Gaussian 09 GINC-KIMIK2027 CBGUSER 000122371 EM64L-G09RevD.01 27-Aug-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 136.1064 0 1 AuxInfo=1/0/N:11,10,5,6,9,7,4,8,3,2,1/E:(3,4)/CRV:1.3,2.3,5.3,8.3/rA:27OCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s3;s2;s2;s4;s7;s8;s8;s9;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25764.inp" -scrdir="/scratch/" chk=000122371.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 000122371 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 2 3 3 5 6 4 12 7 13 14 15 16 17 18 19 20 8 21 22 9 10 11 23 24 25 26 27 1.4333 1.4267 1.4924 1.4826 1.4826 1.4986 1.0812 1.5328 1.0973 1.0959 1.0938 1.0946 1.0959 1.0952 1.095 1.0956 1.5136 1.0981 1.0971 1.4572 1.3446 1.3388 1.0891 1.0856 1.0856 1.0855 1.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 3 3 5 1 1 2 2 4 3 3 3 7 7 13 2 2 2 15 15 16 2 2 2 18 18 19 4 4 4 8 8 21 7 7 9 8 8 11 8 8 24 9 9 26 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 6 5 6 6 4 12 4 12 12 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 8 21 22 21 22 22 9 10 10 11 23 23 24 25 25 26 27 27 113.3198 113.2729 121.2357 118.8617 116.7453 113.1217 118.5858 120.7947 120.0601 113.8926 111.6335 107.4968 112.1412 109.4786 110.3915 105.4433 113.6572 110.4631 110.4779 108.238 106.3225 107.4118 110.8334 110.3718 112.2725 108.0769 107.5079 107.6109 112.5857 108.97 110.6326 109.2268 110.8974 104.1646 120.5582 119.8428 119.5855 127.0812 116.2054 116.7128 121.1535 122.0857 116.7606 119.848 123.1241 117.0275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 5 5 6 6 1 1 1 3 3 3 6 6 6 1 1 1 3 3 3 5 5 5 1 1 1 2 2 2 12 12 12 3 3 3 13 13 13 14 14 14 4 4 21 21 22 22 7 7 10 10 7 7 9 9 8 8 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 12 4 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 7 13 14 7 13 14 7 13 14 8 21 22 8 21 22 8 21 22 9 10 9 10 9 10 11 23 11 23 24 25 24 25 26 27 26 27 -0.1947 -153.0309 159.0705 6.2343 25.7503 147.6316 -93.6642 -40.2166 81.6647 -159.631 160.1004 -78.0183 40.6859 76.8778 -163.4224 -43.3664 142.3223 -97.9778 22.0781 -57.493 62.2069 -177.7372 -149.9993 89.9247 -25.5237 -83.6978 156.2262 40.7778 70.6971 -49.3789 -164.8273 179.1495 57.8085 -56.1405 -61.9462 176.7128 62.7638 53.7 -67.641 178.4099 84.4173 -94.2382 -154.3881 26.9564 -40.1473 141.1972 1.3435 -178.9478 -179.9976 -0.2889 -0.4738 179.3674 -179.1424 0.6987 179.8482 -0.3792 0.1408 179.9133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4579 LenP2D= 15869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.64D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00184 0.00335 0.00611 0.00962 0.01345 0.01551 0.02251 0.02399 0.02476 0.02831 0.02837 0.02901 0.03071 0.03658 0.03819 0.04243 0.05019 0.05479 0.05891 0.05970 0.06019 0.06102 0.08311 0.09378 0.12053 0.12923 0.13478 0.14968 0.15932 0.15990 0.15998 0.16000 0.16000 0.16006 0.16009 0.16018 0.16070 0.16190 0.16560 0.16692 0.18808 0.21475 0.22095 0.22407 0.23044 0.24884 0.25345 0.25582 0.29342 0.30969 0.31164 0.31547 0.33557 0.33932 0.34050 0.34129 0.34166 0.34207 0.34229 0.34267 0.34294 0.34337 0.34484 0.34658 0.34948 0.35266 0.35330 0.35337 0.35570 0.35821 0.37066 0.38212 0.56623 0.59399 RFO step: Lambda=-4.58962373D-08. 1 2 0.00111469 0.00000060 0.00000043 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.88976 2.86329 2.85013 2.87365 2.87653 2.86823 2.08525 2.94448 2.09030 2.08607 2.08153 2.09114 2.08876 2.08908 2.09110 2.08521 2.88050 2.09028 2.09546 2.79317 2.58577 2.57726 2.08001 2.07099 2.07296 2.06940 2.07125 1.99956 1.98135 2.12825 2.06897 2.01402 2.04813 1.96094 2.18531 2.01769 1.99120 1.94064 1.90159 1.92899 1.92100 1.91258 1.85723 1.95516 1.92940 1.91762 1.89647 1.88166 1.88142 1.93075 1.93324 1.93424 1.88537 1.88392 1.89472 1.96961 1.89745 1.90452 1.90897 1.91922 1.86078 2.08871 2.11197 2.08243 2.21015 2.00753 2.06544 2.12607 2.12137 2.03574 2.11510 2.13629 2.03178 -0.04624 -2.71897 2.67853 0.00580 0.76872 2.88657 -1.32226 -0.42742 1.69044 -2.51839 3.11882 -1.04651 1.02785 1.36883 -2.82426 -0.72010 2.54230 -1.65079 0.45336 -0.98943 1.10067 -3.07837 -2.82862 1.33434 -0.70045 -1.57087 2.59209 0.55730 1.10802 -1.01220 -3.04700 -3.04151 1.12066 -0.90239 -0.93266 -3.05368 1.20646 1.10400 -1.01703 -3.04007 1.35081 -1.77746 -2.81788 0.33703 -0.78006 2.37485 