Gaussian 09 GINC-KIMIK2035 CBGUSER 000053195 EM64L-G09RevD.01 17-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 241.0071999999999 0 1 AuxInfo=1/0/N:12,14,8,10,13,7,9,15,11,1,2,6,4,5,3/CRV:1.3,2.3,7.3,8.3,9.3,14.1/rA:26ClClOOO1NCCC3CC3C3CC3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s4s8;s5s6;s9;s1s11;s12;s2s3s14;s7;s7;s8;s8;s10;s10;s12;s13;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8716.inp" -scrdir="/scratch/" chk=000053195.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 000053195 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R26 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 10 10 11 12 12 13 13 14 14 13 15 9 15 10 26 11 7 8 11 9 16 17 10 18 19 12 20 21 13 14 22 23 24 15 25 1.7748 1.7206 1.344 1.3587 1.4217 0.9724 1.2335 1.4613 1.4578 1.401 1.5043 1.0964 1.0934 1.5178 1.0949 1.0963 1.352 1.094 1.0944 1.5156 1.4153 1.0803 1.0918 1.0882 1.3756 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 9 10 7 7 8 6 6 6 9 9 16 6 6 6 10 10 18 3 3 7 4 4 4 8 8 20 5 5 6 9 9 14 1 1 1 11 11 23 12 12 15 2 2 3 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 26 8 11 11 9 16 17 16 17 17 10 18 19 18 19 19 7 12 12 8 20 21 20 21 21 6 13 13 14 22 22 11 23 24 23 24 24 15 25 25 3 14 14 105.2997 107.555 115.1625 125.2695 119.5674 111.0918 109.3425 110.43 110.0758 109.443 106.3468 111.5571 109.9142 108.2934 110.6818 109.0825 107.1777 114.9106 112.9642 132.1252 109.3986 107.8504 108.7141 111.421 111.0288 108.3349 123.0422 121.3743 115.5835 105.0481 127.4548 127.4971 110.8009 106.9803 106.5963 110.5658 110.8533 110.9063 106.1274 127.2337 126.6389 122.9454 126.4941 110.5606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 26 26 26 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 16 16 17 17 6 6 6 18 18 18 19 19 19 3 3 7 7 5 5 5 6 6 6 9 9 22 22 12 12 25 25 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 14 14 14 14 9 9 15 15 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 7 12 2 14 8 20 21 9 16 17 9 16 17 10 18 19 10 18 19 5 13 5 13 3 12 3 12 3 12 4 20 21 4 20 21 4 20 21 14 22 14 22 1 23 24 1 23 24 15 25 15 25 2 3 2 3 179.994 0.005 -179.9737 -0.0006 60.5167 -178.139 -60.8797 90.281 -31.4082 -148.0919 -90.0041 148.3067 31.623 89.7351 -33.4273 -150.2098 -89.9973 146.8403 30.0578 179.9985 0.0131 -0.2982 179.7164 90.0186 -89.995 -148.7212 31.2651 -32.1833 147.803 58.4854 -60.6741 178.4721 -178.7905 62.05 -58.8037 -61.1041 179.7364 58.8826 -0.0072 179.9571 -179.9938 -0.0294 1.2374 119.6749 -116.9052 -178.777 -60.3394 63.0804 0.0064 179.9875 -179.958 0.0232 179.9682 -0.0036 -0.013 -179.9849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 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 26 26 26 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= 7260 NPrTT= 35857 LenC2= 6428 LenP2D= 20959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.22D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00227 0.00282 0.00601 0.00737 0.00982 0.01273 0.01430 0.02073 0.02227 0.02368 0.02658 0.03238 0.04077 0.04743 0.04850 0.05451 0.05653 0.06191 0.06509 0.06703 0.07148 0.07346 0.09748 0.10396 0.11499 0.12762 0.13360 0.13845 0.15608 0.15856 0.15987 0.16214 0.18707 0.19516 0.21309 0.22173 0.22556 0.22762 0.23672 0.24391 0.24885 0.25635 0.27135 0.28343 0.29802 0.30154 0.31868 0.32731 0.33546 0.34016 0.34147 0.34266 0.34397 0.34526 0.34617 0.34814 0.35528 0.35897 0.35987 0.36292 0.38229 0.39696 0.44067 0.45244 0.46979 0.48303 0.51303 0.53676 0.54877 0.74925 0.87673 RFO step: Lambda=-1.30045061D-07. 1 2 3 0.00123185 0.00000106 0.00000000 0.00000093 0.00000021 0.00000021 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 R26 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 A41 A42 A43 A44 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 3.50803 3.33956 2.69102 2.64780 2.74637 1.89574 2.39875 2.81145 2.82260 2.62134 2.83474 2.08757 2.08505 2.93504 2.08767 2.09134 2.61677 2.10434 2.08813 2.90967 2.74123 2.05723 2.08324 2.07988 2.60841 2.05349 1.84838 1.86295 2.04455 2.16236 2.07250 1.99974 1.88926 1.90839 1.88041 1.92182 1.85853 2.01059 1.85345 1.90969 1.92255 1.88347 1.88035 2.02885 1.90302 2.35125 1.97479 1.95758 1.83847 1.90367 1.89763 1.88812 2.11770 2.13346 2.03202 1.88342 2.19953 2.20022 1.94984 1.84657 1.86267 1.94153 1.94021 1.91924 1.84850 2.22737 2.20731 2.03370 2.30803 1.94145 -3.12877 0.00209 3.14053 -0.00413 -0.80149 1.36107 -2.87213 1.32136 -0.77715 -2.79510 -1.72556 2.45911 0.44116 2.04725 -0.08590 -2.11087 -1.18396 2.96608 0.94111 -3.10453 0.04178 0.13315 -3.00373 1.24378 -1.88355 -2.93599 0.21987 -0.91578 2.24008 1.59486 -0.59696 -2.65229 -2.59273 1.49864 -0.55669 -0.54429 -2.73611 1.49175 0.00055 3.13664 3.12860 -0.01849 -0.04427 2.01501 -2.12299 3.09256 -1.13135 1.01384 -0.00301 3.13957 -3.13910 0.00348 -3.14086 0.00444 -0.00025 -3.13812 -0.00001 0.00001 0.00009 -0.00001 -0.00013 -0.00003 0.00002 0.00003 0.00007 0.00000 -0.00002 0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00006 0.00001 0.00000 0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00007 -0.00004 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00006 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00022 -0.00008 -0.00001 0.00009 0.00003 -0.00001 0.00002 -0.00004 0.00000 0.00000 -0.00005 0.00001 -0.00008 -0.00005 0.00014 0.00002 0.00003 0.00000 -0.00003 0.00009 -0.00021 0.00022 0.00000 -0.00006 -0.00004 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00011 -0.00007 -0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00025 -0.00017 0.00006 0.00019 0.00215 0.00205 0.00203 -0.00004 0.00000 -0.00001 -0.00005 -0.00001 -0.00001 -0.00066 -0.00057 -0.00056 -0.00066 -0.00057 -0.00056 -0.00012 0.00004 -0.00012 0.00004 -0.00030 -0.00041 -0.00032 -0.00044 -0.00034 -0.00046 -0.00137 -0.00117 -0.00108 -0.00143 -0.00123 -0.00114 -0.00135 -0.00114 -0.00106 0.00008 0.00010 0.00019 0.00021 0.00054 0.00058 0.00054 0.00039 0.00042 0.00038 0.00003 0.00002 0.00002 0.00001 0.00002 -0.00014 0.00003 -0.00013 -0.00001 0.00003 0.00016 0.00004 -0.00028 -0.00002 0.00000 0.00010 0.00025 -0.00002 -0.00003 0.00001 -0.00001 -0.00004 -0.00004 0.00000 -0.00005 0.00004 -0.00001 -0.00006 0.00000 0.00000 -0.00004 0.00005 0.00000 0.00000 -0.00001 0.00004 -0.00016 -0.00003 0.00015 -0.00002 0.00010 0.00000 0.00005 -0.00016 0.00003 -0.00004 -0.00005 -0.00001 0.00019 -0.00004 -0.00006 0.00007 -0.00005 -0.00002 0.00008 0.00012 -0.00004 -0.00008 0.00004 -0.00013 0.00007 -0.00007 -0.00001 0.00006 -0.00003 -0.00003 0.00006 -0.00007 0.00013 0.00042 -0.00027 -0.00026 0.00000 -0.00001 0.00001 -0.00006 0.00006 0.00000 -0.00021 0.00000 0.00004 0.00008 -0.00123 -0.00118 -0.00130 0.00077 0.00064 0.00055 0.00126 0.00113 0.00104 0.00145 0.00127 0.00137 0.00098 0.00080 0.00090 -0.00060 -0.00034 -0.00008 0.00018 -0.00024 -0.00052 -0.00009 -0.00036 -0.00010 -0.00038 0.00019 0.00002 0.00021 0.00024 0.00008 0.00027 0.00025 0.00009 0.00027 -0.00007 0.00004 0.00019 0.00030 0.00239 0.00261 0.00238 0.00213 0.00235 0.00212 0.00011 0.00008 0.00001 -0.00003 -0.00007 -0.00012 -0.00004 -0.00008 0.00000 0.00003 0.00017 0.00004 -0.00031 -0.00001 0.00000 0.00010 0.00026 0.00003 -0.00005 0.00001 -0.00001 -0.00010 -0.00002 -0.00002 -0.00006 0.00003 0.00002 -0.00008 -0.00001 0.00000 -0.00006 0.00005 -0.00001 0.00000 -0.00002 0.00026 -0.00025 -0.00004 0.00024 0.00001 0.00009 0.00002 0.00002 -0.00016 0.00003 -0.00008 -0.00003 -0.00008 0.00013 0.00010 -0.00004 0.00009 -0.00005 -0.00004 0.00017 -0.00008 0.00018 -0.00008 -0.00002 -0.00018 0.00009 -0.00006 -0.00004 0.00006 -0.00004 -0.00002 0.00007 -0.00010 0.00016 0.00052 -0.00035 -0.00031 0.00000 -0.00002 0.00002 -0.00007 0.00006 0.00001 -0.00047 -0.00017 0.00010 0.00027 0.00091 0.00088 0.00073 0.00073 0.00064 0.00054 0.00122 0.00113 0.00103 0.00080 0.00070 0.00081 0.00032 0.00023 0.00034 -0.00072 -0.00030 -0.00020 0.00021 -0.00054 -0.00093 -0.00041 -0.00080 -0.00045 -0.00084 -0.00119 -0.00114 -0.00087 -0.00119 -0.00114 -0.00087 -0.00110 -0.00105 -0.00078 0.00002 0.00014 0.00039 0.00051 0.00294 0.00319 0.00292 0.00252 0.00278 0.00250 0.00015 0.00010 0.00003 -0.00002 -0.00005 -0.00026 0.00000 -0.00022 3.50804 3.33959 2.69119 2.64783 2.74606 1.89572 2.39875 2.81154 2.82286 2.62137 2.83469 2.08758 2.08504 2.93494 2.08765 2.09133 2.61671 2.10437 2.08816 2.90959 2.74122 2.05723 2.08318 2.07993 2.60841 2.05349 1.84836 1.86321 2.04430 2.16233 2.07274 1.99975 1.88935 1.90840 1.88043 1.92166 1.85856 2.01051 1.85342 1.90961 1.92269 1.88358 1.88031 2.02895 1.90297 2.35120 1.97496 1.95749 1.83865 1.90359 1.89761 1.88794 2.11779 2.13340 2.03198 1.88348 2.19949 2.20020 1.94991 1.84647 1.86283 1.94205 1.93986 1.91893 1.84850 2.22735 2.20733 2.03363 2.30810 1.94146 -3.12924 0.00192 3.14063 -0.00386 -0.80058 1.36195 -2.87141 1.32210 -0.77651 -2.79456 -1.72434 2.46024 0.44219 2.04805 -0.08519 -2.11006 -1.18363 2.96631 0.94144 -3.10525 0.04148 0.13295 -3.00351 1.24324 -1.88448 -2.93640 0.21907 -0.91623 2.23924 1.59367 -0.59810 -2.65316 -2.59392 1.49749 -0.55757 -0.54539 -2.73716 1.49096 0.00056 3.13678 3.12899 -0.01798 -0.04134 2.01820 -2.12007 3.09507 -1.12857 1.01634 -0.00286 3.13967 -3.13907 0.00346 -3.14091 0.00418 -0.00025 -3.13834 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000023 0.006648 0.001232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.214685e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 10 10 11 12 12 13 13 14 14 13 15 9 15 10 26 11 7 8 11 9 16 17 10 18 19 12 20 21 13 14 22 23 24 15 25 1.8564 1.7672 1.424 1.4012 1.4533 1.0032 1.2694 1.4878 1.4937 1.3872 1.5001 1.1047 1.1034 1.5532 1.1047 1.1067 1.3847 1.1136 1.105 1.5397 1.4506 1.0886 1.1024 1.1006 1.3803 1.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A41 A42 A43 A44 9 10 7 7 8 6 6 6 9 9 16 6 6 6 10 10 18 3 3 7 4 4 4 8 8 20 5 5 6 9 9 14 1 1 1 11 11 23 12 12 15 2 2 3 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 26 8 11 11 9 16 17 16 17 17 10 18 19 18 19 19 7 12 12 8 20 21 20 21 21 6 13 13 14 22 22 11 23 24 23 24 24 15 25 25 3 14 14 105.9043 106.7393 117.144 123.8942 118.7455 114.5766 108.2463 109.3424 107.7398 110.1122 106.4858 115.1985 106.1948 109.4174 110.1543 107.915 107.7359 116.2448 109.0348 134.7164 113.1471 112.1609 105.3365 109.072 108.726 108.1811 121.3354 122.2381 116.426 107.912 126.0237 126.0635 111.7177 105.8008 106.7233 111.2417 111.1658 109.9642 105.9112 127.6192 126.4696 116.5222 132.2404 111.2371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 15 15 9 9 26 26 26 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 16 16 17 17 6 6 6 18 18 18 19 19 19 3 3 7 7 5 5 5 6 6 6 9 9 22 22 12 12 25 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 14 14 14 9 9 15 15 