Gaussian 09 GINC-KIMIK2069 CBGUSER 000080510 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:9,10,11,12,4,5,6,7,8,13,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:26OONCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s8;s8;s9;s10;s2s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3285.inp" -scrdir="/scratch/" chk=000080510.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000080510 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 14 12 12 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 14.0030740 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 0 0 2 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 6 7 13 26 4 5 8 6 14 15 7 16 17 18 19 20 21 9 10 11 22 12 23 13 24 13 25 1.4275 1.4272 1.361 0.9726 1.4694 1.467 1.3986 1.5244 1.0955 1.0971 1.5247 1.097 1.0964 1.0946 1.0968 1.0967 1.0946 1.4094 1.4093 1.3948 1.0878 1.3948 1.0872 1.3948 1.0867 1.3948 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 4 4 5 3 3 3 6 6 14 3 3 3 7 7 16 1 1 1 4 4 18 1 1 1 5 5 20 3 3 9 8 8 11 8 8 12 9 9 13 10 10 13 2 2 11 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 26 5 8 8 6 14 15 14 15 15 7 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 9 10 10 11 22 22 12 23 23 13 24 24 13 25 25 11 12 12 110.5901 108.91 115.1932 118.1638 119.9148 109.7364 112.146 108.4916 108.7749 109.8039 107.8534 109.747 109.1555 111.2488 109.3102 108.6963 108.6522 110.4678 107.8838 109.425 109.9426 111.3769 107.639 110.5104 109.3909 107.9156 111.3633 109.9468 107.6076 121.0016 121.0163 117.9821 121.0053 120.2769 118.7137 121.0111 121.06 117.9247 120.0044 119.2916 120.7038 120.0016 119.6814 120.3168 119.975 120.0294 119.9956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 7 7 7 6 6 6 26 26 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 10 10 3 3 9 9 8 8 22 22 8 8 23 23 9 9 24 24 10 10 25 25 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 7 7 7 13 13 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 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 13 13 13 13 13 13 13 13 4 18 19 5 20 21 11 12 6 14 15 6 14 15 7 16 17 7 16 17 9 10 9 10 1 18 19 1 18 19 1 18 19 1 20 21 1 20 21 1 20 21 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 2 12 2 12 2 11 2 11 -62.7308 177.0715 60.2371 62.7307 -60.2254 -177.0217 0.0207 -179.9921 -49.3587 -170.3689 70.6099 159.3576 38.3474 -80.6738 49.3374 -70.4402 169.6696 -159.9175 80.305 -39.5853 -60.0014 120.0329 150.1043 -29.8613 54.4392 173.3938 -67.3846 177.4613 -63.5841 55.6375 -64.7262 54.2284 173.45 -54.4555 67.3451 -173.4784 65.2276 -172.9719 -53.7954 -176.3256 -54.5251 64.6514 -179.9629 -0.7154 0.0038 179.2512 179.9584 -0.8028 -0.0083 179.2305 0.0055 179.8313 -179.2534 0.5723 0.0034 179.8429 -179.2586 0.581 179.9766 -0.0106 0.1533 -179.8339 -179.981 0.0062 0.1805 -179.8323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 5090 LenP2D= 17618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.03D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00460 0.00720 0.00976 0.01226 0.01715 0.01924 0.02023 0.02071 0.02093 0.02157 0.02158 0.02160 0.02167 0.02192 0.02208 0.03335 0.04536 0.04979 0.05195 0.05622 0.05897 0.06319 0.06446 0.08831 0.09007 0.09097 0.09167 0.10938 0.11550 0.11704 0.13543 0.15522 0.15970 0.16030 0.16038 0.16305 0.16520 0.17172 0.21696 0.22046 0.22693 0.22982 0.23524 0.24911 0.28518 0.29145 0.31109 0.33654 0.33986 0.34021 0.34046 0.34124 0.34240 0.34274 0.34351 0.34875 0.35061 0.35140 0.35219 0.35791 0.36723 0.37324 0.40296 0.41270 0.42194 0.45220 0.45788 0.46511 0.46756 0.49246 0.52721 0.52902 RFO step: Lambda=-1.00337257D-07. 