Gaussian 09 GINC-KIMIK2105 CBGUSER 000161700 EM64L-G09RevD.01 5-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 160.12779999999998 0 1 AuxInfo=1/0/N:10,4,5,6,13,11,8,9,7,12,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s7;s8;s1s9s11;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s10;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20340.inp" -scrdir="/scratch/" chk=000161700.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000161700 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 16 12 12 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 1 1 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 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 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 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 R28 R29 R30 R31 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 13 13 13 12 13 3 4 5 6 7 8 14 15 16 17 18 19 20 21 22 9 10 11 23 12 24 25 26 27 12 28 29 30 31 1.361 1.4269 1.5377 1.544 1.5441 1.5456 1.3728 1.3737 1.0985 1.0969 1.0969 1.0962 1.0982 1.092 1.0977 1.096 1.0916 1.3949 1.4934 1.395 1.0813 1.3949 1.0874 1.0999 1.0885 1.0869 1.395 1.0848 1.0953 1.0952 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 A53 A54 A55 12 3 3 3 4 4 5 2 2 7 2 2 2 14 14 15 2 2 2 17 17 18 2 2 2 20 20 21 3 3 9 3 3 11 7 7 12 7 7 7 25 25 26 8 8 12 1 1 9 1 1 1 29 29 30 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 4 5 6 5 6 6 7 8 8 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 10 10 11 23 23 12 24 24 25 26 27 26 27 27 12 28 28 9 11 11 29 30 31 30 31 31 117.0769 109.6586 109.6688 113.8558 109.2063 107.1668 107.16 119.378 117.4219 123.2001 110.22 112.6546 112.6809 105.095 105.5521 110.128 112.3487 110.0049 114.6249 106.2742 109.051 103.8913 110.7106 111.4059 114.6457 106.8025 104.0979 108.6634 118.4138 122.5093 119.0769 118.3907 126.462 115.1471 120.0011 120.743 119.256 108.785 113.326 113.6743 103.0617 102.7965 113.9089 119.9971 116.2551 123.7478 120.017 119.9858 119.9972 111.5523 111.5592 107.1606 112.2873 106.9652 106.9596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 13 13 12 12 12 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 3 3 10 10 3 3 3 9 9 9 3 3 23 23 7 7 24 24 8 8 28 28 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 9 11 29 30 31 7 8 7 8 7 8 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 9 10 9 10 11 23 11 23 12 24 12 24 25 26 27 25 26 27 12 28 12 28 1 11 1 11 1 9 1 9 -179.9973 -0.0106 63.2358 -63.2402 179.9993 179.9655 0.013 60.0537 -119.8988 -59.9896 120.0578 -179.0907 -62.0607 63.2896 -58.8968 58.1332 -176.5165 56.8639 173.8939 -60.7558 31.6018 149.774 -93.6149 -88.5859 29.5864 146.1975 155.649 -86.1787 30.4324 -152.8973 -34.2018 89.7175 -31.4576 87.2379 -148.8428 85.655 -155.6495 -31.7302 -179.952 0.0359 -0.0022 179.9856 179.9669 -0.1781 0.0163 179.8713 -0.0108 179.9605 -179.999 -0.0277 177.02 -68.9866 63.1554 -2.9923 111.0012 -116.8568 -0.0172 179.9625 -179.8884 0.0913 179.9961 0.0095 0.0244 -179.9623 -179.9819 0.0048 0.04 -179.9734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6198 LenP2D= 21147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.72D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00208 0.00295 0.00479 0.01230 0.01332 0.01592 0.02070 0.02153 0.02158 0.02159 0.02171 0.02209 0.02258 0.02376 0.02919 0.05105 0.05194 0.05218 0.05358 0.05545 0.05623 0.05664 0.05766 0.06138 0.06669 0.07354 0.09929 0.10682 0.14369 0.15247 0.15653 0.15736 0.15941 0.15960 0.15995 0.15999 0.16000 0.16000 0.16000 0.16001 0.16007 0.16023 0.16036 0.16068 0.16098 0.16384 0.16484 0.19658 0.21497 0.23548 0.24097 0.24675 0.25288 0.27374 0.27809 0.28234 0.28720 0.32487 0.33401 0.33711 0.33840 0.33871 0.33914 0.34043 0.34074 0.34117 0.34135 0.34207 0.34211 0.34280 0.34467 0.34796 0.34995 0.35106 0.35483 0.35692 0.36061 0.40622 0.42134 0.43600 0.45756 0.46877 0.47260 0.48750 0.52714 0.65843 RFO step: Lambda=-1.95700956D-07. 1 2 3 0.00145192 0.00000176 0.00000000 0.00000169 0.00000024 0.00000024 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 R28 R29 R30 R31 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.65843 2.76514 2.94510 2.94216 2.94683 2.95087 2.72617 2.68053 2.08899 2.08953 2.08876 2.08932 2.09150 2.07932 2.09182 2.08874 2.08362 2.67241 2.88506 2.67022 2.06431 2.66980 2.07029 2.08582 2.09115 2.08088 2.66496 2.06769 2.09368 2.09357 2.07888 2.04285 1.95616 1.95120 1.92005 1.85129 1.85643 1.92548 2.16526 2.08116 2.03640 1.90100 1.95261 1.95928 1.87954 1.87232 1.89575 1.92997 1.91339 1.97044 1.88560 1.88718 1.87458 1.92136 1.92483 1.96914 1.88840 1.87931 1.87828 2.08319 2.18828 2.01129 2.16258 2.08198 2.03863 2.13605 2.09333 2.05380 1.92000 1.93756 1.98448 1.86806 1.87764 1.87129 2.06907 2.08695 2.12716 2.01748 2.18669 2.07902 1.94432 1.94404 1.83693 1.90932 1.91383 1.91416 3.13570 -0.00468 1.07363 -1.06350 -3.13665 3.04309 -0.12808 0.96713 -2.20403 -1.17850 1.93352 -3.11771 -1.04196 1.09460 -0.98378 1.09197 -3.05465 1.06646 -3.14098 -1.00442 0.96956 3.04677 -1.14732 -1.16753 0.90969 2.99878 3.11210 -1.09387 0.99522 -3.12989 -1.04740 1.05351 -1.00768 1.07481 -3.10747 0.99262 3.07512 -1.10716 3.10252 -0.07172 -0.01019 3.09875 -3.11058 0.03225 0.00359 -3.13676 0.01024 -3.13622 -3.10193 0.03480 2.82514 -1.39364 0.71809 -0.34791 1.71650 -2.45496 0.00349 -3.13952 -3.13931 0.00085 3.13975 -0.00297 0.00293 -3.13980 3.13647 -0.00387 -0.00366 3.13918 -0.00001 0.00002 0.00000 0.00002 -0.00005 0.00002 0.00003 0.00007 0.00002 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00003 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00005 0.00001 0.00000 0.00000 0.00002 0.00007 0.00001 -0.00006 0.00006 0.00003 -0.00005 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00008 -0.00001 -0.00002 -0.00005 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00005 -0.00002 0.00004 0.00005 0.00005 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00003 0.00005 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00001 0.00001 -0.00003 -0.00004 0.00015 0.00012 0.00008 0.00002 -0.00001 0.00001 0.00009 0.00001 0.00007 0.00003 -0.00005 0.00011 0.00008 0.00006 0.00002 0.00004 0.00002 0.00009 -0.00006 0.00012 0.00004 0.00004 0.00001 0.00001 0.00004 -0.00002 0.00010 -0.00015 0.00033 -0.00009 -0.00018 -0.00003 0.00012 -0.00006 -0.00005 -0.00002 -0.00004 0.00002 0.00003 -0.00002 0.00002 -0.00001 -0.00008 0.00012 0.00004 -0.00009 0.00002 -0.00021 0.00006 0.00021 -0.00002 0.00006 -0.00010 -0.00007 0.00019 -0.00011 0.00008 -0.00001 -0.00007 0.00009 -0.00004 -0.00006 -0.00004 0.00044 -0.00022 -0.00010 -0.00005 -0.00004 -0.00003 -0.00001 0.00004 -0.00008 0.00010 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00008 -0.00023 -0.00024 -0.00023 -0.00053 -0.00030 -0.00038 -0.00015 -0.00048 -0.00025 0.00219 0.00220 0.00221 0.00201 0.00201 0.00203 0.00185 0.00185 0.00187 0.00013 0.00012 0.00017 0.00015 0.00015 0.00020 0.00043 0.00042 0.00047 -0.00055 -0.00067 -0.00062 -0.00036 -0.00047 -0.00042 -0.00057 -0.00069 -0.00064 0.00012 0.00040 -0.00011 0.00018 -0.00009 -0.00013 0.00013 0.00008 0.00004 -0.00007 -0.00023 -0.00033 0.00222 0.00235 0.00246 0.00249 0.00262 0.00274 -0.00006 -0.00011 -0.00002 -0.00006 -0.00005 0.00003 0.00006 0.00013 0.00007 -0.00002 0.00011 0.00002 -0.00002 0.00004 -0.00008 0.00010 -0.00008 0.00007 -0.00006 0.00002 -0.00004 0.00001 0.00004 0.00002 -0.00002 0.00001 -0.00005 0.00004 0.00001 0.00000 -0.00010 -0.00005 0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00001 0.00006 -0.00002 -0.00002 0.00000 0.00002 0.00026 -0.00017 -0.00016 0.00018 -0.00001 0.00017 0.00000 0.00004 -0.00006 0.00003 0.00006 0.00006 -0.00013 0.00000 0.00003 -0.00002 -0.00005 0.00010 -0.00004 0.00006 -0.00016 0.00010 0.00006 0.00004 0.00020 -0.00011 -0.00005 -0.00015 -0.00004 -0.00003 0.00008 -0.00001 -0.00007 0.00007 0.00007 -0.00009 0.00003 0.00013 0.00001 -0.00021 0.00023 -0.00009 -0.00004 0.00002 -0.00005 0.00004 -0.00001 0.00007 -0.00006 0.00005 -0.00007 0.00017 -0.00004 -0.00008 -0.00003 0.00011 0.00014 -0.00042 -0.00035 -0.00038 -0.00068 -0.00050 -0.00044 -0.00026 -0.00046 -0.00028 0.00041 0.00049 0.00042 0.00010 0.00018 0.00011 0.00018 0.00025 0.00018 0.00092 0.00102 0.00119 0.00123 0.00133 0.00150 0.00104 0.00114 0.00131 0.00197 0.00190 0.00187 0.00198 0.00190 0.00187 0.00205 0.00197 0.00195 0.00046 0.00079 0.00028 0.00061 -0.00019 -0.00029 -0.00002 -0.00012 -0.00037 -0.00014 -0.00066 -0.00044 -0.00021 0.00016 -0.00004 0.00011 0.00048 0.00028 -0.00018 -0.00029 -0.00007 -0.00019 0.00019 0.00017 -0.00003 -0.00006 0.00008 0.00010 0.00019 0.00022 0.00000 0.00008 -0.00006 0.00012 -0.00011 0.00003 0.00009 0.00014 0.00004 0.00003 0.00003 0.00003 0.00007 0.00002 0.00002 0.00007 -0.00004 0.00012 -0.00002 0.00002 0.00004 0.00001 0.00004 0.00006 -0.00005 0.00013 0.00010 0.00002 0.00000 0.00002 0.00005 0.00025 -0.00007 -0.00031 0.00051 -0.00011 -0.00001 -0.00003 0.00016 -0.00012 -0.00003 0.00004 0.00002 -0.00011 0.00003 0.00001 0.00000 -0.00006 0.00003 0.00008 0.00010 -0.00026 0.00012 -0.00015 0.00009 0.00041 -0.00013 0.00000 -0.00025 -0.00011 0.00016 -0.00004 0.00007 -0.00007 0.00000 0.00016 -0.00013 -0.00003 0.00009 0.00045 -0.00043 0.00014 -0.00015 -0.00009 -0.00001 -0.00006 0.00007 -0.00008 0.00017 -0.00008 0.00004 -0.00008 0.00015 -0.00003 -0.00006 -0.00002 0.00012 0.00006 -0.00065 -0.00059 -0.00061 -0.00121 -0.00080 -0.00082 -0.00041 -0.00093 -0.00052 0.00260 0.00268 0.00263 0.00212 0.00220 0.00214 0.00203 0.00211 0.00205 0.00105 0.00115 0.00136 0.00138 0.00148 0.00170 0.00146 0.00156 0.00178 0.00142 0.00122 0.00125 0.00162 0.00143 0.00145 0.00148 0.00128 0.00130 0.00058 0.00119 0.00018 0.00079 -0.00028 -0.00043 0.00011 -0.00004 -0.00033 -0.00021 -0.00089 -0.00077 0.00201 0.00251 0.00242 0.00260 0.00310 0.00301 -0.00024 -0.00039 -0.00009 -0.00025 0.00014 0.00020 0.00002 0.00008 0.00014 0.00008 0.00030 0.00024 2.65843 2.76522 2.94504 2.94228 2.94672 2.95090 2.72626 2.68067 2.08903 2.08956 2.08878 2.08935 2.09157 2.07934 2.09184 2.08881 2.08358 2.67253 2.88504 2.67024 2.06435 2.66981 2.07033 2.08588 2.09110 2.08102 2.66506 2.06772 2.09367 2.09359 2.07894 2.04309 1.95610 1.95089 1.92056 1.85118 1.85642 1.92546 2.16543 2.08104 2.03638 1.90104 1.95263 1.95917 1.87957 1.87233 1.89575 1.92991 1.91342 1.97052 1.88570 1.88692 1.87470 1.92121 1.92492 1.96954 1.88828 1.87932 1.87803 2.08309 2.18844 2.01126 2.16266 2.08190 2.03863 2.13621 2.09319 2.05378 1.92009 1.93801 1.98405 1.86820 1.87749 1.87120 2.06905 2.08689 2.12724 2.01739 2.18685 2.07894 1.94435 1.94396 1.83708 1.90930 1.91378 1.91414 3.13582 -0.00463 1.07298 -1.06408 -3.13725 3.04188 -0.12888 0.96631 -2.20444 -1.17943 1.93300 -3.11510 -1.03928 1.09723 -0.98166 1.09416 -3.05251 1.06849 -3.13887 -1.00236 0.97061 3.04792 -1.14596 -1.16615 0.91117 3.00048 3.11357 -1.09231 0.99700 -3.12847 -1.04618 1.05475 -1.00606 1.07624 -3.10602 0.99410 3.07640 -1.10586 3.10309 -0.07053 -0.01002 3.09954 -3.11086 0.03183 0.00370 -3.13680 0.00991 -3.13643 -3.10282 0.03403 2.82715 -1.39113 0.72051 -0.34531 1.71960 -2.45194 0.00325 -3.13992 -3.13941 0.00061 3.13990 -0.00277 0.00295 -3.13972 3.13662 -0.00379 -0.00336 3.13942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000022 0.006508 0.001452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.106326e-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 R28 R29 R30 R31 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 13 13 13 12 13 3 4 5 6 7 8 14 15 16 17 18 19 20 21 22 9 10 11 23 12 24 25 26 27 12 28 29 30 31 1.4068 1.4632 1.5585 1.5569 1.5594 1.5615 1.4426 1.4185 1.1054 1.1057 1.1053 1.1056 1.1068 1.1003 1.1069 1.1053 1.1026 1.4142 1.5267 1.413 1.0924 1.4128 1.0956 1.1038 1.1066 1.1012 1.4102 1.0942 1.1079 1.1079 1.1001 -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 = 0.0|-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 A47 A48 A49 A50 A51 A52 A53 A54 A55 12 3 3 3 4 4 5 2 2 7 2 2 2 14 14 15 2 2 2 17 17 18 2 2 2 20 20 21 3 3 9 3 3 11 7 7 12 7 7 7 25 25 26 8 8 12 1 1 9 1 1 1 29 29 30 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 4 5 6 5 6 6 7 8 8 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 10 10 11 23 23 12 24 24 25 26 27 26 27 27 12 28 28 9 11 11 29 30 31 30 31 31 117.0465 112.0799 111.7955 110.0108 106.0708 106.3656 110.322 124.0605 119.2419 116.6773 108.9195 111.8761 112.2584 107.6897 107.2759 