Gaussian 09 GINC-KIMIK2108 CBGUSER 000000196 EM64L-G09RevD.01 15-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 136.0618 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,1,3,2,4/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:5.3,6.3,8.1,10.1/rA:20OOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s2s4s8;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25046.inp" -scrdir="/scratch/" chk=000000196.chk nprocshared=8 mem=21GB #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 000000196 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 19 10 20 9 10 6 7 11 12 8 13 14 9 15 16 10 17 18 1.3589 0.981 1.3555 0.9811 1.223 1.2245 1.5335 1.5293 1.0973 1.0971 1.5255 1.0973 1.0976 1.5128 1.0958 1.0958 1.5085 1.0955 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 6 6 6 7 7 11 5 5 5 8 8 13 5 5 5 9 9 15 6 6 6 10 10 17 1 1 3 2 2 4 1 2 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 10 10 10 19 20 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 3 7 7 4 8 8 111.8586 111.94 112.4016 109.5047 109.4001 109.2549 109.6006 106.5045 112.4849 109.4247 109.0371 109.7088 109.4866 106.5186 113.224 109.6194 109.3674 107.8251 107.8993 108.8024 111.7664 109.925 109.7962 107.9418 108.3182 109.0272 123.0271 111.4103 125.5527 123.2609 112.9422 123.7849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 20 20 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 5 5 15 15 16 16 6 6 17 17 18 18 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 7 4 8 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 1 3 1 3 1 3 2 4 2 4 2 4 -0.4124 -179.3227 0.4596 179.2391 177.2453 -60.5481 55.5947 55.6168 177.8234 -66.0339 -60.7596 61.4469 177.5897 179.7747 59.3376 -59.8715 -58.4545 -178.8916 61.8994 57.8935 -62.5436 178.2474 -177.0281 -57.1894 62.7466 60.9261 -179.2353 -59.2992 -55.6335 64.2051 -175.8588 176.2982 -2.5789 -62.2504 118.8725 55.1129 -123.7642 -178.5297 0.2424 60.473 -120.755 -57.4429 121.3291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 2951 LenP2D= 10348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.98D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.00373 0.00392 0.00573 0.00652 0.02230 0.02276 0.03563 0.03579 0.03638 0.03698 0.04567 0.04591 0.04823 0.04850 0.05084 0.05270 0.08146 0.08218 0.09286 0.09623 0.12093 0.12120 0.13240 0.13281 0.14522 0.15986 0.21668 0.21830 0.21877 0.21977 0.22632 0.24845 0.25045 0.26720 0.29191 0.29550 0.29952 0.30748 0.31608 0.33909 0.33972 0.33998 0.34031 0.34148 0.34171 0.34215 0.34816 0.39683 0.50575 0.51186 0.53394 0.78630 0.93701 RFO step: Lambda=-1.54577534D-06. 1 2 0.00088340 0.00000092 0.00000124 0.00000111 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2.65539 1.88174 2.65544 1.88169 2.36205 2.36193 2.91566 2.90982 2.09196 2.09158 2.90970 2.09187 2.09162 2.86382 2.09388 2.09259 2.86392 2.09354 2.09291 1.90425 1.90436 1.95076 1.92219 1.92387 1.90695 1.90726 1.85000 1.95078 1.92258 1.92339 1.90724 1.90715 1.84989 1.97356 1.93819 1.94157 1.87995 1.88380 1.84057 1.97337 1.93929 1.94060 1.88104 1.88299 1.84035 2.12531 1.93655 2.22133 2.12523 1.93688 2.22107 -0.00376 3.13742 0.00114 -3.13940 -3.14104 -1.01720 1.01786 1.01896 -3.14039 -1.10533 -1.01628 1.10756 -3.14057 3.12907 1.01337 -1.03093 -1.02216 -3.13786 1.10102 0.99477 -1.12093 3.11796 -3.13434 -1.01655 1.02755 1.01619 3.13397 -1.10511 -1.00072 1.11706 -3.12201 3.10506 -0.03697 -1.02983 2.11132 0.94968 -2.19235 -3.12575 0.01696 1.00708 -2.13340 -0.97232 2.17039 