0.06809 -3.08586 -3.08660 0.04263 -0.02790 3.11703 3.12697 -0.01129 3.12787 -0.00700 -0.00100 -3.13587 -0.00003 0.00000 0.00002 -0.00004 -0.00007 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00014 0.00004 -0.00005 -0.00016 -0.00006 -0.00006 -0.00004 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00015 0.00005 -0.00015 0.00004 0.00011 -0.00011 -0.00001 -0.00015 0.00010 0.00010 -0.00003 0.00007 0.00003 -0.00002 -0.00002 -0.00003 -0.00006 0.00006 0.00007 0.00000 -0.00007 0.00000 0.00005 0.00006 0.00001 -0.00005 -0.00002 -0.00007 0.00008 -0.00004 0.00000 0.00004 -0.00002 -0.00008 -0.00003 -0.00001 0.00004 -0.00001 0.00005 -0.00004 0.00000 0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00017 0.00005 -0.00013 -0.00158 -0.00158 -0.00150 -0.00153 -0.00153 -0.00145 -0.00155 -0.00155 -0.00147 0.00014 0.00016 0.00012 0.00023 0.00025 0.00021 0.00020 0.00022 0.00018 0.00169 0.00169 0.00167 0.00153 0.00153 0.00151 0.00171 0.00171 0.00169 -0.00013 -0.00020 -0.00009 -0.00007 -0.00015 -0.00004 -0.00014 -0.00021 -0.00010 -0.00053 -0.00050 -0.00050 -0.00047 -0.00058 -0.00055 0.00011 0.00012 0.00008 0.00009 0.00003 -0.00001 0.00006 0.00002 -0.00005 -0.00005 -0.00006 -0.00007 -0.00008 -0.00003 0.00004 -0.00007 -0.00009 0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00008 0.00003 0.00002 -0.00007 0.00007 -0.00002 -0.00001 0.00012 -0.00001 -0.00006 -0.00001 -0.00004 0.00007 0.00008 -0.00005 -0.00005 0.00010 0.00008 -0.00003 0.00006 -0.00008 -0.00013 0.00003 0.00009 0.00002 -0.00004 -0.00003 -0.00007 0.00014 -0.00008 0.00003 -0.00002 -0.00004 -0.00003 -0.00004 0.00005 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00002 -0.00013 0.00003 -0.00008 0.00065 0.00085 0.00071 0.00069 0.00089 0.00075 0.00067 0.00087 0.00073 0.00029 0.00031 0.00030 0.00028 0.00030 0.00029 0.00032 0.00034 0.00033 0.00002 -0.00005 -0.00001 0.00000 -0.00007 -0.00003 0.00012 0.00005 0.00010 -0.00007 -0.00008 -0.00002 -0.00008 -0.00009 -0.00002 -0.00012 -0.00013 -0.00007 0.00002 -0.00028 0.00000 -0.00030 -0.00008 -0.00037 0.00072 0.00031 0.00102 0.00060 0.00016 0.00039 -0.00014 0.00009 -0.00046 -0.00001 -0.00003 0.00042 -0.00008 0.00011 0.00007 -0.00012 -0.00025 -0.00005 -0.00007 -0.00007 0.00000 -0.00003 -0.00005 0.00001 0.00004 0.00000 0.00002 0.00001 -0.00005 0.00003 0.00003 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00023 0.00007 -0.00013 -0.00003 0.00018 -0.00014 -0.00002 -0.00003 0.00009 0.00005 -0.00005 0.00003 0.00010 0.00006 -0.00007 -0.00008 0.00004 0.00014 0.00003 0.00006 -0.00015 -0.00014 0.00008 0.00015 0.00003 -0.00009 -0.00005 -0.00014 0.00022 -0.00012 0.00003 0.00001 -0.00006 -0.00010 -0.00007 0.00004 0.00003 -0.00003 0.00009 -0.00006 0.00000 0.00003 -0.00003 -0.00005 0.00004 0.00001 0.00000 -0.00030 0.00008 -0.00022 -0.00093 -0.00073 -0.00079 -0.00084 -0.00064 -0.00070 -0.00088 -0.00068 -0.00074 0.00043 0.00047 0.00042 0.00051 0.00055 0.00049 0.00052 0.00056 0.00050 0.00171 0.00163 0.00166 0.00153 0.00146 0.00148 0.00183 0.00176 0.00179 -0.00021 -0.00028 -0.00011 -0.00016 -0.00023 -0.00006 -0.00026 -0.00034 -0.00016 -0.00051 -0.00077 -0.00050 -0.00077 -0.00066 -0.00092 0.00083 0.00043 0.00110 0.00069 0.00019 0.00037 -0.00007 0.00011 -0.00050 -0.00006 -0.00009 0.00036 2.88967 2.86340 2.85020 2.87353 2.87628 2.86818 2.08518 2.94442 2.09030 2.08604 2.08148 2.09114 2.08880 2.08908 2.09112 2.08522 2.88045 2.09031 2.09549 2.79312 2.58574 2.57724 2.08000 2.07097 2.07295 2.06940 2.07124 1.99933 1.98143 2.12813 2.06893 2.01420 2.04799 1.96092 2.18529 2.01778 1.99125 1.94059 1.90162 1.92909 1.92106 1.91251 1.85714 1.95520 1.92955 1.91765 1.89652 1.88151 1.88128 1.93083 1.93339 1.93428 1.88528 1.88387 1.89459 1.96983 1.89733 1.90455 1.90898 1.91916 1.86068 2.08864 2.11201 2.08246 2.21012 2.00761 2.06538 2.12607 2.12140 2.03571 2.11505 2.13632 2.03179 -0.04624 -2.71927 2.67861 0.00558 0.76779 2.88584 -1.32305 -0.42826 1.68979 -2.51909 3.11795 -1.04719 1.02711 1.36926 -2.82378 -0.71969 2.54280 -1.65024 0.45385 -0.98891 1.10122 -3.07786 -2.82692 1.33597 -0.69879 -1.56935 2.59355 0.55878 1.10985 -1.01044 -3.04521 -3.04171 1.12037 -0.90249 -0.93282 -3.05391 1.20640 1.10374 -1.01736 -3.04023 1.35030 -1.77823 -2.81839 0.33626 -0.78072 2.37393 0.06892 -3.08543 -3.08550 0.04333 -0.02771 3.11740 