108.6182 110.5789 109.6292 112.8978 108.0368 108.1273 107.4056 110.0859 110.2845 112.8232 108.1976 107.6767 107.6177 119.3582 125.3792 115.2385 123.9069 119.2884 116.8046 122.3866 119.9387 117.6742 110.008 111.0142 113.7024 107.0319 107.5807 107.2168 118.5489 119.5735 121.8775 115.5929 125.288 119.1191 111.4011 111.3851 105.2482 109.3962 109.6546 109.6733 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 13 13 12 12 12 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 3 3 10 10 3 3 3 9 9 9 3 3 23 23 7 7 24 24 8 8 28 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 12 12 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 9 11 29 30 31 7 8 7 8 7 8 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 9 10 9 10 11 23 11 23 12 24 12 24 25 26 27 25 26 27 12 28 12 28 1 11 1 11 1 9 1 179.6623 -0.2683 61.5145 -60.9339 -179.7166 174.356 -7.3385 55.4126 -126.2819 -67.5231 110.7825 -178.6314 -59.7001 62.7162 -56.3663 62.5651 -175.0187 61.1036 -179.965 -57.5488 55.5516 174.5673 -65.7367 -66.8943 52.1213 171.8174 178.3103 -62.6741 57.0219 -179.3296 -60.0116 60.3615 -57.7359 61.5821 -178.0447 56.8731 176.1912 -63.4357 177.7612 -4.1092 -0.5841 177.5454 -178.2231 1.848 0.2059 -179.7229 0.5868 -179.6921 -177.7272 1.9939 161.8688 -79.8496 41.1435 -19.9335 98.3481 -140.6587 0.2001 -179.8815 -179.8695 0.049 179.8947 -0.1701 0.1676 -179.8972 179.7067 -0.2217 -0.2098 -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|-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 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:10,4,5,6,13,11,8,9,7,12,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s7;s8;s1s9s11;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s10;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.644044 0.000000 4.106549 1.537658 0.000000 6.316505 1.543988 2.519062 0.000000 6.340327 1.544055 2.519274 2.517247 0.000000 6.434751 1.545628 2.583749 2.486282 2.486227 0.000000 3.658635 2.513958 1.372784 3.805200 3.043985 3.127585 0.000000 3.658521 2.489373 1.373690 2.699933 3.550261 3.609145 2.415933 0.000000 2.386919 3.791704 2.377501 4.890518 4.336356 4.429240 1.394870 2.789771 0.000000 4.876726 2.930808 2.513611 4.455169 2.982288 3.050774 1.493366 3.791172 2.490073 0.000000 2.386637 3.775508 2.378066 4.089923 4.705736 4.781453 2.789757 1.394956 2.416045 4.282998 0.000000 1.361001 4.283063 2.745548 5.004166 5.024306 5.114544 2.415999 2.416118 1.394870 3.775899 1.394978 0.000000 1.426880 6.415246 4.922765 6.791473 7.211822 7.301014 4.793313 4.103110 3.671060 6.134473 2.708402 2.378285 0.000000 7.394117 2.182442 3.478874 1.098513 2.747455 2.691268 4.662790 3.796033 5.851695 5.058981 5.187581 6.068583 7.889862 0.000000 6.235856 2.211729 2.813730 1.096898 2.777607 3.470985 4.119850 2.667560 5.053062 4.923329 3.959383 4.988582 6.580339 1.742845 0.000000 6.253487 2.212020 2.824003 1.096854 3.495882 2.759777 4.128423 2.685697 5.065515 4.926245 3.978446 5.005188 6.599995 1.748121 1.798421 0.000000 5.922204 2.207465 2.601225 3.029158 1.096186 3.431971 3.010770 3.446728 4.088857 3.155244 4.419931 4.685617 6.762494 3.440223 2.911715 4.011604 0.000000 7.308118 2.179493 3.418140 2.543127 1.098156 2.947359 4.112997 4.258005 5.397127 4.037457 5.508589 5.986961 8.083718 2.353350 2.723182 3.604216 1.755635 0.000000 6.733559 2.231978 3.097838 3.435382 1.092010 2.581825 3.203272 4.325770 4.521152 2.606379 5.375296 5.455068 7.754946 3.546195 3.839984 4.327124 1.782012 1.724599 0.000000 7.413623 2.189499 3.483425 2.521158 2.951343 1.097691 4.190973 4.328454 5.491023 4.096131 5.596653 6.085286 8.188439 2.287962 3.572635 2.739344 3.990565 3.013940 3.096265 0.000000 6.078082 2.196990 2.690247 2.973030 3.424412 1.096014 3.140681 3.531119 4.241901 3.259321 4.538497 4.833287 6.907315 3.356588 3.972806 2.853331 4.243840 3.979924 3.538215 1.761173 0.000000 6.795688 2.233350 3.134816 3.420599 2.589388 1.091642 3.258671 4.360013 4.583258 2.660311 5.421934 5.513217 7.813036 3.519362 4.315807 3.828772 3.545276 3.112243 2.209591 1.726373 1.777267 0.000000 4.482449 2.769111 2.195869 2.332960 3.872312 3.907698 3.425727 1.081332 3.868309 4.707415 2.096941 3.360796 4.653201 3.390639 2.116793 2.136186 3.831767 4.333650 4.791891 4.385525 3.874617 4.812282 0.000000 2.617232 4.674449 3.371713 5.888495 5.052416 5.147787 2.163021 3.877061 1.087355 2.702000 3.396396 2.147203 4.035166 6.802563 6.080436 6.091955 4.784584 6.143195 5.043990 6.239473 4.944063 5.110409 4.955097 0.000000 4.788671 4.011884 3.393560 5.519697 4.018803 4.060070 2.120798 4.536351 2.532368 1.099900 4.742824 3.925686 6.155909 6.154607 5.949032 5.936764 4.060369 5.071478 3.556536 5.107173 4.125166 3.581020 5.535116 2.274014 0.000000 5.509330 3.044580 2.931956 4.538942 2.525175 3.364743 2.168445 4.221695 3.182791 1.088465 4.822051 4.405154 6.737590 5.017882 4.886305 5.219000 2.566906 3.519668 1.967235 4.283428 3.874205 2.864050 5.052628 3.381105 1.713380 0.000000 5.553444 2.971113 2.899382 4.468290 3.239529 2.524506 2.171432 4.200687 3.220810 1.086935 4.827489 4.434889 6.774200 4.941815 5.148305 4.828460 3.732318 4.174798 2.742237 3.521178 2.621937 1.948283 5.019171 3.441372 1.709034 1.823501 0.000000 2.692119 4.601477 3.339055 4.612543 5.564907 5.634545 3.872917 2.112255 3.422784 5.366281 1.084831 2.191855 2.406526 5.696998 4.341640 4.362180 5.244247 6.263664 6.324373 6.349771 5.351462 6.367538 2.334364 4.324213 5.816014 5.882300 5.886809 0.000000 2.093804 6.397418 4.972936 6.634168 7.075472 7.470235 5.013645 4.031819 4.033194 6.398846 2.717561 2.718627 1.095335 7.718698 6.251249 6.527289 6.512054 7.868296 7.716483 8.307847 7.209233 8.026054 4.445024 4.514668 6.524110 6.856026 7.122544 2.225956 0.000000 2.093794 6.398014 4.973207 6.635012 7.392960 7.166676 5.013803 4.032224 4.033299 6.399013 2.717824 2.718700 1.095213 7.723506 6.507123 6.271158 7.079308 8.223075 7.976484 7.985915 6.652530 7.775826 4.444690 4.514923 6.509077 7.099464 6.892173 2.225874 1.819111 0.000000 2.038817 7.447212 5.934041 7.877050 8.197026 8.290006 5.664920 5.182754 4.425278 6.915305 3.788358 3.273054 1.094923 8.975153 7.665109 7.684665 7.713354 9.097287 8.684348 9.206439 7.865164 8.745735 5.747841 