Gaussian 09 GINC-KIMIK2072 CBGUSER 000020858 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 116.0737 0 1 AuxInfo=1/0/N:5,8,9,4,6,7,3,1,2/E:(2,3)(5,6)(8,9)/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2;s6;s7;s3;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28767.inp" -scrdir="/scratch/" chk=000020858.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000020858 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 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 6 3 7 4 10 5 11 12 13 14 15 8 16 17 9 18 19 20 21 22 23 24 25 1.4317 1.4214 1.4339 1.4215 1.5332 1.0975 1.5216 1.0969 1.0926 1.0945 1.0948 1.0947 1.5138 1.0952 1.0915 1.5138 1.0956 1.0952 1.0937 1.0951 1.0951 1.0937 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 4 3 3 3 5 5 11 4 4 4 13 13 14 1 1 1 8 8 16 2 2 2 9 9 18 6 6 6 20 20 21 7 7 7 23 23 24 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 7 2 4 10 4 10 10 5 11 12 11 12 12 13 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 112.8761 112.307 110.7643 108.6877 109.8499 107.7695 109.0864 110.6631 112.6247 109.9007 112.099 109.1116 105.7648 107.1046 111.466 110.1908 110.9569 107.6979 108.3595 108.0426 109.0062 110.014 112.0798 110.2144 105.7603 109.6824 109.0149 109.6563 110.3302 109.7627 109.109 108.9549 111.0248 110.688 110.5523 108.8388 108.7553 106.8624 110.9665 110.6183 110.612 108.8254 108.8197 106.884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 3 3 3 7 7 7 3 3 3 1 1 1 2 2 2 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 6 6 6 3 3 3 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 4 10 8 16 17 1 4 10 9 18 19 5 11 12 5 11 12 5 11 12 13 14 15 13 14 15 13 14 15 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 -178.2044 -59.9882 61.22 179.9932 -59.0488 63.2665 -61.2254 -179.9986 59.8029 179.9986 -59.8116 60.2003 -178.4504 -56.5728 62.4126 -58.3574 63.5202 -177.4945 60.8417 -177.2807 -58.2953 63.0305 -177.4546 -57.8358 -59.2927 60.2223 179.841 -174.2069 -54.692 64.9268 179.985 -59.0224 59.1891 59.1496 -179.8578 -61.6463 -59.3304 61.6622 179.8737 179.8504 -59.2599 58.9721 59.7263 -179.3841 -61.152 -59.5984 61.2912 179.5233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 150 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3600 LenP2D= 12413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.29D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00270 0.00321 0.00347 0.00543 0.00584 0.00720 0.01250 0.01419 0.03608 0.04892 0.05470 0.05533 0.05566 0.05602 0.05723 0.05740 0.05754 0.05783 0.05820 0.05823 0.05992 0.06591 0.08456 0.09919 0.11026 0.11288 0.12437 0.13599 0.13788 0.15860 0.15994 0.16000 0.16002 0.16007 0.16034 0.16048 0.16076 0.16407 0.19689 0.20947 0.21779 0.21984 0.22873 0.24086 0.26284 0.30278 0.30603 0.31022 0.31496 0.33876 0.34064 0.34106 0.34172 0.34210 0.34234 0.34243 0.34247 0.34267 0.34275 0.34343 0.34362 0.34408 0.34477 0.34562 0.34731 0.40156 0.41791 0.42491 0.45914 RFO step: Lambda=-8.53115279D-08. 1 2 3 0.00296526 0.00000518 0.00000000 0.00000349 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.79535 2.78074 2.71669 2.79417 2.89697 2.12034 2.91590 2.08851 2.09252 2.08459 2.08793 2.09226 2.88925 2.10464 2.10181 2.88664 2.10423 2.09124 2.08907 2.08527 2.08580 2.08919 2.08540 2.08595 1.98683 1.98873 1.88780 1.94100 1.88498 1.87805 1.92530 1.94617 1.96888 1.87203 1.88750 1.93185 1.92810 1.87183 1.92450 1.93617 1.94341 1.89319 1.88556 1.87921 1.87361 1.91710 1.92649 1.93716 1.92834 1.88161 1.87111 1.90409 1.90287 1.94180 1.94891 1.89431 1.92913 1.92608 1.92824 1.89560 1.89628 1.88753 1.92652 1.92429 1.93378 1.89362 1.89511 1.88950 2.59998 -1.62452 0.51626 -3.07699 -0.96902 1.10346 -1.13712 3.04753 0.92097 -3.10482 -1.00016 1.06588 3.06861 -1.08288 0.93082 -1.15001 0.98169 2.99539 0.96351 3.09521 -1.17428 1.03297 3.13067 -1.05988 -1.06471 1.03299 3.12562 -3.13534 -1.03764 1.05499 -3.14020 -1.04301 1.04355 1.04773 -3.13827 -1.05171 -1.03864 1.05855 -3.13807 -3.13910 -1.04721 1.04420 1.06353 -3.12776 -1.03635 -1.05595 1.03594 3.12735 0.00007 0.00000 -0.00006 0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00004 -0.00002 -0.00001 -0.00004 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00004 0.00000 0.00001 -0.00004 -0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00004 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00010 0.00011 -0.00022 0.00023 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00005 0.00000 0.00003 -0.00003 -0.00006 -0.00002 -0.00002 -0.00005 -0.00005 -0.00001 0.00002 0.00003 -0.00002 0.00002 0.00003 -0.00015 0.00006 -0.00027 0.00021 0.00000 -0.00019 0.00017 0.00007 0.00001 -0.00012 0.00022 -0.00010 -0.00001 0.00000 0.00015 0.00002 -0.00001 -0.00013 -0.00002 -0.00001 0.00007 -0.00024 -0.00010 0.00007 -0.00001 0.00021 -0.00009 -0.00004 -0.00006 0.00001 0.00005 0.00012 -0.00004 0.00008 0.00009 -0.00004 -0.00001 -0.00009 -0.00002 0.00008 0.00006 -0.00001 -0.00003 -0.00010 0.00365 0.00338 0.00360 0.00033 0.00031 0.00036 -0.00032 -0.00031 -0.00038 0.00006 -0.00001 0.00008 -0.00180 -0.00201 -0.00195 -0.00213 -0.00233 -0.00228 -0.00200 -0.00220 -0.00215 0.00026 0.00021 0.00019 0.00047 0.00042 0.00041 0.00054 0.00049 0.00048 -0.00021 -0.00023 -0.00023 0.00001 -0.00001 -0.00002 -0.00030 -0.00032 -0.00032 -0.00022 -0.00019 -0.00022 -0.00013 -0.00010 -0.00012 -0.00033 -0.00029 -0.00032 0.00006 -0.00004 0.00002 -0.00005 0.00000 -0.00006 -0.00009 0.00001 -0.00005 0.00004 0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00015 0.00029 0.00007 -0.00020 -0.00003 -0.00002 -0.00010 -0.00002 -0.00018 0.00023 -0.00002 -0.00005 0.00005 0.00009 -0.00003 0.00014 -0.00024 0.00004 -0.00002 0.00005 0.00018 0.00010 -0.00012 -0.00023 0.00002 0.00011 0.00000 -0.00004 -0.00005 -0.00007 0.00006 -0.00003 0.00002 0.00008 0.00001 -0.00002 -0.00007 0.00004 0.00004 -0.00001 0.00002 0.00000 -0.00008 0.00115 0.00134 0.00113 -0.00133 -0.00134 -0.00114 -0.00015 -0.00038 -0.00023 -0.00025 -0.00025 -0.00021 -0.00002 -0.00019 -0.00011 0.00035 0.00019 0.00026 0.00025 0.00008 0.00016 -0.00064 -0.00089 -0.00084 -0.00037 -0.00063 -0.00057 -0.00039 -0.00064 -0.00059 -0.00011 -0.00010 -0.00012 -0.00029 -0.00027 -0.00029 -0.00009 -0.00008 -0.00010 -0.00015 -0.00008 -0.00017 -0.00018 -0.00011 -0.00020 -0.00017 -0.00010 -0.00018 0.00016 0.00008 -0.00020 0.00017 0.00005 -0.00007 -0.00007 0.00001 -0.00006 0.00009 0.00002 0.00000 -0.00006 -0.00010 -0.00004 -0.00005 -0.00008 -0.00006 0.00000 0.00003 0.00002 -0.00002 0.00002 0.00003 -0.00018 0.00021 0.00001 0.00028 -0.00019 -0.00022 0.00015 -0.00002 -0.00001 -0.00030 0.00046 -0.00012 -0.00006 0.00005 0.00024 0.00000 0.00013 -0.00037 0.00002 -0.00003 0.00011 -0.00007 0.00000 -0.00005 -0.00023 0.00024 0.00002 -0.00004 -0.00010 -0.00004 -0.00002 0.00018 -0.00006 0.00010 0.00017 -0.00003 -0.00003 -0.00016 0.00002 0.00012 0.00005 0.00001 -0.00003 -0.00017 0.00481 0.00471 0.00473 -0.00100 -0.00103 -0.00078 -0.00048 -0.00069 -0.00062 -0.00019 -0.00026 -0.00012 -0.00182 -0.00219 -0.00206 -0.00178 -0.00215 -0.00202 -0.00175 -0.00212 -0.00199 -0.00038 -0.00069 -0.00064 0.00010 -0.00021 -0.00016 0.00016 -0.00015 -0.00011 -0.00032 -0.00033 -0.00035 -0.00028 -0.00029 -0.00031 -0.00039 -0.00040 -0.00042 -0.00037 -0.00027 -0.00038 -0.00031 -0.00021 -0.00032 -0.00050 -0.00040 -0.00050 2.79551 2.78082 2.71649 2.79434 2.89703 2.12028 2.91583 2.08852 2.09246 2.08468 2.08795 2.09226 2.88919 2.10454 2.10176 2.88659 2.10415 2.09119 2.08906 2.08529 2.08582 2.08917 2.08541 2.08598 1.98666 1.98894 1.88782 1.94127 1.88479 1.87784 1.92544 1.94615 1.96887 1.87172 1.88795 1.93173 1.92804 1.87188 1.92474 1.93616 1.94353 1.89282 1.88558 1.87918 1.87372 1.91703 1.92649 1.93710 1.92810 1.88185 1.87113 1.90405 1.90277 1.94176 1.94889 1.89449 1.92907 1.92618 1.92841 1.89557 1.89625 1.88737 1.92654 1.92441 1.93383 1.89363 1.89508 1.88932 2.60479 -1.61981 0.52099 -3.07799 -0.97005 1.10268 -1.13760 3.04683 0.92036 -3.10501 -1.00042 1.06576 3.06679 -1.08507 0.92876 -1.15179 0.97954 2.99337 0.96176 3.09309 -1.17627 1.03259 3.12999 -1.06052 -1.06461 1.03278 3.12546 -3.13519 -1.03779 1.05488 -3.14052 -1.04334 1.04320 1.04745 -3.13855 -1.05202 -1.03902 1.05815 -3.13849 -3.13947 -1.04748 1.04382 1.06323 -3.12797 -1.03667 -1.05644 1.03555 3.12685 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000017 0.009242 0.002964 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.824854e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 6 3 7 4 10 5 11 12 13 14 15 8 16 17 9 18 19 20 21 22 23 24 25 1.4792 1.4715 1.4376 1.4786 1.533 1.122 1.543 1.1052 1.1073 1.1031 1.1049 1.1072 1.5289 1.1137 1.1122 1.5275 1.1135 1.1066 1.1055 1.1035 1.1038 1.1056 1.1035 1.1038 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 1 1 1 2 2 4 3 3 3 5 5 11 4 4 4 13 13 14 1 1 1 8 8 16 2 2 2 9 9 18 6 6 6 20 20 21 7 7 7 23 23 24 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 3 3 3 7 7 7 3 3 3 1 1 1 2 2 2 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 16 16 16 17 17 17 2 2 2 18 18 18 19 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 3 3 6 6 6 3 3 3 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 