Gaussian 09 GINC-KIMIK2020 CBGUSER 000147339 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:14,13,10,7,12,5,15,8,9,6,11,3,4,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:26ON2CCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1s3;s3;s4;s5;s6s7;s8;s6;s2s9;s10s11;s9;s13;s2s14;s3;s4;s5;s5;s7;s7;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13877.inp" -scrdir="/scratch/" chk=000147339.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 000147339 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 12 13 13 14 14 15 3 4 11 15 4 5 16 6 17 7 18 19 8 10 8 20 21 9 11 13 12 22 12 23 14 24 15 25 26 1.4317 1.4363 1.3459 1.3491 1.5072 1.4934 1.0797 1.5055 1.0854 1.5352 1.0959 1.0975 1.417 1.3962 1.5244 1.0971 1.0937 1.4284 1.4131 1.4124 1.3937 1.0878 1.3865 1.0889 1.3892 1.0863 1.3756 1.0835 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 1 1 4 4 5 1 1 3 3 6 3 3 3 7 7 18 4 4 8 5 5 5 8 8 20 6 6 7 8 8 11 6 6 12 2 2 9 10 10 11 9 9 14 13 13 15 2 2 14 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 5 16 5 16 16 6 17 6 17 17 7 18 19 18 19 19 8 10 10 8 20 21 20 21 21 7 9 9 11 13 13 12 22 22 9 12 12 11 23 23 14 24 24 15 25 25 14 26 26 118.5326 114.7598 119.0691 117.8482 119.5984 115.2462 117.6771 116.6315 117.4569 116.5021 117.2488 111.2081 109.6668 109.9889 109.3995 109.69 106.7837 121.1523 120.5994 118.2469 113.2339 110.0409 106.5045 107.8898 111.1901 107.868 117.403 120.4466 122.0934 119.5723 124.4489 115.9781 121.0549 119.9312 119.0129 122.9373 118.2521 118.8094 121.795 118.3415 119.8577 121.3725 121.3743 117.2517 117.4493 121.1628 121.3878 123.723 115.2484 121.0281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 D74 15 15 11 11 5 5 16 16 1 1 1 4 4 4 16 16 16 1 1 3 3 17 17 3 3 3 18 18 18 19 19 19 4 4 10 10 4 4 8 8 5 5 20 20 21 21 6 6 7 7 8 8 13 13 8 8 11 11 6 6 22 22 2 2 9 9 9 9 24 24 13 13 25 25 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 11 11 15 15 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 9 12 14 26 6 17 6 17 7 18 19 7 18 19 7 18 19 8 10 8 10 8 10 8 20 21 8 20 21 8 20 21 7 9 7 9 12 22 12 22 6 9 6 9 6 9 11 13 11 13 2 12 2 12 14 24 14 24 11 23 11 23 10 23 10 23 15 25 15 25 2 26 2 26 0.5488 -179.0564 0.17 179.9371 3.6813 150.3653 -145.0643 1.6198 -104.0055 134.8607 17.7116 -38.0883 -159.2222 83.6287 111.9925 -9.1413 -126.2905 83.7969 -96.6422 17.3153 -163.1238 -129.1188 50.4421 53.9059 -66.9209 176.4174 175.1962 54.3694 -62.2922 -67.985 171.1882 54.5265 -0.755 176.5553 179.6741 -3.0156 -178.4761 1.153 1.0973 -179.2736 -35.1525 147.5846 86.884 -90.3789 -155.021 27.7161 3.0587 -176.6276 -179.76 0.5537 179.2793 -1.1176 -1.0085 178.5946 -179.505 0.9709 0.7985 -178.7256 0.834 179.9528 -178.7985 0.3204 178.8091 -0.2967 -0.8128 -179.9185 -0.1661 179.9183 179.3769 -0.5387 -0.3533 179.8925 179.562 -0.1922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5924 LenP2D= 20668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.27D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00963 0.01151 0.01495 0.01859 0.01902 0.01958 0.02057 0.02113 0.02156 0.02191 0.02220 0.02245 0.02313 0.02383 0.02397 0.02448 0.02669 0.03694 0.03920 0.05251 0.05789 0.08170 0.08408 0.09477 0.11758 0.12493 0.13958 0.15543 0.15993 0.16002 0.16009 0.16022 0.16152 0.17051 0.20556 0.21496 0.22235 0.22659 0.23181 0.23707 0.24728 0.25178 0.25394 0.27125 0.28648 0.29588 0.30704 0.31726 0.32736 0.33987 0.34033 0.34279 0.34463 0.34950 0.35091 0.35320 0.35377 0.35501 0.35624 0.36180 0.38448 0.39661 0.41683 0.42622 0.45188 0.45735 0.47010 0.47886 0.49885 0.54293 0.55191 RFO step: Lambda=-7.99233733D-08. 1 2 0.00061874 0.00000034 0.00000046 0.00000037 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 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 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 D69 D70 D71 D72 D73 D74 2.86580 2.90311 2.62901 2.54387 2.82740 2.88478 2.07327 2.81881 2.07450 2.93162 2.08849 2.08877 2.66242 2.70783 2.88649 2.09799 2.08649 2.72688 2.74775 2.71416 2.62941 2.07167 2.70307 2.06667 2.63829 2.06791 2.70415 2.06833 2.07284 2.05580 2.00896 1.97050 2.05728 2.07151 2.05727 2.04049 1.94751 2.08434 2.08387 2.03214 1.95837 1.92430 1.88042 1.90870 1.91337 1.87675 2.10063 2.07179 2.11048 1.98116 1.90486 1.89032 1.89560 1.93401 1.85346 2.08737 2.07415 2.12107 2.08918 2.16103 2.03291 2.11341 2.07275 2.09699 2.14727 2.04860 2.08730 2.09169 2.13661 2.05487 2.09558 2.09993 2.08766 2.07855 2.11489 2.08974 2.15616 2.02791 2.09911 0.00720 -3.12694 0.00408 -3.13995 0.01725 2.71797 -2.65596 0.04476 -1.77561 2.37546 0.33215 -0.56438 -2.69649 1.54338 2.11268 -0.01943 -2.06274 1.49473 -1.67215 0.28959 -2.87729 -2.42385 0.69246 0.82776 -1.28917 2.98337 2.96872 0.85179 -1.15885 -1.26087 2.90539 0.89474 0.00110 3.10600 -3.11464 -0.00974 -3.12172 0.02865 -0.00557 -3.13838 -0.56691 2.61239 1.55519 -1.54870 -2.69846 0.48084 0.01765 -3.11137 3.12181 -0.00721 3.13842 -0.01079 -0.01485 3.11913 3.14090 0.00447 0.01151 -3.12492 0.01266 -3.13545 -3.13784 -0.00276 3.13001 -0.00537 -0.00440 -3.13978 -0.00148 3.14083 3.13498 -0.00589 -0.00698 3.13714 3.13390 -0.00516 -0.00001 -0.00007 0.00003 -0.00002 -0.00004 0.00003 0.00000 0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00002 -0.00003 0.00000 0.00005 0.00000 -0.00002 0.00000 0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00005 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00018 