446 0.77427 0.92737 0.85819 -0.05640 -0.03918 0.21503 1.17441 0.81392 0.73507 0.76077 0.92511 0.78151 0.85270 0.04565 -0.03651 0.25827 1.17441 0.81392 0.73507 0.76077 0.92511 0.78152 0.85270 0.04566 -0.03651 0.25827 1.17433 0.81412 0.74945 0.56425 0.90895 0.94105 0.78490 0.03612 0.16980 0.23758 1.17433 0.81412 0.74945 0.56425 0.90895 0.94105 0.78490 0.03612 0.16980 0.23758 1.17437 0.81410 0.75286 0.52850 0.93689 0.90168 0.78051 0.13704 -0.00583 0.23153 1.17437 0.81410 0.75286 0.52850 0.93689 0.90168 0.78051 0.13704 -0.00583 0.23153 1.17439 0.81418 0.75487 0.52760 0.92341 0.92202 0.76431 0.04265 0.04289 0.24349 1.17439 0.81418 0.75487 0.52761 0.92341 0.92202 0.76431 0.04265 0.04289 0.24349 0.50930 0.22151 0.50930 0.22151 0.51043 0.22948 0.51043 0.22948 0.51368 0.24501 0.51368 0.24501 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 Cl Cl O O C C C C C C C C C C C C H H H H H H -0.015504 -0.015499 -0.263138 -0.263140 0.375830 0.375828 0.285137 0.285131 -0.310905 -0.310912 -0.380545 -0.380545 -0.251662 -0.251661 -0.209807 -0.209809 0.269191 0.269190 0.260099 0.260098 0.241311 0.241311 0.00000 1.54090585e-05 1.02054931e-05 6.14117327e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0002 0.0002 -89.6440 -103.0276 -109.0249 -14.1704 -0.0018 0.0004 10.9215 -2.4621 -8.4594 -14.1704 -0.0018 0.0004 -0.0009 0.0017 -0.0225 0.0001 0.0008 -0.0037 -0.0004 0.0005 -0.0059 -0.0013 -3903.4480 -1683.4959 -116.4872 -441.8697 -0.0845 -377.1643 -0.0780 -0.0539 -0.0991 -982.9968 -808.3097 -336.1211 -0.0202 -0.0275 -82.6268 0 -1530.4651256 6.28E-9 3.975E-4 8.119883,-1.8304902,-6.2893928,-10.5353394,-0.0013678,0.0003063 C01 [X(C12H6Cl2O2)] 0.0000154 0.0000102 0.0000614 @ -0.000106554 0.000046643 0.000002001 0.000106885 -0.000044764 -0.000002541 -0.000935266 0.000228570 0.000001559 0.000934894 -0.000230690 0.000000234 0.001149548 -0.000433468 -0.000000369 -0.001149455 0.000439288 -0.000000062 0.000451533 0.000773939 -0.000001647 -0.000451972 -0.000775462 0.000000851 -0.000085314 0.000664674 -0.000001833 0.000085821 -0.000670368 0.000001654 0.000181946 0.000143362 -0.000003497 -0.000181360 -0.000143681 0.000004497 0.000060557 -0.000984178 -0.000001410 -0.000061713 0.000987750 0.000001164 -0.000192440 -0.000632169 0.000000558 0.000193284 0.000630801 -0.000001302 0.000083669 -0.000013431 -0.000000019 -0.000084106 0.000013503 -0.000000952 0.000087046 0.000096366 -0.000000154 -0.000086950 -0.000096827 0.000000485 -0.000117955 0.000022746 0.000000752 0.000117901 -0.000022603 0.000000033 247.03319999999985 AuxInfo=1/0/N:15,16,14,13,11,12,10,9,7,8,6,5,2,1,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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:22ClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;s4;s3s6;s4s5;s1s5;s2s6;s7;s8;s9;s10;s11s14;s12s13;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000037924 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H6Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.03319999999985 0 1 AuxInfo=1/0/N:15,16,14,13,11,12,10,9,7,8,6,5,2,1,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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:22ClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;s4;s3s6;s4s5;s1s5;s2s6;s7;s8;s9;s10;s11s14;s12s13;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21797.inp" -scrdir="/scratch/" chk=000037924-Freq.chk nprocshared=4 mem=3GB #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 000037924 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001103 0.000392 0.002884 0.001261 