4 10 8 16 17 1 4 10 9 18 19 5 11 12 5 11 12 5 11 12 13 14 15 13 14 15 13 14 15 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 148.9681 -93.0783 29.5794 -176.2986 -55.5205 63.2237 -65.1524 174.6104 52.7678 -177.8928 -57.305 61.0706 175.8185 -62.0442 53.3322 -65.8907 56.2466 171.6231 55.2051 177.3424 -67.2812 59.1848 179.3743 -60.7268 -61.0035 59.186 179.0849 -179.642 -59.4525 60.4464 -179.9201 -59.7602 59.7909 60.0306 -179.8095 -60.2584 -59.5094 60.6505 -179.7984 -179.8572 -60.0005 59.8283 60.9361 -179.2073 -59.3785 -60.5014 59.3552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0737 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2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13228 0.85945 0.93757 0.89752 0.97051 1.18984 1.29686 0.13793 0.39014 0.43358 1.13232 0.85939 0.94172 0.90573 1.05888 1.10746 1.27829 0.26286 0.28000 0.43060 1.17450 0.81402 0.76195 0.48503 0.72616 0.84131 0.93379 -0.01412 0.03686 0.15019 1.17422 0.81419 0.72777 0.59972 0.90741 0.86392 0.92173 0.14549 0.07400 0.19156 1.17420 0.81436 0.72461 0.67718 0.91466 0.89341 0.91889 0.20100 0.17443 0.20991 1.17431 0.81427 0.74762 0.56333 0.74474 0.94381 0.93943 0.01097 0.12789 0.15251 1.17431 0.81423 0.74742 0.56670 0.91553 0.78588 0.92430 0.07175 0.07811 0.13926 1.17419 0.81432 0.72746 0.67071 0.90479 0.90096 0.92838 0.17543 0.17376 0.22435 1.17419 0.81432 0.72779 0.66932 0.88059 0.92704 0.92659 0.14313 0.21268 0.22037 0.52454 0.31427 0.51342 0.25201 0.52132 0.27282 0.51255 0.23781 0.51574 0.27324 0.51573 0.28414 0.52265 0.29271 0.52523 0.27973 0.52369 0.29990 0.51911 0.25656 0.51316 0.28239 0.51225 0.25665 0.51326 0.26156 0.51313 0.28119 0.51249 0.25659 0.51332 0.26479 -1.3066 0.2215 1.5211 2.0174 -53.5152 -56.4084 -56.9543 -3.2616 0.4201 -0.8512 2.1108 -0.7824 -1.3284 -3.2616 0.4201 -0.8512 -8.3127 -4.8498 -1.9745 2.4106 -6.7754 1.2921 0.3131 -0.3765 -1.9777 0.1535 -1400.6386 -844.4362 -119.5416 -3.3832 -2.3023 -13.4179 -11.3740 -0.2082 0.8765 -377.5070 -261.4589 -162.5122 -2.5427 0.6957 0.1032 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:5,8,9,4,6,7,3,1,2/E:(2,3)(5,6)(8,9)/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2;s6;s7;s3;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.362340 0.000000 1.479233 1.437611 0.000000 2.485791 2.397906 1.533012 0.000000 3.866116 2.982070 2.562234 1.543029 0.000000 1.471504 3.631700 2.472413 3.312121 4.614738 0.000000 2.906827 1.478609 2.445099 3.761647 4.303786 3.957388 0.000000 2.417594 4.709525 3.778669 4.589150 6.008086 1.528926 4.827938 0.000000 4.269041 2.419911 3.742631 4.800992 5.091486 5.437448 1.527545 6.201099 0.000000 2.114939 2.108446 1.122038 2.206889 2.807632 2.512339 2.665347 3.968381 4.056067 0.000000 2.718887 2.579690 2.139379 1.105193 2.192544 3.788391 4.005491 4.812121 4.840890 3.093239 0.000000 2.664336 3.344592 2.152581 1.107313 2.191402 3.025208 4.580249 4.270205 5.762755 2.566925 1.781384 0.000000 4.200851 2.664775 2.813714 2.185631 1.103120 5.170407 3.918374 6.521221 4.408190 3.132708 2.542503 3.105033 0.000000 4.675082 3.961047 3.519902 2.195447 1.104885 5.369305 5.344498 6.701851 6.050428 3.831228 2.541935 2.541431 1.791640 0.000000 4.185579 3.429797 2.844070 2.202422 1.107178 4.658235 4.523270 6.150342 5.421201 2.633412 3.118305 2.555169 1.788565 1.785855 0.000000 2.125613 3.767525 2.704222 3.780544 4.835955 1.113728 3.803952 2.190426 5.325830 2.290224 4.450989 3.592506 5.330083 5.701941 4.654658 0.000000 2.131263 4.134990 2.771611 3.108536 4.352598 1.112228 4.737553 2.182872 6.207665 2.768059 3.669530 2.471202 5.110105 4.941507 4.345668 1.798647 0.000000 3.308886 2.122141 2.688358 4.055980 4.403076 4.026733 1.113509 5.036377 2.192410 2.421135 4.560168 4.771212 4.092420 5.500168 4.344031 3.576803 4.762208 0.000000 2.563811 2.116085 2.713157 4.128907 4.981538 3.521438 1.106639 4.086305 2.192292 3.015531 4.281018 4.789199 4.751501 5.989917 5.234203 3.444046 4.465919 1.802228 0.000000 3.391292 5.663336 4.628181 5.377493 6.730582 2.178364 5.732149 1.105488 7.148431 4.626815 5.705842 4.902014 7.334219 7.391177 6.744538 2.537614 2.525831 5.791752 5.008558 0.000000 2.666349 4.972813 4.080485 4.616095 6.126147 2.174631 5.296192 1.103475 6.571457 4.513054 4.613632 4.250753 6.659959 6.689946 6.431559 3.105986 2.529530 5.684628 4.562840 1.793975 0.000000 2.668592 4.684166 4.044403 5.098939 6.486259 2.176416 4.495872 1.103756 5.761460 4.246914 5.261692 4.989494 6.840058 7.275859 6.652351 2.537424 3.101507 4.751695 3.584170 1.794639 1.787357 0.000000 4.963715 3.393940 4.595578 5.787221 