Gaussian 09 GINC-KIMIK2065 CBGUSER 000095213 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 178.12319999999994 0 1 AuxInfo=1/0/N:6,7,14,11,12,9,10,4,13,8,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:29OO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s4;s3;s5;s5;s8s9;s8s10;s2s3;s13;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17039.inp" -scrdir="/scratch/" chk=000095213.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000095213 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 16 16 14 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 15.9949146 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 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 2 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 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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 14 14 14 4 5 13 8 13 26 6 7 15 9 10 16 17 18 19 20 21 11 12 11 22 12 23 24 25 14 27 28 29 1.4713 1.3739 1.2159 1.4358 1.4081 1.02 1.5212 1.5222 1.1117 1.4 1.4119 1.095 1.0974 1.0985 1.0946 1.098 1.0989 1.4036 1.4147 1.3965 1.0866 1.3874 1.0881 1.0971 1.0885 1.5056 1.0974 1.1036 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 8 13 1 1 1 6 6 7 1 1 9 4 4 4 16 16 17 4 4 4 19 19 20 3 3 11 5 5 11 5 5 12 8 8 9 8 8 10 2 2 3 13 13 13 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 5 13 26 26 6 7 15 7 15 15 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 11 12 12 11 22 22 12 23 23 9 24 24 10 25 25 3 14 14 27 28 29 28 29 29 119.4 125.9428 115.2749 118.7822 108.7078 101.7967 108.3658 113.5591 112.0429 111.7158 125.8123 112.9072 121.27 111.7051 111.7896 111.1567 107.8642 107.6346 106.4351 111.5222 111.0772 111.2149 108.3518 107.9896 106.4835 122.5415 117.2826 120.1759 119.258 121.3349 119.406 119.1545 119.2709 121.5746 120.0746 120.3523 119.573 120.0667 120.5404 119.3928 122.843 123.4418 113.7152 112.5816 109.5062 112.5982 106.7809 108.2643 106.7877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 13 13 26 26 8 8 26 26 1 1 1 7 7 7 15 15 15 1 1 1 6 6 6 15 15 15 1 1 10 10 1 1 9 9 3 3 12 12 3 3 11 11 5 5 22 22 5 5 23 23 2 2 2 3 3 3 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 4 4 4 5 5 8 8 8 8 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 14 6 7 15 9 10 11 12 11 12 2 14 2 14 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 11 22 11 22 12 23 12 23 9 24 9 24 10 25 10 25 8 24 8 24 8 25 8 25 27 28 29 27 28 29 77.3325 -162.5471 -44.6678 7.1862 -173.9846 -1.0762 178.9764 179.0219 -0.9255 0.0217 -179.9808 179.9205 -0.0821 174.4923 -64.5302 54.2487 61.9647 -177.0577 -58.2788 -65.7718 55.2058 173.9847 -177.2255 61.7967 -56.6144 -60.5764 178.4458 60.0346 67.3293 -53.6485 -172.0597 178.7917 -0.8391 0.0535 -179.5773 -178.8551 1.054 0.034 179.9431 -179.9982 -0.0209 -0.0523 179.925 -179.9106 0.0203 0.1408 -179.9284 -0.0435 179.979 179.5944 -0.383 -0.1302 179.9382 179.9629 0.0313 118.6132 -0.0099 -118.6521 -61.3842 179.9926 61.3505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 174 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 29 29 29 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= 33235 LenC2= 5869 LenP2D= 19561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.96D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.00443 0.00677 0.01059 0.01166 0.01278 0.01402 0.01583 0.01747 0.01948 0.02016 0.02048 0.02067 0.02091 0.02094 0.02107 0.02150 0.03601 0.04301 0.05178 0.05556 0.05670 0.05729 0.05758 0.07129 0.07468 0.07929 0.14840 0.15233 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16054 0.16107 0.16209 0.17917 0.20134 0.21944 0.22878 0.23032 0.23565 0.24065 0.24993 0.25363 0.29613 0.30439 0.30620 0.31662 0.32522 0.33187 0.33598 0.33780 0.33830 0.33942 0.33972 0.34018 0.34125 0.34248 0.34347 0.34822 0.34998 0.35097 0.35851 0.36702 0.40446 0.41435 0.42244 0.43800 0.44342 0.44549 0.45643 0.48424 0.50213 0.52841 0.84429 RFO step: Lambda=-2.06498813D-07. 1 2 0.00102868 0.00000076 0.00000051 0.00000007 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 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 2.81703 2.65421 2.39496 2.69794 2.63631 1.93310 2.90866 2.89512 2.09755 2.67812 2.67966 2.08933 2.08492 2.08672 2.08812 2.08464 2.08653 2.67904 2.68802 2.66887 2.06705 2.65272 2.06735 2.06236 2.07503 2.89307 2.09002 2.07726 2.09001 2.08242 2.24907 2.00862 2.02549 1.92454 1.82993 1.89195 1.97196 1.93015 1.91144 2.19374 2.00844 2.08085 1.92372 1.95210 1.91780 1.88850 1.89191 1.88837 1.92539 1.93053 1.92446 1.89698 1.89492 1.89071 2.15406 2.05229 2.07684 2.10536 2.11521 2.06261 2.09790 2.07116 2.11411 2.09664 2.08011 2.10643 2.10878 2.09455 2.07986 2.15934 2.13934 1.98451 1.94397 1.89286 1.94433 1.89703 1.88739 1.89726 1.34141 -2.81411 -0.77381 0.06835 -3.09272 0.00035 3.14066 -3.14152 -0.00120 -0.00041 3.14080 3.14146 -0.00052 -3.13663 -1.03490 1.06265 1.10524 -3.07621 -0.97866 -1.04434 1.05739 -3.12824 3.12713 1.02776 -1.06317 -1.05967 3.12415 1.03322 1.10025 -0.99911 -3.09005 3.11736 -0.02146 -0.00401 3.14035 -3.12060 0.01615 0.00286 3.13961 3.13974 0.00027 -0.00056 -3.14003 -3.14095 0.00178 -0.00058 -3.14103 0.00288 -3.14087 -3.14141 -0.00197 -0.00058 3.13987 -3.13721 0.00324 2.08260 -0.00426 -2.09163 -1.05861 3.13771 1.05035 -0.00007 0.00003 -0.00006 -0.00002 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00010 0.00004 0.00002 0.00005 0.00004 0.00001 0.00003 0.00004 -0.00006 0.00005 0.00005 0.00001 0.00002 0.00002 0.00001 0.00003 0.00003 0.00003 0.00004 0.00003 0.00011 -0.00008 0.00003 0.00005 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00005 0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00010 -0.00005 0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00010 0.00008 0.00012 0.00000 0.00001 0.00003 0.00000 0.00004 0.00014 0.00003 0.00008 0.00003 0.00004 0.00006 0.00003 -0.00004 0.00010 0.00014 0.00004 0.00012 0.00000 0.00001 0.00003 0.00007 0.00004 0.00003 0.00004 0.00004 -0.00016 -0.00002 0.00019 -0.00005 0.00010 -0.00008 0.00006 -0.00007 0.00003 -0.00015 0.00017 -0.00002 0.00015 -0.00001 0.00003 -0.00006 -0.00002 -0.00010 0.00015 0.00002 -0.00010 -0.00001 0.00001 -0.00007 -0.00009 0.00007 0.00002 0.00001 -0.00010 0.00009 0.00000 -0.00007 0.00007 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00010 0.00021 -0.00011 0.00018 -0.00002 0.00019 -0.00015 -0.00007 -0.00015 -0.00049 -0.00038 -0.00033 -0.00011 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00005 -0.00001 -0.00004 -0.00028 -0.00025 -0.00037 -0.00041 -0.00039 -0.00051 -0.00045 -0.00043 -0.00054 0.00057 0.00047 0.00061 0.00062 0.00052 0.00066 0.00060 0.00050 0.00064 0.00014 0.00011 0.00004 0.00002 -0.00010 -0.00007 -0.00002 0.00001 -0.00003 -0.00004 0.00000 -0.00002 0.00005 0.00004 0.00003 0.00002 -0.00003 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00005 -0.00004 -0.00018 -0.00010 -0.00003 -0.00016 -0.00008 0.00000 -0.00032 0.00002 -0.00005 0.00002 0.00006 0.00000 0.00009 -0.00013 0.00003 0.00021 -0.00002 0.00003 0.00011 0.00009 -0.00003 0.00008 0.00010 -0.00009 0.00004 0.00001 0.00000 -0.00005 0.00007 0.00001 0.00006 -0.00003 0.00005 0.00014 0.00006 0.00044 -0.00004 -0.00004 0.00008 0.00007 -0.00011 0.00038 -0.00009 -0.00008 -0.00013 0.00009 -0.00009 0.00000 0.00009 -0.00008 0.00008 -0.00005 0.00003 -0.00008 -0.00014 0.00014 -0.00012 0.00004 0.00007 0.00002 0.00000 -0.00015 0.00015 0.00004 0.00000 -0.00004 -0.00004 -0.00003 0.00007 -0.00014 0.00011 0.00004 -0.00001 0.00008 -0.00007 -0.00002 0.00018 -0.00017 -0.00008 0.00016 0.00013 -0.00008 -0.00009 -0.00005 0.00084 0.00069 0.00066 -0.00142 -0.00142 0.00073 0.00070 0.00064 0.00061 -0.00073 0.00024 -0.00065 0.00033 0.00104 0.00098 0.00089 0.00119 0.00114 0.00105 0.00150 0.00144 0.00135 0.00149 0.00144 0.00141 0.00145 0.00140 0.00136 0.00117 0.00112 0.00109 -0.00001 0.00008 -0.00002 0.00008 -0.00002 -0.00013 -0.00002 -0.00013 -0.00010 -0.00011 -0.00007 -0.00008 0.00006 0.00022 0.00003 0.00019 0.00006 0.00007 -0.00003 -0.00002 0.00001 -0.00015 0.00013 -0.00003 -0.00087 -0.00083 -0.00095 -0.00184 -0.00180 -0.00192 -0.00036 0.00001 -0.00015 0.00010 0.00018 0.00000 0.00010 -0.00010 0.00003 0.00025 0.00012 0.00007 0.00019 0.00012 0.00001 0.00014 0.00013 -0.00013 0.00014 0.00015 0.00004 0.00007 0.00007 0.00001 0.00009 0.00004 0.00009 0.00017 0.00010 0.00048 -0.00020 -0.00006 0.00027 0.00002 -0.00001 0.00030 -0.00003 -0.00015 -0.00010 -0.00006 0.00008 -0.00002 0.00024 -0.00009 0.00011 -0.00011 0.00002 -0.00018 0.00001 0.00016 -0.00022 0.00003 0.00008 -0.00006 -0.00009 -0.00008 0.00017 0.00005 -0.00010 0.00005 -0.00005 -0.00010 0.00015 -0.00012 0.00010 0.00003 -0.00003 0.00007 -0.00004 -0.00012 0.00040 -0.00027 0.00010 0.00014 0.00032 -0.00022 -0.00016 -0.00019 0.00035 0.00031 0.00033 -0.00153 -0.00144 0.00075 0.00069 0.00065 0.00060 -0.00075 0.00020 -0.00066 0.00029 0.00076 0.00072 0.00052 0.00078 0.00074 0.00054 0.00105 0.00101 0.00081 0.00206 0.00191 0.00202 0.00206 0.00191 0.00202 0.00177 0.00162 0.00173 0.00012 0.00019 0.00002 0.00010 -0.00012 -0.00021 -0.00004 -0.00012 -0.00012 -0.00015 -0.00007 -0.00010 0.00011 0.00027 0.00006 0.00021 0.00003 0.00006 -0.00004 -0.00001 -0.00001 -0.00016 0.00008 -0.00007 -0.00106 -0.00093 -0.00098 -0.00200 -0.00187 -0.00192 2.81667 2.65421 2.39482 2.69804 2.63650 1.93310 2.90876 2.89502 2.09758 2.67837 2.67978 2.08939 2.08512 2.08684 2.08813 2.08478 2.08667 2.67891 2.68817 2.66902 2.06709 2.65280 2.06742 2.06238 2.07512 2.89311 2.09011 2.07743 2.09011 2.08290 2.24887 2.00856 2.02575 1.92456 1.82992 1.89225 1.97193 1.93000 1.91134 2.19368 2.00851 2.08083 1.92395 1.95201 1.91791 1.88839 1.89193 1.88819 1.92540 1.93069 1.92424 1.89701 1.89499 1.89065 2.15397 2.05221 2.07700 2.10541 2.11511 2.06266 2.09785 2.07106 2.11426 2.09652 2.08020 2.10646 2.10875 2.09462 2.07981 2.15921 2.13973 1.98424 1.94407 1.89300 1.94465 1.89681 1.88723 1.89707 1.34175 -2.81379 -0.77348 0.06683 -3.09416 0.00110 3.14135 -3.14086 -0.00060 -0.00116 