Gaussian 09 GINC-KIMIK2033 CBGUSER 000164938 EM64L-G09RevD.01 11-Sep-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 138.0578 0 1 AuxInfo=1/0/N:7,10,6,9,8,5,4,3,1,2/CRV:4.3,5.3,7.1,8.1/rA:19OOO1O1NCCC3C3CHHHHHHHHH/rB:;;;s2;s1;s6;s1s3s5;s2s4;s9;s6;s6;s7;s7;s7;s5;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-806.inp" -scrdir="/scratch/" chk=000164938.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 000164938 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 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 (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 1 2 2 3 4 5 5 6 6 6 7 7 7 9 10 10 10 6 8 5 9 8 9 8 16 7 11 12 13 14 15 10 17 18 19 1.432 1.3661 1.4051 1.3646 1.2269 1.2238 1.3679 1.0138 1.5139 1.0957 1.0957 1.0937 1.0949 1.095 1.4988 1.0929 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 2 2 8 1 1 1 7 7 11 6 6 6 13 13 14 1 1 3 2 2 4 9 9 9 17 17 18 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 8 9 8 16 16 7 11 12 11 12 12 13 14 15 14 15 15 3 5 5 4 10 10 17 18 19 18 19 19 115.8366 112.2085 115.8994 118.5417 125.4907 109.0049 109.4493 109.454 109.7455 109.7461 109.4265 110.9527 110.6081 110.607 108.8457 108.8427 106.8707 124.6588 109.8435 125.4976 126.5041 109.4615 124.0342 109.8446 109.8358 109.3593 110.6511 108.5356 108.5802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 9 9 5 5 2 2 16 16 1 1 1 11 11 11 12 12 12 2 2 2 4 4 4 1 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 6 6 6 8 8 5 5 9 9 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 7 11 12 3 5 8 16 4 10 1 3 1 3 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 179.9966 -59.9658 59.9554 -0.0012 179.8986 -179.9972 2.8411 -0.1403 179.9973 -176.6626 3.2361 0.2748 -179.8264 179.9993 -59.1014 59.1046 60.1448 -178.9559 -60.7499 -60.14 60.7593 178.9652 -60.6446 61.2783 -179.6585 119.4888 -118.5882 0.4749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 114 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2823 LenP2D= 9786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.77D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00582 0.00782 0.01109 0.01213 0.01269 0.01872 0.02101 0.02126 0.02164 0.05288 0.05485 0.05649 0.05833 0.06917 0.07267 0.07470 0.10943 0.13558 0.14703 0.15752 0.16000 0.16001 0.16008 0.16027 0.16348 0.19623 0.21989 0.22113 0.24711 0.25000 0.25221 0.26365 0.28268 0.31149 0.33070 0.33922 0.34161 0.34247 0.34350 0.34378 0.34458 0.34477 0.35230 0.38993 0.45197 0.46442 0.47817 0.50902 0.52026 0.80821 0.94237 RFO step: Lambda=-1.52903275D-06. 1 2 3 0.00166539 0.00000376 0.00000000 0.00000258 0.00000135 0.00000135 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 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 2.82073 2.65985 2.71727 2.68563 2.36262 2.36080 2.60915 1.93765 2.88187 2.08815 2.08832 2.08868 2.08462 2.08461 2.84592 2.08484 2.08506 2.07678 2.00188 1.95075 2.03642 2.01898 2.22738 1.85899 1.89352 1.89336 1.96360 1.96335 1.88872 1.91356 1.93633 1.93601 1.89134 1.89133 1.89411 2.19891 1.85876 2.22552 2.12126 1.90765 2.25427 1.92694 1.92662 1.90398 1.87468 1.91618 1.91535 -3.13764 -1.01987 1.02815 0.01119 -3.12940 3.12206 0.00881 -0.00353 3.13992 -3.12536 0.01726 -0.01602 3.12660 3.14135 -1.05345 1.05317 1.06888 -3.12592 -1.01929 -1.06971 1.01868 3.12530 -1.02702 1.04312 -3.13416 2.11661 -2.09643 0.00947 0.00014 0.00013 -0.00001 0.00031 0.00013 -0.00073 -0.00002 