6.100164 5.988504 2.175299 6.618923 1.105550 4.764869 5.876618 6.694216 5.437975 7.092523 6.329451 5.749202 6.858125 2.543852 2.543545 7.505570 7.081241 6.030068 0.000000 4.386754 2.666984 4.033111 4.920103 5.338632 5.699229 2.172169 6.315636 1.103544 4.602149 4.708256 5.902013 4.639905 6.190894 5.864678 5.789039 6.458745 3.106222 2.533324 7.339461 6.511951 5.862804 1.792806 0.000000 4.860106 2.673876 4.019691 4.861409 4.808594 6.026466 2.179275 6.967719 1.103836 4.243278 4.962587 5.889957 3.967732 5.722493 5.094094 5.873203 6.669557 2.539299 3.108793 7.895300 7.339584 6.639972 1.794004 1.788749 0.000000 1.5460545 1.0220559 0.6540888 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3599 LenP2D= 12346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.84D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -425.946369535673 -426.024598934048 -0.078229398375 -426.191948310450 -0.167349376403 -426.196178750214 -0.004230439764 -426.199286426221 -0.003107676007 -426.199316852646 -0.000030426425 -426.199319619846 -0.000002767199 -426.199266101308 0.000053518538 -426.199266193344 -0.000000092036 -426.199266209454 -0.000000016111 -426.199266230862 -0.000000021408 -426.199266231823 -0.000000000961 -426.199266231867 -0.000000000045 -426.199266231888 -0.000000000020 -426.199266232 14 4.246863420828e+02 -1.991097866782e+03 6.421126165823e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29218400. IVT= 64716 IEndB= 64716 NGot= 402653184 MDV= 374437213 LenX= 374437213 LenY= 374421888 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.14039187e-01 8.71414059e-02 5.98460793e-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 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011751257 -0.024759452 -0.013386158 -0.012651220 0.019051693 -0.013106112 0.002516396 0.028332734 -0.014366168 0.011286297 0.010341215 0.001692009 0.007037525 0.004152978 -0.001970918 -0.023133206 -0.006901714 -0.000458945 0.011333842 -0.023821460 0.003244936 0.002649690 -0.010826402 -0.000363323 0.004411121 0.005521536 -0.003364041 -0.001482255 -0.000694173 0.015937653 -0.000325162 -0.005746037 -0.005184011 -0.007764493 -0.003541191 0.003576123 0.005206348 -0.001907855 -0.000664721 -0.001725225 0.006986768 -0.001453063 0.001672764 0.001759769 0.007613974 -0.001726260 0.003898709 0.011978479 -0.000555114 0.012041955 -0.000616069 -0.001418467 -0.001467790 0.012393372 -0.006760276 -0.005396711 0.000259753 -0.006516197 0.001743317 0.002090596 -0.000197299 0.001146923 -0.005987270 0.000299071 -0.006117623 0.002983393 0.002121480 -0.006121435 0.002474580 -0.000858344 -0.001610915 -0.006122495 0.004827726 0.003935163 0.002798424 0.028332734 0.008781624 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -426.213149221391 -426.213188500186 -0.000039278794 -426.213226853868 -0.000038353682 -426.213225593967 0.000001259901 -426.213227249273 -0.000001655306 -426.213227268850 -0.000000019577 -426.213227273690 -0.000000004841 -426.213227273924 -0.000000000234 -426.213227273944 -0.000000000020 -426.213227274 9 4.240410482411e+02 -1.973035503280e+03 6.335802952629e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29216694. IVT= 64716 IEndB= 64716 NGot= 402653184 MDV= 374437213 LenX= 374437213 LenY= 374421888 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O 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 -18.757207 -18.753108 -9.985150 -9.942541 -9.934588 -9.888445 -9.885230 -9.880767 -9.877283 -0.953741 -0.899797 -0.710753 -0.674829 -0.668730 -0.591602 -0.548078 -0.542261 -0.517777 -0.448221 -0.447452 -0.415377 -0.401253 -0.390430 -0.369848 -0.350430 -0.345461 -0.335147 -0.329140 -0.324868 -0.310984 -0.308582 -0.296486 -0.291286 -0.265402 -0.258995 -0.211922 -0.199719 0.065928 0.075544 0.088797 0.092107 0.104965 0.112094 0.121908 0.128730 0.141319 0.148211 0.164402 0.169575 0.173420 0.178661 0.183257 0.184549 0.186732 0.190231 0.192313 0.200227 0.203702 0.209950 0.222643 0.240611 0.259186 0.271133 0.276889 0.284957 0.287375 0.293712 0.303354 0.312917 0.328328 0.342021 0.347915 0.364945 0.372080 0.388057 0.416742 0.449454 0.461589 0.482042 0.495209 0.502501 0.538861 0.700231 0.775819 0.828350 0.842274 0.861860 0.876647 0.880471 0.915456 0.922757 0.943559 0.964680 0.983026 1.014855 1.051451 1.072736 1.075660 1.080682 1.085954 1.088940 1.093413 1.109681 1.120817 1.154271 1.182920 1.199079 1.254817 1.263362 1.285477 1.407633 1.713240 1.780511 22.445740 22.511243 22.538594 22.594175 22.624814 22.636152 22.672199 41.542941 41.565296 29.117018 29.117510 15.961390 15.960206 15.959823 