0.00016 0.00010 0.00012 0.00012 0.00047 0.00056 0.00012 0.00013 0.00012 0.00010 0.00015 0.00011 0.00012 0.00029 0.00006 0.00009 0.00025 0.00007 0.00009 0.00007 0.00004 -0.00013 0.00005 0.00004 0.00005 0.00003 -0.00003 -0.00012 0.00004 0.00005 0.00003 0.00004 -0.00003 -0.00009 0.00003 0.00004 0.00004 0.00001 -0.00004 -0.00005 0.00002 0.00003 0.00002 0.00000 -0.00002 0.00009 -0.00014 0.00004 0.00013 -0.00022 0.00009 0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00006 -0.00003 0.00007 -0.00002 0.00005 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00048 0.00011 -0.00071 0.00012 0.00055 0.00064 0.00009 0.00010 0.00007 0.00005 0.00013 0.00011 0.00004 0.00046 0.00009 0.00006 0.00042 0.00009 0.00009 0.00023 0.00040 -0.00016 0.00016 0.00006 0.00006 -0.00014 0.00003 -0.00021 -0.00003 0.00035 -0.00013 -0.00003 0.00006 -0.00019 0.00010 0.00033 -0.00012 0.00005 -0.00017 -0.00011 0.00022 0.00021 -0.00012 -0.00010 -0.00012 0.00006 0.00017 -0.00024 0.00015 0.00005 -0.00022 0.00041 -0.00076 0.00025 -0.00014 0.00024 -0.00009 0.00018 0.00016 -0.00017 0.00010 0.00000 -0.00033 -0.00007 -0.00052 -0.00030 -0.00035 -0.00038 -0.00016 -0.00022 -0.00039 -0.00017 -0.00023 0.00141 0.00134 0.00146 0.00168 0.00160 0.00173 0.00169 0.00162 0.00175 -0.00023 -0.00149 -0.00032 -0.00157 -0.00056 -0.00181 0.00041 -0.00001 0.00028 -0.00013 0.00053 0.00011 0.00078 0.00011 0.00094 0.00011 -0.00001 -0.00001 0.00026 0.00025 0.00023 0.00020 0.00029 0.00017 0.00025 0.00029 0.00007 0.00018 0.00025 0.00012 0.00014 0.00005 -0.00022 -0.00030 0.00013 0.00003 0.00019 0.00009 -0.00013 -0.00027 0.00015 -0.00002 0.00007 0.00019 -0.00012 -0.00010 0.00014 -0.00011 0.00024 -0.00004 -0.00013 -0.00005 -0.00002 0.00002 0.00015 -0.00003 -0.00007 0.00018 -0.00055 0.00037 0.00020 -0.00074 0.00054 0.00055 -0.00008 -0.00028 0.00011 -0.00082 -0.00081 -0.00087 -0.00095 -0.00093 -0.00100 -0.00089 -0.00087 -0.00093 0.00093 0.00059 0.00072 0.00103 0.00068 0.00082 0.00103 0.00068 0.00082 -0.00190 -0.00175 -0.00184 -0.00196 -0.00181 -0.00190 -0.00196 -0.00181 -0.00190 0.00268 0.00201 0.00297 0.00230 0.00292 0.00225 -0.00106 -0.00064 -0.00111 -0.00069 -0.00109 -0.00067 0.00030 0.00021 0.00022 0.00023 0.00054 0.00063 0.00034 0.00036 0.00029 0.00026 0.00042 0.00028 0.00029 0.00075 0.00016 0.00024 0.00067 0.00020 0.00024 0.00029 0.00018 -0.00046 0.00029 0.00009 0.00025 -0.00005 -0.00010 -0.00048 0.00012 0.00033 -0.00006 0.00016 -0.00006 -0.00030 0.00025 0.00022 0.00012 0.00000 -0.00030 -0.00015 0.00020 0.00022 0.00003 -0.00013 -0.00019 0.00025 -0.00038 0.00013 0.00036 -0.00069 0.00033 0.00096 -0.00084 -0.00003 -0.00003 -0.00058 -0.00089 -0.00069 -0.00078 -0.00110 -0.00090 -0.00089 -0.00120 -0.00100 0.00041 0.00029 0.00037 0.00065 0.00052 0.00060 0.00064 0.00051 0.00059 -0.00048 -0.00041 -0.00037 -0.00028 -0.00021 -0.00017 -0.00027 -0.00019 -0.00016 0.00245 0.00052 0.00265 0.00073 0.00236 0.00044 -0.00065 -0.00065 -0.00082 -0.00082 -0.00056 -0.00056 2.65568 1.88195 2.65567 1.88192 2.36259 2.36256 2.91600 2.91018 2.09225 2.09184 2.91012 2.09215 2.09191 2.86457 2.09405 2.09283 2.86459 2.09374 2.09315 1.90453 1.90454 1.95030 1.92249 1.92397 1.90720 1.90722 1.84989 1.95031 1.92270 1.92372 1.90718 1.90732 1.84983 1.97326 1.93843 1.94179 1.88007 1.88380 1.84027 1.97322 1.93949 1.94083 1.88107 1.88286 1.84016 2.12556 1.93617 2.22146 2.12559 1.93619 2.22140 -0.00280 3.13658 0.00111 -3.13943 3.14157 -1.01809 1.01716 1.01818 -3.14148 -1.10623 -1.01717 1.10636 -3.14158 3.12948 1.01366 -1.03056 -1.02152 -3.13734 1.10163 0.99540 -1.12042 3.11855 -3.13483 -1.01696 1.02718 1.01590 3.13377 -1.10528 -1.00099 1.11687 -3.12217 3.10751 -0.03644 -1.02718 2.11205 0.95205 -2.19191 -3.12640 0.01631 1.00625 -2.13422 -0.97288 2.16984 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000562 0.000106 0.003415 0.000884 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.326017e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 19 10 20 9 10 6 7 11 12 8 13 14 9 15 16 10 17 18 1.4052 0.9958 1.4052 0.9957 1.2499 1.2499 1.5429 1.5398 1.107 1.1068 1.5397 1.107 1.1068 1.5155 1.108 1.1073 1.5155 1.1079 1.1075 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 9 10 6 6 6 7 7 11 5 5 5 8 8 13 5 5 5 9 9 15 6 6 6 10 10 17 1 1 3 2 2 4 1 2 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 10 10 10 19 20 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 3 7 7 4 8 8 109.1054 109.1116 111.7704 110.1336 110.2299 109.2603 109.2781 105.997 111.7717 110.1557 110.2019 109.2768 109.2718 105.9911 113.0764 111.0498 111.2437 107.7131 107.9336 105.457 113.0659 111.113 111.1883 107.7756 107.8874 105.444 121.7714 110.956 127.2726 121.7668 110.9749 127.2582 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 19 19 20 20 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 5 5 15 15 16 16 6 6 17 17 18 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 3 7 4 8 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 1 3 1 3 1 3 2 4 2 4 2 -0.2155 179.7611 0.0654 -179.8746 180.0319 -58.2811 58.3189 58.3821 -179.9309 -63.3309 -58.2286 63.4585 -179.9415 179.2823 58.0619 -59.068 -58.5657 -179.7861 63.0841 56.9959 -64.2244 178.6457 -179.5845 -58.2443 58.8744 58.2231 179.5634 -63.3179 -57.3372 64.0031 -178.8782 177.9068 -2.1182 -59.0052 120.9699 54.4128 -125.6122 -179.0924 0.9716 57.7013 -122.2346 -55.7096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:5,6,7,8,9,10,1,3,2,4/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:5.3,6.3,8.1,10.1/rA:20OOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s2s4s8;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.596539 0.000000 2.270225 7.640975 0.000000 7.517065 2.271049 7.159788 0.000000 3.734453 4.930504 2.857110 4.307749 0.000000 4.918437 3.724914 4.377837 2.783913 1.533495 0.000000 2.373997 6.239931 2.436378 5.187685 1.529336 2.545190 0.000000 6.238369 2.388969 5.277641 2.414446 2.543280 1.525547 3.905918 0.000000 1.358859 7.468488 1.223031 6.634870 2.540081 3.902608 1.512793 5.082860 0.000000 7.426136 1.355512 6.704055 1.224545 3.882209 2.511906 5.055139 1.508516 6.378994 0.000000 4.008042 5.042057 2.808285 4.717685 1.097340 2.163206 2.156355 2.752614 2.772687 4.145050 0.000000 4.046533 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2.186744 2.172799 2.791403 2.785871 4.206182 0.000000 4.084455 5.088810 2.810164 4.878136 1.106816 2.187827 2.172881 2.791605 2.773925 4.211152 1.768009 0.000000 5.094982 4.076177 4.858715 2.842468 2.186994 1.106970 2.790945 2.172924 4.204435 2.783227 3.104048 2.552736 0.000000 5.085230 4.080549 4.884099 2.819880 2.187485 1.106838 2.791907 2.172762 4.212702 2.776240 2.551181 3.105040 1.767922 0.000000 2.637472 6.503168 3.161291 5.325471 2.196451 2.802689 1.108035 4.237241 2.132177 5.248628 3.102652 2.554616 2.584304 3.128458 0.000000 2.605325 6.516324 3.185849 5.328228 2.198382 2.813290 1.107350 4.245769 2.134555 5.256879 2.549396 3.103627 3.141784 2.597350 1.762948 0.000000 6.502686 2.628595 