0.00000 0.00005 0.00002 0.00001 0.00000 0.00011 0.00011 0.00015 0.00004 0.00003 0.00010 -0.00005 -0.00001 -0.00001 0.00006 -0.00006 -0.00008 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00003 0.00005 0.00006 0.00000 -0.00001 -0.00007 0.00008 -0.00020 0.00011 0.00002 -0.00021 0.00018 0.00007 0.00002 -0.00003 0.00000 -0.00004 -0.00002 0.00000 -0.00002 0.00002 -0.00007 0.00002 -0.00001 -0.00001 0.00006 -0.00001 -0.00007 0.00003 -0.00007 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00007 0.00003 -0.00006 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00004 0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00009 0.00021 0.00008 0.00004 -0.00001 0.00001 -0.00019 0.00012 -0.00015 0.00016 -0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00001 0.00082 0.00050 0.00006 0.00108 -0.00005 -0.00108 -0.00034 -0.00007 0.00001 -0.00008 -0.00011 -0.00006 0.00024 0.00024 0.00025 0.00007 0.00004 0.00020 -0.00064 -0.00026 -0.00012 0.00031 -0.00020 -0.00059 -0.00033 -0.00023 0.00016 0.00018 0.00074 0.00004 0.00027 0.00031 -0.00002 -0.00001 -0.00062 0.00016 -0.00059 0.00042 0.00012 -0.00097 0.00086 0.00050 0.00011 -0.00008 0.00033 -0.00049 -0.00038 0.00040 0.00007 0.00065 -0.00261 -0.00086 -0.00118 -0.00089 0.00435 -0.00183 -0.00166 0.00013 -0.00198 -0.00019 0.00002 0.00019 -0.00020 0.00070 0.00087 0.00048 -0.00053 -0.00035 -0.00075 0.00350 0.00430 0.00385 -0.00329 -0.00250 -0.00295 0.00080 0.00049 0.00006 0.00106 -0.00003 -0.00104 -0.00031 -0.00006 0.00002 -0.00007 -0.00010 -0.00005 0.00024 0.00024 0.00025 0.00007 0.00005 0.00021 -0.00062 -0.00024 -0.00011 0.00031 -0.00020 -0.00059 -0.00032 -0.00021 0.00017 0.00018 0.00071 0.00002 0.00026 0.00031 -0.00001 0.00000 -0.00060 0.00017 -0.00061 0.00044 0.00011 -0.00097 0.00085 0.00049 0.00011 -0.00010 0.00032 -0.00047 -0.00036 0.00040 0.00008 0.00063 -0.00270 -0.00065 -0.00110 -0.00085 0.00434 -0.00182 -0.00185 0.00024 -0.00212 -0.00003 0.00001 0.00018 -0.00019 0.00068 0.00085 0.00047 -0.00052 -0.00035 -0.00072 0.00350 0.00427 0.00383 -0.00327 -0.00250 -0.00294 2.82153 2.66034 2.71734 2.68669 2.36259 2.35976 2.60884 1.93759 2.88189 2.08809 2.08823 2.08862 2.08487 2.08486 2.84617 2.08492 2.08511 2.07699 2.00125 1.95051 2.03631 2.01928 2.22718 1.85840 1.89320 1.89315 1.96376 1.96353 1.88943 1.91358 1.93660 1.93632 1.89133 1.89133 1.89352 2.19908 1.85815 2.22596 2.12137 1.90669 2.25512 1.92743 1.92673 1.90388 1.87500 1.91572 1.91499 -3.13724 -1.01978 1.02878 0.00849 -3.13005 3.12096 0.00796 0.00080 3.13810 -3.12721 0.01750 -0.01814 3.12657 3.14136 -1.05328 1.05298 1.06956 -3.12507 -1.01881 -1.07023 1.01832 3.12458 -1.02352 1.04739 -3.13033 2.11334 -2.09893 0.00654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000727 0.000112 0.005932 0.001666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.870647e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 4 5 5 6 6 6 7 7 7 9 10 10 10 6 8 5 9 8 9 8 16 7 11 12 13 14 15 10 17 18 19 1.4927 1.4075 1.4379 1.4212 1.2502 1.2493 1.3807 1.0254 1.525 1.105 1.1051 1.1053 1.1031 1.1031 1.506 1.1033 1.1034 1.099 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0007|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 2 2 8 1 1 1 7 7 11 6 6 6 13 13 14 1 1 3 2 2 4 9 9 9 17 17 18 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 8 9 8 16 16 7 11 12 11 12 12 13 14 15 14 15 15 3 5 5 4 10 10 17 18 19 18 19 19 114.6991 