Gaussian 09 GINC-KIMIK2028 CBGUSER 000147613 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 241.0517999999999 0 1 AuxInfo=1/0/N:15,16,10,12,13,9,11,14,5,4,7,6,8,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:23ClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3s4;s3s5;s1s4s5;s4;s5;s6;s7;s9;s2s11s13;s10;s12s15;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8206.inp" -scrdir="/scratch/" chk=000147613.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000147613 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 12.0000000 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 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 4 4 5 5 5 6 7 9 9 10 10 11 11 12 12 13 13 15 15 16 8 14 6 7 6 8 9 7 8 10 11 12 13 17 15 18 14 19 16 20 14 21 16 22 23 1.7537 1.7214 1.3469 1.347 1.4051 1.3985 1.4058 1.405 1.3986 1.4058 1.3924 1.3923 1.3916 1.086 1.3916 1.0859 1.3969 1.0895 1.3971 1.0886 1.389 1.0866 1.3891 1.0857 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 6 6 6 8 7 7 8 3 3 4 3 3 5 1 1 4 4 4 13 5 5 15 6 6 14 7 7 16 9 9 14 2 2 11 10 10 16 12 12 15 3 4 4 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 9 9 8 10 10 4 11 11 5 12 12 4 5 5 13 17 17 15 18 18 14 19 19 16 20 20 14 21 21 11 13 13 16 22 22 15 23 23 120.0955 117.7728 120.4479 121.7793 117.773 120.4533 121.7737 121.8936 120.0676 118.0389 121.8934 120.0648 118.0417 119.7157 119.7125 120.5718 120.3796 122.8345 116.7859 120.3771 122.8516 116.7713 121.664 118.9291 119.4069 121.6648 119.7753 118.5599 119.5049 119.4537 121.0414 120.0054 120.0299 119.9647 119.5074 120.2716 120.221 119.9557 119.9406 120.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 7 7 6 6 8 8 9 9 6 6 9 9 6 6 8 8 8 8 10 10 7 7 10 10 7 7 8 8 3 3 4 4 3 3 5 5 4 4 17 17 5 5 18 18 6 6 19 19 7 7 20 20 9 9 21 21 10 10 22 22 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 6 6 7 7 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16 16 4 11 5 12 3 11 3 11 1 5 1 5 13 17 13 17 3 12 3 12 1 4 1 4 15 18 15 18 14 19 14 19 16 20 16 20 14 21 14 21 16 22 16 22 2 13 2 13 15 23 15 23 2 11 2 11 12 23 12 23 -0.0097 179.9951 0.0147 -180.0 0.0047 180.0 -179.9951 0.0002 179.9691 -0.0046 -0.0311 179.9952 0.0047 179.9924 -179.9951 -0.0074 -0.0144 -180.0 179.99 0.0044 -179.9645 0.0092 0.0311 -179.9952 0.0001 179.9966 -179.9954 0.0011 179.9904 0.0 -0.005 -179.9954 -179.9903 0.017 -0.0044 -179.9971 -0.0048 -179.9893 -179.9932 0.0223 -0.0047 179.9953 179.9986 -0.0014 179.9773 0.005 -0.0324 179.9953 -0.0001 -179.9941 179.9926 -0.0013 -179.9723 0.0 0.012 179.9843 0.0048 179.9987 -179.9952 -0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35335 LenC2= 6223 LenP2D= 20819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.01D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02058 0.02059 0.02066 0.02071 0.02106 0.02107 0.02108 0.02130 0.02135 0.02154 0.02156 0.02159 0.02166 0.02183 0.02183 0.02198 0.02200 0.02217 0.02217 0.02307 0.12459 0.16000 0.16000 0.16000 0.16001 0.16008 0.16066 0.19811 0.22004 0.22486 0.22652 0.24121 0.24547 0.24793 0.25000 0.25004 0.25010 0.25134 0.27443 0.31970 0.34872 0.34981 0.35218 0.35284 0.35288 0.35307 0.35359 0.38294 0.41604 0.41980 0.42303 0.44062 0.44819 0.45190 0.45471 0.45702 0.45961 0.46919 0.47019 0.47126 0.49574 0.54139 0.54895 RFO step: Lambda=-1.12677671D-05. 1 2 0.00096107 0.00000092 0.00000056 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 D57 D58 D59 D60 3.44995 3.43584 2.58462 2.58771 2.77433 2.67629 2.71780 2.77582 2.67889 2.71741 2.72145 2.72084 2.62671 2.06730 2.62924 2.06791 2.61661 2.06485 2.62796 2.06730 2.70997 2.06699 2.71802 2.06993 2.07015 2.06114 2.03174 2.07329 2.17816 2.03000 2.07573 2.17746 2.15622 2.05246 2.07451 2.15609 2.05813 2.06896 2.07472 2.07729 2.13117 2.11279 2.07700 2.09340 2.10423 2.07243 2.10653 2.08791 2.05379 2.14148 2.10937 2.04045 2.13336 2.08277 2.11087 2.08954 2.09181 2.05627 2.13511 2.10639 2.09166 2.08513 2.10169 2.09600 2.08549 -0.00002 3.14158 0.00001 -3.14158 0.00000 3.14158 3.14158 -0.00002 3.14157 0.00003 -0.00001 -3.14155 0.00001 -3.14157 3.14159 0.00001 0.00001 -3.14158 -3.14158 0.00002 -3.14157 -0.00004 0.00002 3.14155 -0.00001 3.14159 3.14158 0.00000 -3.14159 -0.00002 0.00001 3.14158 3.14158 0.00000 -0.00001 3.14159 0.00002 3.14158 -3.14159 -0.00002 0.00000 -3.14158 3.14158 0.00001 3.14158 0.00001 0.00002 -3.14155 0.00000 -3.14158 3.14158 0.00001 3.14159 -0.00003 0.00003 -3.14159 0.00001 3.14159 3.14159 -0.00002 0.00083 0.00050 -0.00069 -0.00053 -0.00097 -0.00052 -0.00027 -0.00102 -0.00070 -0.00028 -0.00023 -0.00059 -0.00002 -0.00008 -0.00015 -0.00008 -0.00015 -0.00008 -0.00003 -0.00003 -0.00066 -0.00017 -0.00040 -0.00012 -0.00013 0.00030 -0.00017 0.00033 -0.00015 -0.00012 0.00017 -0.00006 -0.00013 0.00015 -0.00002 -0.00016 0.00004 0.00012 -0.00008 -0.00020 0.00028 -0.00019 0.00013 0.00006 -0.00014 0.00023 -0.00008 -0.00025 0.00009 0.00016 -0.00005 0.00010 -0.00005 -0.00020 0.00018 0.00003 -0.00007 -0.00026 0.00033 -0.00005 0.00013 -0.00008 -0.00006 0.00014 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00259 0.00285 0.00006 0.00007 -0.00011 -0.00085 0.00021 -0.00021 -0.00091 0.00018 0.00068 0.00037 -0.00052 -0.00003 -0.00064 -0.00006 -0.00092 -0.00018 -0.00056 0.00002 -0.00004 -0.00029 0.00021 -0.00012 -0.00011 -0.00005 -0.00073 0.00012 0.00062 -0.00068 -0.00019 0.00087 0.00006 -0.00006 0.00000 0.00006 -0.00007 0.00001 -0.00068 -0.00067 0.00135 0.00016 -0.00136 0.00120 0.00013 -0.00127 0.00114 -0.00090 -0.00068 0.00158 0.00002 -0.00123 0.00121 -0.00078 0.00130 -0.00052 -0.00001 -0.00140 0.00140 0.00009 0.00054 -0.00063 -0.00007 0.00080 -0.00073 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00165 0.00018 -0.00130 -0.00099 -0.00190 -0.00045 -0.00061 -0.00201 -0.00084 -0.00064 -0.00076 -0.00142 0.00038 -0.00018 0.00019 -0.00016 0.00028 -0.00008 0.00033 -0.00007 -0.00118 -0.00026 -0.00071 -0.00021 -0.00024 0.00111 -0.00025 0.00119 -0.00094 -0.00006 0.00067 -0.00062 -0.00049 0.00053 -0.00004 -0.00063 0.00021 0.00043 0.00009 -0.00041 0.00032 -0.00094 0.00143 -0.00049 -0.00075 0.00203 -0.00128 -0.00068 0.00079 -0.00011 -0.00037 0.00137 -0.00100 -0.00023 0.00004 0.00019 -0.00038 -0.00032 0.00069 0.00005 0.00024 -0.00030 -0.00003 0.00019 -0.00016 0.00005 0.00003 -0.00004 -0.00002 0.00000 0.00002 0.00002 0.00004 0.00007 -0.00006 0.00005 -0.00008 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 -0.00006 0.00006 -0.00005 0.00007 0.00002 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00002 0.00001 -0.00006 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00005 -0.00005 0.00002 -0.00002 0.00001 0.00000 0.00003 0.00424 0.00303 -0.00124 -0.00092 -0.00202 -0.00130 -0.00040 -0.00222 -0.00175 -0.00046 -0.00009 -0.00105 -0.00014 -0.00021 -0.00045 -0.00021 -0.00064 -0.00027 -0.00023 -0.00005 -0.00122 -0.00055 -0.00050 -0.00033 -0.00035 0.00106 -0.00098 0.00131 -0.00032 -0.00074 0.00049 0.00025 -0.00043 0.00047 -0.00004 -0.00057 0.00013 0.00044 -0.00059 -0.00108 0.00167 -0.00078 0.00008 0.00070 -0.00062 0.00076 -0.00014 -0.00158 0.00010 0.00148 -0.00035 0.00014 0.00022 -0.00101 0.00134 -0.00033 -0.00038 -0.00172 0.00210 0.00014 0.00078 -0.00093 -0.00010 0.00099 -0.00090 0.00003 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00005 -0.00004 0.00004 -0.00006 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00005 0.00004 -0.00005 0.00005 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00003 3.45419 3.43888 2.58338 2.58679 2.77231 2.67499 2.71740 2.77360 2.67714 2.71694 2.72137 2.71979 2.62657 2.06709 2.62879 2.06770 2.61597 2.06458 2.62774 2.06725 2.70876 2.06644 2.71753 2.06960 2.06980 2.06219 2.03076 2.07459 2.17784 2.02927 2.07621 2.17771 2.15579 2.05293 2.07447 2.15552 2.05827 2.06940 2.07414 2.07620 2.13285 2.11201 2.07708 2.09410 2.10361 2.07318 2.10639 2.08633 2.05389 2.14296 2.10902 2.04059 2.13357 2.08176 2.11221 2.08921 2.09142 2.05455 2.13721 2.10653 2.09245 2.08421 2.10160 2.09699 2.08459 0.00001 -3.14159 -0.00001 3.14159 0.00000 -3.14159 -3.14159 0.00000 -3.14156 -0.00001 0.00003 3.14158 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 3.14156 0.00001 -0.00003 -3.14158 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 0.00000 3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 -3.14158 0.00000 0.00001 3.14159 0.00000 3.14159 -3.14159 0.00000 3.14158 0.00001 -0.00001 -3.14159 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001019 0.000233 0.004612 0.000962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.000319e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 4 4 5 5 5 6 7 9 9 10 10 11 11 12 12 13 13 15 15 16 8 14 6 7 6 8 9 7 8 10 11 12 13 17 15 18 14 19 16 20 14 21 16 22 23 1.8256 1.8182 1.3677 1.3694 1.4681 1.4162 1.4382 1.4689 1.4176 1.438 1.4401 1.4398 1.39 1.094 1.3913 1.0943 1.3847 1.0927 1.3907 1.094 1.4341 1.0938 1.4383 1.0954 1.0955 -DE/DX = 0.0008|-DE/DX = 0.0005|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.001|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.001|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0006|-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 = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0004|-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 A39 A40 6 6 6 8 7 7 8 3 3 4 3 3 5 1 1 4 4 4 13 5 5 15 6 6 14 7 7 16 9 9 14 2 2 11 10 10 16 12 12 15 3 4 4 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 9 9 8 10 10 4 11 11 5 12 12 4 5 5 13 17 17 15 18 18 14 19 19 16 20 20 14 21 21 11 13 13 16 22 22 15 23 23 118.0946 116.41 118.7906 124.7994 116.3107 118.9303 124.759 123.5424 117.5972 118.8604 123.5351 117.9223 118.5425 118.8729 119.0199 122.1072 121.0538 119.0034 119.9428 120.5636 118.7414 120.695 119.6284 117.6737 122.6979 120.8582 116.9094 122.2324 119.334 120.944 119.722 119.8517 117.8155 122.3328 120.6872 119.8435 119.4693 120.4182 120.0921 119.4897 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 D57 D58 D59 7 7 6 6 8 8 9 9 6 6 9 9 6 6 8 8 8 8 10 10 7 7 10 10 7 7 8 8 3 3 4 4 3 3 5 5 4 4 17 17 5 5 18 18 6 6 19 19 7 7 20 20 9 9 21 21 10 10 22 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 6 6 7 7 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16 4 11 5 12 3 11 3 11 1 5 1 5 13 17 13 17 3 12 3 12 1 4 1 4 15 18 15 18 14 19 14 19 16 20 16 20 14 21 14 21 16 22 16 22 2 13 2 13 15 23 15 23 2 11 2 11 12 23 12 -0.0012 -180.0008 0.0008 180.0006 -0.0001 -180.0005 -180.0008 -0.0011 -180.0013 0.0019 -0.0006 180.0026 0.0003 -179.9989 -180.0004 0.0004 0.0008 180.001 -179.9991 0.0011 180.001 -0.0022 0.001 -180.0023 -0.0006 179.9998 -180.0005 -0.0002 -179.9996 -0.0012 0.0007 179.9991 179.9995 -0.0002 -0.0007 179.9997 0.001 179.9994 180.0002 -0.0014 -0.0002 180.0007 -180.0006 0.0003 -180.0008 0.0006 0.0009 180.0023 -0.0001 180.0008 -180.0005 0.0005 179.9999 -0.0015 0.0015 -179.9999 0.0006 -180.0003 179.9997 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.0517999999999 AuxInfo=1/0/N:15,16,10,12,13,9,11,14,5,4,7,6,8,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:23ClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3s4;s3s5;s1s4s5;s4;s5;s6;s7;s9;s2s11s13;s10;s12s15;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.971088 0.000000 4.523717 5.074745 0.000000 2.731835 4.508000 2.405893 0.000000 2.731829 6.704149 2.405937 2.429328 0.000000 4.024201 4.011495 1.346890 1.405126 2.764901 0.000000 4.024111 6.304842 1.347043 2.764880 1.405026 2.334136 0.000000 1.753708 5.906148 2.770009 1.398539 1.398584 2.400344 2.400299 0.000000 3.026035 3.989651 3.681331 1.405782 3.725590 2.439793 4.170085 2.450094 0.000000 3.025891 8.098402 3.681477 3.725573 1.405819 4.170145 2.439804 2.450098 4.899990 0.000000 5.129096 2.705448 2.373225 2.398459 4.157275 1.392416 3.607986 3.665315 2.772100 5.562558 0.000000 5.128978 7.444938 2.373263 4.157184 2.398348 3.607868 1.392345 3.665241 5.562427 2.772160 4.746259 0.000000 4.414300 2.699209 4.168331 2.427272 4.856361 2.821650 4.996082 3.716149 1.391643 6.133750 2.412243 6.354910 0.000000 5.297187 1.721383 3.658828 2.786676 5.026789 2.435609 4.769641 4.184968 2.402095 6.408932 1.396892 6.012256 1.389019 0.000000 4.414159 9.005903 4.168534 4.856370 2.427279 4.996152 2.821699 3.716162 6.133760 1.391650 6.355076 2.412395 7.282926 7.375826 0.000000 5.297180 8.717499 3.659107 5.026908 2.786744 4.769775 2.435745 4.185082 6.409033 2.402205 6.012500 1.397108 7.375908 7.205061 1.389105 0.000000 2.625152 4.815353 4.591721 2.193414 4.136796 3.440439 4.863748 2.745097 1.085965 5.098244 3.857173 6.237919 2.116159 3.365259 6.431000 6.914575 0.000000 2.625260 8.632403 4.591902 4.136954 2.193553 4.863938 3.440451 2.745303 5.098478 1.085884 6.238172 3.857145 6.431215 6.914653 2.115937 3.365184 5.064103 0.000000 6.107896 2.844712 2.602923 3.386569 4.785606 2.143266 3.947049 4.540102 3.861592 6.162288 1.089527 4.850200 3.395169 2.152430 6.767902 6.208380 4.946478 6.949983 0.000000 6.113280 7.485441 2.617120 4.796983 3.391172 3.960875 2.151516 4.547712 6.174174 3.860518 4.865638 1.088585 6.781569 6.223296 3.388551 2.142689 6.960488 4.945129 4.722328 0.000000 4.989451 2.865919 5.254940 3.407969 5.822799 3.908212 6.057318 4.592503 2.145825 7.040251 3.404632 7.425693 1.086622 2.160261 8.246597 8.413007 2.415468 7.232009 4.301272 7.867705 0.000000 5.000974 10.063275 5.254188 5.828330 3.412659 6.059407 3.907385 4.599866 7.047344 2.153763 7.427279 3.398555 8.252392 8.416262 1.085688 2.150937 7.240844 2.428270 7.853458 4.283977 9.182368 0.000000 6.350549 9.600250 4.527096 6.081975 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4.652050 