15.956851 15.956771 15.956693 15.957766 2.376439 2.612690 1.476813 1.496391 1.497389 1.603984 1.478394 1.481418 1.426474 1.443394 1.367379 1.031644 1.007399 1.145815 1.041136 1.388632 1.159729 1.225856 1.235752 1.244741 1.181295 1.164125 1.269642 1.145381 2.072842 2.074674 2.199774 2.227297 1.702404 1.867438 1.189170 1.463116 1.414125 1.118338 1.231163 1.163971 1.267654 1.315451 1.181279 1.100842 1.093707 1.153014 1.148677 0.984170 1.107222 1.201924 1.182151 1.280650 1.234250 1.552752 1.540955 1.849368 1.238276 1.388308 1.465053 1.424785 1.563058 1.454331 1.274238 1.342174 1.266915 1.430495 2.127163 1.693880 2.139814 1.897068 2.930018 1.894671 2.465115 1.989241 1.878007 2.266204 1.831321 2.290414 2.629019 2.751970 2.769462 2.893353 2.881543 2.907262 2.778534 2.839816 3.058707 2.982390 2.963006 2.920277 2.611335 2.580777 2.524657 2.539659 2.605894 2.668917 2.593602 2.550021 2.690343 2.765321 2.723793 2.879900 2.709363 2.885199 2.618502 2.878774 5.280198 5.209008 57.399253 57.404895 57.411933 57.399083 57.381982 57.382401 57.378864 105.844386 105.848140 4.240410482411D+02 PT889.800S 2017-04-26T18:57:15.000+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 O O C C C C C C C H H H H H H H H H H H H H H H H -0.245674 -0.257242 0.090323 -0.420006 -0.702651 -0.218868 -0.217496 -0.694356 -0.696040 0.161193 0.234573 0.205856 0.249639 0.211013 0.200128 0.184640 0.195037 0.176404 0.224330 0.204446 0.231099 0.225176 0.205675 0.230915 0.221888 0.00000 -9.88845 -9.88523 -9.88077 -9.87728 -0.95374 -0.89980 -0.71075 -0.67483 -0.66873 -0.59160 -0.54808 -0.54226 -0.51778 -0.44822 -0.44745 -0.41538 -0.40125 -0.39043 -0.36985 -0.35043 -0.34546 -0.33515 -0.32914 -0.32487 -0.31098 -0.30858 -0.29649 -0.29129 -0.26540 -0.25900 -0.21192 -0.19972 0.06593 0.07554 0.08880 0.09211 0.10497 0.11209 0.12191 0.12873 0.14132 0.14821 0.16440 0.16957 0.17342 0.17866 0.18326 0.18455 0.18673 0.19023 0.19231 0.20023 0.20370 0.20995 0.22264 0.24061 0.25919 0.27113 0.27689 0.28496 0.28737 0.29371 0.30335 0.31292 0.32833 0.34202 0.34792 0.36495 0.37208 0.38806 0.41674 0.44945 0.46159 0.48204 0.49521 0.50250 0.53886 0.70023 0.77582 0.82835 0.84227 0.86186 0.87665 0.88047 0.91546 0.92276 0.94356 0.96468 0.98303 1.01486 1.05145 1.07274 1.07566 1.08068 1.08595 1.08894 1.09341 1.10968 1.12082 1.15427 1.18292 1.19908 1.25482 1.26336 1.28548 1.40763 1.71324 1.78051 22.44574 22.51124 22.53859 22.59418 22.62481 22.63615 22.67220 41.54294 41.56530 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 O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75721 -18.75311 -9.98515 -9.94254 -9.93459 -9.88845 -9.88523 -9.88077 -9.87728 -0.95374 -0.89980 -0.71075 -0.67483 -0.66873 -0.59160 -0.54808 -0.54226 -0.51778 -0.44822 -0.44745 -0.41538 -0.40125 -0.39043 -0.36985 -0.35043 -0.34546 -0.33515 -0.32914 -0.32487 -0.31098 -0.30858 -0.29649 -0.29129 -0.26540 -0.25900 -0.21192 -0.19972 0.06593 0.07554 0.08880 0.09211 0.10497 0.11209 0.12191 0.12873 0.14132 0.14821 0.16440 0.16957 0.17342 0.17866 0.18326 0.18455 0.18673 0.19023 0.19231 0.20023 0.20370 0.20995 0.22264 0.24061 0.25919 0.27113 0.27689 0.28496 0.28737 0.29371 0.30335 0.31292 0.32833 0.34202 0.34792 0.36495 0.37208 0.38806 0.41674 0.44945 0.46159 0.48204 0.49521 0.50250 0.53886 0.70023 0.77582 0.82835 0.84227 0.86186 0.87665 0.88047 0.91546 0.92276 0.94356 0.96468 0.98303 1.01486 1.05145 1.07274 1.07566 1.08068 1.08595 1.08894 1.09341 1.10968 1.12082 1.15427 1.18292 1.19908 1.25482 1.26336 1.28548 1.40763 1.71324 1.78051 22.44574 22.51124 22.53859 22.59418 22.62481 22.63615 22.67220 41.54294 41.56530 0.00003 0.58057 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.07574 -0.09718 0.00866 0.03327 -0.00570 -0.02244 0.02968 0.00773 0.02513 -0.00860 0.00444 -0.00094 -0.00610 0.00263 -0.00834 -0.00717 0.02312 0.00783 0.00015 0.00229 0.00755 0.00720 -0.00164 0.00570 0.03557 -0.01465 -0.00372 0.00076 0.04332 0.03096 -0.00444 0.02605 0.01870 -0.00562 -0.00811 -0.01135 -0.00064 0.00496 0.00296 0.00259 0.00756 -0.00178 0.00722 -0.00067 -0.00293 0.00045 -0.00223 0.00322 -0.00254 -0.01192 0.00405 0.01505 0.00450 -0.00106 0.00401 0.00164 0.00194 -0.00814 -0.00020 0.00052 0.00489 -0.01208 0.00106 0.00323 -0.01431 -0.00329 -0.00114 -0.00873 -0.00560 -0.00729 -0.00500 -0.01060 -0.00217 0.02375 -0.02536 0.00278 -0.00285 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0.05680 -0.11349 0.01840 0.00148 0.00258 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13242 0.85934 0.94434 0.92245 1.01179 1.21156 1.18187 0.20905 0.40896 0.39400 1.13239 0.85934 