Gaussian 09 GINC-KIMIK2133 CBGUSER 000039732 EM64L-G09RevD.01 7-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 317.93919999999986 0 1 AuxInfo=1/0/N:17,14,12,11,18,16,15,13,8,7,10,9,4,3,2,1,6,5/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:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s7;s8;s1s9;s10;s2s11;s3s12s15;s13;s4s14s17;s11;s12;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26350.inp" -scrdir="/scratch/" chk=000039732.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000039732 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 14 14 15 17 17 13 15 16 18 7 9 8 10 8 11 12 10 13 14 15 19 16 20 17 18 21 16 18 22 1.7257 1.7291 1.7293 1.7211 1.3719 1.3719 1.3718 1.3719 1.394 1.3945 1.3944 1.3942 1.3944 1.3944 1.3951 1.0875 1.3952 1.0875 1.3951 1.3952 1.0874 1.396 1.396 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 5 5 8 6 6 7 5 5 10 6 6 9 7 7 15 8 8 16 1 1 9 10 10 18 2 2 11 3 3 12 13 13 18 4 4 14 5 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 9 10 8 11 11 7 12 12 10 13 13 9 14 14 15 19 19 16 20 20 9 17 17 18 21 21 11 16 16 12 15 15 18 22 22 14 17 17 115.7223 115.7223 122.1415 117.657 120.2015 122.142 117.657 120.201 122.1362 117.6684 120.1954 122.1357 117.6698 120.1944 119.6619 119.6142 120.7239 119.6618 119.6293 120.7089 121.5295 118.7994 119.671 119.6711 119.802 120.527 117.7143 122.149 120.1367 117.7641 122.0988 120.1371 120.1335 120.0403 119.8262 119.9173 119.9481 120.1346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 10 10 8 8 5 5 11 11 5 5 8 8 6 6 7 7 5 5 13 13 5 5 10 10 6 6 9 9 7 7 19 19 8 8 20 20 1 1 9 9 10 10 21 21 2 2 11 11 13 13 22 22 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 7 7 9 9 8 8 10 10 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 8 11 10 13 7 12 9 14 6 12 6 12 15 19 15 19 16 20 16 20 6 14 6 14 1 17 1 17 18 21 18 21 2 16 2 16 3 15 3 15 18 22 18 22 4 17 4 17 3 12 3 12 4 14 4 14 0.0097 -179.9904 -0.0194 179.9911 -0.0088 179.9909 -0.0009 -179.9959 0.0045 -179.9953 -179.9954 0.0048 179.9953 0.0027 -0.0048 -179.9974 179.9955 -0.0092 -0.0048 179.9905 0.0157 -179.9894 -179.995 -0.0001 0.0989 179.9945 -179.8909 0.0048 179.9905 -0.0162 -0.0046 179.9887 -179.9815 0.0048 0.0111 179.9973 179.9803 0.0048 -0.015 -179.9905 179.8938 -0.0703 -0.0048 -179.9689 179.9576 0.0046 -0.0356 -179.9886 0.0064 179.9808 -179.9792 -0.0048 -179.9529 0.0001 0.0113 179.9642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8778 NPrTT= 43164 LenC2= 7126 LenP2D= 22704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.18D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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 0.02145 0.02145 0.02146 0.02146 0.02148 0.02148 0.02149 0.02149 0.02153 0.02153 0.02158 0.02158 0.02158 0.02158 0.02159 0.02159 0.15583 0.16000 0.16002 0.16017 0.16295 0.23242 0.23673 0.23996 0.24479 0.25000 0.25000 0.25000 0.25000 0.25000 0.25010 0.25043 0.25432 0.29358 0.32594 0.32836 0.33196 0.35025 0.35101 0.35113 0.35209 0.39223 0.42421 0.42479 0.42558 0.45072 0.45811 0.46392 0.46495 0.46499 0.46520 0.46938 0.47371 0.48340 0.49800 0.50614 0.51404 RFO step: Lambda=-5.46033082D-06. 1 2 0.00070072 0.00000034 0.00000026 0.00000017 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 3.41268 3.41396 3.41430 3.42730 2.67946 2.67422 2.68054 2.67964 2.67685 2.64749 2.64735 2.68153 2.65975 2.65093 2.66742 2.06480 2.66756 2.06472 2.66662 2.66232 2.06378 2.66768 2.65841 2.06402 2.01905 2.02545 2.13184 2.05164 2.09970 2.12939 2.05352 2.10028 2.13774 2.07450 2.07094 2.12289 2.04180 2.11849 2.08567 2.08585 2.11166 2.08556 2.08712 2.11051 2.08108 2.08392 2.11819 2.06305 2.08725 2.13289 2.06671 2.11872 2.09775 2.06641 2.11936 2.09741 2.06220 2.10098 2.12001 2.07421 2.07547 2.13351 0.00007 -3.14152 -0.00007 3.14156 -0.00008 3.14152 0.00009 -3.14155 0.00000 3.14158 3.14159 -0.00001 -3.14157 0.00002 0.00002 -3.14157 3.14158 -0.00001 0.00000 3.14159 -0.00002 -3.14156 3.14154 0.00000 -0.00010 3.14149 3.14152 -0.00007 -3.14149 0.00002 0.00005 3.14157 -3.14159 -0.00001 0.00000 3.14158 3.14159 0.00001 0.00000 -3.14158 -3.14151 0.00006 0.00008 -3.14154 3.14154 -0.00004 0.00003 -3.14155 0.00000 3.14158 -3.14158 0.00000 3.14158 -0.00003 0.00002 -3.14159 0.00006 -0.00047 -0.00047 0.00037 0.00009 -0.00074 -0.00019 -0.00008 -0.00072 0.00021 0.00026 -0.00040 -0.00007 0.00022 -0.00020 -0.00006 -0.00020 -0.00006 -0.00023 -0.00048 -0.00005 -0.00019 0.00017 -0.00015 -0.00017 -0.00030 0.00009 -0.00022 0.00012 0.00013 -0.00014 0.00001 0.00013 -0.00007 -0.00006 0.00012 -0.00014 0.00003 -0.00013 0.00002 0.00010 -0.00010 