2.499007 0.000000 2.802414 6.876436 2.501052 2.479815 0.000000 4.146813 4.124513 1.367721 1.468112 2.825005 0.000000 4.149036 6.424903 1.369358 2.823845 1.468903 2.347297 0.000000 1.825634 6.066398 2.856669 1.416231 1.417607 2.451667 2.452187 0.000000 3.146410 4.090652 3.777276 1.438199 3.823068 2.501509 4.258315 2.529620 0.000000 3.150538 8.309724 3.780503 3.822354 1.437989 4.259415 2.503814 2.530184 5.058848 0.000000 5.302835 2.780150 2.401993 2.504067 4.265133 1.440130 3.654131 3.768428 2.855881 5.699008 0.000000 5.302365 7.580326 2.407217 4.263648 2.500360 3.656207 1.439807 3.766485 5.697721 2.852486 4.808407 0.000000 4.534190 2.792056 4.230468 2.462301 4.940762 2.863878 5.056404 3.784466 1.389994 6.273749 2.469370 6.454516 0.000000 5.432504 1.818170 3.666567 2.834479 5.095485 2.441898 4.788539 4.248279 2.437553 6.520740 1.384650 6.056609 1.434056 0.000000 4.540196 9.174788 4.225603 4.935569 2.457301 5.050683 2.857390 3.782393 6.270130 1.391332 6.447346 2.455223 7.393643 7.446640 0.000000 5.459007 8.852235 3.685951 5.116444 2.856588 4.808364 2.461904 4.271686 6.542339 2.459098 6.072196 1.390658 7.473407 7.248052 1.438316 0.000000 2.695262 4.947641 4.676020 2.188810 4.195238 3.491723 4.931237 2.784515 1.093967 5.226784 3.949841 6.356582 2.155649 3.434217 6.544194 7.031936 0.000000 2.694565 8.820353 4.676027 4.189445 2.186006 4.927942 3.492090 2.779984 5.221343 1.094292 6.354214 3.946777 6.540743 7.004563 2.165105 3.456430 5.158037 0.000000 6.267673 2.954009 2.592754 3.483328 4.868391 2.174756 3.958819 4.624195 3.948376 6.260573 1.092670 4.862103 3.472778 2.178490 6.816175 6.215993 5.042342 7.033468 0.000000 6.263224 7.538351 2.586794 4.859148 3.476613 3.951072 2.166916 4.616970 6.250973 3.946080 4.850438 1.093967 6.814898 6.193118 3.463101 2.180256 7.027971 5.040332 4.656023 0.000000 5.142975 2.900428 5.323289 3.459638 5.931153 3.957287 6.134145 4.689521 2.166113 7.213561 3.446084 7.540551 1.093803 2.192784 8.388320 8.533757 2.498484 7.381487 4.363050 7.908359 0.000000 5.138705 10.248423 5.320455 5.921622 3.450351 6.127626 3.952621 4.680968 7.204485 2.156946 7.533417 3.438632 8.383686 8.504897 1.095361 2.195153 7.377781 2.495037 7.911438 4.362753 9.349521 0.000000 6.517708 9.739412 4.564822 6.184382 3.951900 5.776499 3.455863 5.367159 7.616185 3.441830 6.966695 2.159092 8.506494 8.199218 2.195473 1.095478 8.125051 4.350455 6.993280 2.523494 9.576990 2.516454 0.000000 0.8265329 0.2535736 0.1940428 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= 181 181 181 181 181 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35335 LenC2= 6204 LenP2D= 20593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.41D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 180 181 181 181 181 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1473.23474078663 -1472.69000011920 0.544740667432 -1473.18648270603 -0.496482586832 -1473.44824323696 -0.261760530929 -1473.50333289920 -0.055089662241 -1473.52485843639 -0.021525537188 -1473.52729080470 -0.002432368311 -1473.52766076988 -0.000369965173 -1473.52768492519 -0.000024155317 -1473.52768616499 -0.000001239797 -1473.52788411092 -0.000197945934 -1473.52788409588 0.000000015048 -1473.52788410304 -0.000000007170 -1473.52788443645 -0.000000333401 -1473.52788449946 -0.000000063013 -1473.52788450597 -0.000000006512 -1473.52788450622 -0.000000000247 -1473.52788450624 -0.000000000022 -1473.52788450625 -0.000000000011 -1473.52788451 19 1.469484866502e+03 -5.839208534806e+03 1.712849808978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 939524096 MDV= 774765336 LenX= 774765336 LenY= 774728795 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.10613209e-01 -6.32127433e-01 4.58372687e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.002996320 -0.028349984 0.000006995 0.039250729 0.017822110 0.000001079 0.005363708 0.034439264 -0.000029321 -0.007703493 -0.039895999 0.000002499 -0.003869321 -0.039626598 -0.000000837 -0.013950141 0.012482336 0.000022517 0.018223056 0.011040459 0.000036997 0.002035018 0.011823474 -0.000020635 0.028365692 -0.006716145 0.000018577 -0.030633904 -0.004655951 -0.000007372 0.036772195 0.020796870 0.000021060 -0.034249662 0.027568003 -0.000012162 -0.003806290 -0.032664344 -0.000011959 -0.040572794 0.017991175 -0.000027790 -0.001000790 -0.029035803 0.000008031 0.010516572 0.031413930 -0.000012592 -0.005715815 -0.004198369 -0.000008217 0.005663344 -0.006047517 0.000000427 -0.002289464 0.003154005 -0.000007630 0.005082819 