0.00005 -0.00002 -0.00007 0.00015 0.00005 0.00007 0.00005 0.00007 -0.00001 0.00001 -0.00009 0.00007 -0.00001 0.00004 0.00001 0.00006 0.00021 0.00004 -0.00004 0.00001 0.00015 0.00001 -0.00002 0.00001 0.00012 0.00002 0.00001 -0.00002 0.00016 -0.00014 0.00017 0.00005 -0.00016 -0.00002 0.00009 0.00008 0.00035 -0.00033 0.00009 -0.00011 -0.00015 0.00003 0.00009 0.00005 -0.00002 -0.00008 0.00010 0.00027 -0.00008 0.00000 -0.00005 -0.00006 -0.00012 0.00014 -0.00004 -0.00010 -0.00002 0.00010 -0.00008 0.00001 -0.00010 0.00009 0.00004 -0.00003 -0.00001 -0.00004 0.00017 -0.00012 0.00003 -0.00006 0.00003 0.00004 0.00002 -0.00006 -0.00001 0.00006 -0.00005 -0.00001 -0.00003 0.00003 0.00003 -0.00019 -0.00004 -0.00027 -0.00012 0.00074 0.00072 0.00081 0.00083 0.00081 0.00090 0.00097 0.00095 0.00104 -0.00031 -0.00039 -0.00030 -0.00039 -0.00061 -0.00069 -0.00100 -0.00106 -0.00088 -0.00105 -0.00111 -0.00094 -0.00093 -0.00098 -0.00081 0.00011 0.00006 0.00020 0.00015 -0.00002 0.00000 -0.00010 -0.00008 0.00049 0.00054 0.00054 0.00059 0.00033 0.00038 -0.00010 -0.00011 -0.00015 -0.00016 -0.00003 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00005 0.00000 0.00001 -0.00002 -0.00001 0.00007 0.00007 0.00005 0.00004 0.00002 0.00000 0.00008 0.00006 -0.00004 -0.00004 -0.00002 -0.00002 0.00005 -0.00020 0.00000 -0.00002 -0.00010 0.00002 -0.00001 0.00006 0.00001 -0.00010 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00003 -0.00012 0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00006 0.00005 0.00010 -0.00005 -0.00001 0.00004 0.00037 -0.00006 -0.00002 -0.00015 0.00008 -0.00008 0.00006 -0.00009 0.00001 0.00002 0.00005 -0.00008 0.00003 0.00007 -0.00001 -0.00006 -0.00001 0.00002 0.00000 0.00008 0.00000 -0.00008 -0.00005 0.00003 0.00002 -0.00005 -0.00001 0.00007 -0.00001 -0.00005 0.00006 0.00000 0.00011 -0.00012 0.00000 -0.00001 0.00000 -0.00002 0.00007 -0.00005 -0.00002 0.00005 -0.00004 0.00004 0.00019 -0.00017 -0.00005 0.00025 -0.00037 0.00015 -0.00047 0.00017 0.00029 0.00028 0.00010 0.00021 0.00020 0.00018 0.00030 0.00029 -0.00024 -0.00012 -0.00034 -0.00022 0.00023 0.00035 -0.00041 -0.00043 -0.00039 -0.00052 -0.00054 -0.00050 -0.00055 -0.00057 -0.00053 0.00002 0.00001 -0.00010 -0.00011 0.00007 0.00000 0.00019 0.00012 0.00034 0.00035 0.00035 0.00037 0.00036 0.00037 0.00004 0.00003 0.00003 0.00002 0.00011 -0.00004 0.00012 -0.00003 -0.00015 0.00008 -0.00016 0.00008 -0.00018 -0.00011 -0.00011 -0.00004 -0.00003 -0.00010 0.00011 0.00004 0.00005 0.00014 -0.00019 -0.00010 0.00013 0.00000 0.00004 -0.00009 -0.00013 -0.00039 0.00005 -0.00004 -0.00017 0.00017 0.00004 0.00013 0.00006 -0.00003 -0.00002 0.00004 -0.00010 0.00007 -0.00003 0.00004 0.00003 0.00009 0.00009 0.00005 -0.00008 0.00002 0.00016 0.00001 -0.00004 0.00002 0.00013 0.00002 0.00002 0.00000 0.00011 -0.00009 0.00028 0.00000 -0.00018 0.00001 0.00046 0.00002 0.00033 -0.00049 0.00018 -0.00019 -0.00009 -0.00006 0.00009 0.00007 0.00002 -0.00015 0.00013 0.00034 -0.00009 -0.00006 -0.00007 -0.00004 -0.00012 0.00022 -0.00003 -0.00019 -0.00007 0.00013 -0.00006 -0.00004 -0.00011 0.00015 0.00003 -0.00009 0.00005 -0.00004 0.00028 -0.00024 0.00003 -0.00006 0.00003 0.00002 0.00009 -0.00010 -0.00002 0.00011 -0.00009 0.00004 0.00015 -0.00014 -0.00002 0.00006 -0.00041 -0.00012 -0.00059 0.00092 0.00101 0.00108 0.00093 0.00102 0.00110 0.00116 0.00125 0.00132 -0.00055 -0.00052 -0.00064 -0.00060 -0.00038 -0.00034 -0.00141 -0.00149 -0.00127 -0.00158 -0.00166 -0.00144 -0.00148 -0.00155 -0.00134 0.00013 0.00007 0.00010 0.00003 0.00005 0.00000 0.00008 0.00003 0.00083 0.00089 0.00089 0.00095 0.00069 0.00075 -0.00006 -0.00008 -0.00012 -0.00013 0.00009 -0.00003 0.00011 -0.00001 -0.00014 0.00004 -0.00016 0.00002 -0.00018 -0.00011 -0.00013 -0.00006 0.00004 -0.00003 0.00015 0.00008 0.00007 0.00014 -0.00011 -0.00004 0.00009 -0.00003 0.00002 -0.00010 2.86567 2.90272 2.62906 2.54384 2.82723 2.88495 2.07331 2.81894 2.07456 2.93159 2.08847 2.08881 2.66232 2.70790 2.88647 2.09804 2.08652 2.72697 2.74784 2.71421 2.62933 2.07169 2.70323 2.06668 2.63826 2.06793 2.70428 2.06835 2.07285 2.05581 2.00907 1.97041 2.05756 2.07152 2.05709 2.04050 1.94797 2.08436 2.08420 2.03165 1.95855 1.92411 1.88033 1.90864 1.91346 1.87682 2.10066 2.07163 2.11061 1.98150 1.90477 1.89026 1.89554 1.93397 1.85334 2.08759 2.07411 2.12089 2.08911 2.16116 2.03285 2.11337 2.07263 2.09715 2.14730 2.04851 2.08735 2.09165 2.13689 2.05463 2.09562 2.09987 2.08769 2.07857 2.11498 2.08963 2.15614 2.02802 2.09903 0.00724 -3.12678 0.00394 -3.13997 0.01731 2.71756 -2.65607 0.04417 -1.77469 2.37647 0.33323 -0.56345 -2.69547 1.54448 2.11384 -0.01818 -2.06142 1.49418 -1.67267 0.28896 -2.87789 -2.42422 0.69212 0.82635 -1.29066 2.98210 2.96714 0.85013 -1.16029 -1.26235 2.90383 0.89341 0.00123 3.10607 -3.11454 -0.00970 -3.12168 0.02865 -0.00549 -3.13834 -0.56609 2.61327 1.55607 -1.54775 -2.69777 0.48159 0.01759 -3.11145 3.12170 -0.00734 3.13850 -0.01082 -0.01474 3.11912 3.14076 0.00451 0.01136 -3.12490 0.01248 -3.13556 -3.13797 -0.00282 3.13005 -0.00540 -0.00425 -3.13970 -0.00142 3.14097 3.13487 -0.00593 -0.00690 3.13711 3.13392 -0.00527 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000016 0.003844 0.000619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.215438e-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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 