0.00001 0.00009 0.00004 -0.00024 0.00019 -0.00008 0.00008 0.00000 -0.00020 0.00016 0.00003 -0.00021 0.00015 0.00006 -0.00026 0.00012 0.00014 -0.00014 -0.00004 0.00018 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 0.00117 0.00079 0.00078 0.00170 0.00062 0.00015 0.00048 0.00062 -0.00052 0.00015 0.00016 -0.00042 -0.00022 0.00022 -0.00018 -0.00018 -0.00016 -0.00019 -0.00014 -0.00037 -0.00026 -0.00069 -0.00050 -0.00025 -0.00055 -0.00056 0.00031 -0.00043 0.00012 0.00023 -0.00031 0.00008 0.00035 0.00015 -0.00050 0.00022 -0.00034 0.00012 -0.00030 0.00018 0.00012 -0.00030 0.00018 0.00012 -0.00042 -0.00053 0.00095 -0.00035 0.00016 0.00019 -0.00023 0.00003 0.00020 -0.00024 0.00003 0.00021 -0.00103 0.00050 0.00052 -0.00041 -0.00040 0.00081 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00004 -0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00034 -0.00182 -0.00182 0.00032 -0.00010 -0.00156 -0.00058 -0.00045 -0.00121 0.00041 0.00053 -0.00055 0.00006 0.00037 -0.00025 -0.00003 -0.00027 -0.00001 -0.00034 -0.00079 0.00007 0.00015 0.00085 -0.00025 -0.00041 -0.00077 0.00015 -0.00062 0.00046 0.00042 -0.00038 -0.00004 0.00027 -0.00032 0.00005 0.00034 -0.00037 0.00003 -0.00037 -0.00012 0.00049 -0.00020 -0.00019 0.00040 0.00039 -0.00062 0.00023 -0.00014 0.00033 -0.00018 -0.00066 0.00064 0.00002 -0.00071 0.00058 0.00013 -0.00050 0.00017 0.00033 -0.00040 0.00007 0.00033 -0.00001 -0.00002 0.00000 -0.00005 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00006 0.00000 0.00006 0.00013 0.00002 0.00009 -0.00012 -0.00001 -0.00007 0.00004 -0.00002 0.00001 -0.00002 0.00002 0.00003 -0.00001 0.00002 -0.00002 -0.00004 -0.00003 -0.00011 -0.00010 0.00010 0.00005 -0.00002 -0.00007 0.00000 0.00004 -0.00003 0.00000 -0.00001 0.00004 -0.00003 0.00003 0.00083 -0.00103 -0.00105 0.00201 0.00052 -0.00141 -0.00010 0.00017 -0.00173 0.00056 0.00068 -0.00097 -0.00016 0.00059 -0.00043 -0.00021 -0.00044 -0.00021 -0.00048 -0.00116 -0.00019 -0.00054 0.00036 -0.00050 -0.00096 -0.00133 0.00046 -0.00105 0.00058 0.00065 -0.00069 0.00004 0.00062 -0.00017 -0.00045 0.00056 -0.00071 0.00016 -0.00067 0.00007 0.00061 -0.00050 -0.00002 0.00052 -0.00003 -0.00114 0.00117 -0.00050 0.00049 0.00001 -0.00090 0.00068 0.00022 -0.00095 0.00061 0.00034 -0.00153 0.00067 0.00085 -0.00081 -0.00034 0.00114 -0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00005 0.00001 0.00008 0.00011 0.00004 0.00007 -0.00010 -0.00001 -0.00006 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00006 -0.00003 -0.00009 -0.00006 0.00007 0.00004 -0.00003 -0.00006 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00003 0.00000 3.41351 3.41292 3.41325 3.42931 2.67998 2.67282 2.68044 2.67981 2.67512 2.64805 2.64803 2.68057 2.65959 2.65152 2.66698 2.06458 2.66712 2.06451 2.66613 2.66116 2.06360 2.66714 2.65876 2.06353 2.01808 2.02413 2.13231 2.05059 2.10028 2.13005 2.05282 2.10031 2.13836 2.07433 2.07049 2.12345 2.04109 2.11865 2.08500 2.08592 2.11227 2.08505 2.08710 2.11103 2.08105 2.08278 2.11936 2.06255 2.08774 2.13289 2.06582 2.11940 2.09797 2.06546 2.11998 2.09775 2.06067 2.10165 2.12086 2.07340 2.07514 2.13465 0.00007 -3.14154 -0.00006 3.14152 -0.00007 3.14154 0.00007 -3.14153 0.00000 3.14158 -3.14158 0.00000 -3.14158 0.00001 0.00000 3.14159 3.14158 -0.00001 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00001 -0.00002 -3.14158 3.14156 0.00000 3.14159 0.00001 -0.00001 -3.14159 3.14158 0.00000 -0.00001 -3.14159 -3.14158 0.00000 0.00001 3.14159 -3.14157 0.00003 -0.00001 3.14159 -3.14158 0.00000 0.00000 3.14158 0.00000 -3.14158 3.14158 0.00000 3.14159 0.00001 -0.00001 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000738 0.000165 0.003418 0.000701 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.878707e-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 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 14 14 15 17 17 13 15 16 18 7 9 8 10 8 11 12 10 13 14 15 19 16 20 17 18 21 16 18 22 1.8059 1.8066 1.8068 1.8136 1.4179 1.4151 1.4185 1.418 1.4165 1.401 1.4009 1.419 1.4075 1.4028 1.4115 1.0926 1.4116 1.0926 1.4111 1.4088 1.0921 1.4117 1.4068 1.0922 -DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 7 8 5 5 8 6 6 7 5 5 10 6 6 9 7 7 15 8 8 16 1 1 9 10 10 18 2 2 11 3 3 12 13 13 18 4 4 14 5 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 9 10 8 11 11 7 12 12 10 13 13 9 14 14 15 19 19 16 20 20 9 17 17 18 21 21 11 16 16 12 15 15 18 22 22 14 17 17 115.6829 116.05 122.1457 117.5504 120.304 122.0052 117.6578 120.337 122.4836 118.8601 118.6563 121.6326 116.9867 121.3807 119.5003 119.5105 120.9892 119.4935 119.5829 120.9235 