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.568370e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1213.4363760982 188 432 188 64 64 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 22 22 22 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 0 247.03319999999985 AuxInfo=1/0/N:15,16,14,13,11,12,10,9,7,8,6,5,2,1,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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:22ClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;s4;s3s6;s4s5;s1s5;s2s6;s7;s8;s9;s10;s11s14;s12s13;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.042222 0.000000 2.992793 5.256354 0.000000 5.256359 2.992788 2.914585 0.000000 2.781892 5.337111 1.414909 2.475977 0.000000 5.337114 2.781891 2.475974 1.414913 2.787480 0.000000 4.410850 4.099649 1.420322 2.480752 2.408010 1.417936 0.000000 4.099651 4.410846 2.480751 1.420323 1.417939 2.408012 2.801443 0.000000 1.811214 6.689204 2.431059 3.744952 1.407141 4.194316 3.701268 2.431451 0.000000 6.689210 1.811208 3.744953 2.431057 4.194316 1.407141 2.431455 3.701268 5.601305 0.000000 5.157567 4.632216 2.412194 3.761378 3.683583 2.456718 1.402797 4.204217 4.842351 2.821029 0.000000 4.632217 5.157564 3.761377 2.412196 2.456721 3.683587 4.204218 1.402798 2.821024 4.842351 5.607003 0.000000 2.796130 7.222312 3.733289 4.236915 2.453000 5.050675 4.860976 2.817168 1.410980 6.429458 6.110333 2.454496 0.000000 7.222315 2.796129 4.236914 3.733288 5.050673 2.452997 2.817169 4.860976 6.429457 1.410983 2.454497 6.110333 7.435251 0.000000 6.555215 4.107486 3.710551 4.240614 4.837571 2.826040 2.429576 5.052207 6.104135 2.435254 1.413946 6.420561 7.290551 1.411719 0.000000 4.107490 6.555213 4.240617 3.710554 2.826047 4.837577 5.052211 2.429579 2.435253 6.104136 6.420564 1.413947 1.411721 7.290553 7.416687 0.000000 4.851382 5.725017 2.600247 4.632406 4.006654 3.435809 2.153940 4.822618 4.933709 3.913939 1.093257 6.204603 6.298396 3.456119 2.198555 6.829572 0.000000 5.725019 4.851374 4.632402 2.600242 3.435810 4.006653 4.822614 2.153938 3.913934 4.933702 6.204598 1.093258 3.456121 6.298390 6.829565 2.198558 6.924310 0.000000 2.918748 8.314949 4.599535 5.330151 3.436349 6.115175 5.826851 3.910329 2.169450 7.503307 7.009065 3.451242 1.093239 8.471431 8.248293 2.188170 7.083179 4.372698 0.000000 8.314953 2.918746 5.330151 4.599534 6.115174 3.436347 3.910330 5.826851 7.503307 2.169451 3.451244 7.009065 8.471431 1.093240 2.188172 8.248295 4.372698 7.083172 9.520381 0.000000 7.273353 4.967494 4.585805 5.334489 5.810144 3.919974 3.421395 6.120218 7.013321 3.426314 2.175630 7.498324 8.256230 2.171433 1.093937 8.458482 2.537359 7.922990 9.176807 2.518735 0.000000 4.967497 7.273352 5.334491 4.585808 3.919980 5.810149 6.120221 3.421397 3.426313 7.013322 7.498326 2.175631 2.171435 8.256232 8.458482 1.093937 7.922997 2.537365 2.518734 9.176809 9.511992 0.000000 C12H6Cl2O2 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 0 247.03319999999985 AuxInfo=1/0/N:15,16,14,13,11,12,10,9,7,8,6,5,2,1,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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:22ClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;s4;s3s6;s4s5;s1s5;s2s6;s7;s8;s9;s10;s11s14;s12s13;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8045680 0.2779248 0.2065690 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= 6786 NPrTT= 34282 LenC2= 5976 LenP2D= 19808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.50D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 178 178 178 