Gaussian 09 GINC-KIMIK2077 CBGUSER 000284890 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 419.68579999999986 0 1 AuxInfo=1/0/N:15,16,14,13,18,17,2,1,6,7,8,3,4,5,12,11,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)/CRV:1.3,2.3,15.1,16.1/rA:18ClClClClClClClClOOO1O1CCC3C3CC/rB:;;;;;;;;;;;s1s9;s2s10;s9s12s14;s10s11s13;s3s4s5s13;s6s7s8s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15148.inp" -scrdir="/scratch/" chk=000284890.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284890 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 35 35 35 35 16 16 16 16 12 12 12 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 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 1 2 3 4 5 6 7 8 9 9 10 10 11 12 13 13 14 14 13 14 17 17 17 18 18 18 13 15 14 16 16 15 16 17 15 18 1.763 1.763 1.7395 1.7584 1.7457 1.7395 1.7584 1.7457 1.4214 1.3945 1.4214 1.3945 1.1902 1.1902 1.5396 1.553 1.5396 1.5531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 1 1 1 9 9 16 2 2 2 10 10 15 9 9 12 10 10 11 3 3 3 4 4 5 6 6 6 7 7 8 9 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 9 16 17 16 17 17 10 15 18 15 18 18 12 14 14 11 13 13 4 5 13 5 13 13 7 8 14 8 14 14 123.1398 123.1413 109.3475 107.6988 111.6276 114.5174 102.5157 111.1456 109.3465 107.6984 111.6272 114.519 102.5159 111.1457 116.1246 116.5991 127.2736 116.1248 116.5986 127.2739 109.1999 110.1809 111.0139 108.9904 107.2311 110.152 109.2 110.1803 111.0137 108.9899 107.2319 110.1523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 13 13 16 16 16 14 14 1 1 9 9 17 17 1 1 1 9 9 9 16 16 16 2 2 10 10 18 18 2 2 2 10 10 10 15 15 15 9 9 9 9 9 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 13 13 13 15 15 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 1 16 17 12 14 2 15 18 11 13 10 11 10 11 10 11 3 4 5 3 4 5 3 4 5 9 12 9 12 9 12 6 7 8 6 7 8 6 7 8 91.0347 -29.9152 -150.4049 -173.2179 7.3444 91.0484 -29.9012 -150.392 -173.227 7.3303 -99.2449 81.3838 22.6099 -156.7614 138.1909 -41.1804 63.3108 -177.4806 -59.0083 -53.6303 65.5783 -175.9494 -176.4241 -57.2156 61.2568 -99.2574 81.3769 22.5968 -156.7689 138.1791 -41.1865 63.3065 -177.4844 -59.012 -53.6334 65.5757 -175.9519 -176.4292 -57.2201 61.2523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 108 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 18 18 18 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= 9870 NPrTT= 45520 LenC2= 7706 LenP2D= 22320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.25D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00463 0.00565 0.01125 0.01253 0.01294 0.01570 0.04000 0.04966 0.05402 0.07522 0.08319 0.08379 0.08602 0.09222 0.10461 0.12413 0.13458 0.15746 0.19681 0.19940 0.21537 0.21842 0.23664 0.24982 0.24999 0.25000 0.25003 0.25301 0.25913 0.26110 0.26647 0.27238 0.27405 0.28288 0.28425 0.29299 0.29704 0.30066 0.30906 0.31202 0.31531 0.34900 0.37924 0.39389 0.44289 0.47007 1.06350 1.09909 RFO step: Lambda=-5.83288088D-07. 1 2 3 0.00134919 0.00000129 0.00000000 0.00000148 0.00000093 0.00000093 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.58044 3.58045 3.48871 3.53082 3.47147 3.48871 3.53081 3.47147 2.72313 2.69357 2.72313 2.69357 2.31732 2.31732 2.92861 2.96556 2.92862 2.96555 2.16978 2.16980 1.90467 1.84203 1.90956 1.98437 1.83535 1.98718 1.90465 1.84202 1.90955 1.98438 1.83536 1.98720 2.06502 2.00913 2.20891 2.06502 2.00913 2.20891 1.90499 1.90341 1.91969 1.91116 1.86241 1.96128 1.90500 1.90341 1.91969 1.91115 1.86242 1.96126 1.46250 -0.58846 -2.77371 -2.97410 0.18390 1.46258 -0.58835 -2.77364 -2.97355 0.18379 -1.69115 1.46770 0.39577 -2.72857 2.49748 -0.62686 1.15502 -3.06397 -0.96903 -0.88863 1.17556 -3.01269 -3.07211 -1.00792 1.08701 -1.69122 1.46836 0.39567 -2.72794 2.49742 -0.62619 1.15499 -3.06399 -0.96906 -0.88864 1.17557 -3.01269 -3.07216 -1.00795 1.08697 -0.00019 -0.00019 0.00000 0.00007 0.00016 0.00000 0.00007 0.00016 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00003 -0.00006 -0.00006 0.00003 0.00005 -0.00004 0.00000 -0.00002 -0.00002 0.00003 0.00005 -0.00004 0.00000 -0.00002 -0.00002 -0.00005 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00006 -0.00006 0.00007 -0.00006 0.00004 0.00007 -0.00006 -0.00006 0.00007 -0.00006 0.00005 0.00007 0.00003 -0.00006 -0.00002 0.00005 0.00004 0.00002 -0.00006 -0.00002 0.00003 0.00004 -0.00004 -0.00002 0.00003 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00003 -0.00004 0.00004 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00046 -0.00046 -0.00001 0.00012 0.00023 -0.00001 0.00012 0.00023 0.00000 -0.00010 0.00000 -0.00010 0.00002 0.00002 0.00016 0.00022 0.00017 0.00022 -0.00021 -0.00020 0.00008 0.00031 -0.00003 0.00002 -0.00024 -0.00013 0.00007 0.00031 -0.00004 0.00003 -0.00025 -0.00011 -0.00003 -0.00011 0.00014 -0.00003 -0.00011 0.00014 0.00010 -0.00001 -0.00005 0.00015 0.00000 -0.00017 0.00010 -0.00002 -0.00006 0.00015 0.00000 -0.00017 -0.00016 -0.00062 -0.00029 0.00015 0.00001 -0.00012 -0.00057 -0.00026 0.00033 -0.00003 0.00031 -0.00008 0.00062 0.00023 0.00022 -0.00018 -0.00030 -0.00021 -0.00012 -0.00024 -0.00015 -0.00007 -0.00001 0.00008 0.00016 0.00027 0.00012 0.00058 0.00043 0.00018 0.00003 0.00010 0.00019 0.00027 0.00017 0.00025 0.00034 0.00039 0.00048 0.00056 -0.00047 -0.00046 -0.00016 0.00025 0.00033 -0.00017 0.00025 0.00033 -0.00019 0.00018 -0.00021 0.00019 -0.00005 -0.00005 0.00010 0.00037 0.00006 0.00039 -0.00018 -0.00026 0.00030 0.00035 0.00000 -0.00016 -0.00015 -0.00031 0.00029 0.00041 0.00000 -0.00029 -0.00010 -0.00028 -0.00005 -0.00010 0.00017 -0.00007 -0.00010 0.00013 -0.00031 -0.00004 0.00035 -0.00037 -0.00003 0.00037 -0.00033 -0.00007 0.00032 -0.00035 0.00002 0.00039 -0.00104 -0.00158 -0.00097 0.00421 0.00263 -0.00199 -0.00252 -0.00190 0.00104 0.00359 -0.00202 0.00077 -0.00152 0.00128 -0.00208 0.00072 0.00007 -0.00012 -0.00038 -0.00020 -0.00039 -0.00065 0.00031 0.00012 -0.00014 -0.00112 -0.00285 -0.00067 -0.00240 -0.00124 -0.00297 0.00032 0.00012 -0.00008 0.00004 -0.00016 -0.00036 0.00067 0.00046 0.00027 -0.00092 -0.00092 -0.00017 0.00037 0.00056 -0.00017 0.00037 0.00056 -0.00019 0.00009 -0.00021 0.00009 -0.00003 -0.00003 0.00026 0.00060 0.00023 0.00061 -0.00038 -0.00046 0.00037 0.00065 -0.00003 -0.00013 -0.00039 -0.00044 0.00036 0.00072 -0.00003 -0.00027 -0.00035 -0.00039 -0.00008 -0.00020 0.00032 -0.00010 -0.00020 0.00026 -0.00021 -0.00005 0.00030 -0.00023 -0.00002 0.00020 -0.00023 -0.00008 0.00026 -0.00020 0.00002 0.00022 -0.00120 -0.00220 -0.00127 0.00437 0.00264 -0.00211 -0.00309 -0.00217 0.00137 0.00355 -0.00171 0.00069 -0.00089 0.00151 -0.00186 0.00054 -0.00023 -0.00033 -0.00050 -0.00043 -0.00054 -0.00071 0.00030 0.00020 0.00002 -0.00085 -0.00273 -0.00009 -0.00197 -0.00106 -0.00295 0.00042 0.00030 0.00019 0.00021 0.00009 -0.00002 0.00106 0.00094 0.00083 3.57952 3.57953 3.48854 3.53119 3.47203 3.48854 3.53118 3.47203 2.72295 2.69366 2.72292 2.69365 2.31730 2.31729 2.92887 2.96615 2.92885 2.96616 2.16940 2.16933 1.90505 1.84269 1.90953 1.98423 1.83495 1.98674 1.90501 1.84273 1.90952 1.98412 1.83500 1.98681 2.06493 2.00892 2.20922 2.06493 2.00893 2.20917 1.90478 1.90335 1.91999 1.91093 1.86238 1.96148 1.90477 1.90333 1.91995 1.91094 1.86244 1.96148 1.46129 -0.59066 -2.77497 -2.96974 0.18655 1.46046 -0.59145 -2.77581 -2.97218 0.18734 -1.69286 1.46839 0.39487 -2.72706 2.49561 -0.62632 1.15480 -3.06430 -0.96954 -0.88907 1.17502 -3.01340 -3.07181 -1.00772 1.08704 -1.69207 1.46562 0.39558 -2.72990 2.49635 -0.62914 1.15541 -3.06368 -0.96886 -0.88843 1.17566 -3.01271 -3.07110 -1.00702 1.08780 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000052 0.005427 0.001349 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.225097e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 6 7 8 9 9 10 10 11 12 13 13 14 14 13 14 17 17 17 18 18 18 13 15 14 16 16 15 16 17 15 18 1.8947 1.8947 1.8461 1.8684 1.837 1.8461 1.8684 1.837 1.441 1.4254 1.441 1.4254 1.2263 1.2263 1.5498 1.5693 1.5498 1.5693 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 13 14 1 1 1 9 9 16 2 2 2 10 10 15 9 9 12 10 10 11 3 3 3 4 4 5 6 6 6 7 7 8 9 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 9 16 17 16 17 17 10 15 18 15 18 18 12 14 14 11 13 13 4 5 13 5 13 13 7 8 14 8 14 14 124.3195 124.3202 109.1298 105.5406 109.41 113.6958 105.1578 113.8569 109.1285 105.5397 109.4094 113.6967 105.1582 113.8581 118.3168 115.1144 126.5611 118.317 115.1145 126.5614 109.148 109.0573 109.9904 109.5013 106.708 112.3728 109.1484 109.0575 109.9899 109.5008 106.709 112.3722 -DE/DX = -0.0001|-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 = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 15 15 15 13 13 16 16 16 14 14 1 1 9 9 17 17 1 1 1 9 9 9 16 16 16 2 2 10 10 18 18 2 2 2 10 10 10 15 15 9 9 9 9 9 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 