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 7 12 2 14 8 20 21 9 16 17 9 16 17 10 18 19 10 18 19 5 13 5 13 3 12 3 12 3 12 4 20 21 4 20 21 4 20 21 14 22 14 22 1 23 24 1 23 24 15 25 15 25 2 3 2 -179.2655 0.12 179.9393 -0.2369 -45.9222 77.9837 -164.5612 75.7086 -44.5274 -160.1475 -98.8672 140.8968 25.2767 117.2988 -4.9215 -120.944 -67.8357 169.944 53.9215 -177.8765 2.3937 7.629 -172.1008 71.2633 -107.9192 -168.22 12.5975 -52.4704 128.3471 91.3787 -34.203 -151.9648 -148.5526 85.8657 -31.8961 -31.1857 -156.7674 85.4708 0.0312 179.7162 179.2556 -1.0594 -2.5367 115.4514 -121.6384 177.1904 -64.8214 58.0888 -0.1723 179.8843 -179.8572 0.1995 -179.9582 0.2546 -0.0141 -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 0 0 0 241.0071999999999 AuxInfo=1/0/N:12,14,8,10,13,7,9,15,11,1,2,6,4,5,3/CRV:1.3,2.3,7.3,8.3,9.3,14.1/rA:26ClClOOO1NCCC3CC3C3CC3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s4s8;s5s6;s9;s1s11;s12;s2s3s14;s7;s7;s8;s8;s10;s10;s12;s13;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.295695 0.000000 4.728360 2.710965 0.000000 5.184578 8.583043 5.998996 0.000000 2.853304 6.788585 4.668471 2.932011 0.000000 4.013628 5.742365 3.175953 2.848672 2.317096 0.000000 4.667836 5.101409 2.402592 3.893452 3.670323 1.461347 0.000000 5.179504 6.706115 4.264908 2.399690 2.802748 1.457837 2.464238 0.000000 5.200600 3.811365 1.343961 5.173814 4.418950 2.445571 1.504346 3.256846 0.000000 5.824685 8.041717 5.461068 1.421698 3.455193 2.460730 3.267744 1.517840 4.408254 0.000000 2.712485 5.899069 3.582150 3.068664 1.233493 1.401021 2.542203 2.470595 3.344280 3.287049 0.000000 6.409354 3.913929 2.247635 5.929203 5.344800 3.389773 2.611370 3.726397 1.351966 4.924593 4.417682 0.000000 1.774849 5.325105 3.236808 4.290416 2.401055 2.468539 2.904512 3.826602 3.515361 4.583777 1.515580 4.781422 0.000000 6.741501 2.769175 2.247495 7.136658 6.092733 4.427705 3.688808 4.927248 2.196455 6.230831 5.185591 1.415288 5.278321 0.000000 5.796573 1.720618 1.358691 7.123449 5.701747 4.282060 3.551430 5.143351 2.148473 6.451249 4.730791 2.230923 4.462477 1.375635 0.000000 5.624024 5.886006 3.267766 3.841533 4.375680 2.097344 1.096358 2.540864 2.144141 2.968388 3.365605 2.840932 3.885245 4.115990 4.257627 0.000000 4.279183 5.157988 2.519474 4.247874 3.927895 2.108690 1.093408 3.339472 2.133927 3.910008 2.719440 3.394069 2.548693 4.254495 3.815605 1.752806 0.000000 6.004518 6.464370 4.157664 3.353097 3.770425 2.100374 2.559179 1.094936 2.971774 2.162555 3.317552 3.055736 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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 -100.74136 -100.68383 -18.87089 -18.75364 -18.73963 -14.04176 -10.01854 -10.00767 -9.98057 -9.96950 -9.95151 -9.95061 -9.94239 -9.93017 -9.92803 -9.22139 -9.16418 -7.04751 -7.03270 -7.03262 -6.99037 -6.97559 -6.97547 -1.09734 -0.97336 -0.94529 -0.87958 -0.83787 -0.79135 -0.77551 -0.73380 -0.69986 -0.65485 -0.63470 -0.59453 -0.58170 -0.53314 -0.52271 -0.49694 -0.48457 -0.46357 -0.45300 -0.44483 -0.43553 -0.42956 -0.41588 -0.40707 -0.40258 -0.39387 -0.37759 -0.36939 -0.36345 -0.35871 -0.34075 -0.33156 -0.32892 -0.30439 -0.28494 -0.27945 -0.24728 -0.24699 -0.23312 -0.21945 -0.21719 -0.20301 -0.05202 -0.02495 -0.01110 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 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 24 H 1S 2S 25 H 1S 2S 26 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 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1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74382 1.22405 0.97400 1.01137 1.08674 0.91668 1.80091 1.78539 1.80211 0.22752 0.22867 0.22744 0.89979 0.70387 0.91483 0.90555 0.59039 0.93363 0.74383 1.22401 0.97484 1.00903 1.10044 0.90447 1.79134 1.79386 1.80285 0.22766 0.22734 0.22714 0.78448 0.81819 0.92675 0.71363 0.73831 0.94185 1.13227 0.85933 0.95564 0.86006 1.06511 1.19524 1.21541 0.18609 0.29921 0.39862 1.13228 0.85956 0.94479 0.88949 1.19941 1.15568 1.11460 0.40826 0.35765 0.33436 1.13247 0.85921 0.97153 0.84887 1.04386 1.30283 1.05287 0.29818 0.42338 0.30227 1.15917 0.83109 0.82009 0.67374 1.07130 0.95475 1.06448 0.25737 0.03479 0.22011 1.17420 0.81417 0.72715 0.73010 0.83579 0.97481 0.87438 0.06969 0.26671 0.12753 1.17426 0.81419 0.73705 0.61842 0.90573 0.84481 0.91831 0.12325 0.15898 0.16029 1.17430 0.81401 0.77185 0.25320 0.89315 0.78656 0.90388 -0.13586 -0.04516 0.13953 1.17434 0.81426 0.74616 0.57382 0.82653 0.83146 0.96104 0.09498 0.07247 0.21403 1.17449 0.81421 0.79121 0.16520 0.81575 0.86839 0.82049 0.08936 0.03221 0.09878 1.17425 0.81418 0.74826 0.50763 0.89107 0.94879 0.83984 0.07869 0.20570 0.20125 1.17421 0.81404 0.72173 0.84362 0.95959 0.78360 0.95153 0.20921 0.08598 0.21239 1.17429 0.81423 0.75107 0.45778 0.92268 0.88429 0.84882 0.14258 -0.00530 0.23306 1.17425 0.81414 0.76068 0.46031 0.77178 0.90154 0.91171 0.03912 0.06818 0.20855 0.51491 0.22655 0.51582 0.23078 0.51904 0.26704 0.51235 0.21705 0.52125 0.27161 0.52117 0.27467 0.51351 0.21863 0.51153 0.21770 0.50971 0.17384 0.51150 0.21256 0.49275 0.15002 3.2733 5.9647 -0.7783 6.8482 -112.4815 -101.9200 -100.3888 -6.1698 -0.4514 5.3781 -7.5514 3.0101 4.5413 -6.1698 -0.4514 5.3781 7.4713 137.2139 -9.8049 -0.7952 56.0905 33.5423 -16.8094 33.2880 0.6586 -8.9350 -4125.6728 -2027.0046 -284.5215 36.1176 -107.7925 -22.7704 -11.2385 -30.2715 -4.9132 -987.6400 -724.7628 -381.2082 59.7922 4.5388 -3.5545 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.0071999999999 AuxInfo=1/0/N:12,14,8,10,13,7,9,15,11,1,2,6,4,5,3/CRV:1.3,2.3,7.3,8.3,9.3,14.1/rA:26ClClOOO1NCCC3CC3C3CC3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s4s8;s5s6;s9;s1s11;s12;s2s3s14;s7;s7;s8;s8;s10;s10;s12;s13;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.468947 0.000000 4.900126 2.701428 0.000000 5.650750 8.535225 6.297597 0.000000 2.976450 6.754996 4.659977 2.734658 0.000000 4.109151 5.701583 3.147426 3.364367 2.316656 0.000000 4.752266 5.178915 2.483413 4.721062 3.695057 1.487754 0.000000 5.282288 6.429951 4.073889 2.509788 2.779306 1.493656 2.544027 0.000000 5.426042 3.919957 1.424028 5.666589 4.569003 2.513973 1.500080 3.245587 0.000000 5.814312 7.957834 5.542246 1.453318 3.056512 2.572686 3.669341 1.553158 4.660635 0.000000 2.816420 5.907079 3.594637 3.423561 1.269365 1.387156 2.537588 2.479531 3.463452 3.182517 0.000000 6.778069 4.013126 2.287267 6.434817 5.731573 3.631191 2.662851 3.926348 1.384734 5.330387 4.723770 0.000000 1.856372 5.507823 3.399789 4.909540 2.463177 2.489185 2.906138 3.870598 3.668621 4.640479 1.539729 5.045604 0.000000 7.165828 2.882352 2.295563 7.438377 6.455661 4.628279 3.783479 4.987151 2.292877 6.486976 5.488354 1.450596 5.611260 0.000000 6.134212 1.767220 1.401153 7.319932 5.865348 4.356394 3.655027 5.009681 2.254911 6.544021 4.894965 2.259939 4.759188 1.380312 0.000000 5.677413 6.012697 3.384162 4.812083 4.364059 2.112567 1.104694 2.684160 2.116702 3.538958 3.331500 2.820648 3.851208 4.171690 4.365972 0.000000 4.295851 5.335100 2.718198 5.325904 3.918202 2.125609 1.103362 3.446445 2.146139 4.382139 2.672380 3.383901 2.474908 4.341127 3.996515 1.769050 0.000000 6.142828 6.327810 4.012079 3.391385 3.843796 2.090916 2.496507 1.104749 2.923349 2.194347 3.352765 3.254384 4.563796 4.436421 4.750308 2.326836 3.549574 0.000000 5.333945 6.202757 4.173652 2.561746 2.735054 2.134211 3.273595 1.106692 3.627831 2.166687 2.732711 4.223303 4.144146 5.030381 4.962444 3.617914 4.169979 1.786094 0.000000 5.712051 8.308994 5.734329 2.138479 3.290990 2.664401 3.541662 2.186919 4.784471 1.113568 3.233435 5.556358 4.497439 6.813283 6.849631 3.265878 4.048096 2.702794 3.057673 0.000000 6.906676 8.532847 6.188261 2.045147 4.110351 3.448142 4.339306 2.176068 5.178548 1.104993 4.229704 5.596645 5.683368 6.788204 7.044776 4.004964 5.159237 2.359087 2.661766 1.796919 0.000000 7.571669 5.037912 3.339919 6.525486 6.249281 4.042069 3.086071 4.059206 2.208117 5.291522 5.296029 1.088640 5.782644 2.269059 3.312561 2.838562 3.886611 3.160074 4.476001 5.487682 5.362692 0.000000 2.403309 6.095251 3.849582 5.310079 3.162528 2.836966 2.912852 4.277168 3.904319 4.882213 2.194540 5.275386 1.102404 5.980003 5.234425 3.673919 2.151105 4.866805 4.785547 4.488535 5.905307 5.914401 0.000000 2.415231 4.446522 2.534811 5.595178 3.193227 2.788179 2.850726 4.165521 3.154990 5.219461 2.192241 4.485070 1.100626 4.821815 3.828302 3.917667 2.455773 4.687360 4.330895 5.192726 6.186779 5.358443 1.804222 0.000000 8.207651 3.243450 3.342410 8.301309 7.459852 5.647640 4.815994 5.863352 3.345997 7.340977 6.537579 2.282420 6.687725 1.086660 2.206626 5.097045 5.392240 5.218958 5.843975 7.718094 7.533340 2.754835 7.062940 5.875352 0.000000 4.710059 8.039374 5.862744 1.003181 1.813501 3.023500 4.480103 2.566959 5.426693 1.989555 2.713899 6.351735 4.139941 7.255233 6.955219 4.784504 4.961261 3.618317 2.512450 2.499899 2.858547 6.604837 4.635009 4.864851 8.175076 0.000000 0.5463680 0.2713157 0.2001886 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= 179 179 179 180 180 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 35857 LenC2= 6386 LenP2D= 20652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.31D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 180 180 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1548.76099767177 -1547.94868440465 0.812313267122 -1548.67574477376 -0.727060369112 -1549.05889403014 -0.383149256383 -1549.05910942640 -0.000215396259 -1549.07349342053 -0.014383994128 -1549.07426880240 -0.000775381874 -1549.07463535446 -0.000366552062 -1549.07471965494 -0.000084300475 -1549.07474597857 -0.000026323629 -1549.07475058214 -0.000004603574 -1549.07483149764 -0.000080915499 -1549.07483173861 -0.000000240972 -1549.07483164302 0.000000095590 -1549.07483187206 -0.000000229035 -1549.07483190278 -0.000000030726 -1549.07483190393 -0.000000001151 -1549.07483190403 -0.000000000098 -1549.07483190399 0.000000000038 -1549.07483190 19 1.544869131491e+03 -6.112753419623e+03 1.791021225866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28782980e+00 2.34670377e+00 -3.06208738e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.011855633 -0.033960620 0.007002289 0.012430192 -0.023628724 -0.001274193 0.010760586 -0.045423603 -0.008849875 -0.018111491 -0.009241053 -0.022346042 -0.027187128 -0.000388440 0.031809264 -0.006085480 -0.006766005 0.000918974 0.009064058 -0.004277492 0.001646676 0.001752274 0.001757395 0.010328539 -0.067191018 0.026150208 -0.031441422 0.002367379 0.009154560 0.001335678 0.017938731 0.016822175 -0.020029975 0.003190131 0.022174272 0.007350365 0.009694398 0.013982210 -0.007738420 0.020770104 0.002666776 0.010755671 0.027230621 0.017806893 0.017792415 -0.000839811 