3.12689 -0.01119 3.12736 -0.00706 -0.00109 -3.13551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000013 0.004102 0.001115 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.044373e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 2 3 3 5 6 4 12 7 13 14 15 16 17 18 19 20 8 21 22 9 10 11 23 24 25 26 27 1.5292 1.5152 1.5082 1.5207 1.5222 1.5178 1.1035 1.5582 1.1061 1.1039 1.1015 1.1066 1.1053 1.1055 1.1066 1.1034 1.5243 1.1061 1.1089 1.4781 1.3683 1.3638 1.1007 1.0959 1.097 1.0951 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 3 3 5 1 1 2 2 4 3 3 3 7 7 13 2 2 2 15 15 16 2 2 2 18 18 19 4 4 4 8 8 21 7 7 9 8 8 11 8 8 24 9 9 26 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 6 5 6 6 4 12 4 12 12 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 8 21 22 21 22 22 9 10 10 11 23 23 24 25 25 26 27 27 114.5663 113.5231 121.9399 118.5431 115.3948 117.3491 112.3535 125.2091 115.6049 114.0874 111.1905 108.9531 110.5231 110.0651 109.5826 106.4113 112.0222 110.5467 109.8715 108.6596 107.8111 107.7972 110.6237 110.7667 110.824 108.0235 107.9406 108.5597 112.8502 108.7158 109.1209 109.3759 109.9634 106.615 119.6745 121.0067 119.3145 126.6325 115.0228 118.3411 121.815 121.5455 116.6392 121.1865 122.4002 116.4123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 5 5 6 6 1 1 1 3 3 3 6 6 6 1 1 1 3 3 3 5 5 5 1 1 1 2 2 2 12 12 12 3 3 3 13 13 13 14 14 14 4 4 21 21 22 22 7 7 10 10 7 7 9 9 8 8 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 12 4 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 7 13 14 7 13 14 7 13 14 8 21 22 8 21 22 8 21 22 9 10 9 10 9 10 11 23 11 23 24 25 24 25 26 27 26 -2.6494 -155.7854 153.4682 0.3323 44.0442 165.3881 -75.7598 -24.4891 96.8548 -144.2931 178.6954 -59.9606 58.8914 78.4283 -161.8179 -41.259 145.6629 -94.5833 25.9756 -56.6903 63.0636 -176.3775 -162.0682 76.452 -40.1329 -90.0045 148.5157 31.9308 63.4847 -57.995 -174.58 -174.2655 64.2088 -51.7029 -53.4375 -174.9631 69.1251 63.2543 -58.2714 -174.1831 77.3958 -101.841 -161.4528 19.3105 -44.6943 136.069 3.901 -176.807 -176.8493 2.4428 -1.5986 178.5924 179.162 -0.647 179.2137 -0.4009 -0.0574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,10,5,6,9,7,4,8,3,2,1/E:(3,4)/CRV:1.3,2.3,5.3,8.3/rA:27OCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s3;s2;s2;s4;s7;s8;s8;s9;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.433321 0.000000 1.426658 1.492390 0.000000 2.441334 2.600550 1.498561 0.000000 2.436192 1.482617 2.592326 3.028489 0.000000 2.435509 1.482586 2.561506 3.913738 2.524801 0.000000 3.724875 3.356888 2.507789 1.532846 3.534722 4.483618 0.000000 4.920226 4.704195 3.859711 2.534295 4.603210 5.933333 1.513578 0.000000 5.795659 5.800719 4.697621 3.363830 5.908252 6.987819 2.580089 1.457158 0.000000 5.518568 5.189179 4.659944 3.359738 4.690605 6.471125 2.474735 1.344593 2.421967 0.000000 5.889077 6.029675 4.725691 3.612406 6.446708 7.079388 3.043144 2.503643 1.338806 3.685156 0.000000 2.163396 2.238874 1.081154 2.174167 3.528835 2.775995 2.886875 4.276669 4.887966 5.272243 4.635126 0.000000 2.918705 3.451834 2.106750 1.097260 4.045949 4.666722 2.162242 2.795341 3.137043 3.805277 3.087899 2.421083 0.000000 2.541263 2.803932 2.164371 1.095871 2.770887 4.266634 2.172820 2.745623 3.706898 3.166039 4.222517 3.076421 1.745079 0.000000 2.560350 2.167004 2.818650 2.785688 1.093773 3.457237 3.452457 4.240390 5.518772 4.189119 6.170497 3.879688 3.725950 2.153080 0.000000 3.313995 2.128647 3.044016 3.282878 1.094634 2.941854 3.284873 4.298527 5.687630 4.277556 6.318945 3.858620 4.374979 3.154789 1.773126 0.000000 2.980024 2.129762 3.479581 4.070732 1.095863 2.676301 4.627697 5.667597 6.988321 5.650994 7.537633 4.354797 5.042085 3.734288 1.752423 1.765517 0.000000 2.848738 2.133647 3.405082 4.709895 2.791446 1.095189 5.399305 6.789709 7.897497 7.206714 8.048938 3.732499 5.462842 4.871398 3.691306 3.362842 2.501094 0.000000 3.359103 2.127756 3.132444 4.329491 2.818710 1.094998 4.531807 5.979474 7.087550 6.464686 7.226152 3.254495 5.171712 4.750337 3.868445 2.823203 2.981111 1.772762 0.000000 2.625392 2.151665 2.671190 4.153529 3.470294 1.095597 4.800310 6.290300 7.170179 7.011947 7.055424 2.482573 4.695985 4.685983 4.288513 3.908302 3.707663 1.766837 1.767846 0.000000 3.829311 3.073560 2.728041 