1 2 3 0.00111678 0.00000105 0.00000000 0.00000067 0.00000046 0.00000046 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 D63 D64 D65 D66 2.78179 2.77898 2.66832 1.86866 2.80720 2.79216 2.69603 2.90358 2.08267 2.10741 2.90975 2.10950 2.08824 2.08331 2.10098 2.10084 2.08348 2.69291 2.69619 2.66214 2.06873 2.66367 2.06678 2.67481 2.07546 2.66460 2.06783 1.90368 1.92930 1.95691 2.06994 2.07137 1.92748 1.92241 1.92534 1.90635 1.90161 1.87985 1.92259 1.94767 1.90785 1.91015 1.88764 1.88662 1.93601 1.84237 1.91427 1.93707 1.91691 1.91599 1.95310 1.91194 1.84351 1.90861 1.93226 1.91341 2.10212 2.13081 2.04959 2.11777 2.09666 2.06832 2.11830 2.10250 2.06226 2.09733 2.08389 2.10182 2.09760 2.10900 2.07646 2.15012 2.04743 2.08564 -1.03413 -3.13370 1.08642 1.02871 -1.09105 3.13265 -0.00100 3.13984 -0.95131 -3.05846 1.15183 2.81404 0.70688 -1.36601 0.93357 -1.19187 3.00538 -2.83233 1.32541 -0.76052 -0.80028 2.38141 3.00592 -0.09557 1.00040 3.04273 -1.11860 3.11711 -1.12374 0.99811 -1.11688 0.92545 3.04730 -0.97945 1.14223 -3.03092 1.16811 -2.99340 -0.88337 -3.06359 -0.94192 1.16812 -3.10766 0.00126 -0.00435 3.10457 3.09231 -0.06727 -0.01033 3.11328 0.01260 3.13637 -3.09683 0.02693 0.01679 3.14141 -3.10722 0.01740 3.13466 -0.00617 0.01108 -3.12976 3.13400 -0.00830 0.00907 -3.13324 0.00000 0.00003 0.00007 0.00003 -0.00007 -0.00003 0.00001 0.00004 0.00001 0.00002 0.00005 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00004 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00004 -0.00005 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 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 -0.00017 -0.00019 -0.00002 0.00006 -0.00032 -0.00018 -0.00014 0.00018 0.00004 0.00007 0.00017 0.00011 0.00001 -0.00001 0.00013 0.00011 0.00001 0.00010 0.00009 -0.00002 0.00003 -0.00002 0.00004 0.00005 0.00005 0.00008 0.00002 0.00014 0.00008 0.00046 0.00026 -0.00002 -0.00004 -0.00005 0.00018 -0.00019 0.00014 -0.00004 0.00002 0.00017 -0.00015 -0.00011 0.00013 -0.00007 0.00010 -0.00008 0.00013 -0.00008 -0.00012 0.00005 -0.00013 0.00013 0.00000 -0.00004 0.00003 0.00002 0.00012 -0.00003 -0.00008 0.00002 0.00002 -0.00003 0.00004 -0.00013 0.00009 0.00006 0.00004 -0.00011 0.00004 -0.00004 -0.00001 0.00018 -0.00009 -0.00009 -0.00005 0.00004 -0.00004 0.00011 0.00016 0.00007 -0.00008 -0.00006 0.00061 0.00090 0.00087 -0.00043 -0.00013 -0.00017 -0.00038 -0.00037 -0.00030 0.00077 0.00078 0.00085 0.00141 0.00132 0.00013 0.00004 -0.00053 -0.00061 -0.00067 -0.00073 -0.00082 -0.00088 -0.00081 -0.00089 -0.00096 0.00024 0.00029 0.00030 0.00040 0.00044 0.00046 0.00033 0.00038 0.00039 -0.00021 -0.00006 -0.00012 0.00002 -0.00007 0.00001 -0.00016 -0.00008 0.00028 0.00005 0.00014 -0.00009 0.00028 0.00003 0.00020 -0.00004 -0.00013 -0.00016 0.00010 0.00007 -0.00014 -0.00011 0.00010 0.00013 0.00003 0.00013 0.00011 0.00001 -0.00010 -0.00002 0.00004 0.00009 -0.00002 0.00000 0.00005 0.00000 -0.00002 0.00003 -0.00004 -0.00003 -0.00001 0.00004 0.00005 0.00000 -0.00003 -0.00006 -0.00001 -0.00008 0.00000 