3.14100 3.14080 -0.00023 -3.13587 -1.03418 1.06317 1.10602 -3.07547 -0.97812 -1.04329 1.05840 -3.12743 3.12919 1.02968 -1.06115 -1.05761 3.12606 1.03524 1.10202 -0.99749 -3.08832 3.11748 -0.02127 -0.00399 3.14045 -3.12072 0.01594 0.00282 3.13949 3.13962 0.00011 -0.00062 -3.14013 -3.14084 0.00205 -0.00052 -3.14082 0.00290 -3.14081 -3.14145 -0.00198 -0.00059 3.13971 -3.13713 0.00317 2.08155 -0.00519 -2.09260 -1.06061 3.13584 1.04843 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000026 0.003691 0.001029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.538708e-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 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 14 14 14 4 5 13 8 13 26 6 7 15 9 10 16 17 18 19 20 21 11 12 11 22 12 23 24 25 14 27 28 29 1.4907 1.4045 1.2674 1.4277 1.3951 1.023 1.5392 1.532 1.11 1.4172 1.418 1.1056 1.1033 1.1042 1.105 1.1031 1.1041 1.4177 1.4224 1.4123 1.0938 1.4038 1.094 1.0914 1.0981 1.5309 1.106 1.0992 1.106 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 8 8 13 1 1 1 6 6 7 1 1 9 4 4 4 16 16 17 4 4 4 19 19 20 3 3 11 5 5 11 5 5 12 8 8 9 8 8 10 2 2 3 13 13 13 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 5 13 26 26 6 7 15 7 15 15 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 11 12 12 11 22 22 12 23 23 9 24 24 10 25 25 3 14 14 27 28 29 28 29 29 119.3138 128.8625 115.0856 116.0519 110.2679 104.847 108.4006 112.9851 110.5894 109.5173 125.6921 115.0749 119.2239 110.2208 111.847 109.8818 108.2032 108.3986 108.1956 110.3168 110.611 110.2633 108.6887 108.5707 108.3295 123.4186 117.5873 118.994 120.6281 121.1926 118.1791 120.2008 118.6689 121.1297 120.1289 119.1813 120.6897 120.8239 120.0091 119.167 123.7208 122.575 113.7042 111.381 108.4531 111.4019 108.692 108.1397 108.7049 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 5 5 5 4 4 13 13 26 26 8 8 26 26 1 1 1 7 7 7 15 15 15 1 1 1 6 6 6 15 15 15 1 1 10 10 1 1 9 9 3 3 12 12 3 3 11 11 5 5 22 22 5 5 23 23 2 2 2 3 3 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 4 4 4 5 5 8 8 8 8 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 6 7 15 9 10 11 12 11 12 2 14 2 14 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 11 22 11 22 12 23 12 23 9 24 9 24 10 25 10 25 8 24 8 24 8 25 8 25 27 28 29 27 28 76.8569 -161.2366 -44.3362 3.9164 -177.1999 0.0199 179.9466 -179.9956 -0.069 -0.0233 179.9547 179.9924 -0.0296 -179.7159 -59.2955 60.8856 63.3257 -176.2539 -56.0728 -59.8365 60.584 -179.2349 179.1711 58.8865 -60.9152 -60.7147 179.0007 59.199 63.0396 -57.245 -177.0467 178.6116 -1.2296 -0.2298 179.929 -178.7974 0.9251 0.1637 179.8863 179.8938 0.0152 -0.0318 -179.9105 -179.9634 0.1022 -0.0334 -179.9678 0.1648 -179.9585 -179.9894 -0.1126 -0.0334 179.9015 -179.749 0.1859 119.3244 -0.2442 -119.8413 -60.6539 179.7775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:6,7,14,11,12,9,10,4,13,8,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:29OO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s4;s3;s5;s5;s8s9;s8s10;s2s3;s13;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.509054 0.000000 5.584187 2.306117 0.000000 1.471303 7.031620 6.539447 0.000000 1.373852 5.191640 4.218914 2.456986 0.000000 2.432007 7.175441 6.839414 1.521236 3.112630 0.000000 2.323227 8.449030 7.809480 1.522153 3.618261 2.546005 0.000000 4.152008 2.913734 1.435824 5.117753 2.784070 5.481473 6.376717 0.000000 2.469447 4.135883 3.757753 2.922875 1.399960 3.350906 4.325685 2.425815 0.000000 2.321854 5.274473 3.714370 3.694589 1.411906 4.287194 4.610008 2.427599 2.450586 0.000000 3.710897 2.798664 2.489902 4.316575 2.412684 4.628361 5.702452 1.403555 1.396480 2.815385 0.000000 3.607436 4.309429 2.434191 4.863765 2.413933 5.337425 5.912466 1.414735 2.814534 1.387429 2.442878 0.000000 6.569661 1.215864 1.408118 7.323998 5.200150 7.532293 8.682341 2.533357 4.412612 4.953338 3.017731 3.770934 0.000000 7.957184 2.400582 2.440277 8.787638 6.583553 8.986665 10.120809 3.823023 5.891740 6.154272 4.503401 4.850174 1.505596 0.000000 2.105068 6.565622 6.355144 1.111692 2.641892 2.195311 2.192036 4.987380 2.639848 4.000962 3.991333 4.987865 6.986589 8.474944 0.000000 3.398579 7.863172 7.754938 2.178354 4.121931 1.094986 2.841056 6.424724 4.183299 5.355056 5.446940 6.382470 8.337988 9.809910 2.593835 0.000000 2.742530 6.288691 6.107348 2.181248 2.913190 1.097411 3.501620 4.832687 2.806890 4.076174 3.914072 4.897510 6.692938 8.136618 2.530741 1.772160 0.000000 2.652096 7.752902 7.168291 2.174216 3.443569 1.098532 2.806148 5.822131 3.982011 4.348130 5.185214 5.464525 7.980466 9.378299 3.108535 1.770474 1.758764 0.000000 3.315011 9.109252 8.673469 2.176605 4.538239 2.827721 1.094604 7.248971 5.044746 5.631055 6.438832 6.898616 9.451672 10.920472 2.597177 2.684762 3.844649 3.175825 0.000000 2.578348 8.560723 7.839583 2.173611 3.777878 3.496592 1.097978 6.434387 4.533089 4.642061 5.842309 5.918909 8.743741 10.149715 2.506615 3.846947 4.335828 3.806662 1.777785 0.000000 2.535931 8.968186 