Gaussian 09 GINC-KIMIK2063 CBGUSER 000211782 EM64L-G09RevD.01 19-Nov-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 186.10389999999995 0 1 AuxInfo=1/0/N:11,12,9,14,13,7,8,10,5,4,6,1,2,3/E:(1,2)(13,14)/CRV:5.3,7.3,8.3,9.2,13.1,14.1/rA:27OO1O1NN2NCC3CC3CCC3CHHHHHHHHHHHHH/rB:;;;;s2s3;;s4s7;s4;s4s5s6;s7;s7;s5s8;s1s9;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17169.inp" -scrdir="/scratch/" chk=000211782.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 000211782 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 4 4 4 5 5 6 7 7 7 7 8 9 9 9 11 11 11 12 12 12 13 14 14 14 27 6 6 8 9 10 10 13 10 8 11 12 15 13 14 16 17 18 19 20 21 22 23 24 25 26 1.426 0.9826 1.2084 1.2298 1.3872 1.4702 1.4188 1.3683 1.37 1.4615 1.4998 1.5319 1.5326 1.1247 1.4211 1.5456 1.1168 1.12 1.0969 1.0966 1.0967 1.0961 1.0967 1.0972 1.0788 1.1065 1.1066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 8 9 10 2 2 3 8 8 8 11 11 12 4 4 7 4 4 4 14 14 16 4 4 5 7 7 7 18 18 19 7 7 7 21 21 22 5 5 8 1 1 1 9 9 25 1 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 27 9 10 10 13 3 10 10 11 12 15 12 15 15 7 13 13 14 16 17 16 17 17 5 6 6 18 19 20 19 20 20 21 22 23 22 23 23 8 24 24 9 25 26 25 26 26 110.5166 126.9672 106.5667 126.4487 106.0405 125.0336 119.046 115.9203 109.9058 109.4617 109.4559 111.5981 108.1185 108.2548 124.7105 106.1694 129.1199 110.8327 110.1903 109.583 109.702 109.6963 106.749 110.567 124.9139 124.5189 112.017 111.0728 111.6782 107.0883 107.1838 107.5454 111.7558 111.0889 111.8654 107.4785 107.2355 107.1651 110.6549 122.1518 127.1933 107.9089 110.9266 103.7233 111.524 112.2071 110.2659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 9 9 10 10 8 8 8 10 10 10 8 8 9 9 13 13 10 10 2 2 3 3 11 11 12 12 15 15 8 8 8 12 12 12 15 15 15 8 8 8 11 11 11 15 15 15 4 4 7 7 4 4 4 16 16 16 17 17 17 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 9 25 26 7 13 7 13 14 16 17 14 16 17 5 6 5 6 4 6 8 24 4 5 4 5 4 13 4 13 4 13 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 5 24 5 24 1 25 26 1 25 26 1 25 26 79.2259 -43.2115 -161.5786 -0.9858 178.8706 -179.5393 0.3171 -96.7354 24.8828 142.0585 81.5408 -156.841 -39.6653 -0.4128 179.7253 -178.976 1.1621 0.3291 -179.8084 -0.1232 179.8895 174.0143 -5.8288 -6.019 174.1379 -127.1238 53.054 109.9769 -69.8453 -8.524 171.6538 -64.0986 176.1993 56.1448 57.5334 -62.1687 177.7767 176.4812 56.779 -63.2755 -59.2695 -179.3024 60.9889 178.8419 58.809 -60.8997 59.9753 -60.0577 -179.7663 -0.1282 179.8582 179.7196 -0.2939 172.1683 -65.7621 58.5141 50.2638 172.3335 -63.3903 -66.6924 55.3772 179.6534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31209 LenC2= 5692 LenP2D= 19424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.83D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00215 0.00326 0.00343 0.00747 0.00875 0.01202 0.01322 0.01333 0.01406 0.01892 0.03778 0.04046 0.04227 0.04864 0.04994 0.05119 0.05454 0.05467 0.05487 0.05604 0.05607 0.05745 0.05916 0.09458 0.09841 0.11538 0.12460 0.13672 0.15629 0.15965 0.16000 0.16000 0.16005 0.16025 0.16070 0.16740 0.17069 0.18003 0.21626 0.22185 0.22901 0.23641 0.24352 0.25012 0.25234 0.25618 0.28112 0.29195 0.29337 0.30990 0.31210 0.31649 0.31945 0.32629 0.32978 0.33089 0.33998 0.34032 0.34049 0.34056 0.34099 0.34242 0.34740 0.36160 0.36648 0.40729 0.42975 0.44628 0.47650 0.49756 0.51078 0.58057 0.69523 0.96268 RFO step: Lambda=-1.35402620D-07. 1 2 0.00117419 0.00000062 0.00000044 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 2.76614 1.87094 2.42746 2.47626 2.65000 2.79963 2.66193 2.54942 2.61192 2.72869 2.85822 2.93323 2.94114 2.09204 2.67296 2.92488 2.08313 2.07932 2.08803 2.08792 2.08664 2.08764 2.08805 2.08786 2.05491 2.09141 2.08474 1.90884 2.19007 1.85002 2.24297 1.83054 2.16147 2.06922 2.05245 1.93614 1.92788 1.90685 1.93546 1.88079 1.87487 2.18713 1.83887 2.25686 1.95856 1.89854 1.89346 1.91030 1.90754 1.89435 1.96094 2.17006 2.15212 1.93819 1.92101 1.94577 1.88156 1.88408 1.89126 1.94753 1.92146 1.93282 1.88951 1.88316 1.88758 1.94436 2.10879 2.23002 1.91529 1.95585 1.83561 1.91409 1.93283 1.90920 1.37197 -0.75892 -2.83157 0.04709 -3.11957 -3.10981 0.00672 -1.60810 0.50817 2.56573 1.55229 -2.61462 -0.55706 -0.00910 3.12060 3.11657 -0.03692 0.00734 -3.12250 -0.00279 3.13431 2.94641 -0.20834 -0.20461 2.92382 -2.23176 0.94107 1.89796 -1.21239 -0.16079 3.01204 -1.08103 3.11995 1.02073 1.06807 -1.01413 -3.11336 3.11552 1.03332 -1.06591 -1.00742 -3.10589 1.09071 3.12191 1.02344 -1.06315 1.07084 -1.02763 -3.11422 -0.00262 -3.13933 3.11254 -0.02417 3.11546 -1.01212 1.09660 1.00596 -3.12163 -1.01290 -1.06651 1.08909 -3.08537 -0.00003 -0.00002 -0.00005 -0.00012 0.00011 -0.00001 -0.00003 0.00003 0.00006 -0.00011 -0.00003 0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 