12 13 13 14 14 15 3 4 11 15 4 5 16 6 17 7 18 19 8 10 8 20 21 9 11 13 12 22 12 23 14 24 15 25 26 1.5165 1.5363 1.3912 1.3462 1.4962 1.5266 1.0971 1.4916 1.0978 1.5513 1.1052 1.1053 1.4089 1.4329 1.5275 1.1102 1.1041 1.443 1.454 1.4363 1.3914 1.0963 1.4304 1.0936 1.3961 1.0943 1.431 1.0945 1.0969 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 1 1 4 4 5 1 1 3 3 6 3 3 3 7 7 18 4 4 8 5 5 5 8 8 20 6 6 7 8 8 11 6 6 12 2 2 9 10 10 11 9 9 14 13 13 15 2 2 14 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 5 16 5 16 16 6 17 6 17 17 7 18 19 18 19 19 8 10 10 8 20 21 20 21 21 7 9 9 11 13 13 12 22 22 9 12 12 11 23 23 14 24 24 15 25 25 14 26 26 117.7888 115.1051 112.9011 117.8734 118.6891 117.8727 116.9112 111.584 119.4241 119.3969 116.433 112.2063 110.2541 107.74 109.3603 109.628 107.5298 120.3574 118.7047 120.9217 113.5124 109.1402 108.3075 108.61 110.8104 106.1952 119.5973 118.8398 121.5285 119.7014 123.8178 116.4771 121.0897 118.7596 120.1488 123.0293 117.376 119.5934 119.8451 122.4187 117.7352 120.0682 120.3173 119.6139 119.0923 121.1745 119.7332 123.5389 116.1908 120.2702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 D72 D73 15 15 11 11 5 5 16 16 1 1 1 4 4 4 16 16 16 1 1 3 3 17 17 3 3 3 18 18 18 19 19 19 4 4 10 10 4 4 8 8 5 5 20 20 21 21 6 6 7 7 8 8 13 13 8 8 11 11 6 6 22 22 2 2 9 9 9 9 24 24 13 13 25 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 11 11 15 15 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 9 12 14 26 6 17 6 17 7 18 19 7 18 19 7 18 19 8 10 8 10 8 10 8 20 21 8 20 21 8 20 21 7 9 7 9 12 22 12 22 6 9 6 9 6 9 11 13 11 13 2 12 2 12 14 24 14 24 11 23 11 23 10 23 10 23 15 25 15 25 2 26 2 0.4127 -179.1603 0.2335 -179.9059 0.9884 155.7283 -152.175 2.5648 -101.7351 136.104 19.0307 -32.3367 -154.4976 88.4291 121.0479 -1.113 -118.1863 85.6417 -95.8073 16.5926 -164.8564 -138.8762 39.6748 47.4269 -73.8639 170.9346 170.0949 48.804 -66.3975 -72.2426 166.4665 51.2651 0.0628 177.9606 -178.4557 -0.5579 -178.8617 1.6417 -0.3191 -179.8158 -32.4818 149.6787 89.1056 -88.734 -154.6105 27.55 1.0111 -178.2683 178.8666 -0.4128 179.8179 -0.6181 -0.8509 178.713 179.9604 0.256 0.6596 -179.0447 0.7251 -179.6482 -179.7852 -0.1584 179.3363 -0.3078 -0.252 -179.8961 -0.085 179.9561 179.6214 -0.3375 -0.4 179.7449 179.5595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 AuxInfo=1/0/N:14,13,10,7,12,5,15,8,9,6,11,3,4,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:26ON2CCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1s3;s3;s4;s5;s6s7;s8;s6;s2s9;s10s11;s9;s13;s2s14;s3;s4;s5;s5;s7;s7;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.515321 0.000000 1.431663 6.560911 0.000000 1.436319 5.693333 1.507163 0.000000 2.463884 6.177513 1.493384 2.569932 0.000000 2.517620 4.188971 2.574987 1.505515 2.900231 0.000000 3.413641 5.006841 2.499160 2.898255 1.535201 2.514010 0.000000 3.346411 3.707654 2.961075 2.545950 2.554811 1.417047 1.524406 0.000000 4.656153 2.424094 4.386084 3.855943 3.831769 2.469743 2.584148 1.428379 0.000000 3.424828 3.636336 3.844918 2.521055 4.256919 1.396152 3.794500 2.414522 2.802363 0.000000 5.196439 1.345858 5.234780 4.349599 4.952737 2.844592 3.869224 2.455468 1.413080 2.429245 0.000000 4.670939 2.345270 4.991895 3.808049 5.093981 2.428863 4.310226 2.786404 2.409870 1.393747 1.386499 0.000000 5.773539 2.767163 5.308099 5.056826 4.434845 3.790151 3.039928 2.513492 1.412419 4.212213 2.395873 3.669034 0.000000 7.019562 2.402693 6.655500 6.284006 5.805129 4.910434 4.428955 3.775312 2.442867 5.030258 2.755923 4.142145 1.389159 0.000000 7.281632 1.349090 7.138962 6.494825 6.503971 5.013624 5.199538 4.185327 2.758607 4.744906 2.316448 3.577076 2.363001 1.375601 0.000000 2.171961 7.505507 1.079683 2.246045 2.184331 3.492909 3.216397 3.877815 5.300481 4.724483 6.180441 5.917791 6.151048 7.517993 8.057232 0.000000 2.153742 6.235420 2.215729 1.085362 3.485365 2.222810 3.754891 3.370655 4.586348 2.873916 4.924130 4.210534 5.816986 6.995151 7.117844 2.525114 0.000000 3.272358 7.083696 2.129035 3.463819 1.095900 3.936733 2.162288 3.488445 4.684519 5.315390 5.905304 6.136927 5.066058 6.435133 7.279710 2.328867 4.239395 0.000000 2.508209 6.175806 2.134325 3.025380 1.097533 3.195514 2.167218 2.868207 3.978283 4.396138 5.008182 5.150338 4.562819 5.854012 6.503448 2.938419 4.050050 1.760741 0.000000 3.963331 5.418555 2.808010 3.196437 2.171338 2.974565 1.097059 2.134201 3.071975 4.228377 4.323366 4.759861 3.408201 4.750591 5.562636 3.226279 3.801370 2.462886 3.072073 0.000000 4.258725 5.072769 3.412624 3.925697 2.122987 3.400480 1.093717 2.173786 2.737615 4.558182 4.124457 4.833818 2.699017 4.028769 5.004399 4.098923 4.830276 2.458437 2.412290 1.770892 0.000000 3.512022 4.488583 4.187706 2.728311 4.893009 2.155929 4.668021 3.407350 3.889742 1.087774 3.401095 2.143922 5.298605 6.078518 5.689275 4.960718 2.771293 5.936835 5.018076 5.054222 5.507645 0.000000 5.475070 2.576994 5.940318 4.658181 6.137196 3.400481 5.398431 3.874995 3.401978 2.137578 2.147420 1.088920 4.541524 4.768216 3.922526 6.844976 4.924444 7.193771 6.147705 5.827316 5.908494 2.438278 0.000000 5.874113 3.852666 5.198039 5.248290 4.121528 4.200970 2.732890 2.797255 2.184621 4.902590 3.402015 4.581199 1.086297 2.119382 3.336804 5.942039 6.046381 4.541918 4.314558 3.011249 2.101349 5.982296 5.523536 0.000000 7.902543 3.379436 7.442122 7.207198 6.461853 