8.110393 2.176001 3.906009 2.820775 1.098859 6.681078 4.845556 4.657414 6.179545 6.025561 9.092028 10.487286 3.105778 3.216327 3.814265 2.635049 1.774433 1.760034 0.000000 2.775212 4.552278 4.635654 2.643149 2.173212 2.976795 4.090226 3.406682 1.086627 3.440450 2.149660 3.901127 5.068032 6.572922 2.076568 3.582014 2.438655 3.842456 4.604039 4.385598 4.778651 0.000000 2.498849 6.317228 4.598222 3.965609 2.163238 4.603413 4.565148 3.425718 3.425801 1.088057 3.903070 2.165573 5.909540 7.014003 4.476012 5.675515 4.598789 4.452048 5.640208 4.543346 4.389845 4.327346 0.000000 4.619090 2.080998 2.742999 4.987828 3.407185 5.187666 6.419864 2.174843 2.160133 3.912520 1.097136 3.439756 2.716325 4.207607 4.494954 5.862076 4.372409 5.856684 7.040437 6.583467 6.994354 2.471500 5.000184 0.000000 4.464311 4.837027 2.647744 5.808856 3.401174 6.277538 6.743698 2.179754 3.903031 2.142940 3.431177 1.088497 4.055525 4.843361 6.004005 7.346178 5.870470 6.286557 7.771135 6.698566 6.745723 4.989622 2.491464 4.342494 0.000000 6.037077 3.196193 1.019975 7.137192 4.720072 7.470809 8.318887 2.086268 4.511742 3.926315 3.366067 2.542034 2.099094 2.551182 7.052266 8.442622 6.795830 7.687751 9.246148 8.305892 8.520830 5.470456 4.632570 3.744425 2.311498 0.000000 8.249191 3.128168 2.766628 9.165659 6.893056 9.521915 10.414267 4.147651 6.313368 6.346112 4.962799 5.013527 2.177173 1.097417 8.837715 10.381063 8.749559 9.912175 11.256673 10.332368 10.780702 7.049932 7.132674 4.776096 4.868364 2.627045 0.000000 8.709631 2.544281 3.373753 9.416687 7.341914 9.562625 10.794337 4.659364 6.495771 7.058139 5.102011 5.807856 2.143461 1.103613 9.018379 10.310002 8.663435 10.025694 11.529992 10.845074 11.227841 7.044157 7.970985 4.586987 5.892492 3.627899 1.766810 0.000000 8.252446 3.128508 2.766605 9.147241 6.892021 9.228025 10.483943 4.147528 6.319158 6.338741 4.970641 5.005375 2.177334 1.097364 8.952452 10.084879 8.355026 9.507525 11.311590 10.579410 10.751898 7.061165 7.121660 4.791248 4.854073 2.625952 1.778586 1.766846 0.000000 2.1119879 0.2709760 0.2494891 -9.95094 -9.94085 -9.90416 -9.89959 -9.89609 -9.89592 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0.95596 0.96312 0.97349 0.97733 1.00738 1.01926 1.05389 1.05786 1.06392 1.07216 1.09958 1.11550 1.14058 1.14962 1.17166 1.18863 1.22341 1.24856 1.25811 1.28720 1.31486 1.38113 1.41092 1.48778 1.67763 1.84795 22.29244 22.42164 22.49256 22.55925 22.58286 22.62260 22.63080 22.64160 22.64661 22.73342 22.80248 31.50415 41.54853 41.59766 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 1.13229 0.85935 0.94140 0.90826 1.00992 1.14238 1.29781 0.19004 0.33025 0.46056 1.13242 0.85928 0.96947 0.83847 1.31301 1.08391 1.02388 0.41336 0.23499 0.36308 1.15916 0.83112 0.82243 0.75403 0.96474 0.99432 1.15450 0.14125 0.17240 0.46941 1.17447 0.81408 0.75090 0.52700 0.84142 0.78249 0.91752 0.03350 0.04913 0.08116 1.17440 0.81402 0.77756 0.27070 0.77670 0.95411 0.83028 -0.05118 -0.10223 0.15729 1.17420 0.81432 0.72720 0.67678 0.93439 0.91614 0.88451 0.23345 0.20450 0.14475 1.17421 0.81427 0.72718 0.68888 0.88015 0.91668 0.93151 0.14695 0.20045 0.23245 1.17435 0.81410 0.76180 0.30493 0.80260 0.94210 0.84275 -0.10425 -0.17940 0.16462 1.17427 0.81408 0.74520 0.51843 0.92867 0.91486 0.81604 0.06318 0.13740 0.27171 1.17432 0.81409 0.74927 0.53959 0.92722 0.91537 0.79984 0.06633 0.16903 0.23409 1.17432 0.81401 0.74789 0.57005 0.92889 0.93042 0.77812 0.04913 0.13737 0.22029 1.17432 0.81410 0.74794 0.53284 0.93033 0.90711 0.80432 0.14244 0.12282 0.25492 1.17450 0.81417 0.79384 0.21663 0.90846 0.84280 0.75511 0.05207 0.07258 0.14423 1.17416 0.81428 0.72529 0.71812 0.88160 0.94486 0.92953 0.16244 0.25968 0.21038 0.51749 0.28475 0.51224 0.27023 0.51337 0.23828 0.50951 0.25754 0.51318 0.28146 0.51155 0.25269 0.50989 0.26084 0.51918 0.23908 0.51471 0.23044 0.50201 0.19093 0.51984 0.25699 0.49953 0.20003 0.50838 0.25177 0.50404 0.23305 0.50844 0.25185 0.0234 -1.9030 0.8538 2.0859 -66.2969 -82.4780 -85.6779 16.4366 -5.2669 -2.0002 11.8540 -4.3270 -7.5270 16.4366 -5.2669 -2.0002 -54.2956 -10.2305 43.3013 3.0262 -19.4091 22.6613 -3.5699 3.7278 20.1779 -5.1420 -4420.6886 -593.7494 -242.8209 145.9136 50.4234 31.7540 8.5479 104.3466 25.8678 -940.0784 -851.1595 -146.5506 8.7097 22.9265 -2.2820 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 0 178.12319999999994 AuxInfo=1/0/N:6,7,14,11,12,9,10,4,13,8,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:29OO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s4;s3;s5;s5;s8s9;s8s10;s2s3;s13;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.703511 0.000000 5.670240 2.348514 0.000000 1.490708 7.219779 6.621327 0.000000 1.404545 5.359232 4.272177 2.499028 0.000000 2.486164 7.357752 6.946215 1.539196 3.183248 0.000000 2.395773 8.658506 7.935723 1.532029 3.706351 2.560834 0.000000 4.246436 2.995008 1.427687 5.207553 2.845932 5.594382 6.512535 0.000000 2.510749 4.284004 3.782620 2.966135 1.417200 3.380582 4.398307 2.452438 