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 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00004 -0.00003 -0.00003 0.00000 0.00005 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00003 0.00002 0.00001 0.00004 -0.00005 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00004 -0.00007 0.00007 0.00003 -0.00003 -0.00004 0.00006 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00009 -0.00004 -0.00002 0.00025 0.00013 0.00018 -0.00032 -0.00058 -0.00028 -0.00054 -0.00038 -0.00046 -0.00046 -0.00043 -0.00051 -0.00050 0.00038 0.00047 0.00042 0.00051 -0.00004 -0.00013 -0.00032 0.00010 0.00106 0.00116 0.00088 0.00098 -0.00021 0.00011 -0.00025 0.00008 -0.00023 0.00009 -0.00005 -0.00004 -0.00005 -0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00004 -0.00010 -0.00010 -0.00010 -0.00014 -0.00013 -0.00013 -0.00011 -0.00010 -0.00010 0.00055 0.00009 0.00028 -0.00018 -0.00020 -0.00013 -0.00013 -0.00015 -0.00008 -0.00007 -0.00018 -0.00012 -0.00011 -0.00009 -0.00002 -0.00004 -0.00010 0.00022 -0.00001 -0.00005 -0.00003 0.00011 -0.00011 -0.00006 0.00002 -0.00008 -0.00003 -0.00009 -0.00004 -0.00004 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00000 -0.00018 0.00018 -0.00012 -0.00008 0.00000 0.00007 -0.00007 0.00001 0.00010 -0.00005 0.00002 -0.00001 -0.00005 0.00005 0.00000 -0.00007 0.00007 0.00013 -0.00014 0.00005 -0.00004 0.00021 -0.00008 -0.00013 -0.00003 -0.00002 -0.00002 0.00005 0.00001 0.00002 -0.00007 -0.00004 0.00004 0.00003 0.00002 0.00001 0.00004 -0.00016 0.00012 -0.00002 -0.00006 0.00005 0.00001 0.00001 0.00001 -0.00041 -0.00037 -0.00038 -0.00042 -0.00017 -0.00028 -0.00003 0.00095 0.00078 0.00085 0.00077 0.00060 0.00067 -0.00006 0.00003 0.00009 0.00018 0.00012 0.00003 -0.00014 -0.00025 -0.00043 -0.00033 -0.00080 -0.00070 0.00197 0.00165 0.00207 0.00176 0.00201 0.00170 0.00014 0.00011 0.00011 0.00008 0.00005 0.00005 0.00005 0.00002 0.00002 -0.00038 -0.00035 -0.00037 -0.00027 -0.00024 -0.00026 -0.00026 -0.00023 -0.00025 0.00010 0.00023 0.00037 0.00049 -0.00026 -0.00035 -0.00032 -0.00021 -0.00030 -0.00026 -0.00011 -0.00020 -0.00017 -0.00009 -0.00003 -0.00003 -0.00012 0.00026 -0.00004 -0.00008 -0.00003 0.00015 -0.00011 -0.00007 0.00004 -0.00007 -0.00003 -0.00011 -0.00003 -0.00003 0.00003 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00004 0.00001 -0.00001 -0.00014 0.00015 -0.00011 -0.00006 0.00004 0.00002 -0.00005 0.00003 0.00010 -0.00004 0.00000 -0.00003 -0.00003 0.00003 -0.00001 -0.00004 0.00005 0.00009 -0.00020 0.00011 -0.00001 0.00018 -0.00012 -0.00006 -0.00004 -0.00001 -0.00002 0.00004 0.00001 0.00002 -0.00006 -0.00003 0.00004 0.00002 0.00002 0.00001 0.00003 -0.00015 0.00012 -0.00003 -0.00005 0.00001 0.00010 -0.00003 -0.00001 -0.00017 -0.00024 -0.00021 -0.00074 -0.00075 -0.00056 -0.00057 0.00057 0.00032 0.00039 0.00035 0.00010 0.00017 0.00032 0.00050 0.00051 0.00069 0.00008 -0.00010 -0.00046 -0.00015 0.00063 0.00083 0.00008 0.00029 0.00175 0.00177 0.00182 0.00183 0.00178 0.00179 0.00009 0.00007 0.00006 0.00006 0.00005 0.00004 0.00001 -0.00001 -0.00002 -0.00048 -0.00045 -0.00047 -0.00041 -0.00037 -0.00039 -0.00037 -0.00033 -0.00035 0.00065 0.00032 0.00064 0.00031 -0.00047 -0.00048 -0.00044 -0.00036 -0.00038 -0.00034 -0.00030 -0.00032 -0.00027 2.76605 1.87091 2.42743 2.47614 2.65026 2.79959 2.66185 2.54940 2.61207 2.72858 2.85815 2.93328 2.94107 2.09201 2.67284 2.92485 2.08309 2.07935 2.08802 2.08789 2.08662 2.08762 2.08802 2.08784 2.05488 2.09140 2.08478 1.90885 2.19006 1.84988 2.24313 1.83044 2.16141 2.06926 2.05247 1.93609 1.92791 1.90694 1.93542 1.88079 1.87484 2.18711 1.83890 2.25686 1.95852 1.89859 1.89355 1.91010 1.90766 1.89435 1.96112 2.16994 2.15206 1.93814 1.92100 1.94575 1.88160 1.88409 1.89128 1.94748 1.92143 1.93287 1.88953 1.88318 1.88759 1.94440 2.10864 2.23014 1.91525 1.95580 1.83561 1.91419 1.93280 1.90919 1.37181 -0.75916 -2.83178 0.04634 -3.12032 -3.11037 0.00615 -1.60753 0.50849 2.56612 1.55264 -2.61452 -0.55690 -0.00878 3.12110 3.11707 -0.03623 0.00742 -3.12260 -0.00325 3.13416 2.94703 -0.20751 -0.20453 2.92411 -2.23000 0.94284 1.89978 -1.21056 -0.15901 3.01383 -1.08094 3.12002 1.02079 1.06813 -1.01409 -3.11332 3.11552 1.03330 -1.06593 -1.00790 -3.10634 1.09025 3.12150 1.02306 -1.06354 1.07047 -1.02797 -3.11457 -0.00196 -3.13901 3.11319 -0.02386 3.11500 -1.01261 1.09616 1.00560 -3.12200 -1.01324 -1.06681 1.08877 -3.08565 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000023 0.005306 0.001174 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.119877e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 4 4 4 5 5 6 7 7 7 7 8 9 9 9 11 11 11 12 12 12 13 14 14 14 27 6 6 8 9 10 10 13 10 8 11 12 15 13 14 16 17 18 19 20 21 22 23 24 25 26 1.4638 0.9901 1.2846 