5.891262 5.081705 4.667666 3.429307 6.095404 3.839153 5.225148 2.159065 1.083522 2.149158 8.259491 7.937221 6.963388 6.506161 5.336794 4.506708 7.151494 5.827573 2.447585 0.000000 8.325223 2.060304 8.219005 7.542568 7.577596 6.050375 6.271620 5.267405 3.841992 5.667879 3.271931 4.405072 3.362452 2.146380 1.084658 9.139909 8.136860 8.340906 7.545793 6.613108 6.028337 6.547433 4.542535 4.250213 2.499032 0.000000 1.4770483 0.4367238 0.3473295 -9.93375 -9.92610 -9.92360 -9.92303 -9.91970 -9.91491 -9.90916 -9.90847 -9.90253 -9.89983 -1.01242 -0.88152 -0.79461 -0.74936 -0.73313 -0.70733 -0.67613 -0.63049 -0.60473 -0.59044 -0.56282 -0.55130 -0.51370 -0.48704 -0.47390 -0.46118 -0.44957 -0.42633 -0.41050 -0.40270 -0.39198 -0.38794 -0.37664 -0.37071 -0.36793 -0.35139 -0.33578 -0.33038 -0.30813 -0.30481 -0.29992 -0.27804 -0.25770 -0.23977 -0.22081 -0.20326 -0.20036 -0.09149 -0.05000 -0.01939 0.02918 0.04828 0.07680 0.09296 0.09657 0.10807 0.11559 0.12045 0.12967 0.13366 0.13872 0.15016 0.15502 0.16718 0.17343 0.18107 0.19081 0.20054 0.20525 0.21420 0.22642 0.23192 0.24492 0.25036 0.26147 0.26836 0.27021 0.28113 0.29314 0.29907 0.30466 0.31761 0.32728 0.33528 0.33909 0.34508 0.34993 0.35784 0.36077 0.36594 0.37065 0.37993 0.38157 0.38976 0.40466 0.40578 0.41880 0.41969 0.42700 0.43865 0.44203 0.45296 0.46805 0.48130 0.49402 0.51453 0.52664 0.54469 0.56162 0.58674 0.58969 0.59240 0.59632 0.63442 0.65893 0.66305 0.67455 0.69357 0.69494 0.70825 0.74564 0.79249 0.81461 0.83391 0.87215 0.88432 0.90002 0.91956 0.93712 0.94942 0.96056 0.97286 0.97649 1.00246 1.01523 1.02654 1.08128 1.11432 1.12845 1.14239 1.16617 1.20065 1.20527 1.22162 1.25053 1.30217 1.32733 1.40498 1.43333 1.46326 1.49012 1.67605 22.28055 22.45924 22.48776 22.55977 22.58887 22.60452 22.62074 22.64799 22.67632 22.69279 22.74124 22.75725 22.82888 31.55423 41.51361 1 2 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6.9022 -4.5378 -3.2579 7.0564 -1.9890 34.0012 10.0598 0.8221 -5.3639 -43.8765 -25.0571 -2.2135 1.3603 -1.6550 5.4902 -2923.4894 -895.2153 -153.2282 -42.5213 99.2276 -40.2513 1.4012 -6.4911 0.7084 -651.3545 -553.8631 -199.0470 -24.0695 2.1557 4.8485 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 0 186.14519999999993 AuxInfo=1/0/N:14,13,10,7,12,5,15,8,9,6,11,3,4,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:26ON2CCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1s3;s3;s4;s5;s6s7;s8;s6;s2s9;s10s11;s9;s13;s2s14;s3;s4;s5;s5;s7;s7;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.588133 0.000000 1.516516 6.635507 0.000000 1.536257 5.723208 1.496195 0.000000 2.568008 6.299940 1.526560 2.589332 0.000000 2.580593 4.233408 2.580009 1.491648 2.943211 0.000000 3.514011 5.092276 2.554833 2.917464 1.551348 2.538485 0.000000 3.392013 3.797982 2.962383 2.516788 2.574986 1.408890 1.527467 0.000000 4.688973 2.500986 4.400922 3.831335 3.869465 2.455309 2.592413 1.443003 0.000000 3.474393 3.687328 3.864798 2.516240 4.348452 1.432923 3.866151 2.472460 2.841509 0.000000 5.231877 1.391210 5.263020 4.334008 5.032529 2.843279 3.918314 2.505141 1.454046 2.441942 0.000000 4.714554 2.410733 5.028334 3.804399 5.208095 2.459357 4.402292 2.875464 2.492902 1.391422 1.430404 0.000000 5.820788 2.855246 5.344677 5.055105 4.468141 3.798535 3.043068 2.540098 1.436271 4.274901 2.457501 3.773809 0.000000 7.053453 2.447128 6.689733 6.272718 5.848586 4.906749 4.438764 3.798843 2.453850 5.068092 2.785643 4.215740 1.396125 0.000000 7.338947 1.346160 7.203772 6.508873 6.603210 5.036735 5.263030 4.252308 2.811516 4.784622 2.343897 3.636028 2.437132 1.430976 0.000000 2.190530 7.630957 1.097126 2.240161 2.258333 3.524173 3.366777 3.944210 5.385915 4.740265 6.254853 5.966243 6.280044 7.642778 8.194178 0.000000 2.192258 6.251743 2.248594 1.097780 3.555913 2.210883 3.857437 3.390220 4.597118 2.786620 4.897254 4.141046 5.873863 7.029109 7.144755 2.562096 0.000000 3.395379 7.212600 2.172539 3.479208 1.105182 3.971815 2.182856 3.508930 4.728932 5.396608 5.988850 6.247478 5.111166 6.494680 7.393243 2.423078 4.313338 0.000000 2.558258 6.353297 2.140189 3.057695 1.105331 3.277094 2.186423 2.927005 4.056390 4.545048 5.143515 5.328400 4.619996 5.927630 6.646993 2.942810 4.098993 1.782996 0.000000 4.134638 5.497066 2.912947 3.272720 2.183731 3.035072 1.110211 2.155940 3.084319 4.319594 4.373197 4.858308 3.403759 4.747964 5.615151 3.454074 3.996627 2.439880 3.088045 0.000000 4.346069 5.144974 3.485480 3.947173 2.168378 3.419325 1.104125 2.179589 2.734780 4.627102 4.166542 4.925580 2.674237 4.017717 5.054564 4.275335 4.930709 2.537506 2.442836 1.770718 0.000000 3.519740 4.569848 4.163164 2.699439 4.953437 2.183281 4.721310 3.451575 3.937532 1.096281 3.439964 2.161050 5.371148 6.136920 5.755943 4.898910 2.604060 5.982103 5.138154 5.131997 5.564232 0.000000 5.552559 2.592918 6.005121 4.697619 6.271455 3.465452 5.495759 3.968759 3.470641 2.182584 2.167519 1.093634 4.623965 4.811115 3.934936 6.911528 4.883790 7.321866 6.350515 5.929541 5.996664 2.528449 0.000000 5.906857 3.949257 5.220405 5.233852 4.117928 4.197088 2.709265 2.803321 2.201612 4.958594 3.463863 4.682367 1.094292 2.157902 3.431999 6.073501 6.113365 4.555695 4.315279 2.982421 2.043692 6.039254 5.607616 0.000000 7.955416 3.417628 7.500970 7.216750 6.520325 5.905398 5.108686 4.707758 3.456124 6.148197 3.879053 5.308656 2.174656 1.094513 2.190713 8.420374 