Gaussian 09 GINC-KIMIK2020 CBGUSER 000136887 EM64L-G09RevD.01 10-Jul-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 100.07430000000001 0 1 AuxInfo=1/0/N:8,4,2,7,3,5,6,1/CRV:4.3,6.3,7.3,8.1/rA:18O1CCCC3C3C3CHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s4s5;s5;s2;s2;s3;s3;s4;s4;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28357.inp" -scrdir="/scratch/" chk=000136887.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000136887 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 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 (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 2 2 2 3 3 3 4 4 4 5 5 5 7 8 8 8 6 3 4 9 10 6 11 12 7 13 14 6 7 8 15 16 17 18 1.2306 1.5191 1.5234 1.0958 1.0981 1.5141 1.0955 1.0955 1.4983 1.0962 1.096 1.4951 1.342 1.4958 1.0875 1.0949 1.0952 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 2 2 2 6 6 11 2 2 2 7 7 13 6 6 7 1 1 3 4 4 5 5 5 5 16 16 17 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 4 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 7 8 8 3 5 5 5 15 15 16 17 18 17 18 18 111.1435 110.1922 109.3141 109.9672 109.2157 106.9063 111.2668 109.2308 111.0664 108.5722 108.2476 108.378 112.1526 110.3918 108.8816 108.8438 109.2964 107.1428 118.7761 117.7682 123.4404 120.8765 120.535 118.5025 124.9494 115.9054 119.1425 110.4885 111.9539 110.4126 107.6504 108.5566 107.6511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 2 2 11 11 12 12 2 2 13 13 14 14 7 7 8 8 6 6 8 8 6 6 6 7 7 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 8 8 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 1 5 1 5 1 5 5 15 5 15 5 15 1 3 1 3 4 15 4 15 16 17 18 16 17 18 -54.57 -174.421 66.0934 -176.7336 63.4154 -56.0702 66.0583 -53.7927 -173.2783 47.6369 -73.923 168.7232 169.9311 48.3711 -68.9827 -73.0494 165.3906 48.0369 -149.9846 33.3686 -29.7438 153.6094 87.7077 -88.9391 -19.2217 160.1601 103.2213 -77.3969 -140.0687 39.3131 178.9485 -4.3928 -2.4292 174.2295 -3.0326 177.6042 178.4284 -0.9349 -58.7314 -178.7055 61.3712 119.8215 -0.1527 -120.076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 108 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= 2346 NPrTT= 11826 LenC2= 2307 LenP2D= 8692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.33D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00634 0.00718 0.00819 0.01214 0.01428 0.01725 0.02884 0.03338 0.03826 0.04489 0.05092 0.05679 0.06089 0.07111 0.07188 0.08132 0.08194 0.09417 0.09498 0.10675 0.12273 0.15652 0.16005 0.16009 0.16099 0.19252 0.20375 0.23943 0.24614 0.24980 0.28528 0.29591 0.30132 0.31212 0.32142 0.32894 0.33811 0.33932 0.34085 0.34146 0.34155 0.34208 0.34233 0.34257 0.34441 0.35101 0.57361 0.79238 RFO step: Lambda=-4.51251867D-07. 1 2 3 0.00158876 0.00000154 0.00000000 0.00000632 0.00000617 0.00000617 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 A33 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 2.39805 2.91723 2.91913 2.09002 2.09268 2.89523 2.08662 2.09999 2.86359 2.10267 2.09280 2.82746 2.59189 2.86101 2.07945 2.08859 2.08550 2.08858 1.93008 1.92439 1.90695 1.92701 1.90361 1.87063 1.96034 1.95907 1.91420 1.88897 1.87312 1.86367 1.95330 1.91953 1.93097 1.90177 1.91173 1.84313 2.09130 2.03828 2.15337 2.11733 2.11108 2.05397 2.17166 2.04120 2.07033 1.93340 1.94574 1.92959 1.90335 1.84817 1.90070 -0.95143 -3.08471 1.12985 -3.08758 1.06233 -1.00630 1.14402 -0.98926 -3.05789 0.83784 -1.27863 2.97508 2.97245 0.85599 -1.17349 -1.25961 2.90711 0.87763 -2.62086 0.56349 -0.44831 2.73605 1.55718 -1.54165 -0.35188 2.79182 1.77481 -1.36467 -2.50006 0.64365 3.13064 -0.05355 -0.03371 3.06528 -0.05558 3.08387 3.11035 -0.03339 -0.99225 -3.11522 1.05100 2.12570 0.00272 -2.11424 -0.00024 0.00004 0.00010 -0.00004 -0.00003 -0.00010 -0.00006 -0.00009 -0.00003 -0.00005 -0.00008 -0.00001 0.00013 -0.00004 -0.00004 -0.00006 -0.00003 -0.00004 -0.00003 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00002 -0.00005 -0.00001 0.00005 0.00003 -0.00002 -0.00004 0.00001 0.00003 0.00000 0.00001 -0.00005 0.00011 -0.00006 -0.00004 -0.00002 0.00005 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00003 -0.00003 0.00004 -0.00004 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00004 -0.00002 -0.00002 -0.00005 -0.00005 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00005 -0.00002 0.00001 0.00004 -0.00013 0.00002 -0.00033 -0.00019 -0.00024 -0.00049 -0.00027 -0.00014 -0.00025 -0.00022 -0.00017 -0.00036 0.00001 -0.00017 -0.00027 -0.00014 -0.00032 -0.00011 -0.00021 0.00047 0.00015 -0.00013 -0.00018 -0.00009 -0.00010 0.00002 -0.00006 -0.00012 0.00018 0.00011 -0.00018 -0.00029 0.00009 0.00006 0.00023 0.00012 -0.00015 0.00022 -0.00006 0.00002 -0.00001 0.00008 0.00007 -0.00015 0.00009 0.00004 -0.00011 0.00002 -0.00008 0.00026 -0.00011 -0.00054 -0.00031 -0.00042 -0.00054 -0.00031 -0.00042 -0.00080 -0.00057 -0.00068 0.00057 0.00082 0.00080 0.00092 0.00117 0.00115 0.00063 0.00088 0.00086 0.00009 0.00023 -0.00005 0.00008 0.00011 0.00024 -0.00044 -0.00088 -0.00089 -0.00132 -0.00059 -0.00103 0.00012 -0.00002 0.00021 0.00007 0.00010 0.00054 0.00000 0.00044 0.00018 0.00033 0.00053 0.00027 0.00042 0.00062 -0.00014 0.00001 0.00062 0.00004 0.00014 0.00007 0.00005 -0.00014 0.00009 0.00004 -0.00011 0.00027 0.00024 0.00003 0.00010 -0.00008 0.00019 -0.00001 -0.00056 0.00014 -0.00025 0.00040 0.00044 -0.00015 -0.00022 -0.00009 -0.00052 0.00004 0.00059 0.00025 -0.00032 -0.00038 0.00039 0.00003 0.00014 0.00016 -0.00014 0.00040 -0.00025 -0.00021 -0.00005 0.00027 -0.00025 0.00006 0.00019 0.00002 -0.00001 0.00023 -0.00021 0.00029 -0.00031 -0.00074 -0.00057 -0.00049 -0.00096 -0.00078 -0.00070 -0.00071 -0.00054 -0.00045 0.00217 0.00261 0.00241 0.00223 0.00267 0.00247 0.00255 0.00299 0.00279 -0.00005 -0.00043 -0.00028 -0.00066 0.00033 -0.00004 -0.00241 -0.00197 -0.00308 -0.00264 -0.00279 -0.00235 0.00006 0.00043 0.00053 0.00090 0.00112 0.00067 0.00060 0.00016 0.00122 0.00149 0.00173 0.00172 0.00198 0.00223 -0.00026 0.00004 0.00029 -0.00014 -0.00010 -0.00042 -0.00021 -0.00027 -0.00016 -0.00018 -0.00028 -0.00009 0.00026 -0.00015 -0.00016 -0.00021 -0.00013 -0.00013 -0.00078 0.00061 -0.00010 0.00026 0.00026 -0.00023 -0.00032 -0.00007 -0.00058 -0.00009 0.00077 0.00036 -0.00051 -0.00067 0.00048 0.00009 0.00038 0.00028 -0.00029 0.00061 -0.00031 -0.00022 -0.00010 0.00033 -0.00019 -0.00009 0.00028 0.00005 -0.00013 0.00025 -0.00029 0.00055 -0.00042 -0.00129 -0.00088 -0.00091 -0.00150 -0.00109 -0.00112 -0.00151 -0.00111 -0.00113 0.00273 0.00343 0.00320 0.00315 0.00384 0.00362 0.00317 0.00387 0.00364 0.00004 -0.00020 -0.00033 -0.00057 0.00044 0.00020 -0.00285 -0.00284 -0.00397 -0.00396 -0.00338 -0.00337 0.00018 0.00041 0.00074 0.00098 0.00122 0.00121 0.00061 0.00060 0.00140 0.00182 0.00226 0.00198 0.00240 0.00285 2.39779 2.91726 2.91941 2.08988 2.09258 2.89481 2.08640 2.09972 2.86343 2.10249 2.09252 2.82738 2.59215 2.86086 2.07929 2.08837 2.08537 2.08845 1.92930 1.92500 1.90685 1.92727 1.90388 1.87040 1.96003 1.95900 1.91361 1.88889 1.87389 1.86404 1.95279 1.91886 1.93145 1.90186 1.91211 