0.94519 0.91402 1.07676 1.08191 1.25743 0.28720 0.28277 0.43009 1.17460 0.81401 0.76248 0.50570 0.70623 0.84265 0.91698 -0.01134 0.03298 0.15636 1.17428 0.81419 0.72889 0.60686 0.90110 0.85064 0.91641 0.16018 0.05740 0.18318 1.17425 0.81440 0.72471 0.68274 0.90666 0.89331 0.90481 0.20177 0.18672 0.19810 1.17443 0.81425 0.74706 0.59188 0.77819 0.93317 0.86435 0.05211 0.14472 0.13210 1.17443 0.81422 0.74722 0.59352 0.91237 0.76545 0.89918 0.07743 0.08306 0.14016 1.17423 0.81436 0.72753 0.67645 0.90160 0.89516 0.91743 0.18277 0.17842 0.20532 1.17423 0.81435 0.72704 0.67962 0.87059 0.92037 0.92480 0.13927 0.20929 0.22337 0.51552 0.33995 0.50937 0.25992 0.51313 0.29136 0.50865 0.24638 0.51099 0.27410 0.51086 0.29119 0.51521 0.30043 0.51620 0.29337 0.51559 0.30762 0.51316 0.26362 0.50844 0.28982 0.50862 0.25939 0.50891 0.26602 0.50845 0.28980 0.50857 0.25875 0.50932 0.26764 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 O O C C C C C C C H H H H H H H H H H H H H H H H -0.275788 -0.267098 0.099341 -0.393130 -0.687461 -0.232286 -0.207025 -0.673274 -0.682935 0.144533 0.230704 0.195514 0.244979 0.214913 0.197945 0.184357 0.190430 0.176788 0.223220 0.201740 0.231991 0.225067 0.201759 0.232678 0.223039 0.00000 -3.95871030e-01 -1.00311379e-01 8.48729091e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0062 -0.2550 2.1573 2.3940 -53.9536 -54.9027 -57.9400 -2.1591 -0.4909 -1.2361 1.6452 0.6960 -2.3412 -2.1591 -0.4909 -1.2361 -4.6077 -10.2121 5.2365 2.8669 -9.8884 5.1143 1.7487 -2.0080 -0.0195 0.4550 -1337.1207 -949.6969 -135.4392 -34.5788 -2.8610 -45.9746 -0.0692 -0.8249 10.3361 -384.5059 -252.8165 -183.7430 0.9737 -0.8880 -13.1667 0 -426.2132273 8.463E-9 2.845E-5 1.2231293,0.5174941,-1.7406234,-1.6052722,-0.3649913,-0.9189792 C01 [X(C7H16O2)] -0.395871 -0.1003114 0.8487291 @ -0.000042965 -0.000048400 0.000011745 -0.000072397 0.000056656 0.000001533 0.000109491 0.000001833 0.000013839 -0.000038127 0.000022483 0.000044378 -0.000083035 -0.000062117 0.000022781 0.000006403 0.000015191 0.000037375 0.000019178 -0.000021466 0.000028874 0.000009853 0.000033333 0.000039745 -0.000039619 -0.000018040 0.000022186 0.000003517 -0.000012199 -0.000030214 0.000008321 -0.000006129 0.000003649 0.000015613 0.000003689 -0.000012006 0.000030140 0.000032755 -0.000007237 0.000018242 0.000006739 -0.000010168 -0.000004587 0.000014735 -0.000002321 -0.000002029 -0.000019138 -0.000039925 -0.000012538 -0.000022083 -0.000019691 0.000016421 0.000005847 -0.000021926 0.000015553 0.000013194 -0.000016742 0.000007824 -0.000007470 -0.000000666 -0.000000445 -0.000019009 -0.000010814 -0.000005102 -0.000018036 -0.000020383 0.000005597 0.000017175 -0.000006956 0.000019802 0.000016182 -0.000009937 0.000014890 0.000014274 -0.000017120 116.0737 AuxInfo=1/0/N:5,8,9,4,6,7,3,1,2/E:(2,3)(5,6)(8,9)/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2;s6;s7;s3;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000020858 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:5,8,9,4,6,7,3,1,2/E:(2,3)(5,6)(8,9)/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2;s6;s7;s3;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5259.inp" -scrdir="/scratch/" chk=000020858-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 000020858 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 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 (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| 0.000197 0.000057 0.027615 0.011634 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.335116e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 489.2009332745 122 280 122 37 37 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 25 25 25 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 0 116.0737 AuxInfo=1/0/N:5,8,9,4,6,7,3,1,2/E:(2,3)(5,6)(8,9)/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2;s6;s7;s3;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.362340 0.000000 1.479233 1.437612 0.000000 2.485791 2.397906 1.533012 0.000000 3.866117 2.982070 2.562235 1.543030 0.000000 1.471504 3.631699 2.472413 3.312120 4.614738 0.000000 2.906827 1.478608 2.445099 3.761647 4.303787 3.957388 0.000000 2.417594 4.709525 3.778669 4.589150 6.008086 1.528927 4.827939 0.000000 4.269042 2.419911 3.742632 4.800992 5.091487 5.437448 1.527545 6.201100 0.000000 2.114939 2.108446 1.122038 2.206889 2.807632 2.512338 2.665347 3.968381 4.056067 0.000000 2.718886 2.579691 2.139379 1.105193 2.192544 3.788391 4.005491 4.812121 4.840890 3.093238 0.000000 2.664335 3.344592 2.152581 1.107313 2.191403 3.025207 4.580249 