119.2371 119.3998 121.3631 118.2039 119.5907 122.2053 118.4138 121.3938 120.1924 118.3966 121.4306 120.1728 118.1551 120.3773 121.4676 118.8433 118.9158 122.2409 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 9 9 7 7 10 10 8 8 5 5 11 11 5 5 8 8 6 6 7 7 5 5 13 13 5 5 10 10 6 6 9 9 7 7 19 19 8 8 20 20 1 1 9 9 10 10 21 21 2 2 11 11 13 13 22 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 7 7 9 9 8 8 10 10 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 8 11 10 13 7 12 9 14 6 12 6 12 15 19 15 19 16 20 16 20 6 14 6 14 1 17 1 17 18 21 18 21 2 16 2 16 3 15 3 15 18 22 18 22 4 17 4 17 3 12 3 12 4 14 4 0.0043 -179.9956 -0.0038 179.9981 -0.0044 179.996 0.0049 -179.9976 -0.0002 179.9994 -180.0003 -0.0007 -179.999 0.001 0.0011 180.0011 179.9995 -0.0005 -0.0001 -180.0001 -0.0009 180.0018 -180.0027 -0.0001 -0.0059 -180.0058 179.9959 -0.004 180.0057 0.001 0.0031 -180.0015 180.0001 -0.0007 0.0002 -180.0007 -180.0003 0.0005 -0.0003 180.0005 -179.9951 0.0033 0.0047 180.0032 -180.0032 -0.0023 0.0016 180.0025 -0.0002 -180.001 180.0007 -0.0001 179.9993 -0.0016 0.0009 -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 0 317.93919999999986 AuxInfo=1/0/N:17,14,12,11,18,16,15,13,8,7,10,9,4,3,2,1,6,5/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:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s7;s8;s1s9;s10;s2s11;s3s12s15;s13;s4s14s17;s11;s12;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.595051 0.000000 8.826441 3.235001 0.000000 5.382742 10.589342 10.103252 0.000000 2.945021 5.040914 5.886311 5.878463 0.000000 5.147977 5.886034 5.041803 5.066530 2.853702 0.000000 4.315604 3.983609 4.514686 6.621892 1.371900 2.420724 0.000000 5.228129 4.514482 3.984295 6.285548 2.420789 1.371819 1.394001 0.000000 2.727497 6.266994 6.617706 4.507338 1.371850 2.420925 2.323302 2.709491 0.000000 4.018619 6.617187 6.267815 3.996755 2.420859 1.371932 2.709456 2.323301 1.394201 0.000000 5.076057 2.679469 4.028519 7.997789 2.367004 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22403 0.97468 1.00936 1.09425 0.91763 1.80410 1.78189 1.80242 0.22658 0.22849 0.22744 0.94782 0.66421 0.91832 0.93627 0.50387 0.95227 0.74382 1.22403 0.97459 1.00960 1.09231 0.91837 1.78876 1.79734 1.80244 0.22784 0.22726 0.22748 0.75232 0.86077 0.91810 0.63317 0.80327 0.95580 0.74382 1.22403 0.97458 1.00961 1.09219 0.91852 1.78878 1.79731 1.80244 0.22784 0.22727 0.22748 0.75260 0.86036 0.91814 0.63394 0.80306 0.95608 0.74382 1.22404 0.97445 1.00976 1.09013 0.92285 1.78782 1.79849 1.80250 0.22789 0.22711 0.22749 0.74076 0.87555 0.91871 0.61659 0.83654 0.95889 1.13220 0.85940 0.94288 0.89310 0.98265 1.19241 1.30866 0.11873 0.34447 0.45321 1.13220 0.85941 0.94263 0.89453 0.98439 1.19045 1.30899 0.11787 0.35299 0.45399 1.17425 0.81398 0.77230 0.23017 0.83762 0.89865 0.87312 -0.10070 0.02457 0.20819 1.17425 0.81398 0.77205 0.23228 0.83660 0.89959 0.87385 -0.08662 0.02828 0.21015 1.17420 0.81395 0.76831 0.19690 0.82677 0.89943 0.89461 -0.14818 -0.00356 0.19987 1.17425 0.81398 0.77305 0.22054 0.84085 0.89858 0.86774 -0.08799 -0.01886 0.20833 1.17427 0.81404 0.74618 0.55885 0.89674 0.95874 0.80154 -0.01257 0.18981 0.21790 1.17427 0.81404 0.74598 0.55649 0.89707 0.95754 0.80269 -0.01228 0.18760 0.21978 1.17427 0.81391 0.73567 0.73727 0.95698 0.80572 0.86180 0.08066 -0.06984 0.25753 1.17425 0.81406 0.74427 0.55963 0.89646 0.95695 0.80864 0.00140 0.19263 0.22270 1.17430 0.81395 0.74194 0.63711 0.84899 0.90205 0.86346 0.00367 -0.10929 0.24563 1.17430 0.81395 0.74177 0.63825 0.84872 0.90164 0.86414 0.00258 -0.10787 0.24538 1.17430 0.81403 0.74804 0.50873 0.93639 0.90814 0.80225 0.12792 -0.01453 0.21139 1.17432 0.81401 0.74934 0.61601 0.84368 0.92238 0.84486 -0.05331 -0.00803 0.25360 0.50789 0.19858 0.50831 0.20092 0.50925 0.20271 0.50995 0.20987 1.0122 0.5636 -0.0003 1.1586 -137.8056 -126.9339 -130.9092 -0.7950 -0.0025 0.0002 -5.9226 4.9490 0.9737 -0.7950 -0.0025 0.0002 84.9121 32.4057 0.0301 5.0502 -8.4420 0.0095 11.7970 7.0167 0.0000 -0.0013 -9150.9749 -1915.1047 -138.0591 -82.0282 0.1073 20.0412 -0.0202 0.1646 -0.0565 -1792.0415 -1547.5293 -364.8446 -0.0407 0.0138 -0.2473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.93919999999986 AuxInfo=1/0/N:17,14,12,11,18,16,15,13,8,7,10,9,4,3,2,1,6,5/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:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s7;s8;s1s9;s10;s2s11;s3s12s15;s13;s4s14s17;s11;s12;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.766343 0.000000 9.021125 3.294926 0.000000 5.554511 10.861014 10.353693 0.000000 2.991565 5.175534 6.035441 