5.334900 3.168033 2.804987 2.197057 4.239515 1.107852 5.252799 2.132907 2.587420 3.130465 3.103100 2.553838 4.795198 4.466956 0.000000 6.516029 2.614896 5.320581 3.179371 2.810956 2.197758 4.243586 1.107522 5.253048 2.134125 3.139907 2.594416 2.550380 3.103243 4.463566 4.806095 1.762787 0.000000 0.995773 9.465686 2.392330 8.605911 4.511253 5.805276 3.273901 7.059608 1.970285 8.342679 4.676756 4.681434 5.983797 5.980572 3.546716 3.526558 7.197937 7.207271 0.000000 9.465418 0.995746 8.606943 2.392334 5.805519 4.511399 7.059809 3.274191 8.343018 1.970364 5.982583 5.982565 4.679187 4.679314 7.196768 7.208672 3.541163 3.532861 10.282449 0.000000 4.6627273 0.3682655 0.3442413 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= 116 116 116 117 117 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 2934 LenP2D= 10282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.01D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 116 116 116 116 116 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -534.590128775005 -534.689151534815 -0.099022759810 -534.771363387111 -0.082211852296 -534.203816675818 0.567546711293 -534.859544955432 -0.655728279614 -534.901823293547 -0.042278338115 -534.909326794210 -0.007503500663 -534.909465681623 -0.000138887412 -534.909472350164 -0.000006668542 -534.909583339898 -0.000110989733 -534.909583089571 0.000000250327 -534.909583421913 -0.000000332342 -534.909583420613 0.000000001300 -534.909583427913 -0.000000007300 -534.909583427963 -0.000000000050 -534.909583427964 -0.000000000001 -534.909583427977 -0.000000000014 -534.909583428 17 5.331004166364e+02 -2.268725579785e+03 6.935039617002e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27387303. IVT= 63470 IEndB= 63470 NGot= 2818572288 MDV= 2792151389 LenX= 2792151389 LenY= 2792136548 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.20429304e-02 -8.26071050e-03 2.28888884e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.012535388 -0.028581558 0.000769832 -0.013770697 0.029189200 0.001429540 0.009651822 0.044065048 -0.001286364 -0.010654504 -0.043976258 0.000280599 -0.002036101 0.003643961 -0.000938853 0.006561207 -0.003287559 0.001497567 -0.002225981 0.004501416 -0.000248671 0.000577050 -0.002099994 0.000329538 -0.027828966 -0.016726668 0.001245897 0.026695706 0.013064519 -0.003319872 0.001145308 0.004630327 0.004621513 0.001847909 0.005052915 -0.004084491 -0.001682550 -0.004370100 -0.004362357 -0.001981681 -0.004903430 0.003642782 0.000514972 -0.008096524 -0.003291509 0.000927251 -0.008160915 0.002513495 0.000052909 0.008215544 0.003349356 -0.000949085 0.008403747 -0.002501070 0.010146306 0.006411603 0.000171875 -0.009526261 -0.006975273 0.000181193 0.044065048 0.012192513 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -534.917141422939 -534.917264605896 -0.000123182957 -534.917258629617 0.000005976280 -534.917266001311 -0.000007371694 -534.917439506244 -0.000173504934 -534.917439234024 0.000000272220 -534.917439627648 -0.000000393623 -534.917439622863 0.000000004785 -534.917439642680 -0.000000019817 -534.917439642807 -0.000000000127 -534.917439642813 -0.000000000006 -534.917439642816 -0.000000000003 -534.917439643 12 5.325019360931e+02 -2.253413956047e+03 6.862157793038e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27385994. IVT= 63470 IEndB= 63470 NGot= 2818572288 MDV= 2792151389 LenX= 2792151389 LenY= 2792136548 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= 7260 