1.84341 2.09100 2.03889 2.15306 2.11711 2.11098 2.05429 2.17147 2.04111 2.07061 1.93345 1.94562 1.92984 1.90307 1.84872 1.90028 -0.95271 -3.08559 1.12894 -3.08908 1.06123 -1.00742 1.14251 -0.99036 -3.05902 0.84057 -1.27520 2.97829 2.97560 0.85983 -1.16987 -1.25644 2.91097 0.88128 -2.62082 0.56329 -0.44864 2.73547 1.55762 -1.54146 -0.35473 2.78898 1.77084 -1.36863 -2.50344 0.64028 3.13082 -0.05313 -0.03297 3.06626 -0.05436 3.08508 3.11096 -0.03279 -0.99085 -3.11340 1.05327 2.12768 0.00512 -2.11139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000045 0.005856 0.001589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.927998e-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 2 2 2 3 3 3 4 4 4 5 5 5 7 8 8 8 6 3 4 9 10 6 11 12 7 13 14 6 7 8 15 16 17 18 1.269 1.5437 1.5447 1.106 1.1074 1.5321 1.1042 1.1113 1.5153 1.1127 1.1075 1.4962 1.3716 1.514 1.1004 1.1052 1.1036 1.1052 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 3 3 4 4 9 2 2 2 6 6 11 2 2 2 7 7 13 6 6 7 1 1 3 4 4 5 5 5 5 16 16 17 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 4 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 7 8 8 3 5 5 5 15 15 16 17 18 17 18 18 110.5855 110.2595 109.2599 110.4098 109.069 107.1793 112.3193 112.2465 109.6753 108.2303 107.3218 106.7805 111.9161 109.9808 110.6363 108.9633 109.534 105.6038 119.8225 116.7847 123.379 121.3142 120.956 117.6836 124.4267 116.9521 118.6211 110.7756 111.4827 110.5573 109.0542 105.8926 108.9023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 2 2 11 11 12 12 2 2 13 13 14 14 7 7 8 8 6 6 8 8 6 6 6 7 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 8 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 1 5 1 5 1 5 5 15 5 15 5 15 1 3 1 3 4 15 4 15 16 17 18 16 17 -54.5128 -176.7407 64.7355 -176.9053 60.8668 -57.657 65.5478 -56.6802 -175.204 48.0046 -73.2602 170.4596 170.3091 49.0444 -67.2359 -72.1704 166.5649 50.2847 -150.1644 32.2857 -25.6862 156.7639 89.2196 -88.3303 -20.1614 159.9597 101.6891 -78.1898 -143.2426 36.8785 179.3726 -3.0682 -1.9316 175.6276 -3.1843 176.6927 178.21 -1.913 -56.8516 -178.489 60.2181 121.7934 0.1559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:8,4,2,7,3,5,6,1/CRV:4.3,6.3,7.3,8.1/rA:18O1CCCC3C3C3CHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s4s5;s5;s2;s2;s3;s3;s4;s4;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.602840 0.000000 2.391469 1.519093 0.000000 4.151937 1.523432 2.509582 0.000000 2.370475 2.888609 2.586205 2.519865 0.000000 1.230552 2.503737 1.514109 2.922013 1.495123 0.000000 3.557107 2.507410 2.869452 1.498292 1.342046 2.443013 0.000000 2.829940 4.366127 3.939644 3.908818 1.495756 2.560562 2.500155 0.000000 4.477780 1.095781 2.158129 2.159094 3.940443 3.454206 3.444580 5.430497 0.000000 3.751074 1.098101 2.148701 2.151243 3.128204 2.791081 2.857174 4.473070 1.762500 0.000000 2.551850 2.145679 1.095471 3.451994 3.447804 2.132874 3.865597 4.674653 2.504927 2.430834 0.000000 2.881580 2.168935 1.095545 2.819593 3.060450 2.128743 3.249621 4.352532 2.485622 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3.959502 3.961147 1.513982 2.563684 2.541309 0.000000 4.566005 1.105993 2.188319 2.191123 3.980282 3.509263 3.486241 5.486845 0.000000 3.839665 1.107399 2.176516 2.174924 3.149930 2.842420 2.877880 4.504657 1.781308 0.000000 2.581206 2.212015 1.104191 3.515861 3.468092 2.150582 3.919742 4.698482 2.566390 2.525618 0.000000 2.938102 2.184766 1.111269 2.819769 3.056606 2.143841 3.254091 4.368836 2.510727 3.095292 1.778390 0.000000 4.722990 