0.000000 2.381526 5.393396 3.736476 3.762474 1.418017 4.409378 4.746082 2.457676 2.445713 0.000000 3.780061 2.924260 2.505513 4.377671 2.458142 4.684016 5.795199 1.417689 1.412305 2.829120 0.000000 3.683976 4.394978 2.437734 4.942256 2.446210 5.463926 6.053512 1.422439 2.816165 1.403761 2.447063 0.000000 6.692411 1.267361 1.395078 7.450952 5.292666 7.674244 8.839057 2.546364 4.493833 4.992492 3.085353 3.778948 0.000000 8.079848 2.457496 2.450974 8.924710 6.675721 9.148774 10.286922 3.842438 5.985978 6.182337 4.588540 4.847496 1.530946 0.000000 2.121053 6.746001 6.417952 1.109976 2.675536 2.191529 2.171500 5.057353 2.691530 4.038407 4.047790 5.036260 7.105646 8.608006 0.000000 3.446172 7.965648 7.805247 2.183558 4.163767 1.105625 2.846073 6.484498 4.159406 5.456352 5.437555 6.475336 8.416601 9.916385 2.533099 0.000000 2.761115 6.461556 6.184858 2.202334 2.946392 1.103294 3.523172 4.911779 2.813592 4.143406 3.948318 4.975711 6.819015 8.284086 2.561102 1.789353 0.000000 2.744295 8.032949 7.393530 2.178192 3.588945 1.104244 2.783467 6.047099 4.081509 4.579210 5.331950 5.712172 8.228256 9.647356 3.103092 1.792330 1.788148 0.000000 3.378666 9.247875 8.747789 2.177996 4.599767 2.824732 1.104985 7.336684 5.068527 5.748054 6.473411 7.008994 9.550791 11.034944 2.532488 2.662720 3.849823 3.138408 0.000000 2.627845 8.773170 7.954683 2.180344 3.849881 3.515281 1.103142 6.558716 4.613380 4.745284 5.939941 6.033332 8.893672 10.303389 2.498259 3.849370 4.361345 3.794285 1.794180 0.000000 2.640389 9.223991 8.305570 2.176686 4.037826 2.811630 1.104146 6.881518 4.944117 4.873156 6.314246 6.248403 9.303573 10.709811 3.091007 3.212048 3.808611 2.580530 1.793669 1.789456 0.000000 2.810743 4.692705 4.657664 2.674954 2.193323 2.947341 4.139241 3.430685 1.093835 3.447324 2.156411 3.909735 5.152952 6.680184 2.142770 3.486482 2.394485 3.861892 4.594139 4.463804 4.829557 0.000000 2.557311 6.433799 4.617307 4.045821 2.167041 4.756527 4.728332 3.455006 3.430376 1.093995 3.922989 2.180647 5.939687 7.022436 4.519129 5.827566 4.685842 4.715628 5.803488 4.657522 4.650620 4.346223 0.000000 4.683788 2.206897 2.746509 5.044485 3.449668 5.220836 6.497806 2.170174 2.181517 3.920444 1.091356 3.434048 2.792992 4.315965 4.557057 5.819032 4.395296 5.971582 7.050960 6.676478 7.103352 2.485995 5.014338 0.000000 4.544229 4.906765 2.651500 5.895861 3.435947 6.425443 6.899420 2.188931 3.914187 2.163033 3.445160 1.098059 4.043805 4.805086 6.056918 7.468504 5.965988 6.564098 7.903891 6.819392 6.995031 5.007792 2.504579 4.345017 0.000000 6.118650 3.222603 1.022951 7.218133 4.765592 7.588063 8.452339 2.079207 4.531634 3.943383 3.381159 2.542191 2.060629 2.506734 7.110327 8.512236 6.876786 7.930695 9.335221 8.421627 8.732963 5.490477 4.643372 3.749353 2.307036 0.000000 8.326914 3.181934 2.761866 9.256078 6.942159 9.643134 10.535025 4.137365 6.373388 6.328426 5.021063 4.969794 2.191255 1.105991 8.922489 10.444370 8.857341 10.141467 11.325614 10.438606 10.966076 7.128239 7.089017 4.865663 4.784139 2.565942 0.000000 8.840765 2.561366 3.366767 9.564453 7.441477 9.727651 10.965283 4.672221 6.598881 7.088529 5.186880 5.802882 2.148832 1.099240 9.166845 10.415142 8.819594 10.291189 11.645017 11.007933 11.447930 7.164141 7.983340 4.700143 5.851954 3.574914 1.791869 0.000000 8.330540 3.184876 2.758755 9.248668 6.940204 9.365102 10.616305 4.135133 6.372432 6.324540 5.020904 4.965405 2.191512 1.105986 9.052629 10.181359 8.474287 9.754326 11.403018 10.693507 10.938233 7.128293 7.085224 4.866934 4.778385 2.559932 1.791111 1.792009 0.000000 2.0684112 0.2616346 0.2406272 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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 33235 LenC2= 5844 LenP2D= 19396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.25D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.226632022522 -632.232178827824 -0.005546805302 -632.427966034526 -0.195787206702 -631.956972667241 0.470993367285 -632.513068198289 -0.556095531048 -632.553870784522 -0.040802586233 -632.555163201666 -0.001292417144 -632.555180050042 -0.000016848376 -632.555186216651 -0.000006166609 -632.555200577419 -0.000014360768 -632.555200505267 0.000000072152 -632.555200771553 -0.000000266287 -632.555200817957 -0.000000046404 -632.555200825884 -0.000000007926 -632.555200826252 -0.000000000369 -632.555200826291 -0.000000000038 -632.555200826314 -0.000000000023 -632.555200826 17 6.300479646711e+02 -3.185350936712e+03 1.067676880880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.22065220e-03 -7.48699338e-01 3.35891180e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 7 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 0.011685866 -0.005188446 -0.001470956 0.016138370 0.067419500 -0.020920622 0.005073728 0.005965550 -0.002131816 0.003859323 -0.007313209 -0.001240043 -0.000637943 -0.009980282 0.003364186 -0.001612460 0.006296553 0.006020929 0.006203511 0.001320217 -0.005255410 -0.018593165 -0.004369959 