13 13 13 15 15 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 18 18 18 18 18 18 18 18 1 16 17 12 14 2 15 18 11 13 10 11 10 11 10 11 3 4 5 3 4 5 3 4 5 9 12 9 12 9 12 6 7 8 6 7 8 6 7 83.7948 -33.7164 -158.9217 -170.4034 10.5368 83.7996 -33.7102 -158.9179 -170.3716 10.5306 -96.8957 84.0931 22.6758 -156.3354 143.0948 -35.9164 66.178 -175.5525 -55.5216 -50.9148 67.3547 -172.6144 -176.0192 -57.7498 62.2812 -96.8998 84.1308 22.6701 -156.2993 143.0914 -35.8781 66.1762 -175.5535 -55.523 -50.9151 67.3551 -172.6143 -176.0218 -57.7515 -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 = -0.0001|-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 = 0.0|-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 0 419.68579999999986 AuxInfo=1/0/N:15,16,14,13,18,17,2,1,6,7,8,3,4,5,12,11,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)/CRV:1.3,2.3,15.1,16.1/rA:18ClClClClClClClClOOO1O1CCC3C3CC/rB:;;;;;;;;;;;s1s9;s2s10;s9s12s14;s10s11s13;s3s4s5s13;s6s7s8s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.704621 0.000000 3.304776 6.097630 0.000000 4.292335 5.868255 2.851192 0.000000 3.235650 6.191304 2.858049 2.852556 0.000000 6.097560 3.304721 7.746659 6.206707 7.310513 0.000000 5.868120 4.292352 6.206607 4.322706 6.390756 2.851199 0.000000 6.191225 3.235705 7.310396 6.390768 7.948300 2.858041 2.852549 0.000000 2.605556 3.512670 2.839780 2.914221 3.900286 5.106012 3.844921 4.516573 0.000000 3.512539 2.605545 5.106017 3.845014 4.516631 2.839829 2.914222 3.900305 2.798813 0.000000 3.325755 4.361884 4.672241 3.348351 2.908998 4.698546 4.568950 6.080091 3.597821 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5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74386 1.22397 0.97501 1.00998 1.09723 0.91356 1.80212 1.80347 1.78221 0.22659 0.22644 0.22888 0.92435 0.94204 0.66417 0.86852 0.90189 0.45818 0.74386 1.22397 0.97501 1.00998 1.09723 0.91356 1.80211 1.80348 1.78221 0.22659 0.22644 0.22888 0.92432 0.94210 0.66413 0.86847 0.90194 0.45819 0.74387 1.22397 0.97499 1.01003 1.09794 0.89323 1.79938 1.78543 1.80315 0.22685 0.22844 0.22646 0.88967 0.70696 0.93814 0.80845 0.48746 0.88236 0.74387 1.22397 0.97487 1.01045 1.09562 0.89431 1.80128 1.80369 1.78299 0.22671 0.22642 0.22882 0.91268 0.94485 0.67381 0.85492 0.89167 0.47135 0.74387 1.22396 0.97496 1.01016 1.09731 0.89597 1.79334 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1.17448 0.81399 0.79983 0.16059 0.80814 0.91409 0.77158 0.02925 0.06766 0.12271 1.17448 0.81399 0.79983 0.16058 0.80814 0.91418 0.77150 0.02925 0.06758 0.12279 1.17444 0.81373 0.69547 0.99128 0.86954 0.84456 0.84272 0.21757 0.22437 0.21811 1.17444 0.81373 0.69547 0.99126 0.86953 0.84457 0.84272 0.21758 0.22435 0.21813 0.0001 0.0009 0.9329 0.9329 -155.8186 -167.2167 -151.5775 -3.2900 0.0031 0.0142 2.3856 -9.0124 6.6267 -3.2900 0.0031 0.0142 -0.0010 0.0250 16.2643 0.0007 0.0117 11.9617 -0.0044 0.0010 7.8242 0.9681 -6070.6485 -1395.4595 -1444.0799 151.4883 0.0726 87.1474 -0.0617 0.0887 -0.0203 -1197.8655 -1275.3239 -480.8042 -0.0816 0.0786 51.1074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419.68579999999986 AuxInfo=1/0/N:15,16,14,13,18,17,2,1,6,7,8,3,4,5,12,11,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)/CRV:1.3,2.3,15.1,16.1/rA:18ClClClClClClClClOOO1O1CCC3C3CC/rB:;;;;;;;;;;;s1s9;s2s10;s9s12s14;s10s11s13;s3s4s5s13;s6s7s8s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.524157 0.000000 3.421739 6.093716 0.000000 4.500979 6.128250 3.026907 0.000000 3.322898 6.263470 2.999600 3.026106 0.000000 6.093677 3.421691 8.000659 6.638751 7.624686 0.000000 6.128258 4.500984 6.638774 4.910138 6.983763 3.026909 0.000000 6.263444 3.322889 7.624671 6.983725 8.373857 2.999603 3.026094 0.000000 2.730540 3.556957 2.922984 3.063811 4.062558 5.228676 4.035330 4.738463 0.000000 3.556921 2.730521 5.228682 4.035313 4.738479 2.922982 3.063840 4.062553 2.781727 0.000000 3.421164 4.459737 4.831561 3.430891 3.087517 4.820810 4.885878 6.339436 3.642521 2.278962 0.000000 4.460002 3.421492 4.820836 4.885594 6.339434 4.831453 3.430480 3.087459 2.278961 3.642442 5.399583 0.000000 1.894687 3.722327 2.802114 2.764000 2.834075 5.364259 4.684089 5.603438 1.441020 2.511680 2.483865 3.614574 0.000000 3.722312 1.894691 5.364266 4.684065 5.603453 2.802103 2.764012 2.834065 2.511684 1.441017 3.614544 2.483866 2.913107 0.000000 3.513698 2.750439 