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813699 -18.813682 -18.772143 -18.772140 -10.042871 -10.042861 -9.923322 -9.923311 -9.906897 -9.906813 -1.020236 -1.020214 -0.940383 -0.940367 -0.749634 -0.712256 -0.645549 -0.581667 -0.536717 -0.524981 -0.452317 -0.450723 -0.444345 -0.429310 -0.417612 -0.413064 -0.389586 -0.366135 -0.356550 -0.349332 -0.337782 -0.322121 -0.316506 -0.311599 -0.296353 -0.280587 -0.279476 -0.238259 -0.237799 -0.055512 -0.054974 0.032521 0.037264 0.072050 0.085139 0.111491 0.122690 0.133951 0.138048 0.147566 0.169020 0.169773 0.172195 0.191300 0.198810 0.203940 0.205277 0.230792 0.243473 0.258053 0.263765 0.277205 0.294083 0.297996 0.315748 0.349171 0.355619 0.372541 0.385635 0.402828 0.421599 0.433620 0.435315 0.444570 0.487163 0.489621 0.499654 0.555111 0.600408 0.609690 0.631952 0.645156 0.652095 0.673643 0.748023 0.760976 0.797352 0.800537 0.802316 0.850419 0.855273 0.877493 0.896860 0.904707 0.953423 0.973533 1.006828 1.008397 1.038844 1.093265 1.111810 1.115558 1.156427 1.219708 1.345334 1.460168 1.559183 1.562205 1.658774 1.690084 22.353416 22.414813 22.527201 22.596518 22.654916 22.663613 41.446167 41.450742 41.514524 41.520550 29.116180 29.116188 29.117225 29.117222 15.957370 15.958398 15.955874 15.955889 15.958815 15.957243 2.510823 2.511126 2.858077 2.857951 1.394629 1.511113 1.612794 1.773298 1.892495 1.382035 1.527712 0.939729 1.780494 1.173309 2.231133 2.271767 1.459704 1.453286 1.544983 2.101276 2.172472 1.294590 1.710982 1.326842 1.119218 2.407568 2.348416 2.432584 2.440158 2.254465 2.279942 1.569717 1.549377 1.148216 1.160476 0.947647 1.172696 2.716318 1.297480 2.316453 1.399520 1.538794 1.506152 1.634482 1.371842 1.407218 1.452701 1.717620 1.241094 1.626288 1.116181 1.086305 2.125732 1.244549 1.665132 1.331178 1.459442 2.101475 2.254040 1.269530 1.869246 2.816679 2.435987 1.136574 3.083674 2.887041 3.412649 2.016871 2.545274 2.685129 2.711162 2.221368 2.640413 2.171970 2.596150 2.987085 2.584001 2.735737 2.647982 2.641775 3.013489 2.805175 3.024132 3.026294 2.931820 3.082174 2.776788 2.539916 2.681213 2.599181 2.515670 2.598319 2.792829 2.671663 2.863375 3.003520 4.827102 4.702664 5.159869 5.164433 57.406113 57.402379 57.411376 57.402450 57.385796 57.371731 105.854684 105.854791 105.843656 105.842714 5.325019360931D+02 PT425.800S 2017-04-15T02:00:34.000+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 O O O O C C C C C C H H H H H H H H H H -0.396023 -0.392735 -0.217556 -0.220146 -0.365459 -0.359522 -0.492838 -0.498936 0.157743 0.159868 0.212281 0.217715 0.216916 0.215668 0.251300 0.250360 0.251003 0.252690 0.378290 0.379381 0.00000 -10.04286 -9.92332 -9.92331 -9.90690 -9.90681 -1.02024 -1.02021 -0.94038 -0.94037 -0.74963 -0.71226 -0.64555 -0.58167 -0.53672 -0.52498 -0.45232 -0.45072 -0.44434 -0.42931 -0.41761 -0.41306 -0.38959 -0.36613 -0.35655 -0.34933 -0.33778 -0.32212 -0.31651 -0.31160 -0.29635 -0.28059 -0.27948 -0.23826 -0.23780 -0.05551 -0.05497 0.03252 0.03726 0.07205 0.08514 0.11149 0.12269 0.13395 0.13805 0.14757 0.16902 0.16977 0.17219 0.19130 0.19881 0.20394 0.20528 0.23079 0.24347 0.25805 0.26376 0.27720 0.29408 0.29800 0.31575 0.34917 0.35562 0.37254 0.38563 0.40283 0.42160 0.43362 0.43532 0.44457 0.48716 0.48962 0.49965 0.55511 0.60041 0.60969 0.63195 0.64516 0.65210 0.67364 0.74802 0.76098 0.79735 0.80054 0.80232 0.85042 0.85527 0.87749 0.89686 0.90471 0.95342 0.97353 1.00683 1.00840 1.03884 1.09327 1.11181 1.11556 1.15643 1.21971 1.34533 