1.3104 1.4023 1.4815 1.4086 1.3491 1.3822 1.444 1.5125 1.5522 1.5564 1.1071 1.4145 1.5478 1.1023 1.1003 1.1049 1.1049 1.1042 1.1047 1.1049 1.1048 1.0874 1.1067 1.1032 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 8 8 9 10 2 2 3 8 8 8 11 11 12 4 4 7 4 4 4 14 14 16 4 4 5 7 7 7 18 18 19 7 7 7 21 21 22 5 5 8 1 1 1 9 9 25 1 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 27 9 10 10 13 3 10 10 11 12 15 12 15 15 7 13 13 14 16 17 16 17 17 5 6 6 18 19 20 19 20 20 21 22 23 22 23 23 8 24 24 9 25 26 25 26 26 109.3683 125.482 105.9984 128.5129 104.8825 123.8433 118.5578 117.5965 110.9328 110.4591 109.2544 110.8939 107.7615 107.4223 125.3136 105.3594 129.3088 112.2171 108.7784 108.4872 109.4523 109.2941 108.5383 112.3536 124.3354 123.3074 111.0499 110.066 111.4844 107.8054 107.9501 108.3612 111.5855 110.0915 110.7427 108.2609 107.8972 108.1506 111.4039 120.8249 127.7706 109.7378 112.0622 105.1725 109.6692 110.7429 109.3889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 9 9 10 10 8 8 8 10 10 10 8 8 9 9 13 13 10 10 2 2 3 3 11 11 12 12 15 15 8 8 8 12 12 12 15 15 15 8 8 8 11 11 11 15 15 15 4 4 7 7 4 4 4 16 16 16 17 17 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 14 14 14 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 9 25 26 7 13 7 13 14 16 17 14 16 17 5 6 5 6 4 6 8 24 4 5 4 5 4 13 4 13 4 13 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 5 24 5 24 1 25 26 1 25 26 1 25 78.6082 -43.4829 -162.237 2.6978 -178.7382 -178.1789 0.3851 -92.1373 29.1162 147.0057 88.9398 -149.8067 -31.9173 -0.5216 178.7971 178.566 -2.1153 0.4206 -178.9062 -0.16 179.5825 168.8168 -11.9372 -11.7234 167.5226 -127.8702 53.9195 108.7453 -69.465 -9.2124 172.5774 -61.9384 178.7601 58.4834 61.1959 -58.1056 -178.3823 178.5061 59.2046 -61.0721 -57.7207 -177.9543 62.4932 178.8722 58.6386 -60.9138 61.3547 -58.879 -178.4314 -0.15 -179.8702 178.3356 -1.3847 178.5028 -57.9904 62.8307 57.6371 -178.8561 -58.035 -61.1066 62.4001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.10389999999995 AuxInfo=1/0/N:11,12,9,14,13,7,8,10,5,4,6,1,2,3/E:(1,2)(13,14)/CRV:5.3,7.3,8.3,9.2,13.1,14.1/rA:27OO1O1NN2NCC3CC3CCC3CHHHHHHHHHHHHH/rB:;;;;s2s3;;s4s7;s4;s4s5s6;s7;s7;s5s8;s1s9;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.931127 0.000000 3.945239 2.163109 0.000000 3.702523 3.618824 2.814290 0.000000 5.803816 2.826707 3.560005 2.291189 0.000000 4.773024 1.208418 1.229835 2.553999 2.504987 0.000000 4.763335 6.007540 5.353539 2.557985 3.755894 5.058200 0.000000 4.616304 4.540953 4.146153 1.387215 2.295615 3.663117 1.499815 0.000000 2.403708 4.329514 2.759071 1.470241 3.709354 3.128951 3.126008 2.557139 0.000000 4.632872 2.304625 2.284721 1.418846 1.368336 1.461527 3.704471 2.249422 2.579415 0.000000 6.099777 6.805058 6.396819 3.641616 4.377868 5.977820 1.531930 2.482098 4.298948 4.593975 0.000000 5.166852 6.765177 6.169172 3.515149 4.421204 5.860360 1.532560 2.475851 4.054146 4.521842 2.534552 0.000000 5.787329 4.140008 4.452548 2.245382 1.370013 3.603613 2.637878 1.421069 3.682670 2.187526 3.145799 3.264446 0.000000 1.426034 4.793613 3.058311 2.483271 4.443676 3.633827 3.885187 3.440438 1.545559 3.331671 5.300540 4.290654 4.480155 0.000000 4.016179 6.282504 5.250221 2.670542 4.421024 5.210545 1.124651 2.153589 2.663350 4.031357 2.164076 2.166423 3.511714 3.420318 0.000000 2.587466 5.339987 3.818207 2.131244 4.393324 4.160464 2.756511 2.730359 1.116782 3.447249 3.791930 3.799689 4.060160 2.190834 1.965945 0.000000 2.719914 4.033007 2.252137 2.126027 4.064897 2.880001 4.073036 3.371716 1.120045 2.791136 5.057430 5.130161 4.310937 2.193201 3.590699 1.795171 0.000000 6.919057 6.914387 6.831405 4.105707 4.262039 6.232795 2.193161 2.791246 5.026928 4.797632 1.096921 2.792008 2.950157 5.975598 3.099011 4.689868 5.785800 0.000000 6.487248 7.845446 7.289212 4.537817 5.451592 6.967014 2.181168 3.442958 4.968954 5.605583 1.096634 2.813890 4.200052 5.869371 2.484193 4.275263 5.754148 1.764309 0.000000 6.212937 6.572921 6.178818 3.625413 4.374734 5.777290 2.188750 2.723437 4.225163 4.497838 1.096656 3.496708 3.342577 5.466417 2.535880 3.700486 4.769754 1.765413 1.769281 0.000000 4.515271 6.540127 5.789745 3.425563 4.494493 5.599034 2.189831 2.740661 3.787388 4.405501 3.496882 1.096073 3.576287 3.638049 2.517571 3.699620 4.902896 3.812184 3.813950 4.350516 0.000000 5.626306 7.818871 7.105193 4.448198 5.483017 6.876676 2.182012 3.439559 4.780060 5.552789 2.787785 1.096747 4.280800 4.974244 2.508556 4.315182 5.850389 3.121833 2.621158 3.808809 1.768145 0.000000 6.059551 6.826374 6.568131 3.954883 4.265460 6.070967 2.192079 2.756439 4.783015 4.683292 2.816109 1.097238 3.045119 5.038156 3.100477 4.678085 5.820635 2.627959 3.202047 3.815367 1.765785 1.765529 0.000000 6.748548 