4.307451 4.124941 5.333539 4.232989 3.158417 3.322301 1.425376 2.504661 4.189743 1.226274 2.534630 1.549758 0.000000 2.750449 3.513730 4.232981 3.158351 3.322315 4.307452 4.124932 5.333528 2.504646 1.425374 1.226274 4.189681 1.549753 2.534633 2.973701 0.000000 2.833511 5.288858 1.846148 1.868431 1.837024 6.695251 5.589366 6.943798 2.392042 3.803796 3.039264 4.641763 1.569305 4.352322 3.749252 2.613761 0.000000 5.288839 2.833504 6.695253 5.589337 6.943811 1.846145 1.868426 1.837025 3.803794 2.392045 4.641815 3.039106 4.352319 1.569303 2.613781 3.749244 5.661568 0.000000 0.3906905 0.1413544 0.1372690 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= 228 228 228 228 228 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 9870 NPrTT= 45520 LenC2= 7628 LenP2D= 21918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.75D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 225 225 225 225 225 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -4208.19142861310 -4207.60707452846 0.584354084634 -4208.47664338237 -0.869568853906 -4208.47125343084 0.005389951533 -4208.57921634461 -0.107962913775 -4208.58640724883 -0.007190904216 -4208.58745215375 -0.001044904926 -4208.58747061988 -0.000018466129 -4208.58747594064 -0.000005320755 -4208.58814552079 -0.000669580151 -4208.58814695372 -0.000001432929 -4208.58814610483 0.000000848886 -4208.58814708542 -0.000000980594 -4208.58814712533 -0.000000039909 -4208.58814712592 -0.000000000589 -4208.58814712620 -0.000000000273 -4208.58814712637 -0.000000000175 -4208.58814712628 0.000000000089 -4208.58814713 18 4.198365784746e+03 -1.572506053085e+04 4.447022855355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200122 IEndB= 200122 NGot= 402653184 MDV= 402529483 LenX= 402529483 LenY= 402469506 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.96017745e-05 3.64683477e-04 3.67017521e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 17 17 17 17 17 8 8 8 8 6 6 6 6 6 6 -0.009803445 0.000012277 0.045917737 0.009814933 0.000072073 0.045914240 -0.021664057 0.048484472 0.011257477 0.019189834 -0.004169246 -0.051022626 -0.039469072 -0.035225492 0.012461937 0.021666125 -0.048461334 0.011343137 -0.019203360 0.004073174 -0.051020746 0.039471703 0.035250758 0.012386704 -0.000325308 0.003347752 -0.002156895 0.000327721 -0.003349890 -0.002146060 -0.035633231 -0.057994005 -0.007947474 0.035630837 0.057981606 -0.008051019 0.003473296 -0.004817241 -0.027968977 -0.003476300 0.004764834 -0.027978217 -0.022467783 -0.035685365 0.004803885 0.022466424 0.035691075 0.004748713 0.016008258 -0.011240216 0.014737877 -0.016006576 0.011264769 0.014720307 0.057994005 0.026544626 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -4208.63860477172 -4208.63872879601 -0.000124024286 -4208.63872888082 -0.000000084809 -4208.63899229958 -0.000263418765 -4208.63898755613 0.000004743451 -4208.63899378748 -0.000006231347 -4208.63899355733 0.000000230145 -4208.63899406324 -0.000000505905 -4208.63899407140 -0.000000008162 -4208.63899407183 -0.000000000427 -4208.63899407206 -0.000000000232 -4208.63899407195 0.000000000108 -4208.63899407 12 4.196209712814e+03 -1.550549123255e+04 4.338784611820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200122 IEndB= 200122 NGot= 402653184 MDV= 402529483 LenX= 402529483 LenY= 402469506 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.756314 -100.756311 -100.756119 -100.756113 -100.754701 -100.754697 -100.752438 -100.752436 -18.890730 -18.890726 -18.842271 -18.842270 -10.123217 -10.123207 -10.122906 -10.122895 -10.117964 -10.117960 -9.234785 -9.234765 -9.234630 -9.234619 -9.233390 -9.233383 -9.230986 -9.230982 -7.061605 -7.061600 -7.061513 -7.061508 -7.060660 -7.060656 -7.058249 -7.058247 -7.046430 -7.046416 -7.046415 -7.046410 -7.046256 -7.046253 -7.045855 -7.045850 -7.044707 -7.044704 -7.044516 -7.044512 -7.042409 -7.042408 -7.042095 -7.042094 -1.109365 -1.081478 -1.032649 -1.032534 -0.902102 -0.901001 -0.834748 -0.829471 -0.798636 -0.796828 -0.795817 -0.795355 -0.750125 -0.725437 -0.677236 -0.629803 -0.609988 -0.602808 -0.523947 -0.512548 -0.511707 -0.491590 -0.466222 -0.461287 -0.456332 -0.455522 -0.447421 -0.446023 -0.437130 -0.413822 -0.407674 -0.392769 -0.358292 -0.349237 -0.342950 -0.336557 -0.332844 -0.331392 -0.330340 -0.325800 -0.325031 -0.320955 -0.318748 -0.318086 -0.308030 -0.307372 -0.304607 -0.296539 -0.295907 -0.293087 -0.289770 -0.284728 -0.166264 -0.139898 -0.121751 -0.120708 -0.103626 -0.095898 -0.084424 -0.080242 -0.053263 -0.042290 -0.003914 0.022846 0.043138 0.052050 0.080420 0.112076 0.169598 0.176130 0.189329 0.199075 0.228722 0.235311 0.261589 0.262314 0.281324 0.286646 0.309829 0.315294 0.317778 0.336450 0.354099 0.359018 0.363464 0.386138 0.400532 0.410198 0.425124 0.443398 0.447262 0.525201 0.527941 0.530446 0.538223 0.553687 0.554854 0.557167 0.569246 0.589001 0.594449 0.601268 0.604311 0.638965 0.639564 0.652731 0.658776 0.660676 0.671080 0.677714 0.682272 0.685083 0.696873 0.701414 0.705035 0.719363 0.729501 0.737143 0.745635 0.763028 0.767217 0.812426 0.824227 0.835419 0.858936 0.867450 0.890425 0.891914 0.892464 0.936891 0.948050 0.969716 0.981752 0.995471 1.029382 1.041555 1.088742 1.116997 1.156920 1.193395 1.568763 1.625680 1.638329 1.697770 5.775585 5.811705 5.814003 5.817763 5.822477 5.827725 5.831906 5.834837 5.840794 5.847001 5.860307 5.863465 5.863980 5.872078 5.873699 5.873793 5.875985 5.879045 5.882159 5.894712 5.896898 5.898393 5.904661 5.960468 8.480908 8.557778 8.633875 8.665138 8.715742 8.718464 8.731131 8.762083 22.246325 22.339067 22.398742 22.406558 22.467085 22.469072 41.413550 41.447527 41.466988 41.484145 217.346631 217.429156 217.508392 217.544559 217.602722 217.605078 217.621588 217.654874 137.016889 137.016894 137.016901 137.016901 137.016837 137.016837 137.016872 137.016872 29.113724 29.114347 29.115757 29.115985 15.961279 15.962230 15.960103 15.961362 15.956579 15.957021 21.398643 21.398661 21.398526 21.398515 21.398299 21.398293 21.398514 21.398509 20.478575 20.478615 20.478385 20.478386 20.477570 20.477570 20.477802 20.477802 20.498109 20.498340 20.498048 20.498015 20.498623 20.498631 20.498946 20.498946 20.498521 20.498521 20.498762 20.498763 20.498586 20.498586 20.498985 20.498986 2.379662 2.631852 2.688326 2.754822 2.235607 2.202062 2.633519 2.735724 3.080542 3.131905 3.113996 3.127901 2.747698 2.497044 2.025420 2.407047 2.423819 1.798779 1.853227 2.006889 2.159622 1.953391 1.882713 2.278307 2.435361 2.120768 2.385606 2.143034 2.262755 2.103215 2.426103 2.362597 2.321998 2.419601 2.273500 2.315823 2.356258 2.417647 2.370162 2.463421 2.390246 2.466961 2.505580 2.470301 2.502266 2.520572 2.590815 2.648216 2.688341 2.659209 2.701147 2.690054 2.568320 2.612000 3.022449 3.102238 2.698955 2.806542 2.686572 2.794445 2.813576 2.984693 2.906076 2.654796 2.659314 3.038889 2.803382 2.557242 2.959332 1.470150 1.518131 1.709152 2.089089 2.939564 1.532544 2.393751 2.270220 2.257859 2.071454 1.981512 2.035740 1.998252 1.831656 1.783849 2.302266 2.374118 2.216565 1.923969 2.152587 3.438034 3.343895 2.997721 3.101138 3.110170 2.930851 3.131075 3.135248 3.244990 3.171250 2.707993 2.950571 3.108769 2.987675 3.118480 3.071880 3.000134 3.175918 3.089838 3.022904 2.919561 2.834410 3.056395 2.958763 3.086538 3.025982 3.032573 3.000253 3.065619 3.234279 3.022685 2.900214 3.253783 3.178709 3.161439 3.318121 3.030966 3.126444 3.199451 3.181490 3.409280 3.535845 3.607016 3.821396 3.677612 3.545516 3.561214 3.830832 3.820951 3.636046 3.581063 5.144346 5.251749 5.339927 5.497314 16.528518 16.521319 16.520591 16.533825 16.556459 16.520661 16.523279 16.531870 16.527532 16.533825 16.543213 16.554443 16.550849 16.549269 16.548658 16.580050 16.548073 16.506346 16.517162 16.511527 16.514141 16.553714 16.567605 16.506184 34.723743 34.749072 34.767504 34.787660 34.809977 34.811434 34.817664 34.833654 57.412608 57.406443 57.397920 57.396138 57.377980 57.373716 105.850252 105.846237 105.841460 105.839968 561.580132 561.670527 561.756142 561.794429 561.858516 561.862003 561.881546 561.918165 4.196209712814D+03 PT3416.500S 2018-03-29T08:01:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl Cl Cl Cl O O O O C C C C C C 0.207536 0.207538 0.273233 0.237719 0.263007 0.273233 0.237714 0.263011 -0.112774 -0.112778 -0.075839 -0.075834 -0.238790 -0.238782 0.337692 0.337701 -0.891798 -0.891789 0.00000 -100.75470 -100.75244 -100.75244 -18.89073 -18.89073 -18.84227 -18.84227 -10.12322 -10.12321 -10.12291 -10.12289 -10.11796 -10.11796 -9.23479 -9.23476 -9.23463 -9.23462 -9.23339 -9.23338 -9.23099 -9.23098 -7.06160 -7.06160 -7.06151 -7.06151 -7.06066 -7.06066 -7.05825 -7.05825 -7.04643 -7.04642 -7.04642 -7.04641 -7.04626 -7.04625 -7.04586 -7.04585 -7.04471 -7.04470 -7.04452 -7.04451 -7.04241 -7.04241 -7.04210 -7.04209 -1.10936 -1.08148 -1.03265 -1.03253 -0.90210 -0.90100 -0.83475 -0.82947 -0.79864 -0.79683 -0.79582 -0.79535 -0.75012 -0.72544 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-0.61156 -1.17127 -1.54402 0.87036 -0.48835 -0.09752 -0.18196 0.44284 -1.23809 0.21096 -0.33081 -0.92788 -0.84825 0.10031 0.01339 0.99742 -0.18701 -0.58338 0.31940 -0.14675 0.30420 0.28180 -0.14011 -0.78710 0.30596 0.27118 0.25637 0.45148 0.80085 -0.58358 0.88629 0.46438 -0.12989 -0.04058 -0.32799 -0.39663 0.16347 -0.03575 -0.06596 0.22840 -0.04249 0.15110 -0.11336 -0.12617 -0.09917 0.09937 -0.13381 -0.00034 0.12030 -0.02088 0.07612 0.02792 -0.07633 -0.01413 0.09020 0.05028 0.00390 0.05843 0.06518 -0.06842 0.13973 -0.21254 0.11905 -0.10289 -0.10816 0.27462 0.36928 0.28589 -0.07126 0.03172 0.03988 -0.00368 0.07168 -0.04271 -0.02049 0.02425 -0.03870 0.04817 0.03156 -0.04644 0.02661 -0.02277 -0.01414 0.05433 0.07865 0.06197 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74389 1.22394 0.97527 1.01049 1.10058 0.91364 1.80269 1.80325 1.78020 0.22696 0.22694 0.22973 0.92667 0.93351 0.62951 0.91335 0.93459 0.49617 0.74389 1.22394 0.97527 1.01049 1.10058 0.91364 1.80268 1.80325 1.78019 0.22696 0.22694 0.22973 0.92665 0.93356 0.62949 0.91332 0.93462 0.49618 0.74389 1.22393 0.97528 1.01044 1.10259 0.90243 1.80007 1.78342 1.80267 0.22714 0.22910 0.22688 0.89396 0.67484 0.92750 0.86097 0.52475 0.90157 0.74389 1.22394 0.97520 1.01074 1.10017 0.90560 1.80213 1.80331 1.78071 0.22699 0.22686 0.22952 0.91933 0.93517 0.63760 0.90979 0.91904 0.50148 0.74389 1.22393 0.97528 1.01044 1.10327 0.90308 1.79208 1.79244 1.80168 0.22805 0.22792 0.22696 0.78915 0.79473 0.91479 0.71609 0.68706 0.87832 0.74389 1.22393 0.97528 1.01044 1.10259 0.90243 1.80007 1.78343 1.80266 0.22714 0.22910 0.22688 0.89395 0.67501 0.92733 0.86095 0.52503 0.90131 0.74389 1.22394 0.97520 1.01074 1.10017 0.90560 1.80213 1.80331 1.78070 0.22699 0.22686 0.22952 0.91931 0.93527 0.63752 0.90976 0.91921 0.50134 0.74389 1.22393 0.97528 1.01044 1.10327 0.90308 1.79207 1.79243 1.80170 0.22805 0.22792 0.22696 0.78913 0.79452 0.91502 0.71606 0.68674 0.87867 1.13243 0.85918 0.95529 0.89201 1.02658 1.14241 1.24569 0.18023 0.30065 0.41085 1.13243 0.85918 0.95529 0.89201 1.02658 1.14221 1.24590 0.18021 0.30045 0.41107 1.13261 0.85899 0.99244 0.84704 1.25963 1.10813 0.98614 0.37261 0.21415 0.32179 1.13261 0.85899 0.99244 0.84705 1.25963 1.10804 0.98623 0.37261 0.21423 0.32171 1.17470 0.81379 0.73794 0.67540 0.85105 0.80267 0.77294 0.03329 0.12573 0.10865 1.17470 0.81379 0.73794 0.67541 0.85103 0.80258 0.77304 0.03330 0.12569 0.10867 1.17459 0.81402 0.80231 0.19309 0.78995 0.89875 0.75504 0.04251 0.05748 0.13069 1.17459 0.81402 0.80231 0.19310 0.78995 0.89885 0.75494 0.04252 0.05738 0.13078 1.17481 0.81371 0.70276 1.00527 0.82938 0.78440 0.77869 0.17337 0.20523 0.19549 1.17481 0.81371 0.70276 1.00527 0.82937 0.78441 0.77869 0.17339 0.20521 0.19550 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl Cl Cl Cl O O O O C C C C C C 0.128637 0.128629 0.188577 0.148529 0.190833 0.188581 0.148529 0.190828 -0.145330 -0.145330 -0.093530 -0.093541 -0.096156 -0.096156 0.341571 0.341555 -0.663109 -0.663120 0.00000 -7.28277078e-05 2.71962323e-04 2.57436842e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 0.0007 0.6543 0.6543 -156.0341 -167.1541 -152.8739 -2.5379 0.0034 0.0149 2.6533 -8.4667 5.8135 -2.5379 0.0034 0.0149 -0.0059 0.0195 -0.8450 0.0016 0.0081 9.1260 -0.0069 -0.0108 5.5499 1.3187 -6620.5638 -1469.3673 -1523.8679 166.9814 0.0974 75.0064 -0.0261 0.1212 0.0143 -1302.0758 -1390.0776 -510.7109 -0.0734 0.1122 52.4748 0 -4208.6389941 8.605E-9 1.028E-4 1.9726282,-6.2948128,4.3221846,-1.8868846,0.0025297,0.0110864 C01 [X(C6Cl8O4)] -0.0000728 0.000272 0.2574368 @ -0.000013098 -0.000005673 -0.000194410 0.000013160 0.000004079 -0.000192036 -0.000035291 -0.000028192 -0.000029199 -0.000014679 -0.000020182 -0.000076158 -0.000121522 -0.000126696 0.000011770 0.000035345 0.000028701 -0.000028854 0.000016860 0.000017395 -0.000076799 0.000123237 0.000125585 0.000012736 -0.000036219 0.000010203 -0.000154787 0.000033921 -0.000004706 -0.000168854 0.000041670 -0.000012577 -0.000005622 -0.000046011 0.000019011 0.000027105 0.000083292 0.000010205 0.000350620 -0.000084796 -0.000003446 0.000362800 0.000001006 -0.000043450 -0.000051281 0.000003223 0.000025610 