2.190646 2.898473 1.112688 3.147157 3.489415 2.151788 4.497976 2.466991 3.089852 3.905262 2.736297 0.000000 5.191266 2.195114 3.500907 1.107463 3.367877 3.939438 2.155228 4.640193 2.589024 2.461464 4.367887 3.860004 1.768463 0.000000 4.531775 3.516904 3.993304 2.240247 2.130259 3.479348 1.100398 2.748120 4.388127 3.772041 5.019478 4.280101 2.700146 2.469609 0.000000 2.799122 4.994035 4.253897 4.607030 2.168120 2.828474 3.271946 1.105232 6.014793 5.241063 4.942554 4.452479 4.948515 5.417366 3.520770 0.000000 3.933651 4.951872 4.763358 4.190098 2.175743 3.507361 2.675368 1.103599 6.008385 5.035092 5.600049 5.125600 4.689130 4.682079 2.416444 1.798850 0.000000 2.817745 4.784657 4.309307 4.586421 2.165365 2.849452 3.265941 1.105228 5.884443 4.645636 4.848179 4.910165 5.282598 5.191883 3.529344 1.764104 1.797146 0.000000 2.9682418 1.9959681 1.2545968 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= 99 99 99 99 99 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 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= 2346 NPrTT= 11826 LenC2= 2307 LenP2D= 8656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.40D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -347.283185368612 -347.355474692097 -0.072289323485 -347.421117742767 -0.065643050671 -347.004721620107 0.416396122661 -347.448657499420 -0.443935879313 -347.488678806909 -0.040021307490 -347.489425136560 -0.000746329650 -347.489561826212 -0.000136689652 -347.489571858994 -0.000010032782 -347.489657003156 -0.000085144162 -347.489657033708 -0.000000030552 -347.489657104781 -0.000000071073 -347.489657169999 -0.000000065218 -347.489657177742 -0.000000007743 -347.489657178312 -0.000000000570 -347.489657178347 -0.000000000035 -347.489657178349 -0.000000000002 -347.489657178 17 3.462060614901e+02 -1.543637635345e+03 4.828033628237e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13747002. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12086737e+00 -9.47168228e-01 1.07161541e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.043237915 0.033331089 -0.004750397 0.007269433 -0.000164088 0.000163378 0.002423677 0.001600988 -0.007459944 0.001007264 -0.000998077 -0.004764977 -0.008293635 0.014506364 -0.000916585 0.023546215 -0.025880331 0.005486723 0.016755505 -0.015880541 0.000419839 -0.002238036 -0.002895178 -0.000235127 0.006633525 0.002503107 0.000468162 -0.000905639 0.000051559 -0.005876505 -0.002916562 0.007248289 0.001760726 0.001571512 0.001270381 0.008226326 0.004692936 -0.001562558 0.008430739 0.004922956 -0.006658042 -0.001007899 -0.001892786 -0.008786228 0.000749737 -0.005793392 0.004315398 0.002419634 0.001793138 -0.006162080 0.000048971 -0.005338198 0.004159950 -0.003162800 0.043237915 0.010407380 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -347.495289357651 -347.495410714744 -0.000121357093 -347.495375344101 0.000035370643 -347.495419811768 -0.000044467667 -347.495421156546 -0.000001344778 -347.495421432694 -0.000000276148 -347.495421471730 -0.000000039036 -347.495421472099 -0.000000000369 -347.495421472135 -0.000000000035 -347.495421472140 -0.000000000005 -347.495421472 10 3.456882743139e+02 -1.533365228189e+03 4.779907444837e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13746099. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 O O O O O O 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 -18.744813 -9.978944 -9.923018 -9.918501 -9.914094 -9.907736 -9.903179 -9.887623 -0.937506 -0.766371 -0.705397 -0.664433 -0.615956 -0.548839 -0.538744 -0.447047 -0.429122 -0.409479 -0.398040 -0.381163 -0.367304 -0.356466 -0.348020 -0.336003 -0.326734 -0.302550 -0.295628 -0.291443 -0.227878 -0.191382 -0.087900 0.017838 0.083518 0.098744 0.108190 0.117068 0.126806 0.141442 0.148641 0.160304 0.162684 0.174647 0.177127 0.190867 0.198512 0.200961 0.231274 0.236135 0.253361 0.269209 0.275307 0.283462 0.304279 0.309309 0.334630 0.340896 0.359823 0.373206 0.385333 0.403539 0.413337 0.432321 0.459941 0.469650 0.481199 0.498998 0.527880 0.541362 0.577111 0.624361 0.635385 0.744367 0.788229 0.833297 0.872012 0.875448 0.916433 0.949274 0.956157 0.995479 1.021379 1.067782 1.082886 1.091403 1.115874 1.127775 1.157688 1.240050 1.269773 1.328804 1.381489 1.682479 22.349638 22.558015 22.563023 22.614476 22.635483 22.653208 22.720683 41.558217 29.117125 15.956259 15.955714 15.955429 15.957584 15.958416 15.956000 15.956204 2.617816 1.453187 1.459117 1.548081 1.447718 1.367042 1.526680 1.133276 1.167382 1.260025 1.356236 1.092984 0.996596 1.306673 1.840454 1.170595 1.277092 1.495736 1.416844 1.465700 1.317438 2.314737 1.774219 1.659018 1.126613 1.099486 1.137302 1.121234 1.204006 1.130870 1.176947 1.136089 1.126128 1.198775 0.961303 1.360059 1.268359 1.316410 1.633019 1.248089 1.468526 1.390917 1.175022 1.287522 1.392593 1.347978 1.466764 2.076758 2.076689 1.953539 2.274416 1.676855 1.971126 2.065848 2.149269 1.842824 1.560089 1.936642 2.670270 2.279211 2.710154 2.470531 2.115695 1.984622 2.626048 2.570821 2.794735 2.832487 3.136771 3.110755 3.058212 3.126180 2.852670 2.534335 2.598816 2.579707 2.678260 2.655371 2.725070 2.635380 2.619127 2.682497 2.711446 5.184090 57.415588 57.413211 57.406536 57.399878 57.388535 57.378682 57.384634 105.843662 3.456882743139D+02 PT302.900S 2017-07-10T15:03:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C C C C C C C H H H H H H H H H H -0.191769 -0.428057 -0.493272 -0.440225 0.300160 0.055550 -0.323356 -0.784308 0.218665 0.220951 0.245968 0.238135 0.227610 0.225928 0.227641 0.242478 0.213144 0.244758 0.00000 -9.90774 -9.90318 -9.88762 -0.93751 -0.76637 -0.70540 -0.66443 -0.61596 -0.54884 -0.53874 -0.44705 -0.42912 -0.40948 -0.39804 -0.38116 -0.36730 -0.35647 -0.34802 -0.33600 -0.32673 -0.30255 -0.29563 -0.29144 -0.22788 -0.19138 -0.08790 0.01784 0.08352 0.09874 0.10819 0.11707 0.12681 0.14144 0.14864 0.16030 0.16268 0.17465 0.17713 0.19087 0.19851 0.20096 0.23127 0.23613 0.25336 0.26921 0.27531 0.28346 0.30428 0.30931 0.33463 0.34090 0.35982 0.37321 0.38533 0.40354 0.41334 0.43232 0.45994 0.46965 0.48120 0.49900 0.52788 0.54136 0.57711 0.62436 0.63538 0.74437 0.78823 0.83330 0.87201 0.87545 0.91643 0.94927 0.95616 0.99548 1.02138 1.06778 1.08289 1.09140 1.11587 1.12777 1.15769 1.24005 1.26977 1.32880 1.38149 1.68248 22.34964 22.55801 22.56302 22.61448 22.63548 22.65321 22.72068 41.55822 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 O|O|O|O|O|O|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 -18.74481 -9.97894 -9.92302 -9.91850 -9.91409 -9.90774 -9.90318 -9.88762 -0.93751 -0.76637 -0.70540 -0.66443 -0.61596 -0.54884 -0.53874 -0.44705 -0.42912 -0.40948 -0.39804 -0.38116 -0.36730 -0.35647 -0.34802 -0.33600 -0.32673 -0.30255 -0.29563 -0.29144 -0.22788 -0.19138 -0.08790 0.01784 0.08352 0.09874 0.10819 0.11707 0.12681 0.14144 0.14864 0.16030 0.16268 0.17465 0.17713 0.19087 0.19851 0.20096 0.23127 0.23613 0.25336 0.26921 0.27531 0.28346 0.30428 0.30931 0.33463 0.34090 0.35982 0.37321 0.38533 0.40354 0.41334 0.43232 0.45994 0.46965 0.48120 0.49900 0.52788 