0.003084183 0.000005409 0.005133104 -0.001949190 0.000010018 -0.005493439 -0.003332354 0.000002943 -0.004124805 0.004856445 0.000001963 0.040572794 0.016538166 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1473.55203060141 -1473.55213543845 -0.000104837034 -1473.55212004438 0.000015394070 -1473.55214333997 -0.000023295591 -1473.55214403680 -0.000000696830 -1473.55214421454 -0.000000177741 -1473.55214428280 -0.000000068259 -1473.55214428321 -0.000000000407 -1473.55214428378 -0.000000000573 -1473.55214428384 -0.000000000063 -1473.55214428382 0.000000000028 -1473.55214428 11 1.468169010501e+03 -5.783599932026e+03 1.685836436434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 939524096 MDV= 774765336 LenX= 774765336 LenY= 774728795 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= 18145 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 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 -100.727009 -100.713282 -14.012491 -9.995341 -9.983536 -9.969404 -9.964777 -9.952363 -9.949786 -9.938226 -9.936206 -9.929859 -9.928672 -9.928334 -9.928116 -9.922153 -9.206030 -9.192298 -7.031561 -7.018287 -7.018078 -7.017691 -7.004425 -7.003855 -0.889014 -0.822647 -0.819289 -0.788515 -0.764491 -0.725698 -0.710771 -0.692554 -0.676650 -0.613247 -0.591445 -0.561916 -0.551581 -0.515269 -0.503082 -0.469071 -0.449652 -0.440790 -0.428064 -0.410480 -0.402179 -0.402058 -0.401302 -0.392479 -0.365993 -0.358298 -0.344628 -0.337206 -0.334801 -0.327679 -0.319775 -0.291020 -0.290295 -0.277940 -0.268021 -0.253190 -0.239493 -0.223689 -0.207296 -0.122617 -0.071212 -0.054437 -0.035751 -0.027141 -0.022776 -0.006478 0.072177 0.092711 0.104479 0.118876 0.120583 0.128661 0.137867 0.139784 0.147669 0.154891 0.164857 0.185087 0.200905 0.211909 0.212862 0.219086 0.235286 0.239051 0.252206 0.264281 0.269033 0.274649 0.294129 0.295253 0.302753 0.307156 0.321966 0.326454 0.328411 0.336783 0.343694 0.350249 0.353627 0.359540 0.360132 0.363834 0.374183 0.379816 0.380561 0.403009 0.410265 0.411152 0.418943 0.439620 0.449227 0.450602 0.453850 0.457746 0.484347 0.490292 0.503207 0.507253 0.541227 0.557673 0.572763 0.586362 0.595903 0.602629 0.607979 0.636004 0.646619 0.660114 0.663544 0.689449 0.693169 0.700346 0.712669 0.725226 0.755239 0.788362 0.796514 0.812000 0.846923 0.890838 0.906780 0.918588 0.953592 0.964562 0.972958 0.983050 0.996301 1.010699 1.040488 1.097632 1.107256 1.114415 1.144062 1.173023 1.188412 1.215323 1.250363 1.294580 1.321266 1.418265 1.454322 1.501258 5.861002 5.865515 5.897506 5.898419 5.901296 5.945237 8.800413 8.861106 22.222970 22.414449 22.470848 22.538552 22.549817 22.575745 22.600209 22.654791 22.663821 22.684183 22.731032 22.746802 22.771887 31.560845 217.702864 217.773601 137.016801 137.016872 22.045175 15.954390 15.956284 15.953688 15.953749 15.952877 15.952971 15.954516 15.954393 15.953075 15.955190 15.955216 15.955341 15.954070 21.398189 21.398091 20.479429 20.497330 20.479009 20.497379 20.497452 20.497745 1.779961 2.152011 2.093607 1.788922 2.262673 2.177153 1.661910 1.883014 1.772836 1.690070 1.726574 1.557081 1.618615 1.507778 1.406944 1.455970 1.576244 1.409100 1.576403 1.345642 1.012946 1.391224 1.547893 1.763111 1.643219 1.111989 1.566609 1.514237 1.602856 1.458419 1.375087 2.394414 1.722096 2.401715 1.746072 1.202637 1.551720 1.933626 1.472895 1.566491 1.541493 1.477388 2.782490 1.614724 2.702583 1.687633 1.803020 1.238464 1.350966 1.192074 2.001077 1.266269 1.384863 1.339137 1.363861 1.388270 1.477359 1.601207 1.259769 1.336462 1.227483 2.123230 1.022084 1.285045 1.305543 1.285428 1.577515 1.465143 1.421832 1.942903 1.849631 1.350615 1.338391 1.918995 1.829239 1.954735 1.659956 1.445076 1.578152 1.533339 2.174062 2.171462 1.976320 1.509011 1.801670 2.320202 1.524157 2.278818 2.044948 2.524096 1.498101 2.036712 1.504981 2.198154 2.865818 1.631512 2.614264 2.513038 1.505472 2.033071 1.878648 2.744811 2.772459 2.837045 2.599411 3.223313 3.005920 2.823150 2.725241 3.128433 2.414786 2.640372 2.482021 2.698256 2.484267 2.469256 2.654434 2.611750 2.548644 2.624596 2.924350 2.907857 2.854344 2.982574 2.985530 2.966729 2.950197 2.618477 3.048995 3.025569 3.484589 2.962427 2.833937 2.996947 2.757411 2.700669 3.771677 2.886568 2.782320 2.963927 2.933914 4.145124 16.516980 16.518411 16.538393 16.551059 16.580344 16.504450 34.863364 34.903716 57.412012 57.406410 57.408873 57.399686 57.398186 57.415739 57.406983 57.403077 57.398529 57.400488 57.395357 57.381668 57.383798 80.066655 561.925197 