0.004381376 -0.000479889 0.000611896 -0.003924728 -0.005697762 0.006690464 0.004730564 0.000668130 -0.001457923 -0.002487118 0.005756977 0.000072386 0.000384594 -0.006944842 0.002063508 0.013676109 0.005878122 -0.001535173 0.004016681 -0.000493668 0.002008419 0.001913744 -0.007051067 0.008264999 0.002775572 -0.002773321 0.004047226 -0.000064891 0.001747126 -0.004693716 -0.012230455 0.012130249 0.067191018 0.015336754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1549.10307886406 -1549.10312004837 -0.000041184309 -1549.10311992860 0.000000119765 -1549.10312035132 -0.000000422723 -1549.10312036368 -0.000000012356 -1549.10312038624 -0.000000022555 -1549.10312038692 -0.000000000689 -1549.10312038695 -0.000000000028 -1549.10312038698 -0.000000000025 -1549.10312039 9 1.543698217915e+03 -6.051850026718e+03 1.761073253386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.747568 -100.695356 -18.868435 -18.760741 -18.727791 -14.062809 -10.033334 -10.029287 -9.996181 -9.989497 -9.975179 -9.951235 -9.947299 -9.946549 -9.944166 -9.226416 -9.173922 -7.052918 -7.037852 -7.037681 -7.000580 -6.985457 -6.985413 -1.058940 -0.976830 -0.902794 -0.884191 -0.828845 -0.782464 -0.771888 -0.736895 -0.700170 -0.661293 -0.639970 -0.586516 -0.579467 -0.539333 -0.520562 -0.495102 -0.486615 -0.463915 -0.454375 -0.438062 -0.435462 -0.426540 -0.416174 -0.409111 -0.398573 -0.386335 -0.379843 -0.373367 -0.362641 -0.359306 -0.351579 -0.333231 -0.328081 -0.309393 -0.286471 -0.272428 -0.258011 -0.257168 -0.236721 -0.233653 -0.220862 -0.197957 -0.073596 -0.051106 -0.039228 -0.033660 -0.011934 0.042947 0.053097 0.065211 0.070292 0.078267 0.086622 0.098231 0.099783 0.110743 0.113945 0.124122 0.135960 0.140131 0.157269 0.163221 0.174677 0.182691 0.192860 0.206799 0.215520 0.223754 0.242308 0.250515 0.262978 0.269464 0.283085 0.284614 0.288619 0.292805 0.306908 0.317056 0.324484 0.332174 0.339805 0.343810 0.360238 0.370071 0.383665 0.389657 0.390406 0.407047 0.411441 0.422456 0.441429 0.463976 0.470455 0.479121 0.500728 0.520697 0.531236 0.584773 0.617262 0.641716 0.648555 0.658195 0.664000 0.670403 0.686691 0.687091 0.693861 0.716269 0.735056 0.744295 0.775324 0.787979 0.802371 0.818427 0.854104 0.864613 0.881462 0.894454 0.900128 0.935524 0.943170 0.962386 0.969385 0.998299 1.037883 1.054157 1.070577 1.100843 1.104136 1.127766 1.134766 1.152172 1.178556 1.188154 1.232334 1.278184 1.332949 1.366966 1.464219 1.646440 1.683439 1.695396 5.839427 5.853374 5.861575 5.895968 5.910688 5.918626 8.709005 8.823319 22.290171 22.379689 22.388400 22.478967 22.530513 22.573762 22.591590 22.612074 22.686483 31.473045 41.469080 41.522877 41.533873 217.590162 217.736329 137.016817 137.017076 29.115589 29.117261 29.118428 22.046455 15.957086 15.958267 15.956038 15.957157 15.955839 15.957994 15.955293 15.955485 15.960226 21.398379 21.398512 20.478182 20.498601 20.498562 20.478720 20.498380 20.498483 2.479932 2.416765 2.505872 2.074892 2.754881 2.415797 1.812189 1.827531 1.812858 2.064517 1.943579 1.694763 1.679708 1.762561 1.499127 1.472890 1.361247 1.483036 1.541381 1.594333 1.272133 1.638142 1.309900 1.530927 1.420978 1.486255 2.022525 1.816197 2.082802 1.734680 1.581291 1.581836 2.165811 2.422189 1.561524 2.106637 2.377468 2.342379 2.059219 1.913693 2.210662 2.221171 1.985629 2.172243 3.013467 2.524851 1.633426 1.769163 1.462670 1.508626 1.468764 1.348038 1.474197 1.737907 1.763301 1.255577 1.267142 1.391440 1.719197 1.583265 1.478166 1.326654 1.637138 1.577889 1.541226 1.492053 1.648607 1.810900 1.296889 1.909649 1.655469 1.722145 1.633741 1.510247 1.844201 1.541416 1.846261 1.627766 1.524107 1.802761 1.671137 1.989587 2.132186 2.165750 2.296774 2.560989 1.961879 1.880663 2.017324 2.408484 1.759919 2.155140 2.342113 3.023275 2.144318 2.181394 2.427224 3.189513 3.124881 2.612969 2.458342 2.448108 2.677634 2.709096 2.925179 2.824603 2.974145 3.064225 2.642825 2.659064 2.691127 2.783005 2.723438 2.688380 2.960408 2.847065 2.817922 2.825123 2.836506 2.966294 2.821709 2.897048 2.975091 3.082990 2.673889 3.082563 3.118987 3.391707 2.758076 2.685806 3.014139 2.837384 2.781819 2.996261 3.136447 2.844493 2.819281 2.903870 3.761351 5.114189 4.934236 5.412725 16.513302 16.514217 16.581664 16.518832 16.538283 16.554926 34.789850 34.901920 57.402729 57.403319 57.405510 57.408015 57.403238 57.390146 57.381673 57.386987 57.386733 80.072706 105.844682 105.849498 105.847059 561.781650 561.997816 1.543698217915D+03 PT6681S 2017-05-17T23:48:30.000+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 24 25 26 Cl Cl O O O N C C C C C C C C C H H H H H H H H H H H 0.023245 0.049970 -0.166963 -0.396064 -0.235472 -0.086901 -0.594544 -0.455289 0.444534 -0.309092 0.329918 -0.409662 -0.755896 -0.223514 -0.110277 0.258536 0.253398 0.213920 0.270603 0.207136 0.204164 0.267861 0.270772 0.316448 0.275937 0.357231 0.00000 -14.06281 -10.03333 -10.02929 -9.99618 -9.98950 -9.97518 -9.95123 -9.94730 -9.94655 -9.94417 -9.22642 -9.17392 -7.05292 -7.03785 -7.03768 -7.00058 -6.98546 -6.98541 -1.05894 -0.97683 -0.90279 -0.88419 -0.82885 -0.78246 -0.77189 -0.73690 -0.70017 -0.66129 -0.63997 -0.58652 -0.57947 -0.53933 -0.52056 -0.49510 -0.48661 -0.46391 -0.45437 -0.43806 -0.43546 -0.42654 -0.41617 -0.40911 -0.39857 -0.38634 -0.37984 -0.37337 -0.36264 -0.35931 -0.35158 -0.33323 -0.32808 -0.30939 -0.28647 -0.27243 -0.25801 -0.25717 -0.23672 -0.23365 -0.22086 -0.19796 -0.07360 -0.05111 -0.03923 -0.03366 -0.01193 0.04295 0.05310 0.06521 0.07029 0.07827 0.08662 0.09823 0.09978 0.11074 0.11394 0.12412 0.13596 0.14013 0.15727 0.16322 0.17468 0.18269 0.19286 0.20680 0.21552 0.22375 0.24231 0.25052 0.26298 0.26946 0.28308 0.28461 0.28862 0.29280 0.30691 0.31706 0.32448 0.33217 0.33980 0.34381 0.36024 0.37007 0.38367 0.38966 0.39041 0.40705 0.41144 0.42246 0.44143 0.46398 0.47046 0.47912 0.50073 0.52070 0.53124 0.58477 0.61726 0.64172 0.64856 0.65820 0.66400 0.67040 0.68669 0.68709 0.69386 0.71627 0.73506 0.74429 0.77532 0.78798 0.80237 0.81843 0.85410 0.86461 0.88146 0.89445 0.90013 0.93552 0.94317 0.96239 0.96939 0.99830 1.03788 1.05416 1.07058 1.10084 1.10414 1.12777 1.13477 1.15217 1.17856 1.18815 1.23233 1.27818 1.33295 1.36697 1.46422 1.64644 1.68344 1.69540 5.83943 5.85337 5.86158 5.89597 5.91069 5.91863 8.70901 8.82332 22.29017 22.37969 22.38840 22.47897 22.53051 22.57376 22.59159 22.61207 22.68648 31.47304 41.46908 41.52288 41.53387 217.59016 217.73633 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 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-0.00930 0.00502 -0.00674 0.00080 -0.09544 -0.06313 -0.00562 -0.00219 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22402 0.97435 1.01144 1.08957 0.92163 1.79993 1.78447 1.80272 0.22779 0.22906 0.22758 0.88495 0.68771 0.92034 0.90088 0.61442 0.95844 0.74385 1.22399 0.97509 1.00915 1.10274 0.90753 1.79673 1.79074 1.79966 0.22741 0.22776 0.22747 0.85063 0.77601 0.88502 0.82617 0.70595 0.88807 1.13241 0.85925 0.95812 0.89378 1.07005 1.17279 1.17371 0.25371 0.33112 0.37997 1.13232 0.85952 0.94394 0.90017 1.17827 1.04451 1.22465 0.44449 0.24683 0.46761 1.13249 0.85923 0.96711 0.87469 1.03263 1.30007 1.05429 0.27578 0.45368 0.33473 1.15925 0.83104 0.82448 0.69000 1.03499 0.96634 1.06304 0.23592 0.04738 0.25250 1.17425 0.81419 0.72653 0.73538 0.81643 0.97510 0.87484 0.07079 0.26944 0.13633 1.17435 0.81421 0.73795 0.63442 0.90766 0.82600 0.89614 0.09604 0.13688 0.17195 1.17445 0.81404 0.77261 0.29725 0.89693 0.75557 0.87069 -0.08461 -0.06449 0.12981 1.17442 0.81429 0.74302 0.59529 0.79516 0.89540 0.89098 0.07435 0.16014 0.14843 1.17454 0.81423 0.79177 0.20547 0.82281 0.86451 0.79536 0.06835 0.00602 0.10260 1.17434 0.81422 0.75155 0.53171 0.86490 0.94637 0.82196 0.09064 0.19729 0.21105 1.17433 0.81407 0.71952 0.86535 0.93333 0.75389 0.94464 0.20810 0.10061 0.20645 1.17433 0.81429 0.75227 0.46335 0.91151 0.87998 0.84265 0.16418 -0.02380 0.20979 1.17443 0.81413 0.76405 0.49060 0.76268 0.88507 0.86746 0.08164 0.04186 0.17596 0.50945 0.22170 0.51157 0.24056 0.51507 0.28139 0.50643 0.22187 0.51199 0.30594 0.51566 0.27142 0.50991 0.22450 0.50660 0.22474 0.50357 0.18125 0.50720 0.21878 0.46270 0.16466 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl O O O N C C C C C C C C C H H H H H H H H H H H -0.003136 0.036013 -0.224892 -0.442328 -0.284714 -0.104942 -0.593280 -0.395600 0.437742 -0.291471 0.354332 -0.404044 -0.720294 -0.188558 -0.057874 0.268856 0.247872 0.203549 0.271700 0.182063 0.212914 0.265593 0.268654 0.315183 0.274020 0.372641 0.00000 2.38261071e+00 1.77472471e+00 -1.37792571e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0560 4.5109 -3.5023 8.3240 -124.7179 -102.4396 -100.6628 2.4661 10.1590 -0.9775 -15.4445 6.8338 8.6106 2.4661 10.1590 -0.9775 118.0351 131.6730 -41.4816 24.0459 29.3858 -32.4799 -0.0092 21.8715 -11.3667 11.1453 -4555.0991 -2036.8474 -476.7567 143.2130 36.8406 -65.8667 -103.3570 -145.2370 -78.2179 -1035.7865 -811.4192 -427.8810 -59.8143 -34.3888 -1.3832 0 -1549.1031204 6.414E-9 4.17E-5 -11.4825838,5.0807852,6.4017986,1.8335128,7.5529551,-0.7267715 C01 [X(C9H11Cl2N1O3)] 2.3826107 1.7747247 -1.3779257 @ 0.000001194 0.000011361 -0.000025393 0.000007044 -0.000014624 -0.000004091 0.000033117 -0.000074356 0.000056219 0.000113744 -0.000011791 -0.000100891 -0.000004797 -0.000017915 0.000014707 -0.000000147 -0.000124350 0.000000997 0.000016782 0.000053044 -0.000023381 -0.000048757 0.000142485 0.000015609 -0.000051548 0.000087974 -0.000033260 -0.000052371 -0.000079870 0.000140533 0.000009816 -0.000000502 -0.000004006 0.000003198 -0.000040418 -0.000014381 -0.000084432 0.000019015 -0.000006053 -0.000008637 0.000013053 0.000008630 0.000006506 0.000009186 -0.000030197 0.000001971 0.000013604 -0.000001790 0.000011263 0.000002554 0.000007881 0.000013455 -0.000022219 0.000016781 0.000006308 -0.000010871 -0.000011331 -0.000012212 0.000003040 -0.000000052 -0.000003211 0.000012168 -0.000021526 -0.000005805 0.000001157 0.000009879 0.000047211 -0.000025253 0.000000220 0.000021315 0.000029074 -0.000009769 -0.000005692 0.000001690 0.000006438 -0.000015314 0.000022766 0.000008226 241.0071999999999 AuxInfo=1/0/N:12,14,8,10,13,7,9,15,11,1,2,6,4,5,3/CRV:1.3,2.3,7.3,8.3,9.3,14.1/rA:26ClClOOO1NCCC3CC3C3CC3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s4s8;s5s6;s9;s1s11;s12;s2s3s14;s7;s7;s8;s8;s10;s10;s12;s13;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000053195 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H11Cl2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.0071999999999 0 1 