0.002656173 0.003329418 0.000807429 -0.000355864 0.000049249 0.000849512 -0.000188273 -0.006660737 0.014944111 -0.004494683 -0.005233227 -0.000508531 0.000538439 -0.007585087 -0.065302191 0.019593310 -0.017616850 0.003707286 0.000307461 0.004323898 0.000771972 0.000487944 0.003977098 0.005279697 -0.002403313 -0.004245252 0.002419975 0.000133291 0.002733635 -0.004514944 0.000600363 0.004532139 0.005355539 -0.001722911 -0.001915527 -0.000730099 -0.003847643 -0.000820229 -0.000299921 0.004912887 0.001233259 0.004157365 -0.000931110 0.002920077 -0.002183905 0.000352733 0.001401619 -0.005523949 0.001711277 -0.003898090 -0.004609931 0.001748601 -0.003044073 -0.000287710 0.000392945 0.000378495 -0.005452687 -0.002679492 0.003034674 0.000184221 -0.000287189 0.000988280 -0.003213164 0.005108787 0.067419500 0.011720609 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -632.564704973652 -632.564722998179 -0.000018024527 -632.564718014476 0.000004983704 -632.564723619691 -0.000005605216 -632.564723796897 -0.000000177206 -632.564723801632 -0.000000004735 -632.564723802287 -0.000000000655 -632.564723802319 -0.000000000032 -632.564723802323 -0.000000000004 -632.564723802 9 6.294202010639e+02 -3.161774077087e+03 1.056214613928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 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 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 -18.781117 -18.734957 -14.041258 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 1.13234 0.85934 0.94331 0.91702 0.99135 1.13950 1.29480 0.20628 0.33828 0.46290 1.13252 0.85921 0.97275 0.86302 1.31274 1.04532 1.02012 0.43461 0.24706 0.37848 1.15915 0.83112 0.82405 0.74479 0.96970 0.99665 1.15252 0.12763 0.16939 0.46298 1.17450 0.81409 0.74914 0.53408 0.83922 0.77444 0.91139 0.03289 0.05672 0.08879 1.17445 0.81405 0.77508 0.29747 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0.50551 0.25981 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 O O N 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 -0.285111 -0.265817 -0.437990 0.024758 0.378543 -0.690606 -0.693396 0.483288 -0.351556 -0.375397 -0.364603 -0.428046 0.207908 -0.801089 0.196738 0.211873 0.246286 0.227317 0.203813 0.234734 0.224319 0.238155 0.249534 0.306267 0.217047 0.305368 0.235152 0.267833 0.234678 0.00000 1.18136211e-01 -8.54970517e-01 3.06862691e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3003 -2.1731 0.7800 2.3283 -66.7349 -83.3017 -86.1996 18.5905 -5.9956 -1.6919 12.0105 -4.5563 -7.4542 18.5905 -5.9956 -1.6919 -42.2105 -11.8977 41.3867 6.3441 -24.2236 21.2443 -1.6166 3.2478 19.3342 -6.1872 -4596.0279 -612.8405 -236.8274 186.5213 36.0562 44.9908 8.8445 100.4625 25.2607 -987.6148 -880.9219 -149.8749 7.9215 19.3938 0.1413 0 -632.5647238 5.478E-9 4.344E-5 8.9294995,-3.3874783,-5.5420211,13.8215916,-4.4575586,-1.2578546 C01 [X(C11H15N1O2)] 0.1181362 -0.8549705 0.3068627 @ 0.000049828 0.000124240 0.000024110 0.000048794 -0.000068393 0.000020459 0.000001829 -0.000057265 0.000045601 -0.000026212 -0.000135489 -0.000012236 0.000060981 -0.000102976 -0.000002093 0.000043305 0.000005529 -0.000048132 -0.000022878 0.000049929 -0.000020449 0.000044926 0.000082966 -0.000038232 -0.000017791 0.000058603 0.000003379 -0.000035916 -0.000020247 0.000003094 -0.000126183 -0.000012845 0.000018561 -0.000000120 -0.000013962 0.000004124 -0.000033236 0.000165345 -0.000090139 0.000070730 -0.000036156 0.000026355 0.000020893 0.000015022 -0.000005398 0.000001512 0.000026983 0.000004920 -0.000047080 0.000012312 0.000020237 0.000011234 -0.000016253 0.000031072 0.000003147 0.000010585 0.000007682 0.000004057 -0.000014061 -0.000033117 -0.000005541 -0.000028526 0.000030900 0.000007301 0.000009953 -0.000001395 0.000024572 -0.000014820 -0.000002372 -0.000000417 0.000009847 -0.000003594 -0.000008189 -0.000029994 0.000001471 0.000011160 -0.000005211 0.000009769 -0.000018376 -0.000013843 -0.000019968 -0.000039487 0.000021328 0.000004454 -0.000022843 -0.000022600 0.000020937 178.12319999999994 AuxInfo=1/0/N:6,7,14,11,12,9,10,4,13,8,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:29OO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s4;s3;s5;s5;s8s9;s8s10;s2s3;s13;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000095213 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:6,7,14,11,12,9,10,4,13,8,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:29OO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s4;s3;s5;s5;s8s9;s8s10;s2s3;s13;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17572.inp" -scrdir="/scratch/" chk=000095213-Freq.chk nprocshared=4 mem=3GB #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 000095213 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 16 16 14 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 15.9949146 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 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 2 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 