6.036005 0.000000 5.255203 6.035364 5.177405 5.182581 2.922752 0.000000 4.407898 4.080992 4.617881 6.798251 1.417910 2.479617 0.000000 5.337248 4.617184 4.080932 6.449144 2.480801 1.418480 1.416528 0.000000 2.779437 6.438686 6.791914 4.621359 1.415139 2.476884 2.398399 2.785951 0.000000 4.096260 6.799121 6.445972 4.082089 2.484576 1.418005 2.792906 2.406131 1.419007 0.000000 5.164816 2.771825 4.124730 8.180989 2.410569 3.753241 1.400989 2.443782 3.676380 4.193889 0.000000 6.691262 4.124148 2.771806 7.594760 3.753974 2.412363 2.444123 1.400916 4.186858 3.683521 2.831031 0.000000 1.805914 7.605809 8.186108 4.088804 2.430304 3.744029 3.693413 4.193060 1.407480 2.431077 4.839404 5.593962 0.000000 4.630600 8.181330 7.581854 2.781980 3.766125 2.404983 4.195672 3.679926 2.460599 1.402810 5.596637 4.816830 2.824691 0.000000 6.559431 1.806588 2.813772 9.116947 3.708291 4.228844 2.429569 2.810837 4.827967 5.038480 1.411536 2.447161 6.098019 6.404989 0.000000 7.214737 2.813110 1.806770 8.860589 4.228735 3.709711 2.811361 2.429486 5.031149 4.835616 2.447338 1.411610 6.411978 6.080844 1.411674 0.000000 2.784697 8.879025 9.132180 2.781298 3.735643 4.240021 4.855932 5.053881 2.457565 2.822686 6.108377 6.420973 1.411113 2.465449 7.285485 7.418469 0.000000 4.084938 9.101805 8.839422 1.813647 4.222428 3.692075 5.024227 4.818758 2.807712 2.412628 6.393233 6.068580 2.417358 1.408838 7.385936 7.248244 1.406768 0.000000 4.881554 2.907853 4.998565 8.634348 2.613036 4.635764 2.159796 3.430633 4.017846 4.828704 1.092644 3.923598 4.951803 6.212529 2.185063 3.443276 6.316795 6.821804 0.000000 7.477031 4.997251 2.906434 7.627752 4.637504 2.616737 3.431318 2.160473 4.823180 4.025032 3.923565 1.092601 6.203205 4.921183 3.442686 2.184400 6.845058 6.275501 5.016077 0.000000 5.722543 8.626992 7.601377 2.941860 4.643823 2.604551 4.823914 4.014394 3.443569 2.161850 6.201955 4.915512 3.916670 1.092106 6.822530 6.278323 3.461766 2.194887 6.937133 4.774284 0.000000 2.919001 9.782513 10.190674 2.928284 4.607196 5.332214 5.826355 6.119893 3.444641 3.914916 7.014047 7.496697 2.177849 3.457292 8.249018 8.458208 1.092234 2.185439 7.110991 7.936674 4.370623 0.000000 0.5845330 0.1259636 0.1036316 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= 199 199 199 199 199 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= 8778 NPrTT= 43164 LenC2= 7063 LenP2D= 22398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.77D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 198 198 198 198 198 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2448.96211204158 -2449.01908272869 -0.056970687115 -2449.16868966376 -0.149606935071 -2449.16602754454 0.002662119218 -2449.19604057168 -0.030013027140 -2449.19729527403 -0.001254702352 -2449.19746665133 -0.000171377301 -2449.19747557765 -0.000008926319 -2449.19747677361 -0.000001195955 -2449.19765277655 -0.000176002941 -2449.19765334238 -0.000000565829 -2449.19765307474 0.000000267637 -2449.19765344576 -0.000000371016 -2449.19765344952 -0.000000003765 -2449.19765345038 -0.000000000860 -2449.19765345047 -0.000000000089 -2449.19765345049 -0.000000000018 -2449.19765345 17 2.442677297346e+03 -9.149345839976e+03 2.579112681249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063899. IVT= 166874 IEndB= 166874 NGot= 4160749568 MDV= 3865082490 LenX= 3865082490 LenY= 3865033649 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.98245442e-01 2.21756896e-01 -1.36371014e-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 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.002576456 -0.036791538 0.000009004 -0.033060173 -0.018128065 0.000002290 -0.032924433 0.018287327 -0.000002476 0.036678513 0.021088079 -0.000002752 -0.001268153 -0.029206546 -0.000007175 0.002121738 0.029309933 -0.000011510 -0.023227219 -0.004480416 -0.000010813 -0.024773002 0.003953292 -0.000003714 0.012075582 -0.006042356 0.000025212 0.028245568 0.002578926 0.000037260 0.006896265 -0.003550681 0.000002857 0.006864361 0.003450080 -0.000007431 0.005970445 0.027010295 -0.000052862 -0.001878303 0.012025256 0.000001876 0.016178646 0.004822572 -0.000002234 0.015909885 -0.004882032 0.000017954 0.014905655 -0.003388651 0.000007015 -0.028276617 -0.017229018 -0.000003712 0.000890074 -0.003300471 -0.000000017 0.000773766 0.003370032 -0.000003433 -0.002133523 0.003888841 0.000000339 0.002607379 -0.002784859 0.000004323 0.036791538 0.013962428 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2449.21793690023 -2449.21799517567 -0.000058275436 -2449.21798487830 0.000010297366 -2449.21800890321 -0.000024024907 -2449.21800961163 -0.000000708424 -2449.21800966148 -0.000000049851 -2449.21800967327 -0.000000011785 -2449.21800967355 -0.000000000285 -2449.21800967368 -0.000000000128 -2449.21800967373 -0.000000000055 -2449.21800967 10 2.441292017373e+03 -9.073453986845e+03 2.542028269144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063899. IVT= 166874 IEndB= 166874 NGot= 4160749568 MDV= 3865082490 LenX= 3865082490 LenY= 3865033649 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= 24310 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 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 -100.728744 -100.726978 -100.726657 -100.725308 -18.853324 -18.853008 -10.017472 -10.016368 -10.014137 -10.013852 -10.001902 -10.000469 -10.000141 -9.997831 -9.954131 -9.953619 -9.951816 -9.950617 -9.207509 -9.205842 -9.205519 -9.204284 -7.033856 -7.032118 -7.031802 -7.030320 -7.019401 -7.018698 -7.017706 -7.017387 -7.017117 -7.016789 -7.016165 -7.015797 -1.053019 -1.020775 -0.861054 -0.849564 -0.815419 -0.800253 -0.798628 -0.775196 -0.732353 -0.718249 -0.699369 -0.681813 -0.630430 -0.611552 -0.584282 -0.566514 -0.546352 -0.505724 -0.485453 -0.469441 -0.463828 -0.452795 -0.444321 -0.434835 -0.427185 -0.397309 -0.397220 -0.394264 -0.386941 -0.384001 -0.378168 -0.377446 -0.368211 -0.333032 -0.325107 -0.318689 -0.314728 -0.299382 -0.293518 -0.286923 -0.280598 -0.278703 -0.260497 -0.252593 -0.238391 -0.206843 -0.087155 -0.078732 -0.076054 -0.066528 -0.058806 -0.048849 -0.019111 -0.003470 0.003242 0.055244 0.078094 0.078611 0.092034 0.115862 0.119944 0.128152 0.133850 0.152054 0.168913 0.176897 0.182755 0.201936 0.218671 0.220423 0.243962 0.248928 0.257600 0.273746 0.288319 0.289178 0.297301 0.301314 0.311375 0.312380 0.319345 0.323872 0.329980 0.341934 0.342502 0.345427 0.357876 0.358038 0.367789 0.369840 0.377446 0.385452 0.389464 0.393206 0.409258 0.416432 0.433109 0.451625 0.466600 0.467586 0.483181 0.495136 0.501790 0.517243 0.546331 0.560928 0.568118 0.574415 0.589745 0.609105 0.616985 0.627491 0.635995 0.644831 0.654184 0.657059 0.679430 0.681246 0.695951 0.700444 0.713867 0.716848 0.730599 0.784194 0.799079 0.830435 0.845157 0.852295 0.856387 0.860875 0.889951 0.921293 0.933405 0.937323 0.950346 0.968623 0.989971 1.010891 1.017462 1.067271 1.090555 1.117114 1.143568 1.160082 1.194747 1.227124 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0.17773 -0.26354 -0.97697 2.11374 -2.38070 -0.85027 -2.25733 -1.41952 -0.44956 -0.07577 0.00074 0.00000 0.00000 0.00001 0.00000 0.02585 -0.07240 0.03081 -0.12470 0.04080 0.01488 0.00850 -0.21244 -0.29944 -0.08044 0.00013 -0.07834 -0.02741 -0.03698 -0.10183 0.11968 0.08434 -0.05911 0.00578 -0.00988 0.01038 -0.04442 0.09495 -0.04193 -0.03010 -0.04522 -0.06021 -0.01465 0.00008 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22400 0.97494 1.00969 1.09508 0.92351 1.80396 1.78062 1.80257 0.22685 0.22902 0.22766 0.94282 0.64211 0.91750 0.95129 0.53396 0.96647 0.74384 1.22400 0.97489 1.00983 1.09449 0.92137 1.78729 1.79733 1.80260 0.22833 0.22753 0.22767 0.72875 0.85714 0.91779 0.65110 0.82872 0.96759 0.74384 1.22400 0.97488 1.00984 1.09438 0.92151 1.78745 1.79718 1.80260 0.22832 0.22754 0.22767 0.73068 0.85515 0.91779 0.65392 0.82630 0.96781 0.74384 1.22401 0.97474 1.01012 1.09128 0.92811 1.78689 1.79786 1.80263 0.22842 0.22752 0.22775 0.72287 0.86299 0.91719 0.65060 0.85654 0.97482 1.13233 0.85930 0.94893 0.91486 0.95754 1.16557 1.30905 0.15230 0.34946 0.46281 1.13233 0.85932 0.94753 0.91688 0.95994 1.16492 1.30843 0.15521 0.36270 0.46635 1.17434 0.81401 0.77034 0.27582 0.82030 0.88377 0.86433 -0.09424 -0.00225 0.21312 1.17434 0.81401 0.77032 0.27583 0.81855 0.88510 0.86401 -0.07306 -0.00198 0.21409 1.17429 0.81400 0.76531 0.24659 0.81403 0.88267 0.88271 -0.14875 -0.02394 0.20504 1.17436 0.81400 0.77206 0.27401 0.82101 0.88266 0.85725 -0.07731 -0.04704 0.21550 1.17430 0.81407 0.74726 0.56670 0.88720 0.95878 0.79692 -0.00349 0.18445 0.22067 1.17430 0.81407 0.74711 0.56373 0.88735 0.95743 0.79833 -0.00457 0.18308 0.22280 1.17440 0.81392 0.73351 0.77295 0.94124 0.77022 0.85099 0.04543 -0.05419 0.25758 1.17429 0.81408 0.74594 0.56701 0.88641 0.95734 0.80392 0.01623 0.18437 0.22266 1.17442 0.81399 0.73912 0.67424 0.82001 0.88346 0.85152 0.00531 -0.12410 0.24617 1.17442 0.81399 0.73903 0.67487 0.82041 0.88255 0.85183 0.00470 -0.12294 0.24593 1.17433 0.81407 0.74986 0.52437 0.93313 0.90019 0.79795 0.13891 -0.00294 0.21438 1.17446 0.81402 0.74711 0.65368 0.80972 0.90030 0.83496 -0.05214 -0.04338 0.25254 0.50420 0.20153 0.50465 0.20401 0.50498 0.20332 0.50560 0.20831 