178 178 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1530.24296030568 -1530.23167935389 0.011280951794 -1530.39609217729 -0.164412823401 -1530.39538246966 0.000709707630 -1530.46366238139 -0.068279911732 -1530.46475677540 -0.001094394013 -1530.46510081818 -0.000344042773 -1530.46511996461 -0.000019146434 -1530.46512439598 -0.000004431367 -1530.46506839239 0.000056003586 -1530.46506864630 -0.000000253907 -1530.46506865790 -0.000000011602 -1530.46506879262 -0.000000134717 -1530.46506879671 -0.000000004098 -1530.46506879776 -0.000000001040 -1530.46506879783 -0.000000000074 -1530.46506879782 0.000000000006 -1530.46506880 17 1.525007128032e+03 -6.035706331785e+03 1.766797758857e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326987. IVT= 127186 IEndB= 127186 NGot= 402653184 MDV= 244701738 LenX= 244701738 LenY= 244665953 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= 17766 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161206637. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.15D-14 1.45D-09 XBig12= 5.01D+02 1.28D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.15D-14 1.45D-09 XBig12= 9.03D+01 2.15D+00. 66 vectors produced by pass 2 Test12= 1.15D-14 1.45D-09 XBig12= 8.40D-01 1.29D-01. 66 vectors produced by pass 3 Test12= 1.15D-14 1.45D-09 XBig12= 7.38D-04 3.78D-03. 65 vectors produced by pass 4 Test12= 1.15D-14 1.45D-09 XBig12= 2.61D-07 6.08D-05. 19 vectors produced by pass 5 Test12= 1.15D-14 1.45D-09 XBig12= 5.58D-11 8.16D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.45D-09 XBig12= 5.04D-15 9.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 350 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.362 -11.803 186.530 0.004 0.013 56.203 410.926 -0.321 402.371 0.006 0.031 81.538 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1065.200S Sat May 6 14:13:34 2017 -100.71448 -100.71448 -18.83798 -18.83798 -10.00137 -10.00136 -9.99843 -9.99842 -9.98395 -9.98394 -9.93298 -9.93298 -9.93213 -9.93212 -9.93096 -9.93096 -9.19329 -9.19329 -7.01949 -7.01949 -7.00525 -7.00524 -7.00459 -7.00459 -1.03778 -1.00534 -0.83691 -0.81929 -0.77959 -0.77679 -0.72290 -0.70708 -0.68275 -0.67955 -0.62099 -0.58816 -0.56607 -0.54958 -0.54558 -0.48582 -0.47230 -0.45156 -0.45122 -0.43720 -0.42548 -0.41180 -0.40835 -0.37818 -0.37171 -0.36993 -0.36650 -0.36538 -0.35155 -0.35026 -0.33283 -0.30894 -0.29692 -0.29670 -0.27723 -0.27526 -0.26100 -0.23986 -0.22262 -0.19516 -0.07274 -0.05962 -0.05823 -0.04348 -0.03384 -0.02974 0.02926 0.07226 0.08995 0.09543 0.10025 0.11768 0.12308 0.12386 0.13296 0.13385 0.15405 0.15569 0.19168 0.20555 0.20668 0.22316 0.23551 0.23693 0.25041 0.25174 0.26229 0.28129 0.29660 0.30291 0.31221 0.31307 0.32685 0.32797 0.33614 0.34665 0.34693 0.35565 0.35626 0.36473 0.36739 0.37277 0.37779 0.38007 0.38351 0.39843 0.40337 0.40423 0.41247 0.44347 0.45457 0.46146 0.47569 0.48106 0.50837 0.51406 0.55575 0.56154 0.58271 0.58572 0.59376 0.60230 0.60358 0.61962 0.64960 0.65668 0.66730 0.68526 0.71581 0.71596 0.72340 0.73344 0.74801 0.77315 0.85043 0.85879 0.88186 0.88373 0.90996 0.91248 0.94138 0.94346 0.96264 0.98526 1.00865 1.01909 1.04564 1.08180 1.12106 1.13976 1.15302 1.17276 1.20271 1.22907 1.25680 1.29490 1.42560 1.47312 1.74414 1.77981 5.86706 5.86800 5.89947 5.90109 5.90340 5.90693 8.81453 8.84797 22.21439 22.27083 22.51028 22.51097 22.53190 22.55557 22.61367 22.62696 22.63672 22.63862 22.75478 22.75695 41.52899 41.53064 217.71714 217.75460 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 Cl Cl O O C C C C C C C C C C C