0.000023631 0.000137955 0.000110879 0.000095902 -0.000138052 -0.000106747 0.000093438 419.68579999999986 AuxInfo=1/0/N:15,16,14,13,18,17,2,1,6,7,8,3,4,5,12,11,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)/CRV:1.3,2.3,15.1,16.1/rA:18ClClClClClClClClOOO1O1CCC3C3CC/rB:;;;;;;;;;;;s1s9;s2s10;s9s12s14;s10s11s13;s3s4s5s13;s6s7s8s14;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000284890 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6Cl8O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 419.68579999999986 0 1 AuxInfo=1/0/N:15,16,14,13,18,17,2,1,6,7,8,3,4,5,12,11,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)/CRV:1.3,2.3,15.1,16.1/rA:18ClClClClClClClClOOO1O1CCC3C3CC/rB:;;;;;;;;;;;s1s9;s2s10;s9s12s14;s10s11s13;s3s4s5s13;s6s7s8s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19960.inp" -scrdir="/scratch/" chk=000284890-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284890 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 35 35 35 35 16 16 16 16 12 12 12 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 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| 0.000388 0.000119 0.032676 0.011023 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.291838e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2761.8579310492 244 528 244 102 102 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419.68579999999986 AuxInfo=1/0/N:15,16,14,13,18,17,2,1,6,7,8,3,4,5,12,11,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)/CRV:1.3,2.3,15.1,16.1/rA:18ClClClClClClClClOOO1O1CCC3C3CC/rB:;;;;;;;;;;;s1s9;s2s10;s9s12s14;s10s11s13;s3s4s5s13;s6s7s8s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.524157 0.000000 3.421738 6.093716 0.000000 4.500979 6.128250 3.026907 0.000000 3.322898 6.263470 2.999601 3.026106 0.000000 6.093677 3.421691 8.000659 6.638751 7.624687 0.000000 6.128258 4.500984 6.638774 4.910138 6.983764 3.026908 0.000000 6.263444 3.322889 7.624670 6.983724 8.373857 2.999603 3.026093 0.000000 2.730540 3.556957 2.922984 3.063811 4.062559 5.228676 4.035329 4.738463 0.000000 3.556922 2.730522 5.228682 4.035313 4.738479 2.922982 3.063839 4.062553 2.781727 0.000000 3.421164 4.459737 4.831561 3.430891 3.087517 4.820810 4.885878 6.339436 3.642521 2.278962 0.000000 4.460003 3.421492 4.820836 4.885594 6.339435 4.831452 3.430480 3.087459 2.278961 3.642442 5.399583 0.000000 1.894686 3.722327 2.802114 2.764000 2.834076 5.364259 4.684089 5.603438 1.441019 2.511681 2.483865 3.614574 0.000000 3.722312 1.894691 5.364266 4.684065 5.603454 2.802103 2.764012 2.834064 2.511684 1.441017 3.614544 2.483866 2.913108 0.000000 3.513698 2.750439 4.307451 4.124942 5.333539 4.232988 3.158416 3.322301 1.425376 2.504661 4.189742 1.226274 2.534630 1.549758 0.000000 2.750449 3.513731 4.232981 3.158350 3.322314 4.307453 4.124932 5.333528 2.504645 1.425375 1.226274 4.189682 1.549753 2.534634 2.973701 0.000000 2.833511 5.288858 1.846148 1.868431 1.837024 6.695252 5.589367 6.943798 2.392043 3.803797 3.039264 4.641764 1.569305 4.352322 3.749253 2.613761 0.000000 5.288840 2.833505 6.695253 5.589337 6.943811 1.846145 1.868425 1.837025 3.803794 2.392045 4.641815 3.039107 4.352320 1.569303 2.613781 3.749244 5.661569 0.000000 C6Cl8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419.68579999999986 AuxInfo=1/0/N:15,16,14,13,18,17,2,1,6,7,8,3,4,5,12,11,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)/CRV:1.3,2.3,15.1,16.1/rA:18ClClClClClClClClOOO1O1CCC3C3CC/rB:;;;;;;;;;;;s1s9;s2s10;s9s12s14;s10s11s13;s3s4s5s13;s6s7s8s14;/rC:;;;;;;;;;;;;;;;;;; 0.3906905 0.1413544 0.1372690 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= 9870 NPrTT= 45520 LenC2= 7628 LenP2D= 21918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.75D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 226 226 226 226 226 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -4208.21379025559 -4206.99820536477 1.215584890819 -4207.86935074799 -0.871145383222 -4208.62542160146 -0.756070853475 -4208.62716822463 -0.001746623167 -4208.63553300026 -0.008364775629 -4208.63866036844 -0.003127368176 -4208.63874875273 -0.000088384291 -4208.63877658019 -0.000027827464 -4208.63904787460 -0.000271294412 -4208.63904857029 -0.000000695689 -4208.63904793991 0.000000630380 -4208.63904908772 -0.000001147808 -4208.63904926736 -0.000000179640 -4208.63904927417 -0.000000006808 -4208.63904927516 -0.000000000990 -4208.63904927525 -0.000000000087 -4208.63904927541 -0.000000000169 -4208.63904927530 0.000000000116 -4208.63904928 19 4.196209764981e+03 -1.550549118219e+04 4.338784436883e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200506 IEndB= 200506 NGot= 402653184 MDV= 402529099 LenX= 402529099 LenY= 402469122 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 57 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 57 NMatS0= 57 NMatT0= 0 NMatD0= 57 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 2.54D-14 1.75D-09 XBig12= 3.00D+02 4.65D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 2.54D-14 1.75D-09 XBig12= 9.57D+01 1.70D+00. 