4.564868 6.796237 7.525661 7.571240 3.484084 1.760258 1.760096 0.000000 1.6313797 0.4788509 0.4046238 -9.88406 -9.88388 -9.88334 -9.88313 -9.87456 -9.87261 -9.87002 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25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13220 0.85948 0.93822 0.87947 1.01222 1.14988 1.31466 0.17318 0.30936 0.47225 1.17434 0.81392 0.72656 0.49974 0.86518 0.86117 0.85564 -0.01512 -0.05670 -0.01729 1.17429 0.81376 0.75259 0.38552 0.90528 0.93395 0.79727 -0.10318 -0.18199 0.21061 1.17425 0.81417 0.72611 0.72582 0.91838 0.87420 0.91998 0.28890 0.15075 0.24112 1.17424 0.81421 0.72547 0.71523 0.91279 0.91999 0.88574 0.25260 0.20617 0.18564 1.17424 0.81421 0.72571 0.71125 0.90841 0.92083 0.88866 0.24002 0.20949 0.19114 1.17431 0.81381 0.75623 0.36050 0.92527 0.92596 0.77389 -0.11571 -0.17172 0.18908 1.17430 0.81388 0.74925 0.54891 0.93150 0.95707 0.76522 0.01339 0.18020 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-186.9217 0.0114 0.2245 2.7029 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 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:10,4,5,6,13,11,8,9,7,12,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s7;s8;s1s9s11;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s10;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.838858 0.000000 4.281334 1.558480 0.000000 6.560622 1.556925 2.584003 0.000000 6.616952 1.559395 2.581721 2.489964 0.000000 6.523317 1.561531 2.555934 2.496487 2.561534 0.000000 3.712583 2.651119 1.442625 3.956538 3.199349 3.264204 0.000000 3.756238 2.569190 1.418473 2.849188 3.709521 3.568465 2.435301 0.000000 2.385815 3.926759 2.466068 5.037488 4.534592 4.533251 1.414179 2.773047 0.000000 4.857178 3.201048 2.638635 4.724640 3.205738 3.455908 1.526708 3.884631 2.484334 0.000000 2.501985 3.901511 2.498982 4.250945 4.928911 4.783278 2.856782 1.413022 2.433894 4.376744 0.000000 1.406781 4.435191 2.878933 5.178269 5.264643 5.177587 2.477138 2.426941 1.412796 3.819157 1.410235 0.000000 1.463249 6.697640 5.184325 7.140414 7.588463 7.442352 4.922831 4.301820 3.719999 6.201528 2.890823 2.447887 0.000000 7.634143 2.182228 3.529122 1.105446 2.666767 2.715096 4.802543 3.947406 5.992637 5.326514 5.353283 6.241523 8.243638 0.000000 6.471490 2.220260 2.858326 1.105732 2.764834 3.489311 4.217223 2.832955 5.154601 5.101103 4.126404 5.141335 6.942991 1.785354 0.000000 6.477586 2.224738 2.887672 1.105323 3.484389 2.735237 4.292294 2.778957 5.208939 5.234276 4.083978 5.149518 6.911340 1.780302 1.795766 0.000000 6.458660 2.205932 2.802667 2.784591 1.105619 3.528094 3.416902 3.679748 4.569781 3.611108 4.789641 5.161990 7.353802 3.091594 2.602285 3.823309 0.000000 7.681698 2.194592 3.533208 2.643817 1.106775 2.819177 4.252400 4.566161 5.611722 4.152257 5.870556 6.311275 8.608942 2.341463 3.000921 3.666762 1.790281 0.000000 6.626401 2.231067 2.915684 3.480941 1.100327 2.820624 3.022581 4.234812 4.366020 2.522941 5.297675 5.347825 7.753966 3.660425 3.819660 4.383072 1.786090 1.778833 0.000000 7.608029 2.202487 3.520718 2.705638 2.779237 1.106943 4.281570 4.483714 5.598438 4.297743 5.776090 6.246969 8.500882 2.453264 3.739436 3.026381 3.807593 2.582590 3.105638 0.000000 6.360416 2.203824 2.800407 2.740986 3.524269 1.105316 3.589128 3.456028 4.642181 4.059826 4.569348 5.071219 7.149160 3.089964 3.767417 2.515073 4.378155 3.807815 3.857014 1.791995 0.000000 6.441949 2.233787 2.840505 3.491942 2.871746 1.102602 3.031293 4.045530 4.287944 2.811070 5.080896 5.176142 7.516521 3.732152 4.392458 3.779315 3.875323 3.252003 2.690924 1.783890 1.781905 0.000000 4.633863 2.744801 2.172889 2.388935 3.944407 3.756635 3.433449 1.092386 3.865008 4.795908 2.140579 3.399279 4.929419 3.468548 2.252184 2.102311 3.884512 4.604138 4.689751 4.494520 3.545368 4.477455 0.000000 2.546868 4.823628 3.462501 6.045083 5.259539 5.295029 2.178663 3.868397 1.095553 2.647630 3.413325 2.152661 4.006168 6.952631 6.182198 6.254506 5.307693 6.336492 4.892981 6.342467 5.450695 4.857826 4.960123 0.000000 4.733238 4.239036 3.504773 5.752491 4.304868 4.331914 2.168476 4.591628 2.550365 1.103771 4.807766 3.958085 6.161492 6.384687 6.133744 6.171631 4.676376 5.230494 3.562249 5.197080 4.803548 3.551610 5.585955 2.256899 0.000000 5.359193 3.484665 3.103748 4.939161 2.992718 4.013565 2.183357 4.340595 3.077399 1.106591 4.873388 4.353440 6.687170 5.461076 5.153036 5.632928 3.179633 3.921801 2.175418 4.701495 4.786654 3.475716 5.192054 3.185833 1.777181 0.000000 5.721056 2.991018 2.912008 4.542305 3.014171 2.800633 2.212459 4.271431 3.356313 1.101157 4.984746 4.610253 7.019346 4.968682 5.120705 5.040655 3.723089 3.757883 2.264672 3.516520 3.496712 1.949356 5.044992 3.592977 1.779070 1.777198 0.000000 2.809317 4.740997 3.473254 4.798301 5.811464 5.627903 3.950471 2.172550 3.440778 5.470812 1.094176 2.194485 2.606879 5.895250 4.556565 4.476931 5.599660 6.689745 6.281894 6.569296 5.297560 6.029411 2.445765 4.333619 5.880147 5.944150 6.063727 0.000000 2.133474 6.693332 5.239810 6.977330 7.492716 7.631759 5.157412 4.233814 4.089524 6.494975 2.878144 2.772573 1.107927 8.077594 6.614283 6.805662 7.113872 8.488344 7.759409 8.640962 7.407160 7.816385 4.727010 4.505313 6.594568 6.839647 7.343704 2.397205 0.000000 2.133233 6.670076 5.229675 6.992267 7.746865 7.275336 5.150666 4.224903 4.083182 6.502644 2.873359 2.768159 1.107870 8.085531 6.886172 6.597796 7.617473 8.710319 7.987243 8.317843 6.826469 7.420870 4.718059 4.500593 6.512777 7.113972 7.191448 2.397427 1.808353 0.000000 2.048908 7.701869 6.165305 8.213673 8.539796 8.402367 5.745532 5.367709 4.434659 6.901124 3.964340 3.328490 1.100097 9.314499 8.019499 7.996247 8.296586 9.584640 8.626009 9.478611 8.113865 8.393605 6.026227 4.480069 6.714553 7.371991 7.761081 3.700565 1.804888 1.805048 0.000000 1.5563092 0.4487367 0.3802185 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6167 LenP2D= 20942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.52D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.197511890608 -542.295337455582 -0.097825564974 -542.489383012884 -0.194045557302 -542.496291907859 -0.006908894975 -542.515530483630 -0.019238575771 -542.515933114152 -0.000402630521 -542.515945614963 -0.000012500811 -542.515953258087 -0.000007643124 -542.516049431110 -0.000096173022 -542.516049380405 0.000000050704 -542.516049678622 -0.000000298217 -542.516049719482 -0.000000040860 -542.516049731007 -0.000000011525 -542.516049731137 -0.000000000130 -542.516049731173 -0.000000000036 -542.516049731166 0.000000000007 -542.516049731 16 5.406848477418e+02 -2.901023144863e+03 9.982262191329e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502843. IVT= 103604 IEndB= 103604 NGot= 2818572288 MDV= 2722398094 LenX= 2722398094 LenY= 2722370097 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.06012213e-02 -5.04774778e-01 -4.70508988e-03 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 8 6 6 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 1 1 0.024431122 0.029027381 0.000132636 -0.007091166 -0.000579059 -0.002390843 -0.061933083 -0.023281126 0.005091772 -0.012976750 -0.001829976 -0.002987502 -0.011754993 -0.009470817 -0.014175463 -0.003430862 -0.004841302 0.012258349 0.015440240 0.025054365 0.000430521 0.031567489 -0.007808039 0.000253710 0.008367564 0.012480760 -0.000123738 0.020192294 0.028366073 0.001253691 -0.003814981 -0.017102971 -0.000377462 -0.006895528 -0.015963067 -0.000205726 0.019200159 -0.002000204 -0.000047930 -0.006358390 0.002431655 0.000142381 0.005109792 -0.002440304 -0.003079626 0.004670166 -0.001958757 0.003318984 0.004148637 0.000678130 -0.004122004 -0.005065429 -0.005762957 -0.001535368 0.002276999 0.005795909 0.002467068 -0.004212644 -0.006073997 0.000256613 0.003187368 0.000297743 0.005794684 0.002074121 0.006519280 -0.001999816 -0.008690291 -0.002048506 0.000139190 0.002880165 0.004545576 0.000110330 0.006476558 0.004060528 0.000102541 -0.010421030 -0.002981112 -0.002220649 -0.011269981 -0.003671736 0.001501796 0.007285751 -0.001234116 -0.000011708 -0.003543639 -0.007868573 -0.003933016 -0.003549361 -0.007936580 0.003941061 0.003699704 0.005595801 0.000015523 0.061933083 0.011438439 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -542.544137447176 -542.544469548760 -0.000332101584 -542.544469487872 0.000000060888 -542.544581636662 -0.000112148790 -542.544581603985 0.000000032677 -542.544581870606 -0.000000266621 -542.544581929800 -0.000000059194 -542.544581933798 -0.000000003998 -542.544581934183 -0.000000000385 -542.544581934241 -0.000000000058 -542.544581934253 -0.000000000012 -542.544581934 11 5.396442520118e+02 -2.860142752921e+03 9.784034131151e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502843. IVT= 103604 IEndB= 103604 NGot= 2818572288 MDV= 2722398094 LenX= 2722398094 LenY= 2722370097 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= 13861 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 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 V V V V V V V V V V V V V V V V V -18.784142 -9.952191 -9.945386 -9.915877 -9.909526 -9.899624 -9.894918 -9.893123 -9.888495 -9.885266 -9.878385 -9.877294 -9.875683 -0.959106 -0.772618 -0.729716 -0.691111 -0.670704 -0.622305 -0.613812 -0.610140 -0.607344 -0.537687 -0.520368 -0.484112 -0.462391 -0.426788 -0.418573 -0.406151 -0.386992 -0.384881 -0.382911 -0.372107 -0.364111 -0.358445 -0.350742 -0.333045 -0.329946 -0.322082 -0.320190 -0.310997 -0.305170 -0.286908 -0.274576 -0.274014 -0.265820 -0.256740 -0.209257 -0.180416 -0.026724 -0.015860 0.050042 0.078939 0.096660 0.097910 0.100635 0.110279 0.113627 0.125719 0.127135 0.140087 0.146785 0.150613 0.155340 0.163481 0.169334 0.170650 0.173090 0.177080 0.182065 0.195240 0.202449 0.206736 0.213140 0.219264 0.228525 0.235358 0.236930 0.241306 0.260330 0.274045 0.293995 0.296081 0.297107 0.304214 0.311257 0.317919 0.324521 0.338137 0.341497 0.347181 0.363660 0.377050 0.385302 0.389835 0.395182 0.401170 0.408899 0.415197 0.420981 0.435329 0.439483 0.465254 0.474799 0.475817 0.483772 0.489104 0.507786 0.514555 0.550770 0.564342 0.585900 0.598395 0.632224 0.637060 0.683624 0.719935 0.740152 0.756935 0.786079 0.795931 0.851673 0.878256 0.893784 0.919992 0.946395 0.972209 0.978326 0.994741 1.020396 1.046320 1.047484 1.067245 1.081780 1.091776 1.097582 1.103110 1.126903 1.155196 1.156499 1.162256 1.177643 1.195377 1.219667 1.242006 1.253127 1.282304 1.318549 1.339859 1.371461 1.442692 1.506878 1.797663 22.322180 22.517707 22.552282 22.590999 22.605326 22.636735 22.649300 22.658449 22.700236 22.723397 22.743973 22.817191 41.566946 29.116567 15.956435 15.958376 15.961068 15.956037 15.955708 15.954054 15.953914 15.953173 15.955493 15.956087 15.956495 15.956321 2.538748 1.474891 1.411840 1.510729 1.621675 1.598161 1.486143 1.332408 1.367549 1.502625 1.524006 1.358684 1.467748 1.267691 1.181582 1.149743 1.191075 1.035105 1.132537 0.958078 1.104296 1.211885 1.328071 1.018487 1.194061 1.130560 1.124865 1.079913 1.505045 1.233352 1.779383 1.443313 1.598353 1.533938 1.172392 1.663465 1.385840 1.620960 1.876172 1.082423 1.175414 1.303870 1.497773 1.051582 1.174969 1.151009 1.140483 0.980014 1.129740 1.226021 1.273114 1.094521 1.168073 1.234737 1.193086 1.250840 1.264761 1.249168 1.712240 1.204557 1.118070 1.237217 1.449553 1.210273 1.231420 1.320344 1.317354 1.448450 1.735845 1.690422 1.240893 1.148185 1.364993 1.902004 1.384402 1.612410 1.599122 1.876783 1.857301 1.713058 1.566055 1.980229 1.917178 1.173099 1.909816 2.473623 2.268249 2.175734 1.787096 1.965233 2.128262 1.794319 2.215810 1.774583 1.964878 1.941192 1.987417 1.926826 1.789775 1.945435 3.265455 2.563847 2.135570 2.427133 2.280319 2.137129 2.474026 2.755583 2.698466 2.699540 2.996874 3.111493 2.903174 2.815676 3.098726 2.941630 2.921265 2.742440 2.522959 2.692117 2.705022 2.879915 2.677968 2.761190 2.715585 2.663840 2.886089 2.645368 2.691978 2.791305 2.830473 2.639477 2.673531 2.645741 2.865852 2.980748 2.663508 3.055546 3.023344 5.373586 57.410324 57.390733 57.412587 57.404031 57.401315 57.396909 57.397164 57.395319 57.401603 57.388043 57.398026 57.385459 105.841518 5.396442520118D+02 PT1992.200S Tue Sep 5 09:41:28 2017 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 28 29 30 31 O C C 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 H H -0.240915 0.292557 0.311910 -0.833671 -0.792083 -0.783974 0.368374 -0.391138 -0.592342 -0.892792 -0.481040 0.362618 -0.561753 0.230273 0.224212 0.223894 0.235803 0.221609 0.226336 0.220988 0.233596 0.222281 0.263149 0.256457 0.233821 0.251978 0.252456 0.247448 0.221075 0.221161 0.247713 0.00000 -9.89962 -9.89492 -9.89312 -9.88849 -9.88527 -9.87838 -9.87729 -9.87568 -0.95911 -0.77262 -0.72972 -0.69111 -0.67070 -0.62230 -0.61381 -0.61014 -0.60734 -0.53769 -0.52037 -0.48411 -0.46239 -0.42679 -0.41857 -0.40615 -0.38699 -0.38488 -0.38291 -0.37211 -0.36411 -0.35845 -0.35074 -0.33305 -0.32995 -0.32208 -0.32019 -0.31100 -0.30517 -0.28691 -0.27458 -0.27401 -0.26582 -0.25674 -0.20926 -0.18042 -0.02672 -0.01586 0.05004 0.07894 0.09666 0.09791 0.10064 0.11028 0.11363 0.12572 0.12713 0.14009 0.14678 0.15061 0.15534 0.16348 0.16933 0.17065 0.17309 0.17708 0.18206 0.19524 0.20245 0.20674 0.21314 0.21926 0.22852 0.23536 0.23693 0.24131 0.26033 0.27404 0.29399 0.29608 0.29711 0.30421 0.31126 0.31792 0.32452 0.33814 0.34150 0.34718 0.36366 0.37705 0.38530 0.38984 0.39518 0.40117 0.40890 0.41520 0.42098 0.43533 0.43948 0.46525 0.47480 0.47582 0.48377 0.48910 0.50779 0.51456 0.55077 0.56434 0.58590 0.59839 0.63222 0.63706 0.68362 0.71993 0.74015 0.75693 0.78608 0.79593 0.85167 0.87826 0.89378 0.91999 0.94640 0.97221 0.97833 0.99474 1.02040 1.04632 1.04748 1.06725 1.08178 1.09178 1.09758 1.10311 1.12690 1.15520 1.15650 1.16226 1.17764 1.19538 1.21967 1.24201 1.25313 1.28230 1.31855 1.33986 1.37146 1.44269 1.50688 1.79766 22.32218 22.51771 22.55228 22.59100 22.60533 22.63673 22.64930 22.65845 22.70024 22.72340 22.74397 22.81719 41.56695 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13233 0.85936 0.94525 0.90137 0.97702 1.13672 1.31499 0.18390 0.33457 0.48270 1.17441 0.81397 0.72347 0.53114 0.84608 0.85623 0.85088 0.06199 -0.00748 0.00709 1.17441 0.81388 0.74780 0.46392 0.89092 0.89943 0.78165 -0.14386 -0.18922 0.20800 1.17428 0.81421 0.72458 0.71441 0.91415 0.86708 0.91639 0.25506 0.14185 0.22923 1.17427 0.81425 0.72369 0.71809 0.89953 0.91827 0.88294 0.20485 0.21464 0.18232 1.17428 0.81424 0.72509 0.70345 0.90534 0.91751 0.87214 0.21022 0.22544 0.15891 1.17442 0.81387 0.75273 0.44018 0.90867 0.89781 0.75831 -0.10019 -0.16589 0.21467 1.17437 0.81394 0.74872 0.57938 0.91556 0.94166 0.75893 0.01123 0.17029 0.26855 1.17433 0.81398 0.74646 0.56603 0.91577 0.92307 0.79588 0.11287 0.23289 0.26269 1.17419 0.81426 0.72232 0.74459 0.92697 0.88036 0.92254 0.24538 0.19285 0.22847 1.17430 0.81407 0.74244 0.54405 0.92471 0.91089 0.80778 0.10295 0.10210 0.29252 1.17446 0.81398 0.77560 0.32103 0.76293 0.96021 0.80913 -0.05475 -0.08496 0.20029 1.17435 0.81432 0.74811 0.68475 0.85227 0.82011 0.96257 0.16307 0.12719 0.18901 0.51208 0.27161 0.51143 0.26726 0.51277 0.27366 0.51070 0.26640 0.51136 0.28464 0.51690 0.24071 0.51113 0.28170 0.51078 0.26676 0.51555 0.27069 0.52054 0.23496 0.51332 0.23821 0.51273 0.25589 0.50905 0.25301 0.51383 0.26282 0.51626 0.24649 0.51196 0.26942 0.51193 0.26929 0.51334 0.24462 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 28 29 30 31 O C C 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 H H -0.268200 0.142230 0.353080 -0.751237 -0.732853 -0.706624 0.305415 -0.382626 -0.543965 -0.851929 -0.415802 0.322088 -0.535754 0.216312 0.221310 0.213571 0.222898 0.204005 0.242382 0.207163 0.222464 0.213762 0.244495 0.248469 0.231374 0.237940 0.223354 0.237252 0.218612 0.218775 0.242038 0.00000 6.85458856e-03 -5.00241304e-01 -1.98960247e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0174 -1.2715 -0.0051 1.2716 -70.9124 -75.6387 -83.4543 -6.7171 0.4492 -0.5303 5.7561 1.0298 -6.7859 -6.7171 0.4492 -0.5303 70.8914 8.4643 -0.3138 13.1252 -26.9123 2.5080 8.1038 0.2855 0.5683 -0.1772 -2671.4715 -841.7737 -286.6589 -103.8721 -7.6363 -21.2996 13.4909 -10.5766 12.5133 -639.4484 -560.1617 -194.4759 4.4941 -4.3451 -7.3922 0 -542.5445819 8.595E-9 2.63E-5 4.2795055,0.7656144,-5.0451199,-4.9939867,0.3339883,-0.3942888 C01 [X(C12H18O1)] 0.0068546 -0.5002413 -0.0019896 @ -0.000049863 -0.000013297 0.000020353 0.000025114 0.000019240 0.000022110 -0.000057788 0.000035408 -0.000004445 -0.000016205 -0.000009159 -0.000019955 0.000022797 -0.000013913 0.000062400 -0.000028583 0.000020326 -0.000062707 -0.000076669 0.000039711 -0.000005119 0.000046352 -0.000043698 -0.000009763 0.000041022 -0.000042918 0.000000256 0.000065157 -0.000013595 -0.000058373 -0.000028461 -0.000028146 -0.000010634 0.000056042 0.000049927 0.000003256 0.000014059 0.000008302 -0.000011604 -0.000018653 -0.000001090 -0.000010187 0.000022311 -0.000000659 -0.000007123 -0.000019741 0.000004595 0.000011193 0.000015567 0.000015144 -0.000012212 -0.000021273 -0.000007997 0.000005780 0.000033930 0.000022877 -0.000028920 -0.000003399 -0.000013044 -0.000002391 0.000004704 0.000009324 0.000030497 -0.000017565 -0.000038652 0.000045576 -0.000006317 -0.000005702 -0.000011500 -0.000000818 0.000014726 -0.000005451 0.000005048 0.000020921 0.000016453 -0.000028442 0.000000702 -0.000002914 0.000001661 0.000005764 0.000015479 -0.000005019 -0.000012947 0.000013337 0.000003730 -0.000007170 0.000006925 -0.000002060 -0.000003212 0.000009722 0.000023363 -0.000011772 -0.000000039 160.12779999999998 AuxInfo=1/0/N:10,4,5,6,13,11,8,9,7,12,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s7;s8;s1s9s11;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s10;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000161700 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:10,4,5,6,13,11,8,9,7,12,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s7;s8;s1s9s11;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s10;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10872.inp" -scrdir="/scratch/" chk=000161700-Freq.chk nprocshared=8 mem=21GB #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 000161700 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 16 12 12 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 1 1 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 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 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 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 