0.54136 0.57711 0.62436 0.63538 0.74437 0.78823 0.83330 0.87201 0.87545 0.91643 0.94927 0.95616 0.99548 1.02138 1.06778 1.08289 1.09140 1.11587 1.12777 1.15769 1.24005 1.26977 1.32880 1.38149 1.68248 22.34964 22.55801 22.56302 22.61448 22.63548 22.65321 22.72068 41.55822 0.58055 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11885 0.02664 0.00523 -0.03088 -0.01401 -0.00745 0.03201 -0.01806 -0.02860 -0.00166 -0.02760 0.01096 -0.00494 0.01740 0.04101 0.00212 0.00451 -0.01130 0.00429 -0.00310 0.00001 -0.00041 0.00019 0.00013 -0.01120 0.00980 -0.00876 -0.00339 0.01327 -0.01022 -0.00374 0.02110 -0.00295 0.01853 -0.00337 -0.00343 -0.01380 0.00118 -0.01283 -0.04016 0.00345 0.01176 0.01289 -0.01838 0.01285 0.00800 -0.00714 0.00818 -0.00778 0.00573 0.00580 0.01344 -0.00508 -0.00838 -0.00711 0.00276 -0.00454 0.00418 -0.03232 -0.00122 0.00772 0.00081 0.00098 -0.00308 0.00070 -0.00666 0.00539 0.00150 0.00603 0.00569 0.00610 -0.00414 -0.00046 0.00132 -0.00439 0.00118 0.00768 -0.00117 0.00126 -0.00418 -0.00125 0.00221 -0.00648 0.15329 -0.00434 0.00108 -0.00486 0.00082 -0.00049 0.00027 -0.00021 -1.73066 0.45929 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.15797 0.03561 0.00701 -0.04135 -0.01879 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0.10717 0.26003 -1.47772 -0.32486 0.18394 -0.05317 0.19804 -1.03338 -0.03551 2.02402 -0.63871 -0.00203 0.51792 -0.07410 0.43525 -0.39021 0.38755 0.19626 -0.07613 0.01012 -0.00740 -0.08836 -0.06999 -0.05267 0.05406 0.01178 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.13255 0.85914 0.97691 0.86539 1.16754 1.24310 0.95112 0.30713 0.35841 0.35780 1.17429 0.81429 0.72325 0.62887 0.89892 0.84931 0.90898 0.17441 0.05663 0.18591 1.17426 0.81418 0.72556 0.63947 0.85790 0.91297 0.91028 0.07051 0.18565 0.19512 1.17426 0.81426 0.72510 0.63969 0.87663 0.88530 0.91329 0.12613 0.08671 0.19521 1.17445 0.81399 0.75793 0.39359 0.91547 0.89239 0.76227 -0.11263 -0.11670 0.22005 1.17466 0.81380 0.79197 0.38073 0.88527 0.90119 0.66384 0.05508 0.08469 0.17898 1.17450 0.81401 0.75625 0.56505 0.90749 0.93891 0.71249 0.04274 0.15919 0.23357 1.17419 0.81434 0.72402 0.72478 0.87851 0.92030 0.93245 0.14702 0.21825 0.24093 0.51414 0.27253 0.51257 0.27015 0.50911 0.24396 0.50611 0.26745 0.50668 0.27146 0.51172 0.26340 0.51547 0.26386 0.50579 0.25167 0.51084 0.28064 0.50567 0.25035 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C C C C C C C H H H H H H H H H H -0.219101 -0.414853 -0.485915 -0.436575 0.299204 0.069789 -0.304189 -0.774787 0.213326 0.217277 0.246925 0.226445 0.221864 0.224874 0.220679 0.242535 0.208519 0.243982 0.00000 1.17667110e+00 -9.89868040e-01 1.08279989e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9908 -2.5160 0.2752 3.9180 -48.9285 -49.7645 -48.0304 5.3286 0.2347 0.2140 -0.0207 -0.8567 0.8774 5.3286 0.2347 0.2140 3.7932 -7.1478 0.8179 9.6147 -8.6533 0.6971 -1.2967 4.8443 -0.0601 -0.0841 -721.2168 -471.4945 -84.1295 -0.6917 0.6068 4.2586 -2.3474 2.8018 -0.3552 -212.4940 -129.3489 -97.8622 1.3911 -0.9988 -6.3667 0 -347.4954215 6.656E-9 8.634E-5 -0.0153802,-0.6369128,0.652293,3.9616701,0.1744903,0.1590935 C01 [X(C7H10O1)] 1.1766711 -0.989868 0.10828 @ 0.000192192 -0.000145096 0.000025534 0.000079493 0.000103412 -0.000013743 -0.000205613 0.000082133 0.000167000 0.000040503 -0.000237946 0.000044885 -0.000238673 0.000131079 0.000054996 -0.000001181 0.000139984 -0.000065745 0.000082670 -0.000090947 -0.000035124 -0.000002414 0.000075058 0.000016868 -0.000013341 -0.000027255 -0.000075154 -0.000009392 