54 vectors produced by pass 2 Test12= 2.54D-14 1.75D-09 XBig12= 7.42D-01 1.24D-01. 54 vectors produced by pass 3 Test12= 2.54D-14 1.75D-09 XBig12= 2.03D-03 5.69D-03. 54 vectors produced by pass 4 Test12= 2.54D-14 1.75D-09 XBig12= 3.40D-06 1.60D-04. 38 vectors produced by pass 5 Test12= 2.54D-14 1.75D-09 XBig12= 2.32D-09 5.27D-06. 3 vectors produced by pass 6 Test12= 2.54D-14 1.75D-09 XBig12= 4.72D-13 7.22D-08. 1 vectors produced by pass 7 Test12= 2.54D-14 1.75D-09 XBig12= 4.67D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 312 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.949 -0.004 151.790 -13.368 0.003 146.675 261.007 -0.020 331.144 -49.840 0.015 322.088 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1523.600S 2018-03-29T08:08:42.000+02:00 -100.75631 -100.75630 -100.75612 -100.75611 -100.75471 -100.75470 -100.75245 -100.75245 -18.89073 -18.89073 -18.84227 -18.84227 -10.12322 -10.12321 -10.12290 -10.12289 -10.11796 -10.11796 -9.23478 -9.23476 -9.23463 -9.23462 -9.23339 -9.23339 -9.23099 -9.23099 -7.06160 -7.06159 -7.06151 -7.06151 -7.06066 -7.06066 -7.05826 -7.05825 -7.04642 -7.04641 -7.04641 -7.04641 -7.04625 -7.04625 -7.04585 -7.04585 -7.04471 -7.04471 -7.04452 -7.04452 -7.04242 -7.04241 -7.04210 -7.04210 -1.10936 -1.08148 -1.03265 -1.03253 -0.90210 -0.90100 -0.83475 -0.82947 -0.79864 -0.79683 -0.79582 -0.79536 -0.75012 -0.72544 -0.67724 -0.62981 -0.60999 -0.60281 -0.52395 -0.51255 -0.51171 -0.49159 -0.46622 -0.46129 -0.45633 -0.45553 -0.44742 -0.44602 -0.43713 -0.41382 -0.40767 -0.39277 -0.35829 -0.34924 -0.34295 -0.33656 -0.33285 -0.33140 -0.33034 -0.32580 -0.32503 -0.32095 -0.31875 -0.31808 -0.30803 -0.30738 -0.30461 -0.29654 -0.29591 -0.29309 -0.28978 -0.28474 -0.16626 -0.13990 -0.12175 -0.12071 -0.10363 -0.09590 -0.08443 -0.08024 -0.05326 -0.04229 -0.00392 0.02285 0.04314 0.05205 0.08041 0.11208 0.16961 0.17615 0.18935 0.19907 0.22873 0.23531 0.26158 0.26229 0.28133 0.28666 0.30982 0.31527 0.31780 0.33645 0.35409 0.35908 0.36349 0.38615 0.40055 0.41021 0.42514 0.44339 0.44728 0.52519 0.52794 0.53043 0.53821 0.55369 0.55485 0.55715 0.56922 0.58901 0.59445 0.60128 0.60430 0.63896 0.63955 0.65273 0.65878 0.66068 0.67110 0.67771 0.68227 0.68508 0.69687 0.70140 0.70504 0.71936 0.72950 0.73714 0.74563 0.76305 0.76722 0.81242 0.82423 0.83541 0.85895 0.86746 0.89040 0.89193 0.89247 0.93688 0.94806 0.96972 0.98174 0.99546 1.02939 1.04156 1.08874 1.11701 1.15693 1.19342 1.56878 1.62569 1.63832 1.69776 5.77558 5.81170 5.81399 5.81775 5.82248 5.82772 5.83191 5.83484 5.84080 5.84697 5.86030 5.86346 5.86398 5.87207 5.87369 5.87379 5.87596 5.87903 5.88215 5.89470 5.89689 5.89839 5.90467 5.96047 8.48091 8.55778 8.63387 8.66514 8.71574 8.71847 8.73113 8.76209 22.24633 22.33907 22.39874 22.40656 22.46709 22.46907 41.41355 41.44753 41.46699 41.48415 217.34663 217.42916 217.50839 217.54455 217.60272 217.60507 217.62159 217.65488 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl Cl Cl Cl O O O O C C C C C C 0.128581 0.128573 0.188563 0.148517 0.190829 0.188566 0.148519 0.190825 -0.145340 -0.145340 -0.093559 -0.093571 -0.095944 -0.095946 0.341560 0.341543 -0.663183 -0.663193 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl Cl Cl Cl O O O O C C C C C C 0.128581 0.128573 0.188563 0.148517 0.190829 0.188566 0.148519 0.190825 -0.145340 -0.145340 -0.093559 -0.093571 -0.095944 -0.095946 0.341560 0.341543 -0.663183 -0.663193 0.00000 -1.00556928e-04 2.57423323e-01 -1.04648818e-04 1.68948567e+02 -3.99384933e-03 1.51790320e+02 -1.33681818e+01 2.53850725e-03 1.46674816e+02 -6.7104 -1.4518 -0.0021 -0.0019 -0.0010 8.5484 23.8335 38.2043 40.5311 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 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