562.016185 1.468169010501D+03 PT721.100S 2017-07-23T20:10:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl N C C C C C C C C C C C C C H H H H H H H 0.009062 0.014792 0.008363 0.451858 0.437150 -0.056190 -0.085840 -0.392168 -0.352158 -0.361585 -0.266542 -0.312507 -0.233337 -0.194271 -0.256587 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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 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|23 H 1S|2S 0.74384 1.22401 0.97496 1.00943 1.09220 0.92288 1.80317 1.78218 1.80202 0.22703 0.22894 0.22766 0.93070 0.66105 0.91076 0.95466 0.57533 0.96138 0.74384 1.22401 0.97468 1.01023 1.08978 0.92715 1.78545 1.79972 1.80229 0.22859 0.22743 0.22786 0.70402 0.88601 0.91178 0.62529 0.89486 0.97532 1.15976 0.83023 0.88567 0.78460 0.92424 1.15171 0.84338 -0.11022 0.27696 0.28354 1.17431 0.81382 0.75356 0.39901 0.91694 0.90647 0.79751 -0.22342 -0.21714 0.21040 1.17432 0.81381 0.75438 0.40154 0.92381 0.90088 0.79212 -0.19191 -0.23392 0.20976 1.17439 0.81379 0.76641 0.40910 0.90608 0.88808 0.78076 0.00503 0.13411 0.21939 1.17440 0.81379 0.76777 0.40926 0.89591 0.90179 0.77462 0.04813 0.10817 0.21736 1.17449 0.81367 0.73771 0.81126 0.96332 0.75006 0.81235 0.04976 -0.03050 0.26197 1.17437 0.81402 0.75303 0.55143 0.90601 0.95336 0.75635 0.01834 0.17964 0.23711 1.17437 0.81403 0.75246 0.55100 0.90211 0.95609 0.75795 0.02822 0.17952 0.24010 1.17436 0.81397 0.75320 0.54271 0.89608 0.95807 0.76884 -0.01433 0.16595 0.21160 1.17440 0.81400 0.75694 0.54370 0.91497 0.94628 0.74692 -0.00456 0.17899 0.22661 1.17439 0.81406 0.75389 0.54165 0.95235 0.89705 0.76297 0.12669 -0.02315 0.22892 1.17451 0.81395 0.75010 0.67650 0.79978 0.91449 0.81734 -0.04352 -0.03695 0.25483 1.17442 0.81412 0.75589 0.54287 0.94564 0.91115 0.74490 0.13236 -0.02243 0.24002 1.17443 0.81413 0.75690 0.55016 0.94121 0.91740 0.74139 0.07941 0.01085 0.24191 0.51053 0.22900 0.51169 0.23237 0.50679 0.19960 0.51133 0.21773 0.51066 0.22883 0.51481 0.25021 0.51460 0.24803 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl N C C C C C C C C C C C C C H H H H H H H -0.032198 -0.038300 -0.029874 0.468539 0.455203 -0.097125 -0.111219 -0.344090 -0.343648 -0.355840 -0.270443 -0.298240 -0.228818 -0.121034 -0.238937 -0.227790 0.260464 0.255941 0.293606 0.270938 0.260509 0.234988 0.237369 0.00000 -8.81909539e-01 -4.94068642e-01 -7.83897124e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2416 -1.2558 0.0000 2.5694 -95.1453 -102.1085 -109.9347 -6.7861 0.0004 -0.0004 7.2509 0.2877 -7.5386 -6.7861 0.0004 -0.0004 -175.3164 43.1541 -0.0142 -31.2112 -1.9522 -0.0049 -24.4809 13.8800 -0.0053 0.0001 -4805.2407 -1584.6903 -120.3045 -294.5405 0.0108 -199.5354 0.0372 0.0016 0.0440 -1022.0106 -919.7066 -309.6086 0.0054 0.0033 -49.7893 0 -1473.5521443 4.708E-9 3.791E-4 5.3908438,0.2138911,-5.6047349,-5.0453283,0.0002946,-0.0003133 C01 [X(C13H7Cl2N1)] -0.8819095 -0.4940686 -0.0000078 @ -0.000125455 -0.000824567 0.000000992 0.000475483 0.000153353 0.000000265 0.000011542 -0.000990175 -0.000000915 0.000163589 0.000730240 0.000000315 0.000267043 0.000555135 0.000000736 -0.000379805 -0.000324060 0.000001699 -0.000277235 -0.000312766 0.000001128 0.000091782 0.001719050 -0.000004456 -0.000436684 -0.000134255 -0.000000572 0.000387377 -0.000086743 0.000000878 0.000104901 0.000200477 -0.000001426 0.000597154 -0.000363037 -0.000000308 0.000449488 0.000435005 0.000002880 -0.001112255 -0.000966628 -0.000001717 0.000080874 0.000136246 0.000001216 -0.000098627 -0.000149458 -0.000001281 0.000041622 0.000078963 0.000000364 -0.000135033 0.000106016 -0.000000089 -0.000036742 -0.000078214 0.000001062 -0.000073371 -0.000015311 0.000000038 -0.000105655 0.000149663 -0.000000783 0.000075730 0.000139000 -0.000000629 0.000034277 -0.000157933 0.000000604 241.0517999999999 AuxInfo=1/0/N:15,16,10,12,13,9,11,14,5,4,7,6,8,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:23ClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3s4;s3s5;s1s4s5;s4;s5;s6;s7;s9;s2s11s13;s10;s12s15;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000147613 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C13H7Cl2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.0517999999999 0 1 AuxInfo=1/0/N:15,16,10,12,13,9,11,14,5,4,7,6,8,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:23ClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3s4;s3s5;s1s4s5;s4;s5;s6;s7;s9;s2s11s13;s10;s12s15;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8583.inp" -scrdir="/scratch/" chk=000147613-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000147613 