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 Cl Cl O O C C C C C C C C C C C C H H H H 0.004108 0.009752 0.009131 -0.028205 -0.252133 -0.273610 0.280451 0.258789 0.388051 0.313495 -0.346860 -0.343620 -0.306051 -0.372247 -0.084133 -0.084792 -0.244246 -0.091266 0.294264 0.291339 0.291703 0.286083 0.00000 4.12270811e-01 2.51174607e-01 -2.57654338e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0479 0.6384 0.0000 1.2270 -140.1737 -127.6168 -131.9352 -1.0382 -0.0003 -0.0002 -6.9318 5.6251 1.3067 -1.0382 -0.0003 -0.0002 90.1138 34.7172 -0.0068 3.9274 -12.2480 -0.0018 12.7144 7.2395 -0.0024 0.0007 -9646.4330 -2000.2814 -139.7736 -111.7378 -0.0687 18.4814 0.0599 -0.0664 0.0694 -1883.7182 -1627.7215 -381.6212 0.0188 -0.0226 -2.2966 0 -2449.2180097 9.86E-9 3.444E-4 -5.1536306,4.182137,0.9714936,-0.7718949,-0.0002097,-0.0001146 C01 [X(C12H4Cl4O2)] 0.4122708 0.2511746 -0.0000026 @ 0.000085017 -0.000057514 -0.000001888 0.000454826 0.000145668 -0.000000304 0.000452383 -0.000162062 -0.000000258 0.000298801 0.000216652 0.000000255 0.000681670 0.000070932 0.000002037 -0.000098672 0.000214061 0.000001786 0.000053001 0.001188653 0.000000986 0.000505330 -0.001014445 -0.000000253 -0.000698454 0.000048837 -0.000000769 -0.000267690 -0.000749722 -0.000002025 -0.000377638 -0.000378613 -0.000000663 -0.000472468 0.000312625 -0.000000164 -0.000067937 0.000517172 -0.000000967 0.000567358 0.000143764 -0.000004020 -0.000211316 0.000081464 0.000000895 -0.000181375 -0.000079102 0.000000504 0.000319705 -0.000602712 0.000003789 -0.001026262 0.000078190 -0.000000524 0.000038901 0.000059352 -0.000000351 0.000033548 -0.000061031 -0.000000062 0.000039987 -0.000043123 0.000001206 -0.000128714 0.000070954 0.000000792 317.93919999999986 AuxInfo=1/0/N:17,14,12,11,18,16,15,13,8,7,10,9,4,3,2,1,6,5/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:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s7;s8;s1s9;s10;s2s11;s3s12s15;s13;s4s14s17;s11;s12;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000039732 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H4Cl4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.93919999999986 0 1 AuxInfo=1/0/N:17,14,12,11,18,16,15,13,8,7,10,9,4,3,2,1,6,5/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:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s7;s8;s1s9;s10;s2s11;s3s12s15;s13;s4s14s17;s11;s12;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26937.inp" -scrdir="/scratch/" chk=000039732-Freq.chk nprocshared=8 mem=31GB #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 000039732 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.001189 0.000344 0.003995 0.001075 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -6.383695e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1640.9157231338 220 496 220 80 80 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 0 317.93919999999986 AuxInfo=1/0/N:17,14,12,11,18,16,15,13,8,7,10,9,4,3,2,1,6,5/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:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s7;s8;s1s9;s10;s2s11;s3s12s15;s13;s4s14s17;s11;s12;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.766344 0.000000 9.021125 3.294926 0.000000 5.554510 10.861014 10.353693 0.000000 2.991566 5.175534 6.035440 6.036005 0.000000 5.255202 6.035365 5.177405 5.182581 2.922751 0.000000 4.407898 4.080992 4.617881 6.798251 1.417909 2.479617 0.000000 5.337248 4.617184 4.080931 6.449144 2.480800 1.418480 1.416528 0.000000 2.779437 6.438686 6.791915 4.621359 1.415139 2.476884 2.398399 2.785951 0.000000 4.096260 6.799121 6.445972 4.082089 2.484576 1.418005 2.792906 2.406131 1.419007 0.000000 5.164817 2.771825 4.124730 8.180989 2.410569 3.753241 1.400990 2.443782 3.676381 4.193889 0.000000 6.691261 4.124148 2.771806 7.594760 3.753973 2.412363 2.444123 1.400915 4.186858 3.683520 2.831031 0.000000 1.805914 7.605809 8.186108 4.088804 2.430304 3.744028 3.693413 4.193060 1.407480 2.431077 4.839404 5.593961 0.000000 4.630599 8.181331 7.581854 2.781980 3.766125 2.404983 4.195673 3.679926 2.460599 1.402810 5.596637 4.816830 2.824691 0.000000 6.559432 1.806588 2.813772 9.116947 3.708290 4.228844 2.429569 2.810837 4.827967 5.038480 1.411536 2.447161 6.098018 6.404989 0.000000 7.214737 2.813111 1.806770 8.860588 4.228734 3.709711 2.811361 2.429485 5.031149 4.835616 2.447338 1.411609 6.411977 6.080844 1.411675 0.000000 2.784696 8.879025 9.132181 2.781298 3.735644 4.240021 4.855932 5.053882 2.457565 2.822686 6.108378 6.420973 1.411113 2.465448 7.285485 7.418468 0.000000 4.084938 9.101805 8.839422 1.813648 4.222427 