1.46017 1.55918 1.56220 1.65877 1.69008 22.35342 22.41481 22.52720 22.59652 22.65492 22.66361 41.44617 41.45074 41.51452 41.52055 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81370 -18.81368 -18.77214 -18.77214 -10.04287 -10.04286 -9.92332 -9.92331 -9.90690 -9.90681 -1.02024 -1.02021 -0.94038 -0.94037 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19 H 1S 2S 20 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13238 0.85936 0.95503 0.89025 0.99226 1.18266 1.26694 0.20553 0.41362 0.51780 1.13238 0.85936 0.95502 0.89025 0.99217 1.18273 1.26699 0.20545 0.41369 0.51782 1.13255 0.85916 0.97812 0.85280 1.30215 1.05956 1.01234 0.44191 0.21858 0.37434 1.13255 0.85916 0.97811 0.85278 1.30225 1.05958 1.01228 0.44193 0.21856 0.37425 1.17427 0.81427 0.72270 0.62157 0.84753 0.88329 0.93300 0.04536 0.10574 0.21119 1.17427 0.81427 0.72271 0.62152 0.84754 0.88329 0.93303 0.04533 0.10568 0.21123 1.17423 0.81419 0.72675 0.63689 0.84813 0.90526 0.93711 0.06607 0.14834 0.22931 1.17423 0.81419 0.72675 0.63688 0.84811 0.90527 0.93711 0.06612 0.14836 0.22932 1.17472 0.81393 0.81126 0.24453 0.87178 0.83815 0.69956 0.10759 0.07363 0.18951 1.17472 0.81393 0.81125 0.24452 0.87172 0.83816 0.69963 0.10757 0.07371 0.18949 0.51204 0.27348 0.51184 0.27137 0.51198 0.27303 0.51191 0.27179 0.50535 0.24038 0.50566 0.23948 0.50543 0.24018 0.50558 0.23963 0.47323 0.14996 0.47324 0.14995 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C H H H H H H H H H H -0.415841 -0.415857 -0.231510 -0.231449 -0.358926 -0.358866 -0.486292 -0.486365 0.175336 0.175302 0.214476 0.216787 0.214986 0.216296 0.254270 0.254857 0.254393 0.254791 0.376804 0.376809 0.00000 -2.43073714e-04 -2.96102181e-04 9.79257572e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0006 -0.0008 0.0249 0.0249 -50.6614 -70.1732 -57.2181 -8.2392 -0.0261 -0.0763 8.6895 -10.8223 2.1328 -8.2392 -0.0261 -0.0763 0.8087 -0.4721 1.5388 0.3361 -0.0785 0.8297 0.3214 -0.1255 0.7080 0.6090 -2165.1591 -319.6746 -77.8522 -62.9708 1.7891 -4.2625 -1.7959 -2.8335 -0.6564 -747.3686 -533.7517 -58.3052 -1.5720 -1.2994 4.5266 0 -534.9174396 6.301E-9 1.344E-4 6.4604594,-8.046131,1.5856717,-6.1256745,-0.0194121,-0.0567583 C01 [X(C6H10O4)] -0.0002431 -0.0002961 0.0097926 @ -0.000028266 -0.000164785 -0.000085487 0.000096865 0.000202894 0.000014004 0.000060356 0.000465304 -0.000071241 -0.000082249 -0.000558942 -0.000015250 -0.000018197 0.000157782 0.000015382 0.000054651 -0.000162632 0.000018583 -0.000182456 -0.000223102 -0.000144921 0.000128902 0.000248290 0.000021107 0.000067606 -0.000090134 0.000251401 -0.000066309 0.000157465 -0.000015643 0.000013752 0.000104744 0.000070080 0.000014657 0.000066491 -0.000077210 -0.000025556 -0.000070366 -0.000083272 -0.000013933 -0.000098053 0.000076090 -0.000003008 -0.000079985 -0.000010258 0.000011669 -0.000067330 0.000056415 -0.000010494 0.000063975 0.000038961 -0.000013847 0.000068409 -0.000056931 0.000108958 0.000021825 0.000001989 -0.000113102 -0.000041849 -0.000003802 136.0618 AuxInfo=1/0/N:5,6,7,8,9,10,1,3,2,4/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:5.3,6.3,8.1,10.1/rA:20OOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s2s4s8;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000000196 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.0618 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,1,3,2,4/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:5.3,6.3,8.1,10.1/rA:20OOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s2s4s8;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31866.inp" -scrdir="/scratch/" chk=000000196-Freq.chk