111.7699 116.6784 115.6788 127.6195 106.512 108.4907 108.4816 112.5057 112.4917 108.2159 109.6389 110.9437 110.9252 108.3658 108.3652 108.5248 125.9881 106.499 127.5129 121.5392 109.3004 129.1603 110.4054 110.3871 109.0901 107.4114 109.7892 109.7412 -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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 8 8 8 6 6 9 9 5 5 2 2 16 16 1 1 1 11 11 11 12 12 12 2 2 2 4 4 1 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 6 6 6 8 8 5 5 9 9 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 7 11 12 3 5 8 16 4 10 1 3 1 3 13 14 15 13 14 15 13 14 15 17 18 19 17 18 -179.7734 -58.434 58.9088 0.6412 -179.3012 178.8811 0.5049 -0.2024 179.9039 -179.07 0.9888 -0.9177 179.1411 179.9858 -60.3584 60.3425 61.2425 -179.1018 -58.4009 -61.2899 58.3658 179.0667 -58.8439 59.7665 -179.574 121.273 -120.1166 -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 = 0.0001|-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|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0578 AuxInfo=1/0/N:7,10,6,9,8,5,4,3,1,2/CRV:4.3,5.3,7.1,8.1/rA:19OOO1O1NCCC3C3CHHHHHHHHH/rB:;;;s2;s1;s6;s1s3s5;s2s4;s9;s6;s6;s7;s7;s7;s5;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.531575 0.000000 2.297368 2.707882 0.000000 4.694251 2.312343 4.795353 0.000000 2.237467 1.405133 2.307748 2.642865 0.000000 1.431964 4.716886 2.702404 6.103088 3.557828 0.000000 2.398810 5.927330 4.192220 6.944357 4.626161 1.513889 0.000000 1.366111 2.350498 1.226905 4.009406 1.367948 2.371044 3.665042 0.000000 4.532890 1.364622 4.060249 1.223830 2.299156 5.846080 6.908727 3.544331 0.000000 5.835885 2.339079 4.899491 2.407737 3.619706 7.055248 8.233504 4.689418 1.498753 0.000000 2.072697 4.896045 2.676936 6.467214 3.899077 1.095739 2.147871 2.651439 6.092853 7.194436 0.000000 2.072717 4.923768 2.676832 6.472080 3.900132 1.095688 2.147841 2.651414 6.114337 7.232515 1.788799 0.000000 3.356314 6.834528 4.820440 7.990733 5.591802 2.161498 1.093656 4.509543 7.888705 9.164264 2.496880 2.496833 0.000000 2.655988 6.082738 4.619808 6.867383 4.734362 2.158118 1.094893 3.950544 6.953065 8.330879 3.062315 2.496325 1.780019 0.000000 2.656044 6.060757 4.619910 6.862946 4.733575 2.158189 1.095005 3.950620 6.934563 8.298457 2.496322 3.062368 1.780077 1.758893 0.000000 2.463515 2.088902 3.232886 2.269231 1.013816 3.892357 4.675448 2.123542 2.434613 3.914282 4.356198 4.356155 5.722968 4.642347 4.642462 0.000000 6.060733 2.611211 4.881369 3.104601 3.927197 7.192185 8.441945 4.841743 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6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 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 N 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 1.13224 0.85946 0.94269 0.86211 0.98281 1.19406 1.29667 0.13777 0.38692 0.47139 1.13252 0.85901 0.97374 0.89206 0.91999 1.16580 1.30366 0.11472 0.32556 0.44543 1.13248 0.85923 0.97406 0.83492 1.29677 1.04281 1.06454 0.43690 0.21380 0.39149 1.13250 0.85919 0.97672 0.84144 1.30631 1.06718 1.02081 0.45828 0.20115 0.37724 1.15909 0.83119 0.83538 0.66874 0.84132 0.97506 1.28029 0.07525 0.15053 0.47872 1.17434 0.81427 0.75047 0.57230 0.71605 0.90974 0.98977 0.00792 0.09298 0.19890 1.17418 0.81434 0.72718 0.67235 0.89969 0.89896 0.93933 0.16339 0.16293 0.22956 1.17437 0.81445 0.80081 0.08209 0.84548 0.87034 0.81224 0.06991 0.08637 0.14886 1.17454 0.81406 