4.969046 5.498919 3.294359 2.147970 4.582246 3.034801 2.244260 4.697120 3.218457 3.171171 3.408196 1.078796 5.454930 4.073158 4.960680 5.360111 2.606945 4.162461 3.495862 3.906119 4.327483 2.872687 0.000000 2.094055 4.165664 2.461373 2.812306 4.341141 3.113436 4.659164 3.919814 2.206347 3.181672 6.068634 5.005049 4.680713 1.106496 4.365817 3.119263 2.522380 6.627151 6.743508 6.207475 4.288980 5.797541 5.596432 5.680461 0.000000 2.001742 5.397785 3.938425 2.766034 4.568992 4.288703 3.507717 3.310952 2.215013 3.710718 5.017868 3.539411 4.362814 1.106635 3.144015 2.582100 3.131166 5.632978 5.501194 5.402068 2.726229 4.173192 4.291731 5.210942 1.815832 0.000000 0.982637 5.810248 3.694350 4.097826 6.122586 4.705330 5.494456 5.190065 2.747171 4.844934 6.766351 6.033899 6.285452 1.995339 4.749910 3.061195 2.656065 7.590987 7.206468 6.752200 5.416415 6.538871 6.896219 7.301046 2.284433 2.830716 0.000000 0.8408890 0.5451259 0.3636646 -14.02063 -10.00919 -9.97112 -9.96500 -9.96447 -9.94421 -9.94091 -9.90505 -9.90450 -1.17825 -1.00695 -0.97318 -0.95933 -0.85074 -0.77569 -0.73883 -0.71074 -0.64395 -0.64280 -0.61001 -0.58999 -0.54013 -0.52501 -0.51187 -0.49868 -0.48173 -0.47102 -0.44951 -0.43931 -0.42477 -0.41956 -0.40922 -0.40409 -0.39326 -0.37275 -0.35894 -0.35737 -0.33541 -0.32660 -0.31941 -0.29584 -0.27823 -0.27459 -0.26401 -0.24814 -0.23997 -0.23494 -0.22879 -0.11967 -0.02956 -0.00324 0.01789 0.05513 0.05650 0.07108 0.07947 0.09038 0.09714 0.10969 0.11435 0.11681 0.12402 0.13637 0.14914 0.15409 0.16261 0.16768 0.17024 0.17146 0.18484 0.18887 0.20338 0.20515 0.21784 0.22010 0.23018 0.24606 0.25638 0.27037 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110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79905 -18.79494 -18.77681 -14.23099 -14.09948 -14.02063 -10.00919 -9.97112 -9.96500 -9.96447 -9.94421 -9.94091 -9.90505 -9.90450 -1.17825 -1.00695 -0.97318 -0.95933 -0.85074 -0.77569 -0.73883 -0.71074 -0.64395 -0.64280 -0.61001 -0.58999 -0.54013 -0.52501 -0.51187 -0.49868 -0.48173 -0.47102 -0.44951 -0.43931 -0.42477 -0.41956 -0.40922 -0.40409 -0.39326 -0.37275 -0.35894 -0.35737 -0.33541 -0.32660 -0.31941 -0.29584 -0.27823 -0.27459 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13229 0.85955 0.94467 0.89127 1.13384 1.05271 1.27464 0.34364 0.31516 0.47217 1.13261 0.85889 0.98637 0.90898 1.18259 1.11543 1.04787 0.30763 0.26444 0.33783 1.13256 0.85899 0.97514 0.91493 1.34393 0.94844 1.07043 0.42858 0.18468 0.37480 1.15925 0.83094 0.83349 0.72170 0.97931 0.99890 1.09181 0.07687 0.13522 0.38043 1.15985 0.83025 0.89584 0.75109 0.97416 1.05793 0.86306 -0.01785 0.22306 0.27541 1.15947 0.83059 0.89974 0.53852 1.01534 0.97626 1.00271 0.18567 0.01500 0.27852 1.17427 0.81412 0.72190 0.59223 0.85254 0.90663 0.88329 0.04444 0.13366 0.04627 1.17442 0.81401 0.76614 0.31897 0.85206 0.88931 0.81606 -0.21275 -0.07740 0.19163 1.17434 0.81416 0.73863 0.65086 0.97550 0.74347 0.91322 0.19261 0.06284 0.13795 1.17424 0.81436 0.76862 0.25726 0.79283 0.84166 0.93325 -0.01357 0.17137 0.21512 1.17423 0.81431 0.72668 0.69275 0.90829 0.90789 0.90479 0.19517 0.17831 0.19405 1.17423 0.81430 0.72768 0.68717 0.91551 0.93247 0.87111 0.20545 0.22863 0.13177 1.17430 0.81418 0.75749 0.53198 0.86464 0.92479 0.83749 0.11770 0.18566 0.23499 1.17439 0.81426 0.74858 0.59669 0.98480 0.72136 0.88926 0.26332 0.03427 0.10825 0.50998 0.27783 0.50613 0.26795 0.50077 0.24066 0.51367 0.26677 0.51340 0.26128 0.51322 0.25400 0.51455 0.25906 0.51335 0.25976 0.51286 0.26180 0.51761 0.20467 0.51215 0.24753 0.51502 0.26687 0.49006 0.15772 -5.1877 2.3707 1.2392 5.8368 -87.6435 -94.2459 -80.9757 12.5952 1.0744 1.1378 -0.0218 -6.6242 6.6460 12.5952 1.0744 1.1378 -33.5401 -18.6771 -0.2718 13.2437 15.8764 0.4295 14.9995 0.0503 13.1757 -2.5736 -2357.8229 -1518.3865 -290.5548 12.0025 17.2432 122.7189 61.3718 24.1696 8.5576 -578.6669 -411.0824 -276.5712 3.6321 35.3084 -12.9831 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 0 186.10389999999995 AuxInfo=1/0/N:11,12,9,14,13,7,8,10,5,4,6,1,2,3/E:(1,2)(13,14)/CRV:5.3,7.3,8.3,9.2,13.1,14.1/rA:27OO1O1NN2NCC3CC3CCC3CHHHHHHHHHHHHH/rB:;;;;s2s3;;s4s7;s4;s4s5s6;s7;s7;s5s8;s1s9;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.128683 0.000000 3.996094 2.289561 0.000000 3.785401 3.652121 2.855391 0.000000 5.917204 2.808681 3.601522 2.291246 0.000000 4.880048 1.284559 1.310383 2.522652 2.458566 0.000000 4.816136 6.056657 5.417352 2.589645 3.783332 5.053432 0.000000 4.698383 4.572461 4.202064 1.402317 2.310420 3.641779 1.512503 0.000000 2.463436 4.410240 2.821255 1.481501 3.725878 3.146068 3.137204 2.563813 0.000000 4.746297 2.347025 2.356941 1.408630 1.349097 1.443962 3.714692 2.244901 2.603470 0.000000 6.141503 6.876248 6.527087 3.705263 4.449311 6.017200 