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| 0.000142 0.000046 0.037366 0.008856 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.177983e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 843.5745153037 170 396 170 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 29 29 29 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 0 178.12319999999994 AuxInfo=1/0/N:6,7,14,11,12,9,10,4,13,8,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:29OO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s4;s3;s5;s5;s8s9;s8s10;s2s3;s13;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.703511 0.000000 5.670240 2.348514 0.000000 1.490708 7.219779 6.621328 0.000000 1.404546 5.359232 4.272176 2.499029 0.000000 2.486164 7.357752 6.946215 1.539196 3.183249 0.000000 2.395773 8.658506 7.935723 1.532029 3.706352 2.560834 0.000000 4.246437 2.995008 1.427686 5.207553 2.845932 5.594383 6.512535 0.000000 2.510749 4.284005 3.782620 2.966135 1.417201 3.380582 4.398307 2.452439 0.000000 2.381526 5.393396 3.736476 3.762474 1.418017 4.409379 4.746082 2.457676 2.445714 0.000000 3.780061 2.924260 2.505512 4.377671 2.458142 4.684016 5.795199 1.417689 1.412305 2.829120 0.000000 3.683976 4.394978 2.437733 4.942256 2.446210 5.463926 6.053513 1.422439 2.816165 1.403761 2.447063 0.000000 6.692411 1.267361 1.395078 7.450953 5.292666 7.674244 8.839058 2.546364 4.493833 4.992493 3.085354 3.778949 0.000000 8.079849 2.457496 2.450975 8.924711 6.675721 9.148774 10.286923 3.842438 5.985978 6.182337 4.588540 4.847496 1.530946 0.000000 2.121053 6.746001 6.417951 1.109976 2.675536 2.191529 2.171501 5.057353 2.691530 4.038407 4.047790 5.036260 7.105646 8.608006 0.000000 3.446172 7.965648 7.805247 2.183558 4.163767 1.105624 2.846073 6.484498 4.159406 5.456352 5.437555 6.475335 8.416601 9.916385 2.533099 0.000000 2.761115 6.461556 6.184857 2.202334 2.946392 1.103295 3.523172 4.911779 2.813591 4.143406 3.948318 4.975711 6.819015 8.284085 2.561102 1.789353 0.000000 2.744294 8.032949 7.393529 2.178191 3.588945 1.104245 2.783467 6.047099 4.081509 4.579210 5.331950 5.712172 8.228256 9.647356 3.103093 1.792330 1.788148 0.000000 3.378665 9.247874 8.747788 2.177995 4.599767 2.824731 1.104984 7.336684 5.068526 5.748053 6.473410 7.008993 9.550791 11.034944 2.532488 2.662720 3.849823 3.138408 0.000000 2.627845 8.773170 7.954683 2.180344 3.849882 3.515281 1.103142 6.558716 4.613380 4.745284 5.939941 6.033332 8.893673 10.303389 2.498259 3.849371 4.361345 3.794286 1.794180 0.000000 2.640389 9.223992 8.305570 2.176685 4.037827 2.811630 1.104147 6.881519 4.944117 4.873156 6.314246 6.248404 9.303574 10.709812 3.091008 3.212048 3.808611 2.580529 1.793669 1.789457 0.000000 2.810743 4.692705 4.657664 2.674955 2.193323 2.947341 4.139241 3.430685 1.093835 3.447324 2.156411 3.909734 5.152952 6.680183 2.142770 3.486482 2.394485 3.861892 4.594138 4.463804 4.829558 0.000000 2.557312 6.433799 4.617306 4.045821 2.167041 4.756528 4.728333 3.455006 3.430376 1.093995 3.922989 2.180647 5.939688 7.022436 4.519130 5.827566 4.685842 4.715628 5.803488 4.657523 4.650621 4.346223 0.000000 4.683789 2.206897 2.746509 5.044486 3.449669 5.220837 6.497806 2.170174 2.181517 3.920444 1.091357 3.434048 2.792992 4.315965 4.557057 5.819032 4.395296 5.971582 7.050960 6.676478 7.103353 2.485995 5.014338 0.000000 4.544229 4.906765 2.651499 5.895861 3.435947 6.425444 6.899420 2.188930 3.914188 2.163033 3.445159 1.098059 4.043805 4.805085 6.056918 7.468503 5.965987 6.564097 7.903890 6.819392 6.995031 5.007791 2.504579 4.345017 0.000000 6.118650 3.222603 1.022951 7.218133 4.765592 7.588064 8.452339 2.079206 4.531634 3.943383 3.381158 2.542191 2.060629 2.506734 7.110327 8.512236 6.876785 7.930695 9.335221 8.421627 8.732963 5.490476 4.643372 3.749353 2.307036 0.000000 8.326914 3.181934 2.761866 9.256078 6.942159 9.643135 10.535025 4.137365 6.373388 6.328426 5.021062 4.969793 2.191254 1.105991 8.922488 10.444369 8.857340 10.141466 11.325614 10.438606 10.966076 7.128238 7.089017 4.865663 4.784139 2.565942 0.000000 8.840766 2.561367 3.366767 9.564454 7.441477 9.727652 10.965284 4.672221 6.598882 7.088529 5.186880 5.802882 2.148832 1.099240 9.166845 10.415142 8.819594 10.291190 11.645017 11.007933 11.447931 7.164142 7.983340 4.700143 5.851954 3.574914 1.791869 0.000000 8.330540 3.184876 2.758755 9.248668 6.940204 9.365102 10.616305 4.135132 6.372432 6.324540 5.020904 4.965405 2.191512 1.105986 9.052629 10.181359 8.474286 9.754326 11.403017 10.693507 10.938234 7.128293 7.085224 4.866934 4.778385 2.559932 1.791111 1.792009 0.000000 C11H15NO2 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 0 178.12319999999994 AuxInfo=1/0/N:6,7,14,11,12,9,10,4,13,8,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:29OO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s4;s3;s5;s5;s8s9;s8s10;s2s3;s13;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0684111 0.2616346 0.2406271 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= 33235 LenC2= 