2.156316 2.960857 4.100021 1.098075 2.142737 3.440837 2.598633 4.045681 3.231363 3.062921 2.546032 3.062655 2.432215 4.001694 4.964712 3.960312 4.616728 0.000000 4.132231 3.729394 2.740653 2.176775 4.211452 4.585201 1.097082 2.163124 2.767451 3.301404 2.809157 2.692924 2.524828 3.084407 4.329849 3.919458 5.276868 5.609026 4.532415 4.704621 1.731747 0.000000 6.713481 6.739965 5.695919 4.294256 6.702095 7.979104 3.539985 2.170490 1.089094 2.609036 2.071088 5.949510 4.054496 4.451410 6.208956 6.452135 7.755325 8.854125 8.070787 8.211564 4.284967 3.812654 0.000000 5.278457 4.771248 4.559714 3.461776 4.015743 6.019053 2.686970 2.120553 3.423020 1.085598 4.609440 5.301100 4.160592 3.111436 3.540340 3.508874 4.881192 6.656837 5.960930 6.700681 2.388642 3.617959 3.693767 0.000000 6.491359 6.241147 5.677510 4.307906 5.688965 7.546444 3.483840 2.130063 2.663463 1.085592 4.002261 6.274220 4.599148 4.039116 5.099741 5.285652 6.607717 8.262039 7.546164 8.083489 3.671670 4.223979 2.381641 1.848870 0.000000 6.835656 7.065436 5.717214 4.622898 7.509969 8.097313 4.127644 3.468621 2.101724 4.522566 1.085483 5.559569 3.974828 5.187893 7.196417 7.400645 8.597369 9.068362 8.262171 8.009933 5.121517 3.852996 2.368830 5.518067 4.639045 0.000000 5.268808 5.415296 4.044966 3.203035 6.047862 6.331820 2.780108 2.821003 2.133413 4.143309 1.083418 3.767249 2.651295 4.031940 5.913951 5.976859 7.124280 7.332355 6.496274 6.193165 3.798465 2.277310 3.064895 4.908956 4.683050 1.849564 0.000000 2.2319781 0.5173343 0.4612242 -9.89707 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13255 0.85907 0.96459 0.95229 1.12612 1.19081 1.06845 0.32028 0.35152 0.31376 1.17431 0.81397 0.77062 0.35620 0.91392 0.87434 0.79490 -0.00740 -0.10236 -0.00387 1.17430 0.81399 0.76139 0.52122 0.84105 0.93848 0.83273 0.02607 0.16378 0.09234 1.17423 0.81411 0.72891 0.62813 0.87641 0.92822 0.88897 0.08826 0.20230 0.13887 1.17416 0.81425 0.72753 0.69808 0.93639 0.88582 0.93374 0.22965 0.14160 0.22599 1.17417 0.81426 0.72866 0.69002 0.90434 0.93372 0.91450 0.17908 0.23696 0.19265 1.17422 0.81413 0.72030 0.70570 0.87544 0.92736 0.89266 0.10876 0.23803 0.14960 1.17443 0.81396 0.76687 0.32081 0.88562 0.93321 0.76412 -0.25215 -0.13977 0.12220 1.17443 0.81400 0.76356 0.47835 0.90645 0.93829 0.77021 0.08910 0.05384 0.22887 1.17439 0.81414 0.74998 0.65165 0.92728 0.93410 0.77456 0.31078 0.14138 0.28977 1.17439 0.81421 0.75412 0.58813 0.92804 0.93813 0.76783 0.23625 0.12048 0.27433 0.52653 0.24139 0.51734 0.24775 0.51577 0.24383 0.51239 0.24561 0.51346 0.27491 0.51283 0.26500 0.51261 0.26196 0.51252 0.27573 0.51290 0.25102 0.51842 0.25323 0.51776 0.26137 0.52006 0.26491 0.51845 0.25890 0.51773 0.25402 0.51729 0.26759 0.51962 0.25721 0.5340 -0.7599 1.7614 1.9913 -67.4772 -65.2028 -72.8138 3.8600 -7.1486 3.3940 1.0208 3.2951 -4.3159 3.8600 -7.1486 3.3940 19.5171 8.5404 -2.3880 5.4773 -7.3323 0.9431 -0.1840 -0.5807 -0.1038 -3.3065 -2452.6917 -565.4919 -232.1776 19.6424 -48.8228 -15.2128 -0.3882 16.0419 -9.4241 -509.9738 -518.1958 -140.0330 23.1061 -0.7657 -0.6294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,10,5,6,9,7,4,8,3,2,1/E:(3,4)/CRV:1.3,2.3,5.3,8.3/rA:27OCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s3;s2;s2;s4;s7;s8;s8;s9;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.529194 0.000000 1.515190 1.508223 0.000000 2.590866 2.686665 1.517801 0.000000 2.566011 1.520669 2.648366 3.188743 0.000000 2.552173 1.522193 2.604952 3.996181 2.571942 0.000000 3.918513 3.512202 2.537969 1.558153 3.846450 4.574360 0.000000 5.145496 4.908502 3.900602 2.568254 5.016309 6.069459 1.524297 0.000000 5.853942 5.900187 4.646557 3.330499 6.232100 7.020499 2.595965 1.478080 0.000000 5.937730 5.550679 4.818136 3.487299 5.283706 6.763090 2.518870 1.368332 2.457132 0.000000 5.769669 5.998671 4.580050 3.529896 6.639237 6.972391 3.056250 2.539758 1.363826 3.741809 0.000000 2.187510 2.220553 1.103467 2.210987 3.574845 2.733929 2.868205 4.251053 4.775626 5.343598 4.429753 0.000000 2.977791 3.515103 2.148921 1.106141 4.161269 4.753234 2.198645 2.777156 3.027756 3.857648 2.949946 2.531619 0.000000 2.741758 2.849947 2.167285 1.103901 2.844821 4.333068 2.190763 2.844399 3.768422 3.371915 4.238650 3.115137 1.769780 0.000000 2.745431 2.186752 2.786337 2.807540 