1.552201 2.524786 4.322541 4.643846 0.000000 5.260179 6.842596 6.209996 3.567729 4.472108 5.865838 1.556386 2.521043 4.099117 4.551042 2.560237 0.000000 5.879213 4.138793 4.496017 2.240084 1.382166 3.563588 2.645560 1.414468 3.682264 2.165244 3.195444 3.304890 0.000000 1.463777 5.045788 3.174709 2.514862 4.539361 3.781369 3.801538 3.431851 1.547778 3.446154 5.233116 4.228122 4.511296 0.000000 4.041798 6.336825 5.315446 2.695737 4.433539 5.209425 1.107059 2.148854 2.672766 4.037919 2.164095 2.163260 3.500233 3.290131 0.000000 2.692561 5.347971 3.860010 2.112212 4.355400 4.124100 2.776233 2.708335 1.102344 3.414047 3.778313 3.892710 4.014962 2.178800 2.020973 0.000000 2.716876 4.049329 2.275460 2.106985 4.039859 2.847843 4.107557 3.374104 1.100331 2.771653 5.130719 5.170448 4.290860 2.175268 3.644233 1.788064 0.000000 6.975476 6.940124 6.929070 4.140511 4.302272 6.234713 2.205057 2.808172 5.035812 4.812694 1.104940 2.829038 2.975443 5.924555 3.094827 4.661727 5.826986 0.000000 6.507968 7.925586 7.419670 4.603749 5.518740 7.010915 2.192468 3.480420 4.999758 5.656169 1.104878 2.789022 4.241493 5.764735 2.493308 4.297879 5.850063 1.785572 0.000000 6.223878 6.678846 6.362074 3.709716 4.492576 5.861418 2.209990 2.787258 4.242262 4.588278 1.104204 3.530624 3.432239 5.404180 2.526503 3.630437 4.858099 1.786670 1.791270 0.000000 4.639258 6.613647 5.788622 3.467705 4.524734 5.587230 2.215368 2.777780 3.842991 4.420810 3.531152 1.104731 3.599551 3.591201 2.528699 3.834207 4.929512 3.849358 3.805247 4.393086 0.000000 5.675388 7.895431 7.138568 4.491843 5.538489 6.879486 2.196535 3.478307 4.803455 5.579333 2.794848 1.104948 4.327298 4.863383 2.490125 4.394674 5.880891 3.166133 2.567774 3.807325 1.790620 0.000000 6.186914 6.905856 6.621441 4.012977 4.325952 6.083967 2.204785 2.802796 4.838397 4.719835 2.823127 1.104850 3.094851 5.027758 3.091889 4.756893 5.862743 2.642708 3.152418 3.845147 1.786423 1.789469 0.000000 6.854826 4.949964 5.544378 3.302130 2.152475 4.541102 3.054620 2.251081 4.708953 3.198778 3.227210 3.458654 1.087410 5.488841 4.073928 4.932289 5.354715 2.640989 4.209136 3.592585 3.938340 4.394065 2.925884 0.000000 2.141139 4.458173 2.597611 2.757644 4.360020 3.280362 4.481090 3.810305 2.184855 3.245876 5.940033 4.792241 4.610923 1.106728 4.173213 3.092683 2.525427 6.494636 6.575886 6.127884 4.050426 5.553933 5.427724 5.604088 0.000000 2.050603 5.713206 4.086031 2.810094 4.720102 4.479511 3.341254 3.291122 2.195944 3.865636 4.851559 3.418226 4.421201 1.103197 2.880671 2.514992 3.095472 5.516169 5.263639 5.233797 2.658089 3.973061 4.264153 5.269025 1.803481 0.000000 0.990060 5.917375 3.662946 4.134010 6.159189 4.736028 5.550861 5.238474 2.795657 4.888833 6.835469 6.107603 6.320843 2.020916 4.812177 3.185208 2.654278 7.651573 7.277906 6.807316 5.495315 6.591135 6.986975 7.351220 2.325656 2.868835 0.000000 0.8097957 0.5399749 0.3547636 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31209 LenC2= 5676 LenP2D= 19355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.86D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -701.153228935418 -701.160691064828 -0.007462129410 -701.285722772687 -0.125031707859 -698.910607037917 2.375115734770 -701.461386623428 -2.550779585511 -701.441701110292 0.019685513137 -701.534545066271 -0.092843955980 -701.577114585326 -0.042569519055 -701.577762312011 -0.000647726685 -701.578051466339 -0.000289154327 -701.578069895265 -0.000018428927 -701.578071536477 -0.000001641211 -701.578323726911 -0.000252190435 -701.578320962149 0.000002764762 -701.578324107948 -0.000003145799 -701.578324191916 -0.000000083968 -701.578324227283 -0.000000035366 -701.578324241030 -0.000000013747 -701.578324241614 -0.000000000584 -701.578324241635 -0.000000000021 -701.578324241647 -0.000000000012 -701.578324242 21 6.991264274195e+02 -3.520073184587e+03 1.178829892319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.04099273e+00 9.32692509e-01 4.87538934e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001947167 0.026617551 0.004887536 0.063286658 -0.081389088 -0.015576886 0.027797708 0.093642289 0.018062560 0.016489299 -0.006917934 0.002459807 0.019857590 0.007701641 0.001847521 -0.085214129 -0.011491199 -0.002107366 0.004016055 0.010071182 0.005609269 -0.000288019 -0.005702553 0.000093865 0.000832273 0.003562538 0.008208577 -0.023726578 -0.016602345 -0.004567473 -0.004827610 -0.002199166 0.006165410 -0.005609525 0.003570272 -0.006476829 -0.000233074 0.015163163 0.004394486 -0.003476823 -0.006514758 -0.002990288 -0.001704044 -0.009249406 -0.004673454 0.005212195 -0.003231499 -0.007366989 -0.008474363 -0.001632604 -0.008382957 -0.000106544 -0.004510820 -0.003467213 -0.004899447 0.003327699 0.000067392 0.002834308 -0.000268360 