3.692075 5.024226 4.818758 2.807711 2.412628 6.393233 6.068580 2.417358 1.408837 7.385936 7.248243 1.406768 0.000000 4.881554 2.907853 4.998565 8.634348 2.613036 4.635764 2.159795 3.430633 4.017846 4.828704 1.092644 3.923598 4.951802 6.212529 2.185063 3.443276 6.316795 6.821803 0.000000 7.477031 4.997251 2.906433 7.627752 4.637504 2.616737 3.431318 2.160473 4.823180 4.025032 3.923565 1.092601 6.203205 4.921184 3.442686 2.184399 6.845058 6.275502 5.016077 0.000000 5.722543 8.626992 7.601377 2.941859 4.643823 2.604551 4.823914 4.014395 3.443569 2.161850 6.201955 4.915512 3.916670 1.092107 6.822531 6.278323 3.461766 2.194887 6.937133 4.774285 0.000000 2.919001 9.782513 10.190674 2.928283 4.607197 5.332213 5.826355 6.119893 3.444641 3.914916 7.014047 7.496696 2.177849 3.457291 8.249018 8.458207 1.092233 2.185439 7.110991 7.936674 4.370622 0.000000 C12H4Cl4O2 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 0 317.93919999999986 AuxInfo=1/0/N:17,14,12,11,18,16,15,13,8,7,10,9,4,3,2,1,6,5/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:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s7;s8;s1s9;s10;s2s11;s3s12s15;s13;s4s14s17;s11;s12;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.5845331 0.1259636 0.1036316 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= 8778 NPrTT= 43164 LenC2= 7063 LenP2D= 22398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.77D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 198 198 198 198 198 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2449.00972196849 -2449.05163045773 -0.041908489236 -2449.18295981612 -0.131329358391 -2449.17360554550 0.009354270619 -2449.20174334917 -0.028137803668 -2449.21765434326 -0.015910994096 -2449.21786021475 -0.000205871482 -2449.21787069702 -0.000010482275 -2449.21787571199 -0.000005014973 -2449.21800878331 -0.000133071314 -2449.21800926303 -0.000000479725 -2449.21800893747 0.000000325564 -2449.21800941840 -0.000000480934 -2449.21800942654 -0.000000008135 -2449.21800942752 -0.000000000980 -2449.21800942762 -0.000000000103 -2449.21800942768 -0.000000000056 -2449.21800943 17 2.441292018785e+03 -9.073454043327e+03 2.542028291980e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301064251. IVT= 167226 IEndB= 167226 NGot= 4160749568 MDV= 3865082138 LenX= 3865082138 LenY= 3865033297 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= 24310 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= 4160749124 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300904023. 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= 24310 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= 1.62D-14 1.45D-09 XBig12= 6.60D+02 1.44D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.62D-14 1.45D-09 XBig12= 1.22D+02 2.87D+00. 66 vectors produced by pass 2 Test12= 1.62D-14 1.45D-09 XBig12= 8.51D-01 1.34D-01. 66 vectors produced by pass 3 Test12= 1.62D-14 1.45D-09 XBig12= 2.51D-03 6.19D-03. 66 vectors produced by pass 4 Test12= 1.62D-14 1.45D-09 XBig12= 8.14D-07 9.28D-05. 23 vectors produced by pass 5 Test12= 1.62D-14 1.45D-09 XBig12= 1.34D-10 1.58D-06. 2 vectors produced by pass 6 Test12= 1.62D-14 1.45D-09 XBig12= 2.98D-14 1.62D-08. 1 vectors produced by pass 7 Test12= 1.62D-14 1.45D-09 XBig12= 1.12D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 356 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.731 -8.317 186.656 -0.002 -0.008 60.851 522.780 -17.771 403.826 -0.002 -0.018 87.772 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1033.099S Sun May 7 17:49:58 2017 -100.72874 -100.72698 -100.72666 -100.72531 -18.85332 -18.85301 -10.01747 -10.01637 -10.01414 -10.01385 -10.00190 -10.00047 -10.00014 -9.99783 -9.95413 -9.95362 -9.95182 -9.95062 -9.20751 -9.20584 -9.20552 -9.20428 -7.03386 -7.03212 -7.03180 -7.03032 -7.01940 -7.01870 -7.01771 -7.01739 -7.01712 -7.01679 -7.01616 -7.01580 -1.05302 -1.02077 -0.86105 -0.84956 -0.81542 -0.80025 -0.79863 -0.77520 -0.73235 -0.71825 -0.69937 -0.68181 -0.63043 -0.61155 -0.58428 -0.56651 -0.54635 -0.50572 -0.48545 -0.46944 -0.46383 -0.45279 -0.44432 -0.43484 -0.42718 -0.39731 -0.39722 -0.39426 -0.38694 -0.38400 -0.37817 -0.37745 -0.36821 -0.33303 -0.32511 -0.31869 -0.31473 -0.29938 -0.29352 -0.28692 -0.28060 -0.27870 -0.26050 -0.25259 -0.23839 -0.20684 -0.08715 -0.07873 -0.07605 -0.06653 -0.05881 -0.04885 -0.01911 -0.00347 0.00324 0.05524 0.07809 0.07861 0.09203 0.11586 0.11994 0.12815 0.13385 0.15205 0.16891 0.17690 0.18275 0.20194 0.21867 0.22042 0.24396 0.24893 0.25760 0.27375 0.28832 0.28918 0.29730 0.30131 0.31137 0.31238 0.31934 0.32387 0.32998 