4.270205 5.762755 2.566925 1.781384 0.000000 4.200850 2.664775 2.813714 2.185631 1.103120 5.170407 3.918373 6.521221 4.408189 3.132708 2.542503 3.105033 0.000000 4.675081 3.961047 3.519902 2.195447 1.104884 5.369304 5.344497 6.701851 6.050428 3.831228 2.541935 2.541430 1.791640 0.000000 4.185579 3.429797 2.844070 2.202423 1.107178 4.658234 4.523270 6.150341 5.421201 2.633411 3.118306 2.555169 1.788565 1.785855 0.000000 2.125614 3.767525 2.704222 3.780544 4.835956 1.113728 3.803952 2.190426 5.325830 2.290224 4.450989 3.592506 5.330083 5.701941 4.654658 0.000000 2.131263 4.134989 2.771610 3.108536 4.352598 1.112228 4.737553 2.182872 6.207665 2.768059 3.669530 2.471201 5.110105 4.941506 4.345668 1.798648 0.000000 3.308886 2.122141 2.688358 4.055980 4.403076 4.026732 1.113509 5.036377 2.192410 2.421135 4.560168 4.771212 4.092420 5.500167 4.344031 3.576802 4.762208 0.000000 2.563812 2.116084 2.713157 4.128907 4.981538 3.521437 1.106639 4.086305 2.192292 3.015530 4.281018 4.789198 4.751500 5.989916 5.234203 3.444046 4.465919 1.802227 0.000000 3.391292 5.663336 4.628181 5.377493 6.730582 2.178365 5.732149 1.105488 7.148431 4.626815 5.705842 4.902014 7.334219 7.391176 6.744537 2.537614 2.525831 5.791751 5.008558 0.000000 2.666349 4.972813 4.080485 4.616094 6.126147 2.174631 5.296192 1.103475 6.571457 4.513054 4.613632 4.250753 6.659959 6.689945 6.431559 3.105986 2.529530 5.684628 4.562840 1.793976 0.000000 2.668592 4.684166 4.044403 5.098939 6.486260 2.176416 4.495872 1.103757 5.761461 4.246914 5.261692 4.989494 6.840058 7.275858 6.652351 2.537425 3.101507 4.751695 3.584170 1.794639 1.787357 0.000000 4.963715 3.393940 4.595579 5.787221 6.100164 5.988504 2.175299 6.618924 1.105550 4.764869 5.876618 6.694216 5.437974 7.092523 6.329450 5.749202 6.858125 2.543852 2.543545 7.505571 7.081241 6.030068 0.000000 4.386754 2.666984 4.033111 4.920103 5.338632 5.699229 2.172168 6.315637 1.103544 4.602148 4.708256 5.902013 4.639904 6.190894 5.864677 5.789038 6.458745 3.106221 2.533324 7.339461 6.511951 5.862804 1.792806 0.000000 4.860106 2.673876 4.019691 4.861409 4.808594 6.026465 2.179275 6.967719 1.103836 4.243278 4.962587 5.889957 3.967731 5.722493 5.094094 5.873202 6.669556 2.539299 3.108793 7.895300 7.339584 6.639972 1.794004 1.788749 0.000000 C7H16O2 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 0 116.0737 AuxInfo=1/0/N:5,8,9,4,6,7,3,1,2/E:(2,3)(5,6)(8,9)/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2;s6;s7;s3;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5460546 1.0220558 0.6540887 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= 3741 NPrTT= 18382 LenC2= 3599 LenP2D= 12346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.84D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -425.973020796081 -426.041329848883 -0.068309052802 -426.202811154346 -0.161481305462 -426.209213193991 -0.006402039645 -426.213150522201 -0.003937328211 -426.213195608786 -0.000045086585 -426.213198537781 -0.000002928995 -426.213185475478 0.000013062303 -426.213185583553 -0.000000108075 -426.213185609042 -0.000000025489 -426.213185630140 -0.000000021099 -426.213185633011 -0.000000002871 -426.213185633039 -0.000000000027 -426.213185633046 -0.000000000007 -426.213185633 14 4.240413134085e+02 -1.973035994523e+03 6.335805622067e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29216902. IVT= 64924 IEndB= 64924 NGot= 402653184 MDV= 374437005 LenX= 374437005 LenY= 374421680 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= 7503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29217517. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 4.03D-15 1.28D-09 XBig12= 7.42D+01 1.85D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.03D-15 1.28D-09 XBig12= 7.89D+00 3.81D-01. 75 vectors produced by pass 2 Test12= 4.03D-15 1.28D-09 XBig12= 1.87D-02 1.35D-02. 75 vectors produced by pass 3 Test12= 4.03D-15 1.28D-09 XBig12= 2.48D-06 1.53D-04. 26 vectors produced by pass 4 Test12= 4.03D-15 1.28D-09 XBig12= 8.33D-11 7.71D-07. 3 vectors produced by pass 5 Test12= 4.03D-15 1.28D-09 XBig12= 2.40D-15 5.