1.101500 3.525790 3.567154 4.483733 5.689129 4.630400 6.226757 3.854822 3.717713 2.124683 0.000000 3.503276 2.172130 3.218058 3.644313 1.106583 2.846243 3.856507 5.003859 6.340367 5.126635 6.849412 4.007157 4.717780 3.390852 1.793819 0.000000 2.952168 2.162603 3.484036 4.156959 1.105325 2.827147 4.938510 6.081482 7.277353 6.294749 7.661519 4.363525 5.041526 3.728428 1.783219 1.787168 0.000000 2.968914 2.173622 3.466759 4.831258 2.822983 1.105494 5.540147 6.998461 7.986617 7.605437 7.971321 3.706571 5.570130 4.995016 3.830794 3.181190 2.628337 0.000000 3.488272 2.176239 3.160585 4.377524 2.873640 1.106564 4.586620 6.077133 7.118728 6.683034 7.150610 3.210414 5.245343 4.749891 3.878182 2.704579 3.238712 1.789859 0.000000 2.688880 2.174604 2.702986 4.200070 3.516581 1.103448 4.814014 6.320830 7.078559 7.192640 6.816662 2.415448 4.757401 4.743308 4.348441 3.861697 3.814033 1.786399 1.794262 0.000000 4.105887 3.305111 2.805388 2.181153 3.339193 4.274574 1.106128 2.160036 3.487021 2.625723 4.096266 3.262360 3.098646 2.499127 3.180549 3.073825 4.439513 5.190852 4.090374 4.722427 0.000000 4.215067 3.802625 2.713600 2.188459 4.455346 4.569763 1.108870 2.169618 2.788170 3.320059 2.829199 2.593034 2.587562 3.098035 4.389786 4.421220 5.531104 5.628770 4.506817 4.596866 1.776105 0.000000 6.803472 6.872562 5.664421 4.271556 7.069146 8.049052 3.559110 2.184615 1.100692 2.621320 2.120566 5.855756 3.939227 4.528264 6.426053 7.154118 8.095351 8.990948 8.135214 8.150523 4.330534 3.839839 0.000000 5.859807 5.259570 4.822008 3.668829 4.741738 6.435227 2.757126 2.157420 3.472175 1.095918 4.680214 5.464392 4.295711 3.380850 4.121262 4.437300 5.704631 7.199107 6.271028 7.012657 2.417971 3.650579 3.716852 0.000000 6.898463 6.605384 5.824059 4.421224 6.300363 7.847507 3.530146 2.155514 2.689329 1.096964 4.052419 6.330563 4.619590 4.251569 5.571702 6.159850 7.277526 8.680693 7.779992 8.260058 3.716422 4.244915 2.378792 1.866123 0.000000 6.652703 7.002211 5.546011 4.535258 7.686491 7.949070 4.151031 3.524021 2.146151 4.602266 1.095080 5.323306 3.820048 5.209502 7.249806 7.932629 8.688412 8.941708 8.160590 7.714019 5.186544 3.877750 2.453615 5.608986 4.715658 0.000000 5.061154 5.296584 3.842900 3.093694 6.135437 6.133208 2.772513 2.845047 2.159473 4.190340 1.096060 3.506796 2.542953 4.006337 5.875704 6.380410 7.136242 7.148192 6.339577 5.872636 3.823104 2.279121 3.115585 4.969909 4.728509 1.862358 0.000000 2.0734211 0.4920579 0.4387221 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4566 LenP2D= 15695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.68D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.889404232200 -464.987090543037 -0.097686310837 -465.149189394167 -0.162098851130 -465.150970516348 -0.001781122181 -465.155988996403 -0.005018480054 -465.156090805998 -0.000101809595 -465.156092781825 -0.000001975827 -465.156122825939 -0.000030044115 -465.156122759145 0.000000066794 -465.156122982352 -0.000000223207 -465.156123063169 -0.000000080817 -465.156123073272 -0.000000010103 -465.156123073862 -0.000000000590 -465.156123073919 -0.000000000057 -465.156123073920 -0.000000000001 -465.156123074 15 4.636395773010e+02 -2.297564501200e+03 7.609280480304e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.10103826e-01 -2.98982869e-01 6.92978709e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033545109 0.035896138 -0.063154355 -0.000243358 -0.009537306 0.016794523 0.031959063 -0.012527088 0.011329265 0.012757219 0.007919036 0.001367611 0.000724702 -0.022425322 0.002908544 -0.010958662 0.001766711 0.015453306 0.002714576 -0.003906409 0.004449468 -0.006075992 0.011656644 0.006236435 0.003778582 -0.013098073 -0.003338105 0.001972393 -0.018416641 -0.003981405 0.002211726 0.019925122 0.002735590 -0.005295148 0.012169209 0.006866144 0.004965872 0.004622073 -0.004248471 -0.003211436 -0.003851397 -0.001189987 0.004017414 0.002241309 -0.003059024 0.002392175 -0.006280749 0.005336335 -0.006339575 -0.002667854 -0.000299808 -0.006139795 -0.002378658 -0.002273436 -0.001144603 -0.003430235 0.007421292 0.000802888 0.005343583 -0.000472463 -0.002374150 -0.005845939 0.000211900 0.001902334 0.007548690 0.002944137 0.005335899 -0.006074870 -0.002979196 -0.004420131 -0.006056565 0.001179837 0.006374689 -0.002756355 -0.003210313 0.004426373 0.005783262 -0.000114182 -0.006587946 0.004381683 0.003086355 0.063154355 0.011883652 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -465.173395148452 -465.173485095076 -0.000089946624 -465.173485078003 0.000000017073 -465.173579497594 -0.000094419592 -465.173578523437 0.000000974157 -465.173579797040 -0.000001273603 -465.173579804975 -0.000000007935 -465.173579817356 -0.000000012381 -465.173579817682 -0.000000000326 -465.173579817699 -0.000000000017 -465.173579817707 -0.000000000009 -465.173579818 11 4.627131122296e+02 -2.267455528548e+03 7.464882127275e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.755244 -9.957156 -9.945324 -9.920818 -9.911648 -9.905793 -9.900034 -9.899249 -9.896418 -9.892648 -9.891053 -0.944147 -0.753278 -0.698665 -0.694606 -0.665172 -0.631123 -0.600066 -0.545832 -0.541180 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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0.232833 0.207797 0.227256 0.223872 0.209965 0.235160 0.223403 0.209053 0.208936 0.221735 0.221646 0.213417 0.214376 0.00000 2.68210266e-01 -5.00673777e-01 7.61565033e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6817 -1.2726 1.9357 2.4148 -67.2420 -65.9203 -73.0682 5.0460 -7.7040 3.4097 1.5015 2.8232 -4.3247 5.0460 -7.7040 3.4097 14.5763 4.0637 -1.7552 9.1305 -10.9639 -0.4443 -2.3239 -1.5254 2.1481 -5.4595 -2567.3335 -590.9491 -251.6069 36.4931 -59.1621 5.0915 -0.2153 12.5975 -3.7722 -540.2581 -541.3851 -149.3236 23.3989 -5.6697 7.1379 0 -465.1735798 7.449E-9 2.357E-5 1.1163566,2.0989635,-3.2153201,3.7515459,-5.7277499,2.5350474 C01 [X(C10H16O1)] 0.2682103 -0.5006738 0.761565 @ 0.000003686 -0.000052601 0.000014191 -0.000093650 0.000001998 0.000039267 0.000032579 0.000019286 0.000045587 -0.000032169 -0.000000578 0.000012460 0.000058203 0.000065988 -0.000003699 0.000068338 -0.000021837 -0.000070835 0.000015981 0.000011514 -0.000060786 0.000000960 -0.000012159 0.000011020 -0.000016961 -0.000003012 -0.000021230 0.000003617 0.000013979 0.000006927 -0.000009971 -0.000005377 -0.000003715 0.000006575 -0.000009214 -0.000018453 -0.000002534 0.000000547 -0.000003953 0.000021871 0.000009963 0.000002564 -0.000026695 -0.000002518 0.000002546 -0.000010793 -0.000008973 -0.000005339 -0.000006790 -0.000015073 -0.000004440 -0.000000651 -0.000001417 0.000011944 -0.000007812 0.000008985 0.000013374 -0.000005308 -0.000001561 0.000010425 -0.000010439 -0.000000627 0.000002937 0.000002151 -0.000003137 0.000011931 -0.000000581 0.000011295 -0.000003299 0.000003439 0.000002408 -0.000005106 -0.000002508 -0.000001678 0.000006216 0.000003218 -0.000005315 0.000006782 0.000006245 -0.000000888 0.000002684 136.1064 AuxInfo=1/0/N:11,10,5,6,9,7,4,8,3,2,1/E:(3,4)/CRV:1.3,2.3,5.3,8.3/rA:27OCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s3;s2;s2;s4;s7;s8;s8;s9;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000122371 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,10,5,6,9,7,4,8,3,2,1/E:(3,4)/CRV:1.3,2.3,5.3,8.3/rA:27OCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s3;s2;s2;s4;s7;s8;s8;s9;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26426.inp" -scrdir="/scratch/" chk=000122371-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 000122371 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000103 0.000029 0.017337 0.005357 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.808976e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 593.0806160431 142 328 142 42 42 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,10,5,6,9,7,4,8,3,2,1/E:(3,4)/CRV:1.3,2.3,5.3,8.3/rA:27OCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s3;s2;s2;s4;s7;s8;s8;s9;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.529194 0.000000 1.515190 1.508223 0.000000 2.590865 2.686664 1.517800 0.000000 2.566012 1.520669 2.648365 3.188743 0.000000 2.552174 1.522194 2.604952 3.996181 2.571943 0.000000 3.918513 3.512202 2.537970 1.558154 3.846451 4.574360 0.000000 5.145496 4.908502 3.900602 2.568254 5.016309 6.069459 1.524297 0.000000 5.853942 5.900186 4.646557 3.330499 6.232099 7.020498 2.595964 1.478080 0.000000 5.937730 5.550678 4.818137 3.487299 5.283706 6.763090 2.518870 1.368331 2.457132 0.000000 5.769669 5.998671 4.580050 3.529896 6.639236 6.972391 3.056250 2.539758 1.363826 