0.81591 0.17780 0.85770 0.87900 0.74585 0.03333 0.06592 0.15387 1.17412 0.81432 0.72898 0.70525 0.88492 0.93382 0.94936 0.15947 0.18966 0.21136 0.51765 0.25506 0.51765 0.25486 0.51126 0.27144 0.51262 0.25786 0.51259 0.25811 0.47619 0.15577 0.50665 0.23605 0.50670 0.23665 0.50646 0.24162 0.1805 0.5894 0.1748 0.6407 -41.9355 -68.3132 -57.0935 7.6102 -0.2833 0.0089 13.8452 -12.5324 -1.3128 7.6102 -0.2833 0.0089 -7.3731 5.1817 -0.3136 1.7107 -26.3864 1.1273 -5.3285 -2.0406 0.1683 -0.5249 -2265.1185 -356.9379 -69.9179 26.0042 -2.3639 1.7779 0.0379 -0.4828 -0.0828 -526.0183 -433.0461 -62.1444 0.9424 -0.0243 -6.5920 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0578 AuxInfo=1/0/N:7,10,6,9,8,5,4,3,1,2/CRV:4.3,5.3,7.1,8.1/rA:19OOO1O1NCCC3C3CHHHHHHHHH/rB:;;;s2;s1;s6;s1s3s5;s2s4;s9;s6;s6;s7;s7;s7;s5;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.581249 0.000000 2.369045 2.803062 0.000000 4.617709 2.331918 4.856361 0.000000 2.234125 1.437920 2.360461 2.621952 0.000000 1.492667 4.831554 2.787309 6.095245 3.613116 0.000000 2.418199 5.998605 4.277276 6.850095 4.640312 1.525020 0.000000 1.407530 2.399315 1.250245 4.002352 1.380703 2.442332 3.719390 0.000000 4.590551 1.421174 4.207091 1.249280 2.367100 5.976920 6.972742 3.633412 0.000000 5.915167 2.388006 5.062734 2.490966 3.689575 7.214561 8.328409 4.787166 1.505994 0.000000 2.120213 5.007375 2.720348 6.463764 3.941282 1.105003 2.199270 2.690993 6.226184 7.364373 0.000000 2.120162 5.011167 2.734122 6.465394 3.935864 1.105092 2.199165 2.694411 6.230783 7.373443 1.790449 0.000000 3.390731 6.930732 4.917046 7.919594 5.623765 2.163409 1.105279 4.575543 7.980411 9.293308 2.546205 2.546349 0.000000 2.672722 6.129575 4.703518 6.751909 4.739913 2.178365 1.103136 4.004136 6.988419 8.386931 3.113382 2.546735 1.790780 0.000000 2.672309 6.126048 4.695285 6.749813 4.743947 2.178127 1.103130 4.001466 6.983837 8.378509 2.546828 3.113167 1.790768 1.790827 0.000000 2.465669 2.096842 3.303814 2.172154 1.025358 3.955591 4.685051 2.164727 2.441620 3.927887 4.410624 4.405447 5.748754 4.644307 4.648679 0.000000 6.144784 2.646617 5.047444 3.198049 3.993735 7.355591 8.545749 4.938087 2.154943 1.103252 7.550898 7.348655 9.464690 8.559497 8.733371 4.372282 0.000000 6.139731 2.653635 5.047972 3.192473 3.999500 7.351291 8.536932 4.937735 2.154797 1.103366 7.334963 7.560164 9.456445 8.733165 8.538493 4.371786 1.778506 0.000000 6.722866 3.334148 6.090195 2.655271 4.493138 8.090122 9.107622 5.702169 2.135037 1.098987 8.286503 8.293785 10.113447 9.102235 9.095123 4.524786 1.801644 1.801206 0.000000 3.8200040 0.5101607 0.4539667 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= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2814 LenP2D= 9714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 5.12D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 19 MxSgA2= 19. 1 Closed 1 0 1 -550.566112560695 -550.328509292313 0.237603268382 -550.786193933065 -0.457684640752 -550.865609456732 -0.079415523667 -550.873710751292 -0.008101294560 -550.877445679881 -0.003734928589 -550.877894919914 -0.000449240034 -550.877926572879 -0.000031652965 -550.877930749981 -0.000004177102 -550.877929926170 0.000000823812 -550.877929577733 0.000000348436 -550.877930032968 -0.000000455235 -550.877930047865 -0.000000014896 -550.877930052312 -0.000000004447 -550.877930053661 -0.000000001349 -550.877930053740 -0.000000000079 -550.877930053748 -0.000000000008 -550.877930054 17 5.492118550892e+02 -2.365495503279e+03 7.286007437039e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25669812. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.10046678e-02 2.31874609e-01 6.87539389e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.009171376 0.034955259 0.000111484 0.011305086 -0.015047658 -0.000039578 0.002208078 -0.040870998 -0.000195889 0.015233710 0.041688591 -0.001573720 0.017426795 0.012083921 -0.000579243 0.025993058 -0.010128661 -0.000123337 -0.004790065 0.009348985 0.000111462 -0.009124578 0.004359564 0.000341404 -0.042980252 -0.019886871 0.001258998 -0.003712101 -0.000845517 -0.000122967 -0.001043981 -0.007239266 0.003107120 -0.000803795 -0.007202395 -0.003308270 0.005166416 -0.003685584 0.000035922 0.001116088 0.003024147 -0.005899296 0.000924688 0.002828204 0.005929555 -0.004979735 0.008724899 0.000286256 -0.000495448 -0.008009395 -0.002174726 -0.000522401 -0.007759839 0.002898062 -0.001750189 0.003662614 -0.000063234 0.042980252 0.012923245 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -550.888639806941 -550.888892338932 -0.000252531991 -550.888849920476 0.000042418456 -550.888900142997 -0.000050222521 -550.888901921653 -0.000001778656 -550.888883011082 0.000018910572 -550.888882800724 0.000000210357 -550.888883089930 -0.000000289206 -550.888883106856 -0.000000016925 -550.888883111015 -0.000000004159 -550.888883112087 -0.000000001073 -550.888883112138 -0.000000000051 -550.888883112151 -0.000000000013 -550.888883112141 0.000000000010 -550.888883112 14 5.485226529566e+02 -2.346800631510e+03 7.198542137840e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25668144. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 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 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 -18.866657 -18.802354 -18.792212 -18.751962 -14.084944 -10.057464 -10.054921 -9.958160 -9.929813 -9.896713 -1.067825 -1.009314 -0.974730 -0.930595 -0.824568 -0.714462 -0.693510 -0.601100 -0.578266 -0.549805 -0.491166 -0.461985 -0.451382 -0.434833 -0.426966 -0.398993 -0.398546 -0.385240 -0.364011 -0.362917 -0.358570 -0.350717 -0.329095 -0.312408 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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 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 N 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 1.13239 0.85933 0.94936 0.89322 0.96501 1.15828 1.29483 0.17563 0.39041 0.48463 1.13261 0.85897 0.97594 0.91339 0.89839 1.15118 1.29899 0.14186 0.34007 0.45889 1.13254 0.85917 0.97760 0.84628 1.28593 1.02502 1.06836 0.44013 0.22338 0.39866 1.13255 0.85915 0.97842 0.85707 1.29949 1.05254 1.02134 0.45719 0.21341 0.38410 1.15918 0.83114 0.83738 0.69012 0.82380 0.97059 1.26827 0.08095 0.15827 0.47868 1.17445 0.81424 0.75160 0.59838 0.68532 0.90487 0.98078 0.01781 0.09321 0.19806 1.17422 0.81436 0.72651 0.68162 0.89622 0.88825 0.93636 0.16831 0.15403 0.23150 1.17448 0.81447 0.80234 0.10718 0.82875 0.85780 0.79613 0.06932 0.07350 0.15678 1.17469 0.81404 0.81860 0.21558 0.84574 0.85162 0.72792 0.02587 0.05374 0.16295 1.17415 0.81435 0.72732 0.71756 0.87513 0.93062 0.94766 0.15245 0.18736 0.21236 0.51319 0.25668 0.51327 0.25714 0.50697 0.28043 0.50879 0.26047 0.50877 0.26049 0.46963 0.15757 0.50129 0.23594 0.50124 0.23594 0.50358 0.24393 