0.004484492 0.003564379 0.003469836 -0.003330106 -0.005070841 0.002726245 0.001713027 0.000298883 -0.005405756 -0.000940532 -0.002671696 -0.005313913 -0.001523915 -0.001982094 -0.005262859 -0.000384683 0.001543948 -0.006399351 0.001386299 0.004498660 0.002239194 0.002408452 0.093642289 0.019855735 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -701.597275914971 -701.597303010494 -0.000027095522 -701.597302733049 0.000000277445 -701.597303190088 -0.000000457039 -701.597303215397 -0.000000025309 -701.597303352737 -0.000000137340 -701.597303356949 -0.000000004213 -701.597303356995 -0.000000000045 -701.597303356998 -0.000000000003 -701.597303356986 0.000000000012 -701.597303357 10 6.984913789758e+02 -3.498728520828e+03 1.168602085262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.800674 -18.797513 -18.780761 -14.216788 -14.103705 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13236 0.85949 0.94798 0.90577 1.09392 1.04747 1.29366 0.31111 0.34209 0.49797 1.13279 0.85877 0.99607 0.93433 1.17319 1.06748 1.03586 0.33786 0.27369 0.35840 1.13274 0.85887 0.98549 0.93790 1.32510 0.89620 1.06949 0.44612 0.20448 0.39891 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0.50996 0.26584 0.50980 0.26780 0.51371 0.21066 0.51109 0.25325 0.51665 0.26613 0.48682 0.16011 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N N N C C C C C C C C H H H H H H H H H H H H H -0.431830 -0.168440 -0.255306 -0.221760 -0.008052 0.071990 -0.185304 0.476842 -0.399164 0.107457 -0.680145 -0.671229 -0.447318 -0.318843 0.218956 0.228281 0.262290 0.218321 0.222243 0.230042 0.222805 0.224199 0.222394 0.275629 0.235659 0.217215 0.353068 0.00000 -2.29069306e+00 8.39937356e-01 4.00917517e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8224 2.1349 1.0190 6.2846 -88.8809 -95.6191 -81.1166 12.7634 1.2290 0.6348 -0.3421 -7.0802 7.4223 12.7634 1.2290 0.6348 -45.2922 -24.6619 -1.5065 10.7734 19.3310 0.7717 13.9060 -0.0645 7.0206 -1.0187 -2403.1021 -1612.7079 -287.1351 29.9182 17.1707 144.1995 39.0307 19.1825 5.1848 -589.4388 -416.6054 -286.4385 7.4489 31.7007 -8.1987 0 -701.5973034 3.212E-9 4.036E-5 -0.254311,-5.263957,5.5182679,9.4892742,0.9137043,0.4719448 C01 [X(C8H13N3O3)] -2.2906931 0.8399374 0.4009175 @ 0.000024641 -0.000028471 0.000000980 -0.000019458 0.000043981 -0.000032607 -0.000040242 -0.000112897 -0.000024450 0.000150377 0.000084112 -0.000008928 0.000056443 -0.000072702 -0.000003352 -0.000054923 0.000046091 0.000099539 0.000041670 0.000006703 -0.000004597 -0.000111747 -0.000109254 0.000030595 -0.000015811 -0.000001080 -0.000036469 0.000057796 0.000032308 0.000004924 -0.000021018 -0.000007145 0.000017935 -0.000005273 -0.000013096 0.000007963 -0.000091604 0.000098739 -0.000049508 0.000007165 0.000004216 0.000014710 -0.000009026 0.000000658 -0.000016490 0.000012019 0.000003328 -0.000008580 0.000011422 -0.000000304 0.000019002 0.000005017 0.000007939 -0.000000901 0.000010004 -0.000006321 -0.000002825 -0.000004514 0.000000224 -0.000011003 -0.000002726 -0.000001321 0.000009969 0.000012853 -0.000005539 -0.000000504 0.000001638 0.000014069 -0.000000159 0.000025286 -0.000003245 -0.000014781 -0.000005081 0.000014423 0.000007741 -0.000012913 0.000005941 0.000000589 -0.000021998 -0.000001358 0.000001204 186.10389999999995 AuxInfo=1/0/N:11,12,9,14,13,7,8,10,5,4,6,1,2,3/E:(1,2)(13,14)/CRV:5.3,7.3,8.3,9.2,13.1,14.1/rA:27OO1O1NN2NCC3CC3CCC3CHHHHHHHHHHHHH/rB:;;;;s2s3;;s4s7;s4;s4s5s6;s7;s7;s5s8;s1s9;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000211782 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H13N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.10389999999995 0 1 AuxInfo=1/0/N:11,12,9,14,13,7,8,10,5,4,6,1,2,3/E:(1,2)(13,14)/CRV:5.3,7.3,8.3,9.2,13.1,14.1/rA:27OO1O1NN2NCC3CC3CCC3CHHHHHHHHHHHHH/rB:;;;;s2s3;;s4s7;s4;s4s5s6;s7;s7;s5s8;s1s9;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17855.inp" -scrdir="/scratch/" chk=000211782-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 000211782 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000053 0.091602 0.033067 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.010507e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 930.0377451624 166 388 166 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10389999999995 AuxInfo=1/0/N:11,12,9,14,13,7,8,10,5,4,6,1,2,3/E:(1,2)(13,14)/CRV:5.3,7.3,8.3,9.2,13.1,14.1/rA:27OO1O1NN2NCC3CC3CCC3CHHHHHHHHHHHHH/rB:;;;;s2s3;;s4s7;s4;s4s5s6;s7;s7;s5s8;s1s9;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.128683 0.000000 3.996095 2.289561 0.000000 3.785401 3.652120 2.855391 0.000000 5.917204 2.808681 3.601522 2.291246 0.000000 4.880049 1.284559 1.310383 2.522651 2.458566 0.000000 4.816136 6.056657 5.417352 2.589646 3.783332 5.053431 0.000000 