nprocshared=8 mem=31GB #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 000000196 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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| 0.000559 0.000136 0.206680 0.035122 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.005931e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 499.7787902764 120 280 120 39 39 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:5,6,7,8,9,10,1,3,2,4/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:5.3,6.3,8.1,10.1/rA:20OOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s2s4s8;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.686059 0.000000 2.320871 7.699151 0.000000 7.697911 2.320790 7.338730 0.000000 3.783735 4.959663 2.907104 4.434872 0.000000 4.959263 3.784087 4.435380 2.906314 1.542899 0.000000 2.407152 6.294920 2.480594 5.335393 1.539811 2.552225 0.000000 6.294475 2.407495 5.336153 2.480434 2.552192 1.539748 3.922861 0.000000 1.405170 7.508304 1.249943 6.781079 2.548914 3.913401 1.515469 5.100880 0.000000 7.507736 1.405201 6.781702 1.249877 3.913347 2.548750 5.100778 1.515523 6.421953 0.000000 4.071427 5.092394 2.854120 4.864205 1.107015 2.186744 2.172799 2.791403 2.785871 4.206182 0.000000 4.084455 5.088811 2.810164 4.878137 1.106817 2.187828 2.172881 2.791605 2.773925 4.211152 1.768010 0.000000 5.094982 4.076177 4.858716 2.842468 2.186994 1.106970 2.790945 2.172924 4.204436 2.783227 3.104048 2.552736 0.000000 5.085231 4.080549 4.884100 2.819880 2.187485 1.106837 2.791908 2.172762 4.212702 2.776240 2.551181 3.105040 1.767921 0.000000 2.637472 6.503168 3.161291 5.325472 2.196451 2.802689 1.108035 4.237240 2.132177 5.248628 3.102652 2.554615 2.584305 3.128458 0.000000 2.605325 6.516325 3.185849 5.328229 2.198382 2.813290 1.107349 4.245769 2.134555 5.256880 2.549396 3.103627 3.141784 2.597350 1.762948 0.000000 6.502686 2.628596 5.334900 3.168033 2.804986 2.197056 4.239515 1.107853 5.252800 2.132908 2.587420 3.130465 3.103100 2.553838 4.795198 4.466956 0.000000 6.516029 2.614896 5.320581 3.179370 2.810957 2.197758 4.243586 1.107521 5.253049 2.134124 3.139907 2.594416 2.550380 3.103243 4.463566 4.806095 1.762787 0.000000 0.995772 9.465686 2.392330 8.605911 4.511253 5.805277 3.273901 7.059607 1.970284 8.342679 4.676756 4.681433 5.983797 5.980572 3.546716 3.526557 7.197936 7.207271 0.000000 9.465418 0.995745 8.606943 2.392333 5.805518 4.511398 7.059809 3.274191 8.343018 1.970364 5.982583 5.982565 4.679186 4.679313 7.196768 7.208672 3.541163 3.532860 10.282448 0.000000 C6H10O4 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 0 136.0618 AuxInfo=1/0/N:5,6,7,8,9,10,1,3,2,4/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:5.3,6.3,8.1,10.1/rA:20OOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s2s4s8;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 4.6627281 0.3682654 0.3442412 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= 3240 NPrTT= 16530 LenC2= 2934 LenP2D= 10282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.01D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 116 116 116 116 116 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -534.602653195749 -534.695775517529 -0.093122321780 -534.758023124497 -0.062247606968 -534.207702269404 0.550320855093 -534.874511038454 -0.666808769050 -534.904719171872 -0.030208133418 -534.917022283679 -0.012303111807 -534.917252301606 -0.000230017927 -534.917262059942 -0.000009758336 -534.917442258405 -0.000180198463 -534.917442191087 0.000000067319 -534.917442314558 -0.000000123471 -534.917442343688 -0.000000029131 -534.917442350507 -0.000000006818 -534.917442350722 -0.000000000215 -534.917442350728 -0.000000000007 -534.917442350724 0.000000000005 -534.917442351 17 5.325019316648e+02 -2.253413931266e+03 6.862157669744e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27386194. IVT= 63670 IEndB= 63670 NGot= 4160749568 MDV= 4134328469 LenX= 4134328469 LenY= 4134313628 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 4160749244 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27377027. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.01D-15 1.59D-09 XBig12= 1.23D+02 5.33D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.01D-15 1.59D-09 XBig12= 7.78D+01 1.69D+00. 60 vectors produced by pass 2 Test12= 5.01D-15 1.59D-09 XBig12= 2.66D-01 7.82D-02. 60 vectors produced by pass 3 Test12= 5.01D-15 1.59D-09 XBig12= 3.23D-04 2.49D-03. 33 vectors produced by pass 4 Test12= 5.01D-15 1.59D-09 XBig12= 3.34D-08 2.80D-05. 6 vectors produced by pass 5 Test12= 5.01D-15 1.59D-09 XBig12= 1.93D-12 2.37D-07. 1 vectors produced by pass 6 Test12= 5.01D-15 1.59D-09 XBig12= 3.18D-16 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 280 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.606 -1.282 77.744 -0.178 -0.010 51.088 124.602 -4.446 169.481 -0.390 0.215 83.229 (Enter /mnt/data/applications/G09/g09/l716.exe) PT318.200S 2017-04-15T02:01:40.000+02:00 -18.81370 -18.81368 -18.77214 -18.77214 -10.04287 -10.04286 -9.92332 -9.92331 -9.90690 -9.90681 -1.02024 -1.02021 -0.94038 -0.94037 -0.74963 -0.71226 -0.64555 -0.58167 -0.53672 -0.52498 -0.45232 -0.45072 -0.44434 -0.42931 -0.41761 -0.41306 -0.38959 -0.36614 -0.35655 -0.34933 -0.33778 -0.32212 -0.31651 -0.31160 -0.29635 -0.28059 -0.27948 -0.23826 -0.23780 -0.05551 -0.05497 0.03252 0.03726 0.07205 0.08514 0.11149 0.12269 0.13395 0.13805 0.14757 0.16902 0.16977 0.17219 0.19130 0.19881 0.20394 0.20528 0.23079 0.24347 0.25805 0.26377 0.27720 0.29408 0.29800 0.31575 0.34917 0.35562 0.37254 0.38563 0.40283 0.42160 0.43362 0.43531 0.44457 0.48716 0.48962 0.49965 0.55511 0.60041 0.60969 0.63195 0.64516 0.65210 0.67364 0.74802 0.76098 0.79735 0.80054 0.80231 0.85042 0.85527 0.87749 0.89686 0.90471 0.95342 0.97353 1.00683 1.00840 1.03884 1.09326 1.11181 1.11556 1.15643 1.21971 1.34533 1.46017 1.55918 1.56221 1.65878 1.69009 22.35342 22.41481 22.52720 22.59652 22.65491 22.66361 41.44617 41.45074 41.51452 41.52055 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 O O O O C C C C C C H H H H H H H H H H -0.415841 -0.415856 -0.231509 -0.231448 -0.358935 -0.358875 -0.486293 -0.486367 0.175335 0.175301 0.214479 0.216789 0.214989 0.216299 0.254272 0.254858 0.254395 0.254793 0.376805 0.376810 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O C C C C C C -0.039036 -0.039046 -0.231509 -0.231448 0.072333 0.072413 0.022837 0.022821 0.175335 0.175301 0.00000 2.21876143e-04 2.04125382e-04 9.79626386e-03 9.96058760e+01 -1.28181599e+00 7.77444302e+01 -1.78117973e-01 -9.55795192e-03 5.10883585e+01 -15.3840 -6.3992 -0.0008 -0.0008 0.0000 5.0430 7.6693 35.4775 42.7636 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 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 -6.5647 35.1032 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