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N C C C C C H H H H H H H H H -0.303114 -0.170278 -0.257078 -0.255262 -0.298371 -0.218717 -0.671385 0.319258 0.309250 -0.738963 0.230134 0.229589 0.212596 0.230735 0.230734 0.372804 0.262766 0.262811 0.252492 0.00000 -1.52834317e-01 2.35593007e-01 7.33004198e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3885 0.5988 0.0186 0.7140 -37.9381 -68.7977 -57.5004 7.6513 -0.1241 0.0316 16.8073 -14.0523 -2.7550 7.6513 -0.1241 0.0316 -20.6715 9.2859 -2.5614 -0.0595 -24.0469 -0.3113 -5.5687 -0.9382 -1.1660 0.1928 -2235.5510 -386.7924 -70.4826 27.5391 -0.1263 5.8064 0.6752 0.8717 0.3683 -531.0529 -441.7431 -65.7899 -0.2196 0.4134 -6.1720 0 -550.8888831 2.938E-9 2.17E-4 12.4958353,-10.447552,-2.0482833,5.68856,-0.0922516,0.0234901 C01 [X(C5H9N1O4)] -0.1528343 0.235593 0.00733 @ -0.000091164 0.000286193 -0.000103129 0.000218213 -0.000274687 -0.000108158 0.000027148 -0.000131935 -0.000068174 -0.000003730 -0.000731198 -0.000073307 -0.000018120 0.000093239 -0.000030547 0.000158327 -0.000237229 -0.000002693 -0.000010163 -0.000121269 0.000007206 -0.000107549 -0.000121106 0.000202924 -0.000161916 0.001216917 0.000200665 0.000141384 -0.000294383 -0.000051345 -0.000022077 0.000018370 0.000036991 -0.000008384 0.000025042 -0.000027419 -0.000004438 -0.000010737 -0.000000432 -0.000005317 0.000113019 -0.000051545 -0.000004168 0.000112467 0.000054782 0.000059538 0.000000817 0.000023242 -0.000059094 -0.000008338 -0.000042462 -0.000032713 0.000007236 0.000043130 -0.000075778 0.000057582 -0.000009728 138.0578 AuxInfo=1/0/N:7,10,6,9,8,5,4,3,1,2/CRV:4.3,5.3,7.1,8.1/rA:19OOO1O1NCCC3C3CHHHHHHHHH/rB:;;;s2;s1;s6;s1s3s5;s2s4;s9;s6;s6;s7;s7;s7;s5;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000164938 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H9NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 138.0578 0 1 AuxInfo=1/0/N:7,10,6,9,8,5,4,3,1,2/CRV:4.3,5.3,7.1,8.1/rA:19OOO1O1NCCC3C3CHHHHHHHHH/rB:;;;s2;s1;s6;s1s3s5;s2s4;s9;s6;s6;s7;s7;s7;s5;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1227.inp" -scrdir="/scratch/" chk=000164938-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 000164938 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 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 (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| 0.001210 0.000216 0.048119 0.011457 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.224861e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 527.5348701312 118 276 118 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0578 AuxInfo=1/0/N:7,10,6,9,8,5,4,3,1,2/CRV:4.3,5.3,7.1,8.1/rA:19OOO1O1NCCC3C3CHHHHHHHHH/rB:;;;s2;s1;s6;s1s3s5;s2s4;s9;s6;s6;s7;s7;s7;s5;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.581249 0.000000 2.369045 2.803062 0.000000 4.617708 2.331918 4.856361 0.000000 2.234125 1.437920 2.360461 2.621951 0.000000 1.492667 4.831554 2.787309 6.095245 3.613117 0.000000 2.418200 5.998605 4.277276 6.850094 4.640312 1.525020 0.000000 1.407529 2.399315 1.250245 4.002352 1.380703 2.442332 3.719390 0.000000 4.590551 1.421175 4.207091 1.249280 2.367100 5.976920 6.972742 3.633413 0.000000 5.915166 2.388005 5.062733 2.490966 3.689575 7.214561 8.328408 4.787165 1.505994 0.000000 2.120214 5.007375 2.720348 6.463764 3.941283 1.105003 2.199270 2.690994 6.226185 7.364373 0.000000 2.120162 5.011167 2.734122 6.465394 3.935865 