4.698383 4.572460 4.202064 1.402317 2.310419 3.641778 1.512504 0.000000 2.463436 4.410240 2.821255 1.481502 3.725878 3.146068 3.137204 2.563814 0.000000 4.746297 2.347025 2.356941 1.408630 1.349097 1.443962 3.714691 2.244901 2.603470 0.000000 6.141502 6.876248 6.527087 3.705263 4.449310 6.017199 1.552201 2.524786 4.322541 4.643845 0.000000 5.260179 6.842596 6.209997 3.567730 4.472108 5.865839 1.556387 2.521044 4.099118 4.551042 2.560238 0.000000 5.879213 4.138793 4.496017 2.240084 1.382166 3.563587 2.645560 1.414468 3.682264 2.165244 3.195444 3.304890 0.000000 1.463777 5.045789 3.174710 2.514862 4.539361 3.781369 3.801537 3.431851 1.547777 3.446154 5.233115 4.228122 4.511296 0.000000 4.041799 6.336825 5.315446 2.695737 4.433538 5.209425 1.107058 2.148854 2.672767 4.037919 2.164094 2.163261 3.500233 3.290131 0.000000 2.692562 5.347972 3.860011 2.112212 4.355399 4.124100 2.776232 2.708334 1.102344 3.414047 3.778312 3.892710 4.014962 2.178800 2.020973 0.000000 2.716876 4.049329 2.275460 2.106985 4.039859 2.847843 4.107557 3.374105 1.100331 2.771653 5.130719 5.170449 4.290860 2.175268 3.644233 1.788064 0.000000 6.975476 6.940124 6.929071 4.140512 4.302273 6.234713 2.205057 2.808173 5.035812 4.812694 1.104941 2.829038 2.975443 5.924556 3.094827 4.661727 5.826987 0.000000 6.507968 7.925586 7.419670 4.603749 5.518739 7.010914 2.192468 3.480421 4.999758 5.656169 1.104878 2.789022 4.241493 5.764735 2.493308 4.297879 5.850063 1.785572 0.000000 6.223878 6.678845 6.362075 3.709716 4.492575 5.861417 2.209989 2.787259 4.242262 4.588277 1.104204 3.530624 3.432239 5.404180 2.526502 3.630437 4.858099 1.786670 1.791269 0.000000 4.639258 6.613647 5.788623 3.467706 4.524734 5.587231 2.215369 2.777780 3.842992 4.420810 3.531152 1.104731 3.599552 3.591201 2.528699 3.834206 4.929512 3.849359 3.805247 4.393086 0.000000 5.675388 7.895431 7.138569 4.491843 5.538489 6.879486 2.196535 3.478307 4.803456 5.579333 2.794848 1.104947 4.327298 4.863382 2.490125 4.394674 5.880891 3.166134 2.567774 3.807325 1.790619 0.000000 6.186914 6.905856 6.621442 4.012978 4.325952 6.083967 2.204786 2.802796 4.838397 4.719835 2.823127 1.104849 3.094851 5.027758 3.091889 4.756892 5.862744 2.642708 3.152418 3.845147 1.786424 1.789469 0.000000 6.854826 4.949963 5.544377 3.302129 2.152475 4.541100 3.054620 2.251081 4.708953 3.198777 3.227211 3.458654 1.087410 5.488841 4.073927 4.932288 5.354715 2.640989 4.209136 3.592585 3.938340 4.394065 2.925884 0.000000 2.141139 4.458173 2.597612 2.757644 4.360020 3.280362 4.481090 3.810305 2.184855 3.245876 5.940033 4.792242 4.610923 1.106728 4.173214 3.092683 2.525427 6.494637 6.575886 6.127884 4.050427 5.553933 5.427725 5.604087 0.000000 2.050603 5.713206 4.086032 2.810094 4.720102 4.479512 3.341254 3.291122 2.195944 3.865636 4.851558 3.418226 4.421201 1.103197 2.880671 2.514992 3.095472 5.516170 5.263639 5.233796 2.658089 3.973061 4.264153 5.269024 1.803481 0.000000 0.990060 5.917375 3.662946 4.134011 6.159189 4.736029 5.550862 5.238474 2.795658 4.888833 6.835469 6.107604 6.320843 2.020916 4.812177 3.185209 2.654278 7.651574 7.277906 6.807317 5.495315 6.591135 6.986976 7.351220 2.325656 2.868836 0.000000 C8H13N3O3 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 0 186.10389999999995 AuxInfo=1/0/N:11,12,9,14,13,7,8,10,5,4,6,1,2,3/E:(1,2)(13,14)/CRV:5.3,7.3,8.3,9.2,13.1,14.1/rA:27OO1O1NN2NCC3CC3CCC3CHHHHHHHHHHHHH/rB:;;;;s2s3;;s4s7;s4;s4s5s6;s7;s7;s5s8;s1s9;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8097956 0.5399749 0.3547636 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= 6105 NPrTT= 31209 LenC2= 5676 LenP2D= 19355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.86D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -701.162218753973 -701.174035255414 -0.011816501441 -701.294007296982 -0.119972041568 -698.909021140872 2.384986156109 -701.485190921914 -2.576169781042 -701.449117275336 0.036073646578 -701.542390407717 -0.093273132381 -701.557051250857 -0.014660843141 -701.586964037450 -0.029912786592 -701.596151247770 -0.009187210320 -701.597013672812 -0.000862425043 -701.597088061985 -0.000074389173 -701.597093248524 -0.000005186539 -701.597313147086 -0.000219898562 -701.597313083239 0.000000063847 -701.597312988954 0.000000094285 -701.597313302583 -0.000000313629 -701.597313457199 -0.000000154616 -701.597313458459 -0.000000001260 -701.597313458675 -0.000000000216 -701.597313458711 -0.000000000036 -701.597313459 21 6.984913019695e+02 -3.498728367848e+03 1.168602007258e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407248. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.13D-15 1.19D-09 XBig12= 5.68D+02 1.59D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.13D-15 1.19D-09 XBig12= 6.19D+02 8.53D+00. 