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 12.0000000 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 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.001835 0.000384 0.006213 0.001554 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.324404e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1156.0423868543 190 436 190 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.0517999999999 AuxInfo=1/0/N:15,16,10,12,13,9,11,14,5,4,7,6,8,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:23ClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3s4;s3s5;s1s4s5;s4;s5;s6;s7;s9;s2s11s13;s10;s12s15;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.189887 0.000000 4.682300 5.178185 0.000000 2.799211 4.652050 2.499007 0.000000 2.802414 6.876436 2.501052 2.479816 0.000000 4.146813 4.124513 1.367721 1.468111 2.825005 0.000000 4.149035 6.424904 1.369358 2.823845 1.468902 2.347297 0.000000 1.825633 6.066398 2.856669 1.416232 1.417607 2.451667 2.452187 0.000000 3.146410 4.090653 3.777276 1.438198 3.823068 2.501508 4.258315 2.529620 0.000000 3.150537 8.309724 3.780503 3.822354 1.437988 4.259414 2.503814 2.530183 5.058847 0.000000 5.302835 2.780149 2.401994 2.504066 4.265133 1.440131 3.654132 3.768429 2.855881 5.699008 0.000000 5.302364 7.580326 2.407217 4.263649 2.500359 3.656206 1.439806 3.766485 5.697720 2.852486 4.808407 0.000000 4.534190 2.792056 4.230467 2.462301 4.940763 2.863878 5.056404 3.784466 1.389994 6.273748 2.469369 6.454516 0.000000 5.432504 1.818170 3.666567 2.834479 5.095485 2.441899 4.788539 4.248280 2.437553 6.520739 1.384650 6.056609 1.434056 0.000000 4.540196 9.174788 4.225603 4.935569 2.457300 5.050683 2.857389 3.782393 6.270130 1.391333 6.447346 2.455222 7.393643 7.446640 0.000000 5.459007 8.852235 3.685952 5.116445 2.856587 4.808364 2.461904 4.271687 6.542339 2.459098 6.072196 1.390658 7.473407 7.248053 1.438315 0.000000 2.695262 4.947641 4.676019 2.188809 4.195237 3.491722 4.931237 2.784515 1.093967 5.226783 3.949841 6.356581 2.155649 3.434217 6.544194 7.031935 0.000000 2.694564 8.820352 4.676027 4.189445 2.186005 4.927941 3.492089 2.779983 5.221342 1.094291 6.354214 3.946776 6.540743 7.004563 2.165105 3.456430 5.158037 0.000000 6.267673 2.954009 2.592754 3.483328 4.868392 2.174756 3.958819 4.624195 3.948376 6.260572 1.092670 4.862104 3.472777 2.178490 6.816174 6.215994 5.042341 7.033467 0.000000 6.263224 7.538352 2.586795 4.859149 3.476614 3.951072 2.166917 4.616971 6.250974 3.946080 4.850439 1.093968 6.814898 6.193118 3.463101 2.180256 7.027971 5.040332 4.656024 0.000000 5.142976 2.900427 5.323289 3.459638 5.931154 3.957288 6.134145 4.689522 2.166114 7.213561 3.446083 7.540551 1.093804 2.192783 8.388321 8.533758 2.498484 7.381487 4.363050 7.908360 0.000000 5.138705 10.248423 5.320455 5.921622 3.450351 6.127626 3.952620 4.680968 7.204485 2.156946 7.533417 3.438631 8.383686 8.504897 1.095361 2.195153 7.377780 2.495038 7.911438 4.362753 9.349522 0.000000 6.517707 9.739412 4.564822 6.184382 3.951900 5.776499 3.455862 5.367159 7.616185 3.441831 6.966695 2.159091 8.506493 8.199217 2.195473 1.095478 8.125050 4.350455 6.993279 2.523493 9.576990 2.516454 0.000000 C13H7Cl2N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.0517999999999 AuxInfo=1/0/N:15,16,10,12,13,9,11,14,5,4,7,6,8,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:23ClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3s4;s3s5;s1s4s5;s4;s5;s6;s7;s9;s2s11s13;s10;s12s15;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8265331 0.2535736 0.1940429 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= 7021 NPrTT= 35335 LenC2= 6204 LenP2D= 20593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.41D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 181 181 181 181 181 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1473.31180597750 -1472.96014627385 0.351659703658 -1473.25893019345 -0.298783919608 -1473.48289667240 -0.223966478943 -1473.53523481545 -0.052338143057 -1473.55022122767 -0.014986412214 -1473.55198524357 -0.001764015897 -1473.55223243315 -0.000247189580 -1473.55225068494 -0.000018251792 -1473.55225193914 -0.000001254200 -1473.55221985985 0.000032079284 -1473.55221990760 -0.000000047743 -1473.55221981511 0.000000092489 -1473.55222013274 -0.000000317635 -1473.55222014213 -0.000000009383 -1473.55222014256 -0.000000000434 -1473.55222014260 -0.000000000035 -1473.55222014259 0.000000000008 -1473.55222014 18 1.468168709130e+03 -5.783599657925e+03 1.685836341799e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242909. IVT= 129484 IEndB= 129484 NGot= 939524096 MDV= 774765028 LenX= 774765028 LenY= 774728487 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168120514. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.11D-14 1.39D-09 XBig12= 1.08D+03 2.27D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.11D-14 1.39D-09 XBig12= 2.14D+02 2.58D+00. 69 vectors produced by pass 2 Test12= 1.11D-14 1.39D-09 XBig12= 1.32D+00 1.76D-01. 69 vectors produced by pass 3 Test12= 1.11D-14 1.39D-09 XBig12= 1.32D-03 5.32D-03. 65 vectors produced by pass 4 Test12= 1.11D-14 1.39D-09 XBig12= 6.60D-07 8.62D-05. 17 vectors produced by pass 5 Test12= 1.11D-14 1.39D-09 XBig12= 8.01D-11 1.01D-06. 2 vectors produced by pass 6 Test12= 1.11D-14 1.39D-09 XBig12= 6.79D-15 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 360 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.149 16.367 181.095 0.000 -0.006 59.948 667.745 36.410 440.364 0.000 -0.017 89.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1261S 2017-07-23T20:16:02.000+02:00 -100.72701 -100.71326 -14.01250 -9.99535 -9.98354 -9.96942 -9.96479 -9.95237 -9.94980 -9.93823 -9.93621 -9.92986 -9.92869 -9.92835 -9.92813 -9.92216 -9.20603 -9.19227 -7.03156 -7.01829 -7.01806 -7.01769 -7.00440 -7.00383 -0.88902 -0.82265 -0.81929 -0.78852 -0.76449 -0.72570 -0.71077 -0.69256 -0.67665 -0.61325 -0.59145 -0.56192 -0.55159 -0.51527 -0.50309 -0.46908 -0.44965 -0.44079 -0.42806 -0.41048 -0.40219 -0.40206 -0.40130 -0.39248 -0.36599 -0.35831 -0.34463 -0.33721 -0.33480 -0.32768 -0.31978 -0.29102 -0.29030 -0.27795 -0.26802 -0.25319 -0.23949 -0.22369 -0.20729 -0.12262 -0.07121 -0.05444 -0.03575 -0.02716 -0.02278 -0.00648 0.07218 0.09266 0.10446 0.11887 0.12057 0.12865 0.13786 0.13978 0.14765 0.15483 0.16482 0.18508 0.20089 0.21190 0.21286 0.21904 0.23524 0.23888 0.25220 0.26414 0.26903 0.27464 0.29407 0.29528 0.30275 0.30710 0.32199 0.32641 0.32838 0.33674 0.34367 0.35024 0.35357 0.35945 0.36011 0.36376 0.37411 0.37983 0.38053 0.40300 0.41028 0.41115 0.41889 0.43962 0.44923 0.45061 0.45386 0.45775 0.48435 0.49028 0.50321 0.50725 0.54126 0.55770 0.57281 0.58638 0.59592 0.60264 0.60798 0.63601 0.64662 0.66012 0.66355 0.68946 0.69322 0.70035 0.71265 0.72528 0.75528 0.78837 0.79657 0.81203 0.84698 0.89087 0.90680 0.91860 0.95353 0.96447 0.97280 0.98304 0.99631 1.01073 1.04049 1.09766 1.10726 1.11438 1.14406 1.17303 1.18842 1.21532 1.25031 1.29454 1.32127 1.41828 1.45432 1.50125 5.86100 5.86550 5.89749 5.89841 5.90128 5.94523 8.80044 8.86109 22.22296 22.41444 22.47084 22.53855 22.54981 22.57574 22.60020 22.65478 22.66381 22.68418 22.73102 22.74679 22.77188 31.56084 217.70289 217.77360 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl N C C C C C C C C C C C C C H H H H H H H -0.032193 -0.038242 -0.029719 0.468561 0.455306 -0.097226 -0.111412 -0.344113 -0.343654 -0.355791 -0.270510 -0.298242 -0.228802 -0.121017 -0.238969 -0.227825 0.260477 0.255940 0.293604 0.270940 0.260496 0.235003 0.237390 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 N C C C C C C C C C C C C C -0.032193 -0.038242 -0.029719 0.468561 0.455306 -0.097226 -0.111412 -0.344113 -0.083177 -0.099851 0.023094 -0.027302 0.031693 -0.121017 -0.003967 0.009565 0.00000 -9.36331014e-01 3.80462645e-01 7.51725425e-06 3.16149042e+02 1.63671954e+01 1.81095378e+02 1.91130034e-04 -5.83634329e-03 5.99483558e+01 -0.0017 -0.0015 0.0016 8.0309 10.4352 14.2579 64.1047 89.7717 119.0961 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.0579 89.7337 119.0823 149.0306 187.9133 206.4594 264.5272 269.2046 320.9662 327.3763 379.8455 403.8293 433.5118 472.8241 490.5465 527.1037 560.4989 585.8047 604.5251 617.2542 646.1992 690.1981 735.6620 776.8657 787.1179 790.3752 827.5818 862.5525 882.0880 891.8329 910.6714 921.3834 968.1506 975.0756 999.7502 1015.3338 1054.8290 1115.5917 1146.3686 1170.2085 1218.3884 1232.9522 1253.0838 1292.7580 1303.4666 1341.6603 1370.1079 1385.2397 1426.8511 1447.7801 1469.2666 1521.4401 1538.9678 1555.9962 1604.1868 1628.4668 3135.7690 3149.2010 3155.9374 3165.4275 3174.9876 3177.8026 3182.8125 8.4566 5.6898 4.4411 12.6801 6.0989 12.0696 9.4770 5.5011 6.3709 9.6951 9.2740 3.4549 5.9375 2.9498 6.9612 3.6435 8.4132 5.1573 4.5769 7.0752 7.2091 7.6266 3.5503 1.3590 2.3763 7.6293 1.8050 5.6908 1.6418 1.5298 7.1582 7.0829 1.3142 1.3443 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