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 329 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.964 -0.120 89.326 -0.570 -0.276 70.932 134.115 -1.278 124.913 -3.147 -0.360 117.746 (Enter /mnt/data/applications/G09/g09/l716.exe) PT612.400S 2017-04-26T19:00:00.000+02:00 -18.75720 -18.75307 -9.98515 -9.94254 -9.93458 -9.88845 -9.88523 -9.88075 -9.87728 -0.95374 -0.89979 -0.71075 -0.67483 -0.66873 -0.59160 -0.54808 -0.54225 -0.51778 -0.44822 -0.44745 -0.41537 -0.40125 -0.39043 -0.36985 -0.35042 -0.34546 -0.33514 -0.32913 -0.32487 -0.31098 -0.30858 -0.29649 -0.29129 -0.26539 -0.25899 -0.21191 -0.19970 0.06597 0.07556 0.08881 0.09212 0.10497 0.11211 0.12192 0.12873 0.14133 0.14822 0.16441 0.16957 0.17343 0.17866 0.18326 0.18455 0.18674 0.19023 0.19232 0.20023 0.20370 0.20995 0.22265 0.24063 0.25928 0.27114 0.27688 0.28497 0.28737 0.29371 0.30337 0.31292 0.32834 0.34203 0.34792 0.36496 0.37207 0.38806 0.41675 0.44952 0.46161 0.48206 0.49521 0.50252 0.53892 0.70025 0.77585 0.82836 0.84227 0.86188 0.87665 0.88046 0.91549 0.92276 0.94357 0.96468 0.98302 1.01486 1.05146 1.07274 1.07566 1.08067 1.08596 1.08893 1.09341 1.10969 1.12082 1.15427 1.18292 1.19909 1.25482 1.26336 1.28547 1.40764 1.71324 1.78054 22.44574 22.51125 22.53860 22.59417 22.62481 22.63616 22.67219 41.54297 41.56531 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 O O C C C C C C C H H H H H H H H H H H H H H H H -0.275870 -0.267165 0.099461 -0.393197 -0.687511 -0.232344 -0.206785 -0.673191 -0.682858 0.144516 0.230731 0.195530 0.244980 0.214940 0.197955 0.184339 0.190453 0.176704 0.223149 0.201744 0.231991 0.225023 0.201727 0.232656 0.223021 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.275870 -0.267165 0.243977 0.033064 -0.029636 0.142448 0.193068 -0.014433 -0.025454 0.00000 -4.08771419e-01 -5.45379970e-02 8.46874372e-01 9.79642503e+01 -1.20222401e-01 8.93264351e+01 -5.69616002e-01 -2.75783847e-01 7.09321399e+01 -13.6023 -6.8742 -0.0012 -0.0012 -0.0011 6.0737 47.7172 49.6845 57.8978 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 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 47.6075 49.6403 57.7856 82.0410 101.4611 161.1527 201.9140 225.7201 233.3824 245.9540 253.2722 323.5422 343.9970 467.8826 507.1160 540.7746 752.9412 812.1480 814.3752 843.6984 856.7905 895.8461 945.9943 990.8040 1041.7835 1051.3971 1067.0781 1098.6615 1114.5020 1123.2911 1136.8847 1137.6687 1162.1894 1243.7093 1251.0507 1257.1766 1300.1466 1320.5715 1342.0610 1372.2545 1381.5478 1387.7258 1395.1112 1399.0865 1453.6228 1458.5149 1459.9930 1473.7680 1478.2476 1481.1112 1488.6032 1492.4946 1494.4866 2844.7024 2917.7863 2931.7627 2966.5698 2979.8081 2992.7791 2993.4839 2998.4368 3026.2172 3055.7144 3076.0232 3090.0057 3091.0481 3098.4083 3100.7334 3101.1277 2.0686 2.9697 1.7969 2.3044 2.4962 1.7080 2.1886 1.7587 1.3748 1.3223 1.8021 3.1923 3.4983 2.9899 3.3263 3.8894 1.4351 1.0968 1.1015 2.4641 1.9382 2.0270 3.6386 2.3472 3.3200 2.8379 2.9215 1.9778 2.1683 2.2874 1.4605 1.4740 2.2052 1.1632 1.1668 1.2176 1.2136 1.1700 1.4251 1.3954 1.2496 1.2200 1.2827 1.3330 1.0792 1.0411 1.0411 1.0425 1.0489 1.0466 1.0564 1.0795 1.0816 1.0826 1.0560 1.0650 1.1052 1.0372 1.0359 1.0358 1.0621 1.0963 1.0982 1.0992 1.0988 1.0991 1.1004 1.1011 1.1009 0.0028 0.0043 0.0035 0.0091 0.0151 0.0261 0.0526 0.0528 0.0441 0.0471 0.0681 0.1969 0.2439 0.3856 0.5040 0.6701 0.4793 0.4262 0.4304 1.0334 0.8383 0.9585 1.9185 1.3576 2.1230 1.8484 1.9600 1.4066 1.5869 1.7005 1.1122 1.1240 1.7549 1.0601 1.0759 1.1338 1.2087 1.2021 1.5123 1.5482 1.4053 1.3842 1.4710 1.5374 1.3435 1.3049 1.3075 1.3341 1.3505 1.3527 1.3792 1.4167 1.4233 5.1615 5.2967 5.3934 5.7308 5.4261 5.4666 5.4686 5.6260 5.9153 6.0415 6.1280 6.1816 6.1874 6.2239 6.2375 6.2379 0.2338 1.9706 0.4771 0.2798 6.6225 0.7715 1.0988 1.0389 0.9318 1.2470 4.1960 0.8081 8.7454 3.2274 4.6127 1.0924 2.7518 7.4547 6.0795 17.1777 11.0772 8.6384 220.6037 28.2490 128.5661 37.6729 66.1531 8.1211 1.8660 41.4966 4.8762 14.5980 10.7162 2.7655 2.2981 2.6567 10.1540 44.5030 25.5099 5.5033 16.0666 14.6264 11.2298 18.7494 7.3919 10.5628 10.9719 9.3505 5.2606 5.9103 15.7061 5.7382 4.1209 66.5677 65.1477 76.4773 60.7986 40.5969 32.3027 21.1657 26.1831 26.7919 7.7446 55.8976 37.3190 36.3217 37.2179 40.0379 38.9062 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.00 0.00 0.02 0.02 0.06 0.01 0.03 0.02 0.01 0.01 -0.02 -0.04 0.05 0.02 0.00 0.01 -0.04 0.04 0.06 0.13 0.06 -0.07 -0.02 -0.13 -0.11 -0.14 -0.02 0.06 0.01 0.07 -0.01 -0.01 -0.01 0.00 -0.08 -0.02 0.06 0.09 -0.03 0.04 -0.01 -0.10 0.08 0.01 -0.02 0.09 -0.01 -0.04 0.00 -0.13 0.31 0.16 0.13 -0.10 0.11 0.38 0.03 -0.06 -0.06 0.09 -0.15 -0.06 0.10 -0.06 0.07 -0.11 -0.08 -0.07 -0.41 -0.24 -0.14 0.01 -0.14 -0.42 -0.02 0.14 -0.07 -0.02 0.04 0.02 -0.01 0.08 -0.02 0.05 0.08 0.00 0.12 0.02 -0.03 0.05 -0.14 0.05 -0.14 0.00 -0.04 0.10 -0.18 0.02 -0.12 -0.04 0.06 -0.05 0.07 -0.02 0.01 0.09 -0.01 0.08 0.13 0.04 0.09 -0.03 -0.08 0.15 0.02 -0.02 0.17 0.01 -0.03 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