8.002632 7.042349 6.584802 5.347692 4.511313 7.222890 5.874628 2.503494 0.000000 8.396952 2.078162 8.297734 7.575827 7.686805 6.094736 6.341504 5.348465 3.908279 5.732322 3.324351 4.488084 3.433275 2.198481 1.096898 9.289702 8.180491 8.462355 7.700826 6.668729 6.079300 6.644933 4.580318 4.342278 2.526742 0.000000 1.4089923 0.4303113 0.3404633 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5910 LenP2D= 20567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.64D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -630.889208165173 -630.953282671209 -0.064074506036 -631.044109111926 -0.090826440717 -630.914976585416 0.129132526509 -631.051451613983 -0.136475028567 -631.064999419269 -0.013547805286 -631.065103696845 -0.000104277576 -631.065115591170 -0.000011894325 -631.065120310182 -0.000004719012 -631.065120138738 0.000000171444 -631.065120720715 -0.000000581977 -631.065120880962 -0.000000160247 -631.065120899789 -0.000000018827 -631.065120901943 -0.000000002154 -631.065120901984 -0.000000000041 -631.065120902004 -0.000000000020 -631.065120902019 -0.000000000015 -631.065120902 17 6.290107683305e+02 -3.322077765028e+03 1.135433785617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.41706536e-01 -1.33145959e+00 -7.65684464e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.034443882 0.031922747 0.050978217 0.039173936 0.005103238 0.003280052 0.010571799 -0.015774602 -0.017875597 0.030634728 -0.015042487 -0.026270188 0.005317652 -0.011108937 -0.000287523 -0.005107593 -0.022097020 -0.000381782 0.006734928 0.000661854 0.005542831 -0.020325664 -0.003635490 -0.003491506 -0.015787886 -0.015743012 -0.000531267 0.012683549 0.018713178 0.000237985 -0.003483031 -0.000786781 -0.000087588 -0.022159162 0.038554106 -0.000805464 -0.000919537 -0.021505189 -0.001037006 -0.015662731 -0.027571432 -0.003073219 0.016938719 0.040270026 0.003792379 -0.014311368 0.003681646 -0.004351330 -0.002496516 0.010847654 -0.002863329 -0.002098391 -0.006400712 -0.001228322 0.000250666 0.002447274 0.004562453 -0.001483486 -0.004354529 -0.006926366 0.006739028 -0.005457475 -0.000353792 -0.003257657 0.004834998 -0.000013928 0.005755741 0.000949538 0.000841721 -0.005813028 -0.004190275 -0.000456142 0.004073967 -0.005458694 -0.000109243 0.008475219 0.001140377 0.000907953 0.050978217 0.014902210 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -631.085749162714 -631.085768408472 -0.000019245758 -631.085767205581 0.000001202891 -631.085768740812 -0.000001535231 -631.085768796959 -0.000000056147 -631.085768802051 -0.000000005091 -631.085768803697 -0.000000001646 -631.085768803805 -0.000000000108 -631.085768803827 -0.000000000022 -631.085768803817 0.000000000010 -631.085768804 10 6.279886149464e+02 -3.294842430303e+03 1.122491821147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 V V V -18.768157 -14.001612 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0.466376 0.475765 0.483213 0.505027 0.525898 0.538696 0.543185 0.559964 0.575709 0.584061 0.586133 0.621889 0.632589 0.649646 0.664591 0.687640 0.696598 0.699506 0.737660 0.788739 0.810621 0.830436 0.872174 0.878306 0.896048 0.917154 0.930414 0.943630 0.957285 0.966870 0.974212 1.001196 1.013470 1.017709 1.076992 1.111100 1.124111 1.141938 1.161083 1.190991 1.198981 1.207860 1.251407 1.294956 1.314354 1.392639 1.419208 1.452568 1.479984 1.634993 22.275569 22.456159 22.488293 22.548543 22.583998 22.589509 22.613972 22.642537 22.660244 22.678374 22.722261 22.742672 22.803884 31.541325 41.494162 29.118332 22.045930 15.957746 15.955712 15.953697 15.955380 15.953758 15.953182 15.954251 15.953168 15.954782 15.956877 15.954214 15.957044 15.953674 2.267356 1.809837 1.566616 1.566717 1.584633 1.662833 1.636122 1.843711 1.479040 1.584554 1.655920 1.525496 1.466390 1.089970 1.343457 1.410890 1.309722 1.243649 1.312810 1.416731 1.235725 1.348862 1.167234 1.337573 1.249689 1.350066 1.496625 1.526199 1.283416 1.396509 1.516566 1.263096 1.626518 1.305074 1.852349 1.797271 1.887333 1.543480 1.540442 1.587363 1.780105 1.972994 1.939768 1.307645 1.196210 1.253218 1.332173 1.396459 1.485326 1.344954 1.209008 1.403555 1.120416 1.377033 1.230560 1.560540 1.471507 1.255911 1.522752 1.324764 1.323156 1.263104 1.473101 1.389849 1.335841 1.575842 1.104109 1.357716 1.471476 1.575136 1.634000 1.576138 1.776207 2.230723 1.791906 1.627467 1.338494 1.651212 1.702595 1.966468 2.220649 1.763295 1.748441 1.583282 2.312083 2.030612 1.962042 1.978870 1.694871 2.049456 2.046933 2.264631 1.712180 1.956451 2.072712 2.245925 1.755877 2.066635 2.273158 2.836106 2.372656 1.982194 1.876901 2.607832 3.122880 2.614670 2.039381 2.417504 2.337669 2.352445 2.029841 2.299775 2.237435 2.476769 2.667156 2.495753 2.684431 2.837057 2.823049 2.808761 2.850259 2.890419 2.917276 3.034650 2.984081 2.933511 2.655058 2.710894 2.737484 2.854577 2.720835 3.004530 2.693153 2.671445 3.144520 2.675221 2.773245 3.023063 2.802066 2.904807 3.874649 5.185120 57.413541 57.410228 57.414577 57.401193 57.404618 57.406877 57.402408 57.404018 57.385214 57.386692 57.392930 57.397702 57.387619 80.068898 105.847944 6.279886149464D+02 PT1332.900S 2017-07-20T04:10:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N C C C C C C C C C C C C C H H H H H H H H H H H -0.246728 0.002774 -0.088131 -0.283465 -0.480267 0.336498 -0.557568 0.190268 0.218592 -0.411858 -0.060374 -0.353431 -0.323851 -0.194757 -0.390142 0.233593 0.243081 0.220254 0.245834 0.238302 0.217917 0.252053 0.263045 0.240351 0.237932 0.250077 0.00000 -9.94170 -9.93137 -9.93111 -9.92911 -9.92465 -9.92200 -9.91720 -9.91570 -9.91149 -9.90919 -0.95404 -0.86905 -0.79058 -0.74282 -0.72921 -0.69948 -0.67505 -0.63413 -0.59949 -0.58576 -0.56375 -0.54612 -0.50985 -0.48076 -0.47012 -0.45530 -0.44445 -0.42038 -0.40507 -0.39805 -0.39123 -0.37751 -0.37584 -0.36997 -0.35553 -0.35210 -0.33490 -0.32826 -0.30555 -0.30321 -0.29942 -0.27848 -0.26789 -0.23371 -0.21508 -0.20639 -0.20612 -0.09166 -0.06078 -0.02710 0.01559 0.03053 0.06603 0.08235 0.09123 0.10034 0.10535 0.11351 0.11971 0.12591 0.13010 0.14157 0.15348 0.15977 0.16625 0.17647 0.17984 0.19256 0.19565 0.20482 0.22098 0.22542 0.23790 0.24179 0.25935 0.26368 0.26760 0.28228 0.29214 0.29637 0.30393 0.31118 0.32133 0.32477 0.33212 0.34215 0.34266 0.34919 0.35123 0.35835 0.36248 0.36538 0.37219 0.38072 0.39283 0.39848 0.40478 0.40983 0.41833 0.42293 0.44054 0.44704 0.46638 0.47577 0.48321 0.50503 0.52590 0.53870 0.54319 0.55996 0.57571 0.58406 0.58613 0.62189 0.63259 0.64965 0.66459 0.68764 0.69660 0.69951 0.73766 0.78874 0.81062 0.83044 0.87217 0.87831 0.89605 0.91715 0.93041 0.94363 0.95729 0.96687 0.97421 1.00120 1.01347 1.01771 1.07699 1.11110 1.12411 1.14194 1.16108 1.19099 1.19898 1.20786 1.25141 1.29496 1.31435 1.39264 1.41921 1.45257 1.47998 1.63499 22.27557 22.45616 22.48829 22.54854 22.58400 22.58951 22.61397 22.64254 22.66024 22.67837 22.72226 22.74267 22.80388 31.54132 41.49416 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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|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|V|V|V -18.76816 -14.00161 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5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13278 0.85890 0.98094 0.96520 1.21305 1.05753 1.02112 0.41233 0.31234 0.33782 1.15980 0.83025 0.89154 0.75897 0.95862 1.13022 0.82175 -0.02265 0.20272 0.28304 1.17443 0.81406 0.75909 0.54768 0.93615 0.82763 0.79346 0.15982 -0.00327 0.08542 1.17437 0.81397 0.75200 0.63124 0.87946 0.92752 0.77635 0.07620 0.13483 0.11593 1.17427 0.81423 0.72489 0.64046 0.86073 0.88904 0.92442 0.07740 0.14647 0.20684 1.17433 0.81383 0.75355 0.43519 0.89940 0.92435 0.78533 -0.12309 -0.22101 0.21184 1.17423 0.81419 0.71961 0.66607 0.87525 0.88819 0.91756 0.11905 0.16790 0.21442 1.17438 0.81374 0.75034 0.46244 0.90897 0.90880 0.76031 -0.13715 -0.05842 0.20437 1.17433 0.81379 0.75045 0.47215 0.91949 0.91278 0.78117 -0.13691 -0.15039 0.22586 1.17439 0.81401 0.75339 0.55933 0.93432 0.92858 0.75077 0.12465 0.10845 0.24473 1.17439 0.81381 0.76358 0.41505 0.86724 0.93329 0.77535 0.05067 0.07156 0.21654 1.17439 0.81399 0.75388 0.56157 0.92993 0.93407 0.74991 0.04267 0.16570 0.22431 1.17440 0.81399 0.75615 0.54185 0.93072 0.93866 0.73757 0.02099 0.16047 0.23272 1.17439 0.81410 0.75442 0.52146 0.92775 0.92783 0.75861 0.00027 0.06787 0.24683 1.17444 0.81415 0.77030 0.50644 0.94996 0.88404 0.74448 0.15599 0.15061 0.22112 0.51753 0.25339 0.51561 0.24563 0.51353 0.27028 0.50714 0.24712 0.50996 0.25424 0.51541 0.26663 0.51504 0.23732 0.51160 0.22441 0.51725 0.24830 0.51372 0.25822 0.51626 0.24226 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 O N C C C C C C C C C C C C C H H H H H H H H H H H -0.292013 -0.014258 -0.094465 -0.281884 -0.458735 0.346265 -0.556470 0.212210 0.237292 -0.392615 -0.081478 -0.350408 -0.307512 -0.193541 -0.371526 0.229075 0.238761 0.216190 0.245734 0.235804 0.217962 0.247636 0.263989 0.234455 0.228051 0.241481 0.00000 -1.45271485e-01 -1.35074635e+00 -8.32300234e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3692 -3.4333 -2.1155 4.0496 -87.8227 -77.8381 -91.1093 -2.7757 8.0649 -2.2429 -2.2326 7.7519 -5.5193 -2.7757 8.0649 -2.2429 36.4078 9.8139 0.5675 -6.5801 -43.8791 -26.2953 -1.1725 0.8248 -2.2587 5.9741 -2949.1399 -928.9592 -159.8249 -48.1180 117.8376 -46.0821 1.4041 -2.0008 3.8223 -666.6430 -571.9044 -207.2829 -26.2571 6.3697 3.9396 0 -631.0857688 3.383E-9 4.004E-5 -1.659907,5.7633392,-4.1034322,-2.0636774,5.9960452,-1.6675743 C01 [X(C13H11N1O1)] -0.1452715 -1.3507464 -0.8323002 @ 0.000053937 0.000013860 -0.000070716 0.000035157 -0.000014944 0.000005940 0.000048466 0.000052661 -0.000014455 -0.000188420 -0.000048338 0.000111114 0.000016959 -0.000065260 -0.000002640 0.000078049 -0.000024273 -0.000011213 0.000000690 0.000025606 0.000026275 -0.000073904 0.000034762 -0.000016631 0.000007694 -0.000024831 -0.000007626 0.000044103 0.000027025 0.000005538 -0.000006121 -0.000052493 0.000007618 -0.000080585 0.000061836 -0.000017333 0.000050117 -0.000003965 0.000015918 -0.000055613 -0.000059700 -0.000001349 0.000010165 0.000073681 -0.000005309 -0.000009904 0.000006654 0.000006156 0.000056589 0.000026962 -0.000030417 -0.000004273 0.000020084 -0.000008925 -0.000005446 0.000009755 0.000009117 -0.000002736 -0.000010819 -0.000003218 -0.000003071 -0.000002946 0.000002849 -0.000012921 -0.000004539 -0.000001182 0.000035347 -0.000018458 -0.000001979 -0.000010501 -0.000001599 -0.000001092 0.000010835 -0.000000317 0.000001716 0.000005385 -0.000020404 0.000001840 186.14519999999993 AuxInfo=1/0/N:14,13,10,7,12,5,15,8,9,6,11,3,4,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:26ON2CCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1s3;s3;s4;s5;s6s7;s8;s6;s2s9;s10s11;s9;s13;s2s14;s3;s4;s5;s5;s7;s7;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000147339 