3.741809 0.000000 2.187511 2.220553 1.103467 2.210987 3.574845 2.733930 2.868205 4.251054 4.775625 5.343598 4.429753 0.000000 2.977791 3.515103 2.148922 1.106141 4.161269 4.753234 2.198645 2.777157 3.027756 3.857649 2.949946 2.531619 0.000000 2.741758 2.849947 2.167285 1.103901 2.844821 4.333068 2.190763 2.844399 3.768421 3.371915 4.238650 3.115137 1.769780 0.000000 2.745431 2.186752 2.786337 2.807540 1.101499 3.525790 3.567154 4.483733 5.689129 4.630400 6.226757 3.854822 3.717714 2.124683 0.000000 3.503277 2.172130 3.218058 3.644314 1.106583 2.846243 3.856508 5.003859 6.340367 5.126635 6.849413 4.007157 4.717781 3.390852 1.793819 0.000000 2.952168 2.162603 3.484036 4.156959 1.105326 2.827147 4.938511 6.081482 7.277353 6.294749 7.661520 4.363526 5.041526 3.728428 1.783219 1.787168 0.000000 2.968914 2.173621 3.466758 4.831257 2.822983 1.105494 5.540147 6.998461 7.986616 7.605437 7.971320 3.706571 5.570129 4.995015 3.830794 3.181190 2.628337 0.000000 3.488273 2.176239 3.160585 4.377523 2.873639 1.106564 4.586620 6.077132 7.118728 6.683033 7.150610 3.210414 5.245343 4.749890 3.878182 2.704579 3.238712 1.789859 0.000000 2.688880 2.174604 2.702986 4.200069 3.516581 1.103449 4.814014 6.320830 7.078559 7.192641 6.816662 2.415449 4.757401 4.743308 4.348441 3.861698 3.814034 1.786398 1.794263 0.000000 4.105887 3.305111 2.805388 2.181153 3.339192 4.274573 1.106128 2.160036 3.487021 2.625723 4.096267 3.262360 3.098646 2.499127 3.180548 3.073825 4.439513 5.190851 4.090374 4.722427 0.000000 4.215067 3.802625 2.713601 2.188460 4.455345 4.569763 1.108870 2.169618 2.788170 3.320059 2.829199 2.593034 2.587562 3.098035 4.389786 4.421220 5.531104 5.628770 4.506817 4.596866 1.776105 0.000000 6.803473 6.872562 5.664422 4.271557 7.069146 8.049052 3.559111 2.184616 1.100693 2.621320 2.120566 5.855756 3.939227 4.528264 6.426053 7.154119 8.095352 8.990948 8.135214 8.150524 4.330535 3.839840 0.000000 5.859807 5.259570 4.822008 3.668829 4.741738 6.435227 2.757125 2.157419 3.472174 1.095918 4.680214 5.464392 4.295711 3.380850 4.121262 4.437300 5.704631 7.199106 6.271027 7.012657 2.417971 3.650578 3.716852 0.000000 6.898463 6.605384 5.824059 4.421224 6.300363 7.847507 3.530146 2.155514 2.689329 1.096964 4.052418 6.330563 4.619590 4.251569 5.571701 6.159851 7.277526 8.680692 7.779992 8.260058 3.716422 4.244915 2.378791 1.866123 0.000000 6.652703 7.002211 5.546012 4.535258 7.686491 7.949070 4.151030 3.524021 2.146152 4.602266 1.095080 5.323306 3.820048 5.209502 7.249806 7.932630 8.688412 8.941708 8.160589 7.714019 5.186544 3.877750 2.453615 5.608985 4.715658 0.000000 5.061154 5.296584 3.842900 3.093694 6.135436 6.133208 2.772513 2.845047 2.159473 4.190340 1.096060 3.506795 2.542953 4.006336 5.875704 6.380410 7.136242 7.148191 6.339576 5.872636 3.823104 2.279121 3.115585 4.969908 4.728508 1.862358 0.000000 C10H16O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,10,5,6,9,7,4,8,3,2,1/E:(3,4)/CRV:1.3,2.3,5.3,8.3/rA:27OCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s3;s2;s2;s4;s7;s8;s8;s9;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0734208 0.4920579 0.4387222 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= 4851 NPrTT= 24150 LenC2= 4566 LenP2D= 15695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.68D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.929209352412 -465.013932788062 -0.084723435650 -465.154174605701 -0.140241817639 -465.160249182342 -0.006074576641 -465.173361119313 -0.013111936971 -465.173485131269 -0.000124011956 -465.173488414654 -0.000003283385 -465.173491343416 -0.000002928762 -465.173574064071 -0.000082720655 -465.173574184746 -0.000000120675 -465.173574199226 -0.000000014480 -465.173574251026 -0.000000051800 -465.173574257856 -0.000000006830 -465.173574257965 -0.000000000109 -465.173574258000 -0.000000000035 -465.173574257999 0.000000000000 -465.173574258 16 4.627131236213e+02 -2.267455509975e+03 7.464881960528e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016690. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.00D-15 1.19D-09 XBig12= 3.37D+02 1.38D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.00D-15 1.19D-09 XBig12= 6.87D+01 1.48D+00. 81 vectors produced by pass 2 Test12= 5.00D-15 1.19D-09 XBig12= 2.89D-01 6.87D-02. 