81 vectors produced by pass 2 Test12= 7.13D-15 1.19D-09 XBig12= 1.59D+00 1.27D-01. 81 vectors produced by pass 3 Test12= 7.13D-15 1.19D-09 XBig12= 6.47D-04 2.58D-03. 53 vectors produced by pass 4 Test12= 7.13D-15 1.19D-09 XBig12= 8.56D-08 2.73D-05. 7 vectors produced by pass 5 Test12= 7.13D-15 1.19D-09 XBig12= 6.58D-12 4.48D-07. 2 vectors produced by pass 6 Test12= 7.13D-15 1.19D-09 XBig12= 1.25D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 386 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.183 0.475 130.597 2.603 -6.290 78.100 357.368 4.800 295.755 8.548 -27.763 124.030 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1222.900S 2017-11-19T05:58:17.000+01:00 -18.80068 -18.79752 -18.78076 -14.21679 -14.10370 -14.02591 -10.01945 -9.97818 -9.96784 -9.96671 -9.94997 -9.94709 -9.91234 -9.91128 -1.11025 -0.97874 -0.95193 -0.94810 -0.85588 -0.77558 -0.74050 -0.71591 -0.64932 -0.64198 -0.61075 -0.59498 -0.54395 -0.52782 -0.50067 -0.48435 -0.47351 -0.46762 -0.44373 -0.43523 -0.42602 -0.42026 -0.40977 -0.40671 -0.39102 -0.37300 -0.36169 -0.35842 -0.34051 -0.32885 -0.32338 -0.29985 -0.28040 -0.26602 -0.25803 -0.25102 -0.24101 -0.23896 -0.23143 -0.13754 -0.03626 -0.00765 0.01314 0.05157 0.05203 0.06792 0.07179 0.07728 0.09366 0.10297 0.10447 0.11149 0.11824 0.12533 0.14013 0.14771 0.14967 0.15482 0.16172 0.16304 0.17792 0.18108 0.19343 0.19908 0.20762 0.21416 0.22230 0.23595 0.25175 0.25718 0.27165 0.28031 0.28963 0.30423 0.30848 0.31677 0.32875 0.33732 0.34579 0.34939 0.36001 0.36538 0.39213 0.40243 0.40710 0.43803 0.44183 0.45492 0.45933 0.47024 0.50632 0.53047 0.53524 0.56010 0.56425 0.57981 0.59413 0.59762 0.63258 0.63523 0.66869 0.67940 0.70356 0.74293 0.75320 0.77669 0.78850 0.81142 0.81588 0.83020 0.84969 0.87418 0.89551 0.91360 0.93418 0.94701 0.98442 0.99430 1.01316 1.03621 1.04399 1.06837 1.07595 1.10881 1.11622 1.12767 1.17897 1.19923 1.23018 1.24567 1.28438 1.30769 1.36057 1.43967 1.50346 1.56540 1.64623 1.73771 22.37093 22.41516 22.46805 22.55278 22.57850 22.60888 22.62668 22.64644 31.31875 31.44903 31.52111 41.44844 41.46352 41.54751 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N N N C C C C C C C C H H H H H H H H H H H H H -0.431818 -0.168426 -0.255291 -0.221758 -0.008099 0.071999 -0.185240 0.476894 -0.399347 0.107444 -0.680182 -0.671272 -0.447288 -0.318837 0.218949 0.228318 0.262333 0.218328 0.222239 0.230048 0.222808 0.224202 0.222405 0.275625 0.235669 0.217226 0.353071 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 O N N N C C C C C C C C -0.078746 -0.168426 -0.255291 -0.221758 -0.008099 0.071999 0.033709 0.476894 0.091303 0.107444 -0.009567 -0.001857 -0.171663 0.134058 0.00000 2.25061323e+00 9.56416941e-01 -3.65387856e-01 1.71183379e+02 4.74604913e-01 1.30596586e+02 2.60324815e+00 -6.28989313e+00 7.80997989e+01 -5.4542 -0.0008 -0.0006 0.0007 7.5246 10.4063 20.3302 44.2477 53.3492 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6211 44.2144 53.3323 64.1589 101.2328 138.2390 160.7086 188.1241 224.0105 246.2067 266.9193 289.9087 308.9332 321.9602 329.2290 377.1787 406.9513 428.0804 487.6067 584.0614 621.5932 632.4851 690.4795 702.4692 741.1567 770.5003 791.1142 849.0997 875.1170 920.8744 931.5191 957.9342 979.6824 1037.2661 1055.8797 1065.5533 1109.2939 1125.3201 1142.6564 1153.8130 1187.4437 1232.7561 1263.4420 1288.7748 1299.1592 1308.1115 1319.2123 1347.0656 1353.1046 1358.3379 1380.2843 1383.1002 1385.2218 1402.2388 1422.8746 1465.9387 1468.0170 1469.2146 1476.0900 1481.7668 1482.2556 1508.3301 2983.3678 2986.4768 3003.4472 3006.0322 3049.5510 3080.5042 3082.4130 3083.9966 3088.7697 3091.2228 3118.0151 3231.1836 3573.4397 2.8880 7.7365 5.6852 4.8382 2.4945 4.1113 4.0317 4.1430 1.1031 1.9731 1.4243 3.1968 3.7723 5.0596 1.2483 3.2844 3.4435 4.3668 5.9469 4.1638 6.2074 3.9381 5.9142 5.1986 7.6349 6.2866 1.2251 1.4554 3.0715 1.1653 2.9094 1.4753 4.3873 4.3730 1.6562 1.4291 2.5755 5.0397 1.6801 2.8008 2.1478 2.6619 1.7016 1.3974 1.8096 2.7206 1.2597 2.2818 7.8262 1.3309 3.3334 1.3021 1.3994 1.2661 2.5486 1.0734 1.1067 1.0612 1.1175 1.1655 1.1037 2.6761 1.0347 1.0354 1.0830 1.0608 1.0599 1.1037 1.1007 1.1007 1.1001 1.1001 1.1055 1.0982 1.0666 0.0005 0.0089 0.0095 0.0117 0.0151 0.0463 0.0614 0.0864 0.0326 0.0705 0.0598 0.1583 0.2121 0.3090 0.0797 0.2753 0.3360 0.4715 0.8331 0.8369 1.4131 0.9282 1.6613 1.5114 2.4710 2.1989 0.4518 0.6182 1.3859 0.5822 1.4874 0.7976 2.4809 2.7721 1.0879 0.9560 1.8672 3.7602 1.2925 2.1969 1.7843 2.3834 1.6004 1.3675 1.7995 2.7428 1.2917 2.4395 8.4423 1.4468 3.7418 1.4676 1.5821 1.4668 3.0401 1.3591 1.4053 1.3496 1.4346 1.5077 1.4287 3.5871 5.4262 5.4408 5.7560 5.6475 5.8074 6.1708 6.1615 6.1683 6.1839 6.1939 6.3323 6.7552 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