C H H H H H H -0.015563 -0.015559 -0.263170 -0.263173 0.375832 0.375831 0.285319 0.285314 -0.311013 -0.311018 -0.380522 -0.380522 -0.251655 -0.251654 -0.209791 -0.209793 0.269178 0.269177 0.260096 0.260095 0.241295 0.241296 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 Cl Cl O O C C C C C C C C C C C C -0.015563 -0.015559 -0.263170 -0.263173 0.375832 0.375831 0.285319 0.285314 -0.311013 -0.311018 -0.111345 -0.111345 0.008441 0.008441 0.031505 0.031503 0.00000 1.59518410e-05 4.15961199e-06 6.12564371e-05 2.26361701e+02 -1.18026549e+01 1.86529525e+02 3.66120717e-03 1.27140291e-02 5.62033880e+01 -7.1031 -3.7014 0.0011 0.0012 0.0015 9.9829 40.2284 53.8158 125.2753 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 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 40.2284 53.8158 125.2753 146.2846 159.8092 200.0639 236.9064 267.5650 285.8029 332.5808 346.2648 389.2012 407.0026 487.3469 510.9601 517.0483 518.8923 529.7540 532.0044 574.2092 638.9489 670.6287 673.1431 690.7137 765.7610 768.7823 783.5306 805.1478 879.8310 881.3438 882.2987 896.2985 956.1054 956.3501 1052.9230 1059.6042 1108.4703 1117.4178 1162.1443 1164.9168 1201.3843 1217.5785 1224.3024 1271.5108 1368.9242 1390.7889 1429.1709 1442.5550 1451.4072 1456.8009 1574.7028 1581.1762 1601.3374 1627.8114 3156.1079 3156.1884 3173.9400 3173.9822 3185.7956 3185.8177 8.9606 9.0200 12.7180 9.6171 20.6373 4.8896 5.6141 6.1223 6.8832 7.8027 8.0082 10.4146 8.7365 6.9054 4.5309 4.6295 5.0153 4.8602 8.9503 13.3567 7.0831 4.5983 8.0175 4.3534 1.3009 1.3504 7.5218 6.4767 7.6089 1.3585 1.3600 10.3511 1.3048 1.3043 2.2022 1.9516 4.8412 5.4710 1.2446 1.2856 2.0888 1.6984 2.2261 2.9475 10.9933 7.2534 2.5097 3.0004 3.9585 3.3232 7.4441 7.7584 8.1368 9.0358 1.0871 1.0872 1.0927 1.0927 1.0996 1.0996 0.0085 0.0154 0.1176 0.1213 0.3105 0.1153 0.1856 0.2582 0.3313 0.5085 0.5657 0.9295 0.8527 0.9663 0.6970 0.7292 0.7956 0.8036 1.4925 2.5947 1.7038 1.2185 2.1404 1.2237 0.4494 0.4702 2.7207 2.4737 3.4703 0.6217 0.6238 4.8994 0.7028 0.7029 1.4385 1.2910 3.5047 4.0248 0.9904 1.0279 1.7762 1.4835 1.9659 2.8077 12.1377 8.2663 3.0202 3.6787 4.9131 4.1554 10.8758 11.4283 12.2934 14.1067 6.3799 6.3807 6.4856 6.4859 6.5752 6.5752 1.8766 1.9946 1.2810 0.0000 0.0000 0.9018 0.0000 0.0000 1.1474 0.7604 0.0000 7.5692 0.0000 0.0000 0.0076 0.0000 1.1894 0.0000 0.0000 0.0000 8.9424 21.7402 14.5069 0.0000 155.2815 0.0000 0.0000 35.5549 0.0000 0.0000 2.1218 219.6375 0.0001 3.1446 0.0000 27.7242 0.0000 17.5821 1.9908 0.0000 0.0000 12.1107 0.0000 392.4346 29.0902 0.0000 0.0000 398.5273 0.0000 242.9859 95.2225 0.0000 0.0000 14.9648 0.0083 10.5992 2.7309 0.0003 8.1153 0.0107 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 0.37 0.00 0.00 0.37 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 0.18 0.00 0.00 0.18 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.21 0.00 0.00 -0.21 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.36 0.00 0.00 -0.36 0.00 0.00 -0.29 0.00 0.00 -0.29 0.00 0.00 0.26 0.00 0.00 0.26 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 -0.28 0.00 0.00 -0.28 0.00 0.00 -0.31 0.00 0.00 -0.31 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.40 0.00 0.00 -0.40 0.28 -0.17 0.00 0.28 -0.17 0.00 -0.06 0.16 0.00 -0.06 0.16 0.00 -0.05 0.14 0.00 -0.05 0.14 0.00 -0.08 0.15 0.00 -0.08 0.15 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.19 0.09 0.00 -0.19 0.09 0.00 -0.14 -0.06 0.00 -0.14 -0.06 0.00 -0.20 -0.02 0.00 -0.20 -0.02 0.00 -0.28 0.15 0.00 -0.28 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