0.000030105 0.000028732 -0.000009372 -0.000065814 -0.000007336 0.000052908 -0.000039121 -0.000090787 -0.000043531 0.000085746 -0.000039717 -0.000027235 0.000039130 0.000071863 0.000043529 0.000036316 -0.000061247 0.000046647 -0.000059423 -0.000021940 -0.000016407 0.000028207 0.000004595 0.000029216 -0.000085567 -0.000003681 100.07430000000001 AuxInfo=1/0/N:8,4,2,7,3,5,6,1/CRV:4.3,6.3,7.3,8.1/rA:18O1CCCC3C3C3CHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s4s5;s5;s2;s2;s3;s3;s4;s4;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000136887 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.07430000000001 0 1 AuxInfo=1/0/N:8,4,2,7,3,5,6,1/CRV:4.3,6.3,7.3,8.1/rA:18O1CCCC3C3C3CHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s4s5;s5;s2;s2;s3;s3;s4;s4;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1993.inp" -scrdir="/scratch/" chk=000136887-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000136887 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 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 (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| 0.000390 0.000103 0.013300 0.004738 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.532425e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 362.1907709904 100 232 100 30 30 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 0 100.07430000000001 AuxInfo=1/0/N:8,4,2,7,3,5,6,1/CRV:4.3,6.3,7.3,8.1/rA:18O1CCCC3C3C3CHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s4s5;s5;s2;s2;s3;s3;s4;s4;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.690182 0.000000 2.445114 1.543729 0.000000 4.242115 1.544735 2.538941 0.000000 2.408809 2.917423 2.591527 2.554903 0.000000 1.268994 2.554760 1.532091 2.973603 1.496229 0.000000 3.633856 2.535722 2.895730 1.515346 1.371569 2.482150 0.000000 2.843744 4.410669 3.959502 3.961147 1.513982 2.563684 2.541309 0.000000 4.566005 1.105993 2.188319 2.191124 3.980282 3.509263 3.486241 5.486846 0.000000 3.839665 1.107400 2.176516 2.174925 3.149930 2.842420 2.877881 4.504657 1.781308 0.000000 2.581206 2.212015 1.104191 3.515862 3.468092 2.150582 3.919742 4.698482 2.566391 2.525619 0.000000 2.938103 2.184765 1.111269 2.819770 3.056606 2.143842 3.254091 4.368837 2.510727 3.095293 1.778391 0.000000 4.722990 2.190647 2.898472 1.112688 3.147157 3.489415 2.151788 4.497976 2.466991 3.089853 3.905262 2.736296 0.000000 5.191266 2.195114 3.500907 1.107462 3.367877 3.939438 2.155228 4.640193 2.589024 2.461464 4.367887 3.860004 1.768464 0.000000 4.531774 3.516904 3.993304 2.240247 2.130259 3.479348 1.100397 2.748119 4.388127 3.772041 5.019478 4.280101 2.700146 2.469610 0.000000 2.799122 4.994035 4.253898 4.607031 2.168121 2.828475 3.271947 1.105232 6.014794 5.241064 4.942555 4.452480 4.948515 5.417366 3.520770 0.000000 3.933651 4.951872 4.763358 4.190098 2.175743 3.507361 2.675368 1.103599 6.008386 5.035092 5.600049 5.125600 4.689130 4.682080 2.416444 1.798850 0.000000 2.817745 4.784657 4.309307 4.586421 2.165365 2.849451 3.265942 1.105228 5.884442 4.645636 4.848179 4.910165 5.282598 5.191883 3.529344 1.764105 1.797147 0.000000 C7H10O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:8,4,2,7,3,5,6,1/CRV:4.3,6.3,7.3,8.1/rA:18O1CCCC3C3C3CHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s4s5;s5;s2;s2;s3;s3;s4;s4;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 2.9682414 1.9959680 1.2545967 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= 2346 NPrTT= 11826 LenC2= 2307 LenP2D= 