81 vectors produced by pass 3 Test12= 5.00D-15 1.19D-09 XBig12= 3.63D-05 1.20D-03. 36 vectors produced by pass 4 Test12= 5.00D-15 1.19D-09 XBig12= 2.91D-09 5.12D-06. 3 vectors produced by pass 5 Test12= 5.00D-15 1.19D-09 XBig12= 1.09D-13 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 363 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.289 3.738 133.731 6.361 -2.342 77.286 169.283 2.401 290.554 5.768 -3.855 132.391 (Enter /mnt/data/applications/G09/g09/l716.exe) PT953.900S 2017-08-27T15:33:45.000+02:00 -18.75524 -9.95715 -9.94532 -9.92082 -9.91165 -9.90579 -9.90003 -9.89925 -9.89642 -9.89265 -9.89105 -0.94415 -0.75328 -0.69866 -0.69460 -0.66517 -0.63112 -0.60007 -0.54583 -0.54118 -0.48907 -0.47119 -0.44019 -0.42043 -0.41666 -0.40527 -0.38994 -0.37460 -0.35962 -0.35344 -0.34613 -0.34171 -0.34109 -0.33468 -0.31942 -0.29996 -0.29844 -0.28999 -0.27278 -0.24535 -0.20748 -0.20020 -0.06581 0.02393 0.04604 0.05473 0.07924 0.09101 0.09746 0.11003 0.11628 0.11841 0.12702 0.12885 0.13576 0.15033 0.15355 0.15768 0.16804 0.17595 0.18041 0.18733 0.19550 0.20041 0.20861 0.21076 0.22373 0.23444 0.24250 0.25621 0.25698 0.26964 0.28578 0.29937 0.30942 0.31911 0.32681 0.33255 0.34352 0.35166 0.37308 0.37829 0.38522 0.39285 0.39872 0.40776 0.41758 0.42457 0.45374 0.47093 0.47271 0.48828 0.49507 0.51840 0.52765 0.56274 0.57597 0.59648 0.62687 0.65878 0.69102 0.72276 0.75544 0.79440 0.86030 0.87385 0.87878 0.89925 0.92677 0.93764 0.94355 0.97474 1.02831 1.04301 1.05906 1.06650 1.09018 1.10680 1.12496 1.14778 1.15876 1.18566 1.18782 1.21335 1.24749 1.27884 1.29452 1.35900 1.36164 1.45420 1.65592 22.34459 22.42766 22.52491 22.58296 22.63245 22.64141 22.66021 22.67419 22.68360 22.71176 41.52502 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.315167 0.369311 -0.121164 -0.450710 -0.738135 -0.739595 -0.588132 0.603011 -0.211209 -0.749263 -0.580648 0.206917 0.243163 0.222192 0.232840 0.207799 0.227259 0.223863 0.209956 0.235153 0.223402 0.209054 0.208936 0.221739 0.221644 0.213415 0.214370 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.315167 0.369311 0.085753 0.014646 -0.070238 -0.070623 -0.155676 0.603011 -0.002274 -0.305879 -0.152864 0.00000 -2.57287501e-01 4.86071451e-01 7.74726831e-01 1.24288619e+02 3.73831161e+00 1.33731485e+02 6.36089037e+00 -2.34236010e+00 7.72862214e+01 -4.7245 0.0003 0.0004 0.0009 8.0551 17.0559 35.0886 41.0971 81.0264 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.4670 40.9881 81.0104 101.4161 129.9410 166.4530 171.0539 201.8584 264.3139 290.6603 323.8139 354.9574 387.0646 406.4932 420.2056 480.7175 507.1615 537.0823 642.4876 672.7992 709.5987 769.4226 783.2921 816.0427 862.1122 930.1412 935.4123 948.0649 956.5827 967.6569 980.8668 1006.3139 1017.9283 1027.0531 1038.2460 1085.8558 1113.5288 1132.0088 1160.2866 1251.8326 1257.6152 1264.6784 1295.4020 1319.6309 1330.6273 1337.2668 1387.7124 1397.4215 1413.2782 1424.2212 1442.3087 1451.5930 1460.8077 1474.8786 1482.7236 1485.9775 1495.1420 1608.4278 1648.6672 2977.5217 2978.7980 2984.3873 3013.1726 3032.6589 3037.1964 3065.9381 3071.6686 3076.9160 3088.1499 3091.5520 3092.7285 3105.4658 3106.0444 3194.9135 3205.1720 3.4710 3.3697 3.1537 2.9294 1.0626 3.0583 1.9588 1.1287 2.3723 2.7506 3.0931 2.3534 2.5581 2.8537 2.3055 2.5963 2.1702 2.3791 5.2369 1.4751 2.4905 1.5382 1.7930 2.0187 3.9847 1.3368 1.4171 1.3737 1.8300 1.4731 1.3872 1.2180 2.0438 1.6723 1.5166 1.6389 1.8221 2.2267 1.2972 2.4206 1.2712 1.2561 1.3556 1.4732 1.7205 1.8525 1.3212 1.2482 1.3558 1.9390 1.1935 1.0529 1.0594 1.0658 1.2915 1.0967 1.1019 3.7046 4.7436 1.0606 1.0369 1.0376 1.0621 1.0936 1.0920 1.0983 1.0979 1.1016 1.0783 1.0637 1.0992 1.0716 1.0977 1.1141 1.1141 0.0024 0.0033 0.0122 0.0178 0.0106 0.0499 0.0338 0.0271 0.0976 0.1369 0.1911 0.1747 0.2258 0.2778 0.2398 0.3535 0.3289 0.4043 1.2737 0.3934 0.7389 0.5365 0.6482 0.7920 1.7449 0.6814 0.7306 0.7275 0.9866 0.8127 0.7863 0.7267 1.2478 1.0393 0.9632 1.1386 1.3311 1.6811 1.0289 2.2350 1.1845 1.1836 1.3403 1.5116 1.7948 1.9518 1.4991 1.4361 1.5955 2.3173 1.4628 1.3072 1.3320 1.3660 1.6729 1.4268 1.4512 5.6467 7.5966 5.5399 5.4208 5.4449 5.6815 5.9257 5.9352 6.0830 6.1031 6.1448 6.0587 5.9899 6.1948 6.0891 6.2396 6.7002 6.7434 0.7985 0.4906 1.0253 0.2325 0.2019 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