5844 LenP2D= 19396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.25D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.241693587034 -632.192705553589 0.048988033445 -632.420826877907 -0.228121324318 -632.489413959071 -0.068587081164 -632.560367545147 -0.070953586076 -632.564109245214 -0.003741700066 -632.564664718931 -0.000555473718 -632.564761345928 -0.000096626997 -632.564767803342 -0.000006457415 -632.564709481506 0.000058321836 -632.564709223815 0.000000257691 -632.564709706582 -0.000000482767 -632.564709750979 -0.000000044397 -632.564709769990 -0.000000019011 -632.564709773322 -0.000000003332 -632.564709773374 -0.000000000052 -632.564709773384 -0.000000000010 -632.564709773380 0.000000000005 -632.564709773 18 6.294202098947e+02 -3.161773961939e+03 1.056214526967e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 402653184 MDV= 296905173 LenX= 296905173 LenY= 296875832 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148985. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.82D-15 1.11D-09 XBig12= 3.99D+02 1.51D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.82D-15 1.11D-09 XBig12= 1.25D+02 3.00D+00. 87 vectors produced by pass 2 Test12= 6.82D-15 1.11D-09 XBig12= 5.21D-01 6.70D-02. 87 vectors produced by pass 3 Test12= 6.82D-15 1.11D-09 XBig12= 2.50D-04 1.46D-03. 50 vectors produced by pass 4 Test12= 6.82D-15 1.11D-09 XBig12= 3.07D-08 1.65D-05. 7 vectors produced by pass 5 Test12= 6.82D-15 1.11D-09 XBig12= 2.18D-12 1.77D-07. 2 vectors produced by pass 6 Test12= 6.82D-15 1.11D-09 XBig12= 8.24D-16 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 407 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.108 -1.106 129.484 1.876 6.101 77.512 342.057 -17.814 278.341 2.112 25.108 118.664 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1139.100S Thu Oct 5 02:21:06 2017 -18.78113 -18.73496 -14.04126 -10.00579 -9.96133 -9.95836 -9.94805 -9.91111 -9.90496 -9.90347 -9.90331 -9.89915 -9.89015 -9.88892 -0.95584 -0.94771 -0.86048 -0.77094 -0.72036 -0.68862 -0.67822 -0.64859 -0.62600 -0.57340 -0.57114 -0.52291 -0.51600 -0.48873 -0.47152 -0.42974 -0.41418 -0.40737 -0.40626 -0.39493 -0.38200 -0.37663 -0.37104 -0.35508 -0.35301 -0.34634 -0.34309 -0.33373 -0.33302 -0.32326 -0.31137 -0.30617 -0.28454 -0.26998 -0.23838 -0.22617 -0.20139 -0.17409 -0.04232 -0.03746 0.00505 0.04502 0.06281 0.08940 0.09037 0.09927 0.10314 0.11420 0.11917 0.13054 0.13293 0.13886 0.15084 0.15699 0.16858 0.17049 0.17283 0.17874 0.18387 0.18848 0.19235 0.20633 0.21253 0.22046 0.22829 0.25089 0.25473 0.26232 0.27090 0.27522 0.28006 0.28816 0.29964 0.30668 0.31007 0.31652 0.32297 0.33058 0.33310 0.35139 0.35767 0.36216 0.36778 0.37681 0.38775 0.39573 0.40295 0.41035 0.42168 0.43841 0.43970 0.45393 0.46500 0.47607 0.49336 0.50770 0.51851 0.52943 0.57667 0.58034 0.58967 0.62579 0.63794 0.65762 0.68280 0.71879 0.73294 0.76710 0.79913 0.82805 0.83039 0.84207 0.86462 0.87886 0.90896 0.92673 0.94285 0.95510 0.96760 0.96797 0.99724 1.01412 1.04867 1.04994 1.05886 1.07229 1.09594 1.11190 1.12873 1.14187 1.16755 1.18533 1.21710 1.23290 1.25131 1.27288 1.30223 1.37800 1.40841 1.47916 1.67319 1.82800 22.28666 22.41260 22.48829 22.54890 22.57789 22.60994 22.62269 22.62971 22.63724 22.71773 22.78198 31.49388 41.54560 41.58380 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 O O N 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 -0.285081 -0.265783 -0.438036 0.024683 0.378438 -0.690563 -0.693364 0.483333 -0.351496 -0.375386 -0.364517 -0.428074 0.207831 -0.801096 0.196763 0.211856 0.246281 0.227312 0.203795 0.234724 0.224311 0.238181 0.249527 0.306255 0.217055 0.305369 0.235160 0.267838 0.234685 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 O O N C C C C C C C C C C C -0.285081 -0.265783 -0.132667 0.221446 0.378438 -0.005114 -0.030534 0.483333 -0.113315 -0.125859 -0.058262 -0.211019 0.207831 -0.063413 0.00000 -1.05325344e-01 8.84617622e-01 2.13195435e-01 2.19108410e+02 -1.10644655e+00 1.29484446e+02 1.87559719e+00 6.10094981e+00 7.75124484e+01 -83.0049 -11.6853 -4.1665 -3.5008 -0.0006 0.0002 0.0005 40.8027 51.1907 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 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 -82.9935 40.7868 51.1042 79.5407 94.5076 99.5253 172.0804 178.1698 182.8036 227.8133 246.5470 309.4920 342.6789 355.9751 380.3685 414.1707 429.9933 460.5078 522.1470 534.1618 580.7848 623.0621 630.7300 631.2819 720.0253 741.8861 815.2306 819.7145 836.1023 852.4610 921.8207 924.7311 932.1685 938.6875 939.5783 974.3200 984.3478 1000.7978 1028.2323 1104.8285 1123.0920 1149.9418 1175.5683 1185.4966 1212.8001 1221.7858 1261.6298 1307.5639 1320.0302 1341.8012 1369.1752 1374.4310 1379.3493 1395.7640 1417.9443 1449.5552 1454.9948 1466.9699 1468.6411 1468.8820 1487.4727 1496.7787 1506.3819 1592.3504 1626.1886 1629.8524 2972.6044 2986.0888 2987.8314 2993.6935 3070.9986 3083.6767 3093.1963 3095.4365 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