0.000037 0.022025 0.007086 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.497562e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 799.5505513116 166 384 166 49 49 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 31 31 31 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 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:10,4,5,6,13,11,8,9,7,12,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s7;s8;s1s9s11;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s10;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.838857 0.000000 4.281334 1.558480 0.000000 6.560622 1.556926 2.584003 0.000000 6.616951 1.559395 2.581720 2.489963 0.000000 6.523317 1.561531 2.555933 2.496487 2.561533 0.000000 3.712583 2.651118 1.442625 3.956538 3.199348 3.264203 0.000000 3.756238 2.569189 1.418473 2.849188 3.709520 3.568464 2.435300 0.000000 2.385815 3.926758 2.466068 5.037488 4.534591 4.533250 1.414179 2.773046 0.000000 4.857177 3.201049 2.638636 4.724641 3.205738 3.455908 1.526708 3.884631 2.484333 0.000000 2.501985 3.901511 2.498982 4.250945 4.928910 4.783278 2.856782 1.413021 2.433894 4.376744 0.000000 1.406780 4.435191 2.878934 5.178269 5.264643 5.177587 2.477139 2.426940 1.412797 3.819157 1.410235 0.000000 1.463249 6.697639 5.184325 7.140414 7.588462 7.442352 4.922831 4.301820 3.719999 6.201527 2.890822 2.447887 0.000000 7.634144 2.182229 3.529122 1.105446 2.666767 2.715096 4.802543 3.947407 5.992637 5.326515 5.353284 6.241524 8.243638 0.000000 6.471489 2.220260 2.858325 1.105732 2.764833 3.489311 4.217222 2.832956 5.154600 5.101103 4.126404 5.141335 6.942991 1.785354 0.000000 6.477585 2.224737 2.887671 1.105322 3.484388 2.735236 4.292293 2.778957 5.208939 5.234276 4.083977 5.149518 6.911340 1.780303 1.795766 0.000000 6.458659 2.205933 2.802667 2.784591 1.105619 3.528093 3.416901 3.679748 4.569780 3.611108 4.789640 5.161990 7.353801 3.091594 2.602284 3.823308 0.000000 7.681698 2.194593 3.533208 2.643817 1.106775 2.819177 4.252399 4.566161 5.611722 4.152258 5.870556 6.311276 8.608941 2.341463 3.000921 3.666761 1.790281 0.000000 6.626400 2.231067 2.915683 3.480941 1.100327 2.820623 3.022581 4.234811 4.366020 2.522941 5.297675 5.347825 7.753965 3.660425 3.819659 4.383071 1.786090 1.778833 0.000000 7.608028 2.202487 3.520717 2.705637 2.779236 1.106942 4.281569 4.483714 5.598437 4.297743 5.776089 6.246969 8.500881 2.453263 3.739436 3.026380 3.807593 2.582590 3.105638 0.000000 6.360416 2.203824 2.800407 2.740986 3.524268 1.105316 3.589127 3.456028 4.642181 4.059827 4.569348 5.071220 7.149160 3.089964 3.767417 2.515074 4.378155 3.807816 3.857014 1.791994 0.000000 6.441948 2.233786 2.840505 3.491942 2.871745 1.102603 3.031292 4.045529 4.287944 2.811070 5.080895 5.176142 7.516520 3.732152 4.392457 3.779314 3.875322 3.252004 2.690923 1.783890 1.781905 0.000000 4.633863 2.744801 2.172889 2.388936 3.944407 3.756635 3.433449 1.092387 3.865008 4.795909 2.140579 3.399279 4.929419 3.468548 2.252185 2.102311 3.884512 4.604138 4.689751 4.494520 3.545369 4.477454 0.000000 2.546868 4.823628 3.462501 6.045084 5.259538 5.295029 2.178664 3.868397 1.095553 2.647630 3.413325 2.152662 4.006167 6.952632 6.182198 6.254506 5.307693 6.336492 4.892981 6.342467 5.450696 4.857826 4.960123 0.000000 4.733238 4.239037 3.504774 5.752492 4.304868 4.331914 2.168477 4.591628 2.550366 1.103770 4.807767 3.958086 6.161492 6.384687 6.133744 6.171631 4.676376 5.230494 3.562249 5.197080 4.803548 3.551610 5.585956 2.256899 0.000000 5.359193 3.484665 3.103748 4.939161 2.992718 4.013565 2.183357 4.340595 3.077398 1.106592 4.873388 4.353441 6.687169 5.461076 5.153036 5.632928 3.179634 3.921801 2.175418 4.701495 4.786654 3.475716 5.192055 3.185833 1.777181 0.000000 5.721056 2.991018 2.912008 4.542305 3.014171 2.800633 2.212459 4.271431 3.356313 1.101157 4.984746 4.610253 7.019345 4.968683 5.120706 5.040655 3.723089 3.757884 2.264672 3.516520 3.496712 1.949356 5.044992 3.592977 1.779070 1.777198 0.000000 2.809317 4.740996 3.473254 4.798301 5.811464 5.627902 3.950471 2.172549 3.440778 5.470813 1.094176 2.194485 2.606879 5.895250 4.556564 4.476931 5.599659 6.689744 6.281894 6.569295 5.297560 6.029410 2.445764 4.333620 5.880148 5.944150 6.063727 0.000000 2.133474 6.693331 5.239810 6.977330 7.492715 7.631759 5.157412 4.233814 4.089524 6.494975 2.878144 2.772572 1.107927 8.077594 6.614283 6.805662 7.113871 8.488343 7.759409 8.640961 7.407160 7.816384 4.727010 4.505313 6.594568 6.839646 7.343704 2.397205 0.000000 2.133233 6.670075 5.229675 6.992267 7.746865 7.275335 5.150666 4.224902 4.083182 6.502644 2.873359 2.768158 1.107870 8.085531 6.886172 6.597795 7.617472 8.710319 7.987243 8.317842 6.826469 7.420869 4.718059 4.500593 6.512777 7.113972 7.191448 2.397427 1.808353 0.000000 2.048908 7.701868 6.165305 8.213673 8.539795 8.402367 5.745532 5.367708 4.434659 6.901124 3.964340 3.328490 1.100097 9.314499 8.019498 7.996247 8.296586 9.584639 8.626008 9.478610 8.113865 8.393604 6.026226 4.480069 6.714552 7.371990 7.761081 3.700566 1.804888 1.805048 0.000000 C12H18O 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 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:10,4,5,6,13,11,8,9,7,12,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s7;s8;s1s9s11;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s10;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5563093 0.4487368 0.3802186 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= 6555 NPrTT= 32712 LenC2= 6167 LenP2D= 20942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.52D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.254258166327 -542.349879548732 -0.095621382404 -542.527187286609 -0.177307737877 -542.527731952103 -0.000544665494 -542.544063594674 -0.016331642571 -542.544510681794 -0.000447087120 -542.544521522380 -0.000010840585 -542.544527431948 -0.000005909568 -542.544593212177 -0.000065780229 -542.544593247997 -0.000000035820 -542.544593426882 -0.000000178885 -542.544593483466 -0.000000056584 -542.544593491464 -0.000000007998 -542.544593491673 -0.000000000209 -542.544593491724 -0.000000000052 -542.544593491716 0.000000000008 -542.544593492 16 5.396441748828e+02 -2.860142674768e+03 9.784033550821e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503123. IVT= 103884 IEndB= 103884 NGot= 2818572288 MDV= 2722397814 LenX= 2722397814 LenY= 2722369817 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408272. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.97D-15 1.04D-09 XBig12= 2.82D+02 1.13D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.97D-15 1.04D-09 XBig12= 9.20D+01 2.03D+00. 93 vectors produced by pass 2 Test12= 5.97D-15 1.04D-09 XBig12= 3.51D-01 6.77D-02. 93 vectors produced by pass 3 Test12= 5.97D-15 1.04D-09 XBig12= 1.16D-04 1.24D-03. 44 vectors produced by pass 4 Test12= 5.97D-15 1.04D-09 XBig12= 9.14D-09 8.55D-06. 3 vectors produced by pass 5 Test12= 5.97D-15 1.04D-09 XBig12= 4.71D-13 4.70D-08. 2 vectors produced by pass 6 Test12= 5.97D-15 1.04D-09 XBig12= 3.25D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 421 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.669 -3.560 133.669 0.436 0.193 87.945 298.989 -2.466 253.205 0.985 1.397 138.632 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1053.400S Tue Sep 5 09:43:42 2017 -18.78414 -9.95219 -9.94539 -9.91588 -9.90953 -9.89963 -9.89492 -9.89313 -9.88850 -9.88527 -9.87838 -9.87729 -9.87568 -0.95911 -0.77262 -0.72972 -0.69111 -0.67071 -0.62231 -0.61381 -0.61014 -0.60734 -0.53769 -0.52037 -0.48411 -0.46239 -0.42679 -0.41858 -0.40615 -0.38699 -0.38488 -0.38291 -0.37211 -0.36411 -0.35845 -0.35074 -0.33305 -0.32995 -0.32208 -0.32019 -0.31100 -0.30517 -0.28691 -0.27458 -0.27401 -0.26582 -0.25674 -0.20926 -0.18042 -0.02673 -0.01586 0.05004 0.07894 0.09666 0.09791 0.10063 0.11027 0.11363 0.12572 0.12713 0.14009 0.14678 0.15061 0.15534 0.16348 0.16933 0.17065 0.17309 0.17708 0.18206 0.19524 0.20245 0.20673 0.21314 0.21926 0.22852 0.23536 0.23693 0.24131 0.26032 0.27404 0.29399 0.29608 0.29710 0.30421 0.31126 0.31792 0.32452 0.33814 0.34150 0.34718 0.36365 0.37705 0.38531 0.38983 0.39518 0.40117 0.40889 0.41519 0.42099 0.43532 0.43948 0.46525 0.47479 0.47581 0.48377 0.48912 0.50778 0.51454 0.55076 0.56436 0.58589 0.59839 0.63222 0.63706 0.68361 0.71994 0.74016 0.75692 0.78608 0.79593 0.85168 0.87826 0.89378 0.91999 0.94640 0.97221 0.97832 0.99474 1.02040 1.04632 1.04748 1.06725 1.08178 1.09177 1.09758 1.10311 1.12690 1.15520 1.15650 1.16225 1.17764 1.19537 1.21967 1.24201 1.25313 1.28231 1.31855 1.33986 1.37146 1.44270 1.50688 1.79765 22.32218 22.51771 22.55228 22.59100 22.60532 22.63673 22.64930 22.65845 22.70023 22.72339 22.74397 22.81719 41.56695 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 28 29 30 31 O C C 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 H H -0.268203 0.142347 0.352961 -0.751318 -0.732892 -0.706633 0.305553 -0.382642 -0.543981 -0.851977 -0.415821 0.322090 -0.535741 0.216339 0.221314 0.213586 0.222909 0.204017 0.242392 0.207176 0.222466 0.213754 0.244485 0.248468 0.231376 0.237943 0.223357 0.237259 0.218604 0.218776 0.242037 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.268203 0.142347 0.352961 -0.100079 -0.063574 -0.063238 0.305553 -0.138157 -0.295512 -0.159302 -0.178562 0.322090 0.143676 0.00000 3.53628720e-04 -4.99544859e-01 -2.72517981e-02 1.81668783e+02 -3.55984547e+00 1.33669395e+02 4.35882044e-01 1.92891448e-01 8.79452136e+01 -15.8778 -7.1246 -0.0008 -0.0006 -0.0004 3.6675 57.0133 82.4198 96.0709 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 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|A|A|A|A|A|A|A|A|A|A|A|A 56.9465 82.2630 96.0658 141.8038 157.4869 181.6246 208.4236 215.9532 232.5975 248.5966 268.3203 292.0512 324.7868 338.8783 349.7624 372.8357 420.0990 434.7174 471.7262 481.6176 550.8496 559.3906 594.9652 627.7925 714.7853 743.4629 807.2262 820.2475 878.6253 902.8659 917.5827 923.6469 936.1840 937.6893 982.4438 1017.5638 1021.0755 1030.1287 1041.3184 1074.4546 1111.6720 1138.8240 1150.0520 1183.2733 1203.3035 1215.8479 1237.7847 1261.2658 1292.6420 1360.3243 1371.5636 1374.3883 1393.8372 1402.1812 1411.7846 1435.1346 1454.9011 1463.8658 1463.9577 1465.8488 1472.8214 1474.0549 1484.4970 1485.5154 1487.5716 1500.9642 1506.0047 1573.6024 1623.3148 2954.6089 2972.7837 2975.8985 2981.9338 2984.6845 3040.3475 3062.1895 3064.0605 3064.5532 3072.8860 3074.9385 3090.0743 3099.6506 3115.5424 3120.8279 3140.7364 3150.3852 3176.1376 2.8644 2.5540 3.3027 1.1796 1.3747 2.0381 1.4820 1.4701 1.7211 2.1028 2.0823 3.1654 1.8047 2.6155 1.4418 2.5042 2.9886 2.9673 3.0387 2.9100 5.1347 3.1388 2.8045 3.9520 6.0541 3.2717 1.4311 2.6545 1.4668 5.0582 1.7605 1.6974 1.2763 1.2739 1.9554 1.4051 1.4029 2.3659 1.5403 3.5827 1.2608 1.6930 1.4341 1.9359 2.9981 1.7909 3.3437 3.3291 1.4214 7.6640 1.1958 1.2033 1.2077 1.4197 2.1714 1.1944 1.0880 1.0523 1.1086 1.0539 1.0553 1.1506 1.0986 1.2380 1.1812 1.3029 1.0734 6.4386 6.5018 1.0331 1.0353 1.0369 1.0386 1.0403 1.1037 1.0989 1.0958 1.0990 1.0996 1.0987 1.0987 1.0961 1.0945 1.0990 1.0912 1.0872 1.0935 0.0055 0.0102 0.0180 0.0140 0.0201 0.0396 0.0379 0.0404 0.0549 0.0766 0.0883 0.1591 0.1122 0.1770 0.1039 0.2051 0.3108 0.3304 0.3984 0.3977 0.9180 0.5787 0.5849 0.9177 1.8224 1.0655 0.5494 1.0523 0.6672 2.4293 0.8733 0.8532 0.6590 0.6599 1.1120 0.8572 0.8618 1.4792 0.9841 2.4369 0.9180 1.2937 1.1175 1.5970 2.5577 1.5599 3.0184 3.1203 1.3994 8.3559 1.3254 1.3392 1.3824 1.6445 2.5499 1.4494 1.3569 1.3286 1.3999 1.3343 1.3487 1.4730 1.4264 1.6096 1.5400 1.7295 1.4344 9.3936 10.0947 5.3135 5.3908 5.4104 5.4412 5.4602 6.0111 6.0710 6.0616 6.0809 6.1173 6.1208 6.1809 6.2047 6.2594 6.3067 6.3416 6.3577 6.4996 1.9889 0.0366 6.1149 0.3252 1.2347 1.9067 0.1813 0.3330 0.1325 0.3714 0.7669 1.8849 0.2470 0.5335 0.6261 1.1375 0.8987 0.2156 7.2724 1.4854 1.2956 7.5021 6.0044 6.4047 4.0103 0.1049 35.6254 7.8298 21.4959 2.7686 1.7519 3.0599 0.1808 0.1005 10.1754 1.9765 1.6386 76.9746 13.3888 9.0526 0.1904 24.9799 20.8380 45.3794 7.8575 1.7129 72.7457 80.5257 8.2089 10.6098 16.0873 18.7717 18.7135 3.0667 22.3492 3.5098 3.3074 13.9297 6.9292 2.8068 30.6137 15.7140 7.4737 43.6876 13.6357 74.9172 2.0851 43.6167 71.4387 73.9150 25.5881 36.9092 39.6243 40.2997 52.1459 7.3600 20.3753 10.3697 60.3953 93.6822 44.9626 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