0.34193 0.34250 0.34543 0.35788 0.35804 0.36779 0.36984 0.37745 0.38545 0.38946 0.39321 0.40926 0.41643 0.43311 0.45162 0.46660 0.46759 0.48318 0.49514 0.50179 0.51724 0.54633 0.56093 0.56812 0.57442 0.58975 0.60910 0.61699 0.62749 0.63600 0.64483 0.65418 0.65706 0.67943 0.68125 0.69595 0.70044 0.71387 0.71685 0.73060 0.78419 0.79908 0.83044 0.84516 0.85229 0.85639 0.86088 0.88995 0.92129 0.93340 0.93732 0.95035 0.96862 0.98997 1.01089 1.01746 1.06727 1.09055 1.11711 1.14357 1.16008 1.19475 1.22712 1.25265 1.29014 1.37021 1.42670 1.72633 1.76721 5.83579 5.83819 5.84863 5.85922 5.87224 5.87644 5.88018 5.88701 5.89133 5.89814 5.90162 5.93861 8.71615 8.78099 8.84810 8.88814 22.19316 22.24491 22.45740 22.48133 22.50744 22.54799 22.59542 22.61927 22.63619 22.64371 22.74177 22.74484 41.51385 41.51538 217.60912 217.68021 217.76044 217.80248 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 Cl Cl O O C C C C C C C C C C C C H H H H 0.004108 0.009752 0.009131 -0.028205 -0.252133 -0.273610 0.280450 0.258790 0.388053 0.313493 -0.346859 -0.343620 -0.306051 -0.372246 -0.084134 -0.084792 -0.244248 -0.091266 0.294264 0.291339 0.291703 0.286083 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 O O C C C C C C C C C C C C 0.004108 0.009752 0.009131 -0.028205 -0.252133 -0.273610 0.280450 0.258790 0.388053 0.313493 -0.052596 -0.052281 -0.306051 -0.080543 -0.084134 -0.084792 0.041836 -0.091266 0.00000 4.12393045e-01 -2.50974056e-01 2.64088259e-06 3.10730651e+02 -8.31698364e+00 1.86655758e+02 -1.81683810e-03 -7.84108303e-03 6.08505287e+01 -3.7414 0.0007 0.0016 0.0018 5.4724 6.3276 27.6528 45.8770 99.9068 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 27.6451 45.8742 99.9064 118.9464 137.0669 155.3588 156.3127 183.3083 202.8664 206.0086 259.0832 263.8595 322.4875 334.4118 367.7270 377.9667 392.3533 444.1222 444.3118 514.5616 515.6461 519.6592 546.0322 567.6852 587.5255 630.1048 655.4640 676.3671 679.2913 733.7001 785.7411 828.2990 842.5241 844.0462 856.6700 869.7897 888.6511 929.3548 1069.1207 1097.3781 1104.8084 1133.5656 1199.1418 1216.8114 1221.5179 1274.4958 1352.6789 1362.3664 1377.5935 1401.1706 1446.8568 1465.9066 1567.2510 1578.7747 1594.5576 1628.6314 3181.9319 3183.9623 3187.7198 3189.1785 16.7060 19.6042 20.6566 10.5648 11.3726 10.5589 28.8155 28.7577 16.4539 5.1151 7.0096 18.6412 13.0838 9.0387 12.1267 15.0328 12.5082 8.4773 3.0988 5.0525 6.6713 8.4817 5.2761 10.7283 11.0498 9.2276 4.2081 4.9401 8.6056 7.4306 9.1377 6.7685 1.4108 1.4038 1.3888 1.3848 9.3320 10.7533 2.1435 1.6930 8.4090 4.0883 1.5463 3.6015 1.3077 4.7588 7.2244 10.0596 7.2358 5.2606 3.9815 4.0410 9.9157 8.3397 10.1786 8.9464 1.0925 1.0934 1.0930 1.0939 0.0075 0.0243 0.1215 0.0881 0.1259 0.1502 0.4148 0.5693 0.3990 0.1279 0.2772 0.7647 0.8017 0.5956 0.9661 1.2653 1.1345 0.9852 0.3604 0.7882 1.0451 1.3495 0.9268 2.0370 2.2473 2.1586 1.0652 1.3315 2.3396 2.3567 3.3239 2.7360 0.5901 0.5892 0.6005 0.6173 4.3420 5.4721 1.4436 1.2012 6.0474 3.0951 1.3101 3.1418 1.1497 4.5543 7.7883 11.0007 8.0906 6.0850 4.9107 5.1162 14.3500 12.2473 15.2483 13.9811 6.5168 6.5307 6.5438 6.5551 0.0066 0.0001 0.0105 0.0897 0.0333 1.0311 0.2375 0.0503 0.0984 0.2550 0.0012 0.2322 0.2273 0.0251 2.9541 7.8084 3.4169 11.7135 9.2233 0.4499 1.1996 1.9423 6.1239 6.0648 0.5562 3.4457 1.9652 6.2063 14.0818 7.1844 95.3824 24.7354 9.7769 20.9244 15.4397 62.0389 116.2141 131.4282 2.9414 103.9853 30.4393 41.5889 1.0482 0.5709 0.4533 258.8519 19.5471 82.2091 9.9288 86.8403 614.3299 318.5764 69.7137 26.7568 30.5296 22.8646 4.0521 1.3883 2.7869 2.6314 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.29 0.00 0.00 0.12 0.00 0.00 0.33 0.00 0.00 -0.36 0.00 0.00 -0.45 0.00 0.00 -0.23 0.00 0.00 -0.29 0.00 0.00 -0.21 0.00 0.00 -0.25 0.00 0.00 -0.06 0.00 0.00 -0.19 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.12 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 -0.23 0.00 0.00 -0.11 0.00 0.00 0.26 0.00 0.00 0.37 0.00 0.00 -0.34 0.00 0.00 0.43 0.00 0.00 -0.14 0.00 0.00 -0.17 0.00 0.00 -0.13 0.00 0.00 -0.17 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 0.00 -0.25 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 -0.13 0.00 0.00 -0.14 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 -0.05 0.00 0.00 -0.38 0.00 0.00 0.25 0.00 0.00 -0.21 0.00 0.00 0.21 0.41 0.10 0.00 -0.21 -0.22 0.00 0.15 -0.21 0.00 -0.21 -0.26 0.00 -0.02 0.23 0.00 -0.03 0.22 0.00 -0.05 0.20 0.00 -0.01 0.20 0.00 0.00 0.21 0.00 -0.04 0.20 0.00 -0.12 0.10 0.00 0.06 0.10 0.00 0.08 0.09 0.00 -0.12 0.10 0.00 -0.08 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