1.105093 2.199166 2.694412 6.230784 7.373443 1.790449 0.000000 3.390731 6.930732 4.917045 7.919594 5.623766 2.163409 1.105280 4.575544 7.980412 9.293307 2.546204 2.546349 0.000000 2.672722 6.129575 4.703518 6.751908 4.739913 2.178366 1.103136 4.004136 6.988419 8.386930 3.113382 2.546735 1.790781 0.000000 2.672309 6.126047 4.695284 6.749812 4.743947 2.178127 1.103130 4.001466 6.983837 8.378509 2.546828 3.113167 1.790769 1.790826 0.000000 2.465669 2.096842 3.303814 2.172154 1.025357 3.955592 4.685050 2.164727 2.441620 3.927886 4.410625 4.405447 5.748755 4.644306 4.648679 0.000000 6.144784 2.646617 5.047445 3.198050 3.993735 7.355592 8.545749 4.938087 2.154944 1.103252 7.550899 7.348655 9.464690 8.559497 8.733371 4.372282 0.000000 6.139731 2.653635 5.047972 3.192474 3.999500 7.351291 8.536932 4.937735 2.154797 1.103366 7.334964 7.560164 9.456445 8.733165 8.538493 4.371786 1.778506 0.000000 6.722866 3.334149 6.090196 2.655271 4.493138 8.090123 9.107622 5.702169 2.135037 1.098988 8.286503 8.293786 10.113448 9.102235 9.095123 4.524786 1.801644 1.801206 0.000000 C5H9NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0578 AuxInfo=1/0/N:7,10,6,9,8,5,4,3,1,2/CRV:4.3,5.3,7.1,8.1/rA:19OOO1O1NCCC3C3CHHHHHHHHH/rB:;;;s2;s1;s6;s1s3s5;s2s4;s9;s6;s6;s7;s7;s7;s5;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 3.8200033 0.5101608 0.4539667 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= 3081 NPrTT= 15813 LenC2= 2814 LenP2D= 9714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 5.12D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 19 MxSgA2= 19. 1 Closed 1 0 1 -550.586555041201 -550.300030572470 0.286524468731 -550.778232765612 -0.478202193143 -550.870528815497 -0.092296049885 -550.881186808441 -0.010657992944 -550.887935860388 -0.006749051948 -550.888832451934 -0.000896591546 -550.888889881594 -0.000057429661 -550.888897444742 -0.000007563148 -550.888881752164 0.000015692578 -550.888881057896 0.000000694268 -550.888881894557 -0.000000836661 -550.888881902281 -0.000000007724 -550.888881906302 -0.000000004021 -550.888881908799 -0.000000002497 -550.888881908970 -0.000000000171 -550.888881908973 -0.000000000003 -550.888881909 17 5.485226481093e+02 -2.346800581371e+03 7.198541812214e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25668340. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25657742. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.13D-15 1.67D-09 XBig12= 1.27D+02 6.37D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.13D-15 1.67D-09 XBig12= 1.03D+02 2.71D+00. 57 vectors produced by pass 2 Test12= 5.13D-15 1.67D-09 XBig12= 4.80D-01 8.15D-02. 57 vectors produced by pass 3 Test12= 5.13D-15 1.67D-09 XBig12= 1.73D-04 1.74D-03. 37 vectors produced by pass 4 Test12= 5.13D-15 1.67D-09 XBig12= 1.51D-08 1.83D-05. 5 vectors produced by pass 5 Test12= 5.13D-15 1.67D-09 XBig12= 1.05D-12 1.45D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 270 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.859 -2.277 76.111 0.042 0.079 48.119 154.329 -13.514 164.370 0.031 0.284 71.790 (Enter /mnt/data/applications/G09/g09/l716.exe) PT386.900S 2017-09-11T19:53:47.000+02:00 -18.86666 -18.80236 -18.79221 -18.75196 -14.08494 -10.05746 -10.05492 -9.95816 -9.92981 -9.89671 -1.06783 -1.00931 -0.97473 -0.93059 -0.82457 -0.71446 -0.69351 -0.60110 -0.57827 -0.54981 -0.49117 -0.46199 -0.45138 -0.43483 -0.42697 -0.39899 -0.39855 -0.38524 -0.36401 -0.36292 -0.35857 -0.35072 -0.32910 -0.31241 -0.30948 -0.26403 -0.25182 -0.23238 -0.22129 -0.07223 -0.02528 -0.00896 0.06513 0.07182 0.09036 0.09607 0.10992 0.11731 0.13460 0.14492 0.14755 0.15847 0.16255 0.16570 0.18850 0.19228 0.22729 0.23252 0.23924 0.24951 0.24978 0.25961 0.26953 0.29084 0.29379 0.30042 0.32653 0.35124 0.35345 0.37251 0.38397 0.44407 0.46624 0.48415 0.53234 0.55066 0.56409 0.59524 0.60606 0.63540 0.69391 0.70154 0.75573 0.76971 0.79080 0.79731 0.82338 0.84088 0.86072 0.86466 0.90070 0.93028 0.95809 1.00630 1.03179 1.06318 1.06651 1.07463 1.07921 1.10597 1.15609 1.22929 1.26371 1.34792 1.58132 1.64046 1.67582 1.70435 22.33422 22.34140 22.48534 22.58547 22.61603 31.41372 41.45019 41.47937 41.50543 41.52492 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N C C C C C H H H H H H H H H -0.303118 -0.170277 -0.257086 -0.255252 -0.298354 -0.218728 -0.671377 0.319269 0.309231 -0.738971 0.230136 0.229590 0.212595 0.230735 0.230734 0.372795 0.262769 0.262813 0.252494 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 N C C C C C -0.303118 -0.170277 -0.257086 -0.255252 0.074442 0.240998 0.002687 0.319269 0.309231 0.039106 0.00000 1.48126454e-01 -2.38557623e-01 7.93024063e-03 1.18858610e+02 -2.27725909e+00 7.61110965e+01 4.22857358e-02 7.93741173e-02 4.81193514e+01 -92.9214 -41.5202 -14.9080 -7.8140 0.0007 0.0008 0.0013 0.5302 22.4833 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 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 -92.9069 -29.6152 -13.7150 79.9965 81.1679 91.7183 189.1159 196.2297 243.8838 264.1607 309.7291 360.7799 464.3884 481.8148 566.7206 607.7458 681.7634 683.4104 796.8093 798.8023 889.2401 939.6473 1000.2081 1023.0431 1040.6574 1063.1331 1111.2401 1137.6593 1157.5947 1192.1499 1248.1917 1348.5996 1387.4260 1395.2513 1420.4207 1451.3702 1453.4969 1461.8077 1476.8504 1490.5359 1655.4916 1694.8540 2996.6715 3009.2867 3013.5013 3067.8887 3093.7118 3101.6857 3109.4439 3148.6109 3506.5802 1.0537 2.2775 6.3171 6.3662 4.4249 3.2449 4.3651 5.8973 1.1603 8.5781 4.5474 3.2929 1.2160 4.2208 2.6760 6.4879 6.6299 7.2788 4.3446 1.0940 4.6111 3.7939 2.6330 2.5830 1.5888 9.5279 2.2265 1.4529 2.0804 3.7756 1.1345 1.3243 1.2358 1.2610 2.0374 1.0447 1.0570 1.0408 1.0515 1.0806 10.2842 10.4635 1.0357 1.0579 1.0368 1.1071 1.0984 1.0976 1.1027 1.1009 1.0799 0.0054 0.0012 0.0007 0.0240 0.0172 0.0161 0.0920 0.1338 0.0407 0.3527 0.2570 0.2525 0.1545 0.5773 0.5064 1.4119 1.8156 2.0030 1.6252 0.4113 2.1483 1.9736 1.5520 1.5928 1.0138 6.3448 1.6199 1.1079 1.6425 3.1616 1.0414 1.4191 1.4016 1.4464 2.4220 1.2966 1.3157 1.3104 1.3513 1.4145 16.6064 17.7089 5.4797 5.6445 5.5473 6.1393 6.1941 6.2215 6.2814 6.4306 7.8232 0.4978 0.0367 1.4159 10.3139 3.7434 1.6267 18.3415 2.4128 0.3368 1.0607 5.0704 4.8635 133.0723 14.2079 43.6189 1.5207 12.9396 5.9140 37.2282 4.2509 15.1996 49.9853 6.0913 1.7843 11.6299 460.3789 2.0191 4.8948 362.8504 75.2461 0.0495 52.3084 14.2219 77.7584 240.5840 20.2939 26.1402 12.1138 3.6979 12.2233 521.5831 44.5091 19.8138 25.4464 0.3281 10.1604 30.0839 3.7405 45.7286 4.9486 101.8685 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.25 -0.44 -0.33 -0.24 0.44 -0.32 0.00 -0.01 0.53 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.09 0.00 0.00 0.07 0.00 0.00 0.16 0.00 0.00 -0.21 0.00 0.00 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