8656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.40D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -347.299807264186 -347.293444082807 0.006363181379 -347.413433521600 -0.119989438793 -347.452434074841 -0.039000553241 -347.492219593909 -0.039785519067 -347.494990506786 -0.002770912877 -347.495387238414 -0.000396731628 -347.495404315226 -0.000017076812 -347.495423999177 -0.000019683951 -347.495424013021 -0.000000013844 -347.495424068065 -0.000000055043 -347.495424073192 -0.000000005128 -347.495424084237 -0.000000011044 -347.495424084389 -0.000000000152 -347.495424084418 -0.000000000029 -347.495424084422 -0.000000000003 -347.495424084 16 3.456882661889e+02 -1.533365200206e+03 4.779907389423e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13746267. IVT= 49954 IEndB= 49954 NGot= 939524096 MDV= 926720368 LenX= 926720368 LenY= 926709927 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= 5050 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= 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13743752. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.68D-15 1.75D-09 XBig12= 1.50D+02 8.46D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.68D-15 1.75D-09 XBig12= 5.11D+01 1.11D+00. 54 vectors produced by pass 2 Test12= 3.68D-15 1.75D-09 XBig12= 1.05D-01 4.34D-02. 54 vectors produced by pass 3 Test12= 3.68D-15 1.75D-09 XBig12= 3.89D-05 9.72D-04. 24 vectors produced by pass 4 Test12= 3.68D-15 1.75D-09 XBig12= 1.30D-09 4.10D-06. 3 vectors produced by pass 5 Test12= 3.68D-15 1.75D-09 XBig12= 4.06D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 243 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.525 9.512 83.381 2.157 0.662 51.265 162.434 54.236 167.514 8.461 4.945 83.566 (Enter /mnt/data/applications/G09/g09/l716.exe) PT360.300S 2017-07-10T15:05:48.000+02:00 -18.74482 -9.97895 -9.92301 -9.91850 -9.91409 -9.90773 -9.90318 -9.88762 -0.93751 -0.76637 -0.70540 -0.66443 -0.61596 -0.54884 -0.53875 -0.44705 -0.42912 -0.40948 -0.39804 -0.38116 -0.36730 -0.35647 -0.34802 -0.33600 -0.32673 -0.30255 -0.29563 -0.29144 -0.22788 -0.19138 -0.08790 0.01784 0.08352 0.09874 0.10819 0.11707 0.12681 0.14144 0.14864 0.16030 0.16269 0.17465 0.17713 0.19087 0.19851 0.20096 0.23128 0.23613 0.25337 0.26921 0.27531 0.28346 0.30428 0.30931 0.33463 0.34090 0.35983 0.37321 0.38533 0.40354 0.41333 0.43232 0.45995 0.46965 0.48120 0.49900 0.52788 0.54136 0.57711 0.62435 0.63539 0.74436 0.78823 0.83331 0.87199 0.87544 0.91643 0.94928 0.95616 0.99548 1.02138 1.06778 1.08288 1.09140 1.11587 1.12778 1.15769 1.24005 1.26977 1.32881 1.38149 1.68247 22.34964 22.55802 22.56302 22.61448 22.63548 22.65321 22.72068 41.55821 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C C C C C C C H H H H H H H H H H -0.219109 -0.414734 -0.486012 -0.436653 0.299091 0.069812 -0.304101 -0.774705 0.213326 0.217255 0.246942 0.226469 0.221872 0.224874 0.220672 0.242520 0.208509 0.243970 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O C C C C C C C -0.219109 0.015847 -0.012601 0.010094 0.299091 0.069812 -0.083428 -0.079705 0.00000 -1.10840658e+00 -1.06517553e+00 -1.13773271e-01 9.05251936e+01 9.51157264e+00 8.33809066e+01 2.15699454e+00 6.61896394e-01 5.12649294e+01 -9.7457 0.0003 0.0007 0.0010 4.0082 12.5435 86.0882 136.6251 193.1864 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 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 86.0596 136.5995 193.1861 282.7983 291.0345 329.7708 401.6809 463.3400 506.0846 593.1128 676.0736 700.4951 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