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:14,13,10,7,12,5,15,8,9,6,11,3,4,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:26ON2CCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1s3;s3;s4;s5;s6s7;s8;s6;s2s9;s10s11;s9;s13;s2s14;s3;s4;s5;s5;s7;s7;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25588.inp" -scrdir="/scratch/" chk=000147339-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 000147339 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000193 0.000042 0.002339 0.000653 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.019465e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 913.2762362286 172 404 172 52 52 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 26 26 26 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 0 186.14519999999993 AuxInfo=1/0/N:14,13,10,7,12,5,15,8,9,6,11,3,4,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:26ON2CCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1s3;s3;s4;s5;s6s7;s8;s6;s2s9;s10s11;s9;s13;s2s14;s3;s4;s5;s5;s7;s7;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.588133 0.000000 1.516516 6.635508 0.000000 1.536257 5.723208 1.496195 0.000000 2.568008 6.299940 1.526560 2.589332 0.000000 2.580593 4.233409 2.580009 1.491648 2.943210 0.000000 3.514011 5.092276 2.554833 2.917464 1.551348 2.538485 0.000000 3.392013 3.797982 2.962384 2.516788 2.574986 1.408890 1.527467 0.000000 4.688973 2.500985 4.400923 3.831336 3.869465 2.455310 2.592413 1.443004 0.000000 3.474393 3.687327 3.864799 2.516240 4.348452 1.432923 3.866150 2.472460 2.841509 0.000000 5.231878 1.391210 5.263021 4.334009 5.032529 2.843280 3.918315 2.505141 1.454046 2.441942 0.000000 4.714554 2.410733 5.028335 3.804399 5.208094 2.459358 4.402292 2.875464 2.492901 1.391422 1.430404 0.000000 5.820788 2.855245 5.344677 5.055105 4.468141 3.798535 3.043069 2.540098 1.436270 4.274900 2.457501 3.773808 0.000000 7.053452 2.447127 6.689732 6.272718 5.848585 4.906749 4.438764 3.798842 2.453850 5.068091 2.785643 4.215739 1.396124 0.000000 7.338947 1.346159 7.203772 6.508873 6.603209 5.036736 5.263030 4.252308 2.811515 4.784622 2.343897 3.636028 2.437131 1.430976 0.000000 2.190530 7.630957 1.097126 2.240161 2.258333 3.524172 3.366776 3.944211 5.385916 4.740265 6.254853 5.966243 6.280045 7.642777 8.194178 0.000000 2.192259 6.251744 2.248594 1.097780 3.555912 2.210883 3.857437 3.390220 4.597118 2.786621 4.897255 4.141047 5.873864 7.029108 7.144756 2.562096 0.000000 3.395380 7.212600 2.172539 3.479209 1.105182 3.971814 2.182856 3.508930 4.728933 5.396608 5.988851 6.247478 5.111166 6.494680 7.393243 2.423078 4.313338 0.000000 2.558258 6.353297 2.140190 3.057695 1.105331 3.277093 2.186424 2.927005 4.056390 4.545048 5.143516 5.328400 4.619996 5.927630 6.646993 2.942810 4.098993 1.782996 0.000000 4.134638 5.497066 2.912947 3.272720 2.183731 3.035071 1.110210 2.155939 3.084320 4.319594 4.373198 4.858307 3.403760 4.747963 5.615151 3.454074 3.996627 2.439880 3.088045 0.000000 4.346070 5.144974 3.485480 3.947173 2.168378 3.419325 1.104126 2.179589 2.734780 4.627102 4.166543 4.925579 2.674237 4.017717 5.054564 4.275335 4.930709 2.537506 2.442837 1.770718 0.000000 3.519740 4.569848 4.163165 2.699439 4.953437 2.183282 4.721310 3.451576 3.937532 1.096282 3.439964 2.161050 5.371149 6.136920 5.755943 4.898911 2.604061 5.982103 5.138154 5.131997 5.564232 0.000000 5.552559 2.592919 6.005121 4.697619 6.271454 3.465452 5.495759 3.968760 3.470642 2.182584 2.167519 1.093635 4.623965 4.811115 3.934937 6.911528 4.883790 7.321866 6.350515 5.929541 5.996664 2.528449 0.000000 5.906857 3.949258 5.220405 5.233852 4.117928 4.197088 2.709265 2.803320 2.201612 4.958594 3.463864 4.682367 1.094292 2.157903 3.431999 6.073501 6.113365 4.555695 4.315279 2.982421 2.043692 6.039254 5.607617 0.000000 7.955416 3.417628 7.500970 7.216750 6.520325 5.905399 5.108686 4.707758 3.456124 6.148197 3.879053 5.308656 2.174656 1.094513 2.190713 8.420374 8.002632 7.042349 6.584802 5.347692 4.511313 7.222890 5.874628 2.503494 0.000000 8.396952 2.078162 8.297735 7.575828 7.686804 6.094736 6.341504 5.348465 3.908278 5.732321 3.324350 4.488083 3.433275 2.198481 1.096898 9.289702 8.180492 8.462355 7.700826 6.668729 6.079300 6.644933 4.580318 4.342279 2.526743 0.000000 C13H11NO 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 0 186.14519999999993 AuxInfo=1/0/N:14,13,10,7,12,5,15,8,9,6,11,3,4,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:26ON2CCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1s3;s3;s4;s5;s6s7;s8;s6;s2s9;s10s11;s9;s13;s2s14;s3;s4;s5;s5;s7;s7;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4089925 0.4303113 0.3404633 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= 6328 NPrTT= 32733 LenC2= 5910 LenP2D= 20567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.64D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -630.925402075955 -630.975734804434 -0.050332728479 -631.052330097421 -0.076595292986 -630.575737013324 0.476593084096 -631.023273761910 -0.447536748585 -631.084032385263 -0.060758623353 -631.085637598063 -0.001605212800 -631.085782039257 -0.000144441194 -631.085803434678 -0.000021395421 -631.085804644098 -0.000001209420 -631.085777268511 0.000027375588 -631.085777531646 -0.000000263135 -631.085777513824 0.000000017822 -631.085777703507 -0.000000189683 -631.085777710108 -0.000000006601 -631.085777710301 -0.000000000193 -631.085777710407 -0.000000000106 -631.085777710418 -0.000000000011 -631.085777710 18 6.279885707779e+02 -3.294842351731e+03 1.122491767014e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281432. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.70D-15 1.23D-09 XBig12= 5.21D+02 1.47D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.70D-15 1.23D-09 XBig12= 1.32D+02 1.72D+00. 78 vectors produced by pass 2 Test12= 7.70D-15 1.23D-09 XBig12= 6.32D-01 6.54D-02. 78 vectors produced by pass 3 Test12= 7.70D-15 1.23D-09 XBig12= 3.12D-04 1.28D-03. 58 vectors produced by pass 4 Test12= 7.70D-15 1.23D-09 XBig12= 4.71D-08 1.72D-05. 8 vectors produced by pass 5 Test12= 7.70D-15 1.23D-09 XBig12= 5.39D-12 1.56D-07. 2 vectors produced by pass 6 Test12= 7.70D-15 1.23D-09 XBig12= 2.30D-15 4.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 380 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.891 -10.268 154.153 5.796 0.160 73.243 414.271 -36.340 337.472 11.482 6.264 128.121 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1350.300S 2017-07-20T04:16:18.000+02:00 -18.76816 -14.00161 -9.95770 -9.95749 -9.94684 -9.94170 -9.93137 -9.93111 -9.92911 -9.92465 -9.92200 -9.91720 -9.91570 -9.91149 -9.90919 -0.95404 -0.86905 -0.79058 -0.74282 -0.72921 -0.69948 -0.67505 -0.63413 -0.59949 -0.58576 -0.56375 -0.54612 -0.50985 -0.48076 -0.47012 -0.45530 -0.44445 -0.42038 -0.40507 -0.39805 -0.39123 -0.37751 -0.37584 -0.36997 -0.35553 -0.35210 -0.33490 -0.32826 -0.30555 -0.30321 -0.29942 -0.27848 -0.26789 -0.23371 -0.21508 -0.20640 -0.20612 -0.09166 -0.06078 -0.02710 0.01559 0.03053 0.06603 0.08235 0.09123 0.10034 0.10535 0.11351 0.11970 0.12591 0.13010 0.14157 0.15348 0.15977 0.16625 0.17647 0.17984 0.19256 0.19565 0.20482 0.22098 0.22542 0.23790 0.24179 0.25935 0.26368 0.26760 0.28228 0.29214 0.29637 0.30393 0.31117 0.32132 0.32477 0.33212 0.34215 0.34266 0.34919 0.35123 0.35835 0.36248 0.36538 0.37219 0.38072 0.39284 0.39848 0.40478 0.40982 0.41833 0.42293 0.44054 0.44704 0.46638 0.47576 0.48321 0.50503 0.52590 0.53870 0.54318 0.55996 0.57570 0.58406 0.58614 0.62189 0.63259 0.64964 0.66459 0.68764 0.69660 0.69950 0.73765 0.78874 0.81062 0.83044 0.87217 0.87830 0.89605 0.91715 0.93041 0.94363 0.95728 0.96687 0.97421 1.00120 1.01347 1.01771 1.07699 1.11110 1.12411 1.14193 1.16108 1.19099 1.19898 1.20786 1.25141 1.29496 1.31435 1.39264 1.41921 1.45257 1.47998 1.63499 22.27557 22.45616 22.48829 22.54854 22.58400 22.58951 22.61397 22.64254 22.66024 22.67837 22.72226 22.74267 22.80388 31.54132 41.49416 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 O N C C C C C C C C C C C C C H H H H H H H H H H H -0.292006 -0.014250 -0.094478 -0.281873 -0.458704 0.346239 -0.556451 0.212154 0.237326 -0.392635 -0.081492 -0.350398 -0.307500 -0.193533 -0.371526 0.229073 0.238762 0.216186 0.245731 0.235808 0.217957 0.247641 0.263988 0.234450 0.228050 0.241480 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C C C C C C C C -0.292006 -0.014250 0.134596 -0.043111 0.003213 0.346239 -0.102686 0.212154 0.237326 -0.144994 -0.081492 -0.086410 -0.073050 0.034517 -0.130046 0.00000 -1.60485649e-01 -1.34330843e+00 -8.41428155e-01 2.12890703e+02 -1.02677902e+01 1.54153272e+02 5.79603336e+00 1.60369089e-01 7.32427347e+01 -7.4923 -0.0004 -0.0001 0.0005 4.8817 11.1832 72.0799 83.5639 141.2135 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 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 72.0144 83.5502 141.2092 184.6532 220.6662 237.9641 337.7285 366.0108 404.3216 422.7872 439.4537 455.4704 508.3727 540.3707 551.3407 574.8632 636.4408 655.2775 672.9804 697.5871 734.5123 781.2201 812.0650 823.1041 841.5123 852.8684 861.6706 888.8455 936.6067 954.0693 977.2741 980.8260 985.7649 1017.7817 1038.9705 1057.7781 1061.3332 1087.4461 1143.9454 1177.3340 1195.7036 1209.6806 1221.2705 1235.2111 1240.4285 1249.1627 1305.2880 1322.1848 1348.7423 1364.5286 1365.7697 1383.5151 1407.5795 1425.0617 1453.3351 1458.1966 1470.0427 1500.3626 1563.1704 1586.5636 1616.6181 2965.3580 3005.8148 3049.1906 3066.9964 3093.7781 3110.7065 3122.3056 3132.3498 3145.3955 3168.8132 3172.8433 4.8649 3.5616 2.7982 5.2778 3.9801 3.5307 3.9791 3.8058 3.9929 4.0818 4.3567 4.2254 4.3403 3.6318 5.0549 6.4460 2.7482 5.6556 5.2464 4.5045 3.0000 1.7432 3.0258 2.9188 4.3587 2.0704 2.3331 2.4906 1.4101 4.5466 2.0316 1.3629 1.3760 1.9224 2.3853 2.0186 1.4488 1.6136 1.3042 1.3759 1.4464 2.0351 1.4824 1.5689 1.5972 1.6952 1.4026 1.6588 2.5995 1.8791 2.5534 2.1440 3.0796 3.3274 1.3451 1.1058 2.1450 3.9458 7.3797 6.0850 7.0829 1.0676 1.0608 1.0913 1.1019 1.0875 1.0949 1.0892 1.0894 1.0886 1.0992 1.0961 0.0149 0.0146 0.0329 0.1060 0.1142 0.1178 0.2674 0.3004 0.3846 0.4299 0.4957 0.5165 0.6609 0.6248 0.9053 1.2551 0.6559 1.4308 1.4000 1.2915 0.9536 0.6268 1.1756 1.1651 1.8186 0.8873 1.0206 1.1593 0.7288 2.4383 1.1432 0.7725 0.7878 1.1733 1.5170 1.3307 0.9615 1.1242 1.0056 1.1237 1.2184 1.7546 1.3027 1.4104 1.4480 1.5585 1.4080 1.7086 2.7861 2.0614 2.8062 2.4180 3.5949 3.9812 1.6739 1.3854 2.7311 5.2333 10.6243 9.0246 10.9062 5.5313 5.6469 5.9780 6.1068 6.1329 6.2423 6.2564 6.2977 6.3456 6.5030 6.5012 1.7908 0.2893 1.7285 3.9157 3.5729 5.5550 2.6861 3.8837 5.7027 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