AuxInfo=1/0/N:12,14,8,10,13,7,9,15,11,1,2,6,4,5,3/CRV:1.3,2.3,7.3,8.3,9.3,14.1/rA:26ClClOOO1NCCC3CC3C3CC3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s4s8;s5s6;s9;s1s11;s12;s2s3s14;s7;s7;s8;s8;s10;s10;s12;s13;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10347.inp" -scrdir="/scratch/" chk=000053195-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 000053195 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000178 0.000060 0.046647 0.013864 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.960559e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1197.9753786108 188 428 188 65 65 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.0071999999999 AuxInfo=1/0/N:12,14,8,10,13,7,9,15,11,1,2,6,4,5,3/CRV:1.3,2.3,7.3,8.3,9.3,14.1/rA:26ClClOOO1NCCC3CC3C3CC3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s4s8;s5s6;s9;s1s11;s12;s2s3s14;s7;s7;s8;s8;s10;s10;s12;s13;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.468947 0.000000 4.900126 2.701428 0.000000 5.650751 8.535226 6.297597 0.000000 2.976450 6.754996 4.659977 2.734658 0.000000 4.109152 5.701584 3.147426 3.364368 2.316656 0.000000 4.752266 5.178916 2.483413 4.721063 3.695057 1.487754 0.000000 5.282288 6.429951 4.073889 2.509788 2.779306 1.493656 2.544027 0.000000 5.426042 3.919958 1.424028 5.666590 4.569004 2.513973 1.500080 3.245588 0.000000 5.814312 7.957835 5.542245 1.453318 3.056512 2.572686 3.669340 1.553157 4.660635 0.000000 2.816420 5.907079 3.594637 3.423562 1.269365 1.387156 2.537589 2.479531 3.463453 3.182517 0.000000 6.778069 4.013126 2.287267 6.434817 5.731573 3.631191 2.662851 3.926349 1.384734 5.330387 4.723770 0.000000 1.856372 5.507823 3.399789 4.909541 2.463177 2.489186 2.906138 3.870599 3.668621 4.640479 1.539729 5.045604 0.000000 7.165829 2.882352 2.295564 7.438377 6.455661 4.628279 3.783480 4.987152 2.292877 6.486976 5.488354 1.450596 5.611261 0.000000 6.134212 1.767220 1.401153 7.319932 5.865348 4.356394 3.655027 5.009681 2.254911 6.544021 4.894965 2.259940 4.759188 1.380313 0.000000 5.677413 6.012698 3.384162 4.812084 4.364059 2.112566 1.104694 2.684161 2.116702 3.538958 3.331500 2.820649 3.851209 4.171691 4.365972 0.000000 4.295851 5.335101 2.718198 5.325905 3.918202 2.125609 1.103363 3.446446 2.146139 4.382140 2.672380 3.383901 2.474908 4.341127 3.996515 1.769050 0.000000 6.142827 6.327810 4.012078 3.391385 3.843796 2.090915 2.496507 1.104750 2.923349 2.194347 3.352765 3.254384 4.563796 4.436421 4.750308 2.326836 3.549575 0.000000 5.333946 6.202758 4.173652 2.561746 2.735055 2.134211 3.273596 1.106692 3.627832 2.166687 2.732711 4.223303 4.144146 5.030382 4.962445 3.617914 4.169980 1.786093 0.000000 5.712051 8.308995 5.734329 2.138479 3.290990 2.664401 3.541662 2.186919 4.784471 1.113568 3.233435 5.556357 4.497439 6.813284 6.849631 3.265878 4.048096 2.702794 3.057673 0.000000 6.906676 8.532848 6.188261 2.045146 4.110350 3.448142 4.339306 2.176068 5.178549 1.104992 4.229703 5.596645 5.683368 6.788205 7.044776 4.004964 5.159238 2.359088 2.661765 1.796919 0.000000 7.571669 5.037912 3.339918 6.525486 6.249281 4.042069 3.086071 4.059207 2.208117 5.291522 5.296030 1.088639 5.782644 2.269059 3.312561 2.838562 3.886611 3.160074 4.476002 5.487682 5.362693 0.000000 2.403308 6.095251 3.849582 5.310080 3.162527 2.836966 2.912852 4.277169 3.904319 4.882213 2.194541 5.275386 1.102404 5.980003 5.234425 3.673919 2.151105 4.866805 4.785547 4.488535 5.905307 5.914401 0.000000 2.415231 4.446523 2.534811 5.595178 3.193228 2.788179 2.850726 4.165521 3.154990 5.219460 2.192241 4.485070 1.100626 4.821816 3.828302 3.917667 2.455773 4.687359 4.330896 5.192726 6.186779 5.358442 1.804221 0.000000 8.207651 3.243450 3.342410 8.301309 7.459852 5.647640 4.815995 5.863353 3.345997 7.340977 6.537580 2.282421 6.687725 1.086659 2.206626 5.097046 5.392241 5.218958 5.843976 7.718094 7.533341 2.754835 7.062940 5.875352 0.000000 4.710059 8.039374 5.862743 1.003182 1.813501 3.023500 4.480102 2.566958 5.426693 1.989555 2.713898 6.351735 4.139941 7.255234 6.955219 4.784505 4.961261 3.618317 2.512450 2.499899 2.858547 6.604837 4.635009 4.864851 8.175076 0.000000 C9H11Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.0071999999999 AuxInfo=1/0/N:12,14,8,10,13,7,9,15,11,1,2,6,4,5,3/CRV:1.3,2.3,7.3,8.3,9.3,14.1/rA:26ClClOOO1NCCC3CC3C3CC3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s4s8;s5s6;s9;s1s11;s12;s2s3s14;s7;s7;s8;s8;s10;s10;s12;s13;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5463679 0.2713156 0.2001885 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= 7260 NPrTT= 35857 LenC2= 6386 LenP2D= 20652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.31D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 180 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1548.81470811756 -1547.89244010707 0.922268010494 -1548.63291223987 -0.740472132802 -1549.04257839797 -0.409666158097 -1549.05444955018 -0.011871152212 -1549.09896303936 -0.044513489184 -1549.10206959666 -0.003106557300 -1549.10282630607 -0.000756709404 -1549.10297724277 -0.000150936701 -1549.10300764725 -0.000030404484 -1549.10301951226 -0.000011865010 -1549.10305739799 -0.000037885728 -1549.10305686446 0.000000533532 -1549.10305773634 -0.000000871876 -1549.10305777924 -0.000000042901 -1549.10305781143 -0.000000032197 -1549.10305781270 -0.000000001266 -1549.10305781272 -0.000000000021 -1549.10305781279 -0.000000000070 -1549.10305781 19 1.543698517364e+03 -6.051850389951e+03 1.761073436164e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 939524096 MDV= 781572638 LenX= 781572638 LenY= 781536853 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207661. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.87D-15 1.23D-09 XBig12= 2.05D+02 6.59D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.87D-15 1.23D-09 XBig12= 7.49D+01 1.73D+00. 78 vectors produced by pass 2 Test12= 9.87D-15 1.23D-09 XBig12= 4.89D-01 1.76D-01. 78 vectors produced by pass 3 Test12= 9.87D-15 1.23D-09 XBig12= 3.93D-04 2.47D-03. 62 vectors produced by pass 4 Test12= 9.87D-15 1.23D-09 XBig12= 1.17D-07 3.58D-05. 8 vectors produced by pass 5 Test12= 9.87D-15 1.23D-09 XBig12= 7.25D-12 3.02D-07. 3 vectors produced by pass 6 Test12= 9.87D-15 1.23D-09 XBig12= 1.32D-15 5.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 385 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.720 -2.323 146.914 -2.954 -13.280 89.491 236.353 -18.543 262.997 -0.014 -41.132 159.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1324S 2017-05-17T23:54:11.000+02:00 -100.74757 -100.69536 -18.86843 -18.76073 -18.72780 -14.06278 -10.03333 -10.02927 -9.99616 -9.98949 -9.97518 -9.95124 -9.94728 -9.94654 -9.94417 -9.22642 -9.17393 -7.05292 -7.03785 -7.03768 -7.00059 -6.98546 -6.98542 -1.05894 -0.97682 -0.90280 -0.88419 -0.82884 -0.78246 -0.77188 -0.73689 -0.70017 -0.66129 -0.63997 -0.58651 -0.57947 -0.53933 -0.52056 -0.49510 -0.48661 -0.46391 -0.45437 -0.43806 -0.43546 -0.42654 -0.41617 -0.40911 -0.39857 -0.38633 -0.37984 -0.37337 -0.36264 -0.35930 -0.35158 -0.33323 -0.32808 -0.30939 -0.28646 -0.27243 -0.25801 -0.25717 -0.23671 -0.23365 -0.22086 -0.19796 -0.07359 -0.05110 -0.03922 -0.03366 -0.01192 0.04297 0.05310 0.06521 0.07029 0.07831 0.08663 0.09824 0.09979 0.11080 0.11395 0.12414 0.13597 0.14013 0.15727 0.16323 0.17467 0.18269 0.19287 0.20682 0.21552 0.22377 0.24234 0.25053 0.26298 0.26944 0.28312 0.28462 0.28861 0.29280 0.30688 0.31707 0.32449 0.33217 0.33981 0.34384 0.36026 0.37010 0.38368 0.38967 0.39042 0.40707 0.41144 0.42246 0.44147 0.46407 0.47049 0.47914 0.50072 0.52070 0.53124 0.58479 0.61726 0.64174 0.64856 0.65821 0.66402 0.67039 0.68670 0.68712 0.69389 0.71626 0.73506 0.74429 0.77535 0.78801 0.80237 0.81844 0.85411 0.86464 0.88146 0.89446 0.90015 0.93552 0.94316 0.96238 0.96938 0.99831 1.03787 1.05415 1.07059 1.10086 1.10414 1.12777 1.13478 1.15218 1.17854 1.18813 1.23234 1.27818 1.33296 1.36703 1.46420 1.64644 1.68344 1.69541 5.83942 5.85337 5.86158 5.89598 5.91068 5.91861 8.70900 8.82332 22.29018 22.37970 22.38841 22.47896 22.53052 22.57376 22.59159 22.61208 22.68649 31.47307 41.46909 41.52288 41.53388 217.59015 217.73633 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl O O O N C C C C C C C C C H H H H H H H H H H H -0.003095 0.035994 -0.224972 -0.442332 -0.284712 -0.105054 -0.593131 -0.395643 0.437873 -0.291446 0.354473 -0.404073 -0.720377 -0.188583 -0.057849 0.268833 0.247844 0.203530 0.271693 0.182054 0.212903 0.265595 0.268655 0.315166 0.274019 0.372638 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 Cl Cl O O O N C C C C C C C C C -0.003095 0.035994 -0.224972 -0.069694 -0.284712 -0.105054 -0.076455 0.079579 0.437873 0.103510 0.354473 -0.138478 -0.136557 0.085436 -0.057849 0.00000 2.29554385e+00 -1.55040584e+00 1.74674968e+00 1.50720370e+02 -2.32252989e+00 1.46913950e+02 -2.95398458e+00 -1.32803689e+01 8.94905380e+01 -6.4021 -2.8924 -0.0034 -0.0029 -0.0027 4.8711 20.4369 30.4703 38.3274 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4338 30.4673 38.3199 54.4106 70.8560 112.4821 127.3180 151.4931 155.9312 215.8178 218.9813 267.0912 293.2935 320.5686 373.8765 375.8869 447.7165 454.1416 478.1506 557.9355 587.5512 592.7380 639.0035 689.9601 729.1241 734.1503 758.1535 800.4974 845.2494 863.3650 880.3504 897.3195 909.1210 932.0520 957.5356 1013.7952 1016.7769 1046.0167 1056.6725 1092.7642 1133.0829 1172.2877 1173.1081 1203.0067 1210.0907 1226.7109 1268.4405 1286.1730 1325.9650 1342.6697 1346.9835 1352.3197 1403.8685 1425.1055 1429.7051 1450.4492 1465.4260 1471.6287 1505.9444 1589.8745 1598.7444 2931.9910 3003.3033 3019.7593 3035.8980 3046.2564 3068.7278 3076.0913 3117.2974 3222.3902 3251.9794 3345.6298 9.5492 9.9773 4.2709 5.1665 6.0297 3.0189 9.7875 4.5694 6.4354 5.7762 3.8720 7.5066 5.5025 4.8754 3.2815 5.5571 5.3070 2.2472 3.1310 3.2697 5.8856 4.0931 4.4914 1.1129 5.0466 4.1745 5.7533 1.2476 2.8393 1.4389 2.8160 4.5077 6.4396 1.8529 2.1687 2.4298 1.7287 2.5625 2.5089 6.6602 2.6680 1.0934 1.7299 1.5202 1.3880 1.9930 1.3980 1.3922 2.1280 1.4558 1.2781 1.3191 2.0665 1.1961 1.0928 1.1370 1.0880 1.1617 8.1939 6.7707 6.4628 1.0695 1.0601 1.0611 1.0577 1.0946 1.1021 1.1014 1.1068 1.0967 1.1027 1.0660 0.0023 0.0055 0.0037 0.0090 0.0178 0.0225 0.0935 0.0618 0.0922 0.1585 0.1094 0.3155 0.2789 0.2952 0.2703 0.4626 0.6268 0.2731 0.4218 0.5997 1.1971 0.8473 1.0805 0.3121 1.5807 1.3256 1.9484 0.4710 1.1952 0.6319 1.2859 2.1384 3.1358 0.9484 1.1716 1.4714 1.0530 1.6519 1.6505 4.6859 2.0182 0.8853 1.4027 1.2962 1.1975 1.7670 1.3252 1.3569 2.2043 1.5463 1.3663 1.4213 2.3996 1.4312 1.3161 1.4093 1.3765 1.4823 10.9486 10.0835 9.7325 5.4171 5.6337 5.7009 5.7435 5.9844 6.1147 6.1405 6.3368 6.7097 6.8707 7.0300 1.8914 2.0205 1.1880 1.3243 1.3658 5.5268 1.5044 4.2893 6.8404 0.6796 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