0.00000 0.00001 0.00007 -0.00021 0.00012 0.00033 0.00021 0.00018 0.00016 0.00012 -0.00025 -0.00012 -0.00010 0.00007 0.00003 0.00013 -0.00008 -0.00012 -0.00003 0.00007 0.00004 -0.00009 0.00004 -0.00016 0.00012 0.00003 -0.00005 -0.00002 -0.00007 0.00001 0.00011 0.00012 -0.00007 -0.00006 0.00005 0.00004 -0.00010 0.00002 0.00001 -0.00003 -0.00005 0.00005 0.00001 -0.00001 0.00009 -0.00007 0.00006 -0.00012 0.00006 0.00027 0.00017 0.00005 -0.00011 0.00000 -0.00010 -0.00018 -0.00011 0.00034 0.00044 0.00039 -0.00071 -0.00061 -0.00066 -0.00023 -0.00018 -0.00026 0.00088 0.00092 0.00085 0.00111 0.00114 0.00002 0.00004 -0.00038 -0.00026 -0.00020 -0.00023 -0.00012 -0.00005 -0.00056 -0.00044 -0.00038 0.00012 0.00002 0.00012 0.00014 0.00004 0.00014 -0.00001 -0.00011 -0.00001 0.00044 -0.00006 0.00042 -0.00008 0.00012 -0.00031 0.00014 -0.00029 -0.00062 -0.00024 -0.00013 0.00025 -0.00049 -0.00013 -0.00007 0.00028 0.00033 0.00026 -0.00005 -0.00013 0.00021 0.00028 -0.00013 -0.00006 -0.00014 -0.00006 0.00009 0.00006 -0.00042 -0.00021 -0.00010 0.00026 0.00002 0.00006 0.00021 0.00010 -0.00001 0.00002 0.00009 0.00009 0.00001 0.00015 0.00014 -0.00002 0.00000 -0.00008 0.00003 -0.00002 0.00005 0.00008 0.00003 0.00021 -0.00013 0.00059 0.00059 0.00019 0.00014 0.00011 0.00029 -0.00044 0.00002 -0.00014 0.00009 0.00020 -0.00002 -0.00020 0.00001 -0.00009 0.00017 -0.00004 0.00003 -0.00005 -0.00028 0.00018 -0.00011 0.00007 -0.00002 -0.00011 0.00004 0.00013 0.00024 -0.00010 -0.00014 0.00007 0.00006 -0.00014 0.00006 -0.00012 0.00006 0.00001 0.00009 -0.00010 0.00003 0.00005 -0.00008 0.00024 -0.00021 -0.00003 0.00023 0.00021 0.00001 -0.00001 0.00015 -0.00003 -0.00027 -0.00017 0.00095 0.00134 0.00126 -0.00114 -0.00075 -0.00083 -0.00060 -0.00055 -0.00055 0.00165 0.00170 0.00170 0.00252 0.00246 0.00014 0.00008 -0.00090 -0.00087 -0.00087 -0.00096 -0.00094 -0.00093 -0.00136 -0.00134 -0.00133 0.00036 0.00031 0.00042 0.00054 0.00049 0.00060 0.00032 0.00027 0.00039 0.00023 -0.00012 0.00030 -0.00006 0.00005 -0.00030 -0.00002 -0.00037 -0.00034 -0.00018 0.00000 0.00016 -0.00021 -0.00010 0.00013 0.00024 0.00020 0.00010 0.00004 -0.00006 0.00007 0.00017 -0.00003 0.00006 2.78165 2.77891 2.66841 1.86873 2.80678 2.79196 2.69592 2.90384 2.08269 2.10748 2.90996 2.10960 2.08823 2.08333 2.10107 2.10093 2.08348 2.69306 2.69633 2.66212 2.06873 2.66359 2.06681 2.67479 2.07551 2.66468 2.06786 1.90389 1.92917 1.95750 2.07053 2.07156 1.92762 1.92251 1.92563 1.90591 1.90163 1.87971 1.92268 1.94787 1.90784 1.90996 1.88765 1.88653 1.93618 1.84233 1.91430 1.93702 1.91663 1.91616 1.95299 1.91201 1.84349 1.90850 1.93230 1.91354 2.10236 2.13071 2.04945 2.11784 2.09671 2.06818 2.11835 2.10238 2.06231 2.09734 2.08398 2.10173 2.09764 2.10904 2.07638 2.15036 2.04721 2.08561 -1.03390 -3.13349 1.08643 1.02870 -1.09090 3.13262 -0.00127 3.13967 -0.95035 -3.05712 1.15309 2.81290 0.70613 -1.36684 0.93297 -1.19242 3.00483 -2.83068 1.32711 -0.75882 -0.79776 2.38387 3.00606 -0.09549 0.99950 3.04186 -1.11947 3.11615 -1.12468 0.99718 -1.11825 0.92411 3.04597 -0.97909 1.14254 -3.03050 1.16865 -2.99291 -0.88276 -3.06327 -0.94165 1.16850 -3.10743 0.00114 -0.00405 3.10451 3.09236 -0.06757 -0.01035 3.11291 0.01226 3.13619 -3.09683 0.02710 0.01658 3.14131 -3.10709 0.01764 3.13486 -0.00607 0.01112 -3.12982 3.13408 -0.00814 0.00903 -3.13318 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000017 0.005028 0.001117 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.239757e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 6 7 13 26 4 5 8 6 14 15 7 16 17 18 19 20 21 9 10 11 22 12 23 13 24 13 25 1.4721 1.4706 1.412 0.9889 1.4855 1.4775 1.4267 1.5365 1.1021 1.1152 1.5398 1.1163 1.105 1.1024 1.1118 1.1117 1.1025 1.425 1.4268 1.4087 1.0947 1.4096 1.0937 1.4154 1.0983 1.41 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 6 13 4 4 5 3 3 3 6 6 14 3 3 3 7 7 16 1 1 1 4 4 18 1 1 1 5 5 20 3 3 9 8 8 11 8 8 12 9 9 13 10 10 13 2 2 11 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 26 5 8 8 6 14 15 14 15 15 7 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 9 10 10 11 22 22 12 23 23 13 24 24 13 25 25 11 12 12 109.0727 110.5409 112.1228 118.5989 118.6807 110.4365 110.1457 110.3137 109.2259 108.9539 107.7073 110.1563 111.5931 109.312 109.4437 108.1538 108.0955 110.9252 105.5598 109.6795 110.9857 109.8306 109.7779 111.9043 109.5459 105.6255 109.3551 110.7104 109.6304 120.4427 122.0863 117.433 121.339 120.1295 118.5057 121.3694 120.4644 118.1585 120.1682 119.3982 120.4256 120.1838 120.8366 118.9726 123.1927 117.3089 119.4984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 7 7 7 6 6 6 26 26 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 10 10 3 3 9 9 8 8 22 22 8 8 23 23 9 9 24 24 10 10 25 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 7 7 7 13 13 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 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 13 13 13 13 13 13 13 4 18 19 5 20 21 11 12 6 14 15 6 14 15 7 16 17 7 16 17 9 10 9 10 1 18 19 1 18 19 1 18 19 1 20 21 1 20 21 1 20 21 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 2 12 2 12 2 11 2 -59.2512 -179.548 62.2473 58.9405 -62.5127 179.4875 -0.0575 179.8999 -54.5058 -175.2369 65.9951 161.2324 40.5013 -78.2667 53.4897 -68.2891 172.1956 -162.2807 75.9405 -43.5748 -45.8528 136.4449 172.2266 -5.4757 57.3186 174.3356 -64.0912 178.5973 -64.3857 57.1875 -63.9926 53.0244 174.5976 -56.1182 65.4449 -173.659 66.9276 -171.5093 -50.6132 -175.5309 -53.9678 66.9283 -178.0558 0.0722 -0.2491 177.8789 177.1761 -3.8543 -0.592 178.3776 0.7221 179.7008 -177.4355 1.5432 0.9619 179.9897 -178.0306 0.9971 179.6027 -0.3538 0.6346 -179.3218 179.5652 -0.4758 0.5194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:9,10,11,12,4,5,6,7,8,13,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:26OONCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s8;s8;s9;s10;s2s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.379369 0.000000 2.810591 5.577881 0.000000 2.425597 6.404229 1.469398 0.000000 2.426157 6.436205 1.466957 2.479154 0.000000 1.427506 7.795138 2.448639 1.524419 2.853895 0.000000 1.427187 7.820216 2.447013 2.853068 1.524652 2.346829 0.000000 4.204598 4.179277 1.398605 2.460736 2.480820 3.725968 3.738533 0.000000 5.113659 3.658225 2.443950 3.084489 3.727823 4.309522 4.766739 1.409356 0.000000 5.036348 3.658565 2.444091 3.556149 2.927593 4.835940 4.419057 1.409316 2.415847 0.000000 6.467139 2.386375 3.720897 4.395748 4.879436 5.688571 6.050526 2.440683 1.394796 2.789516 0.000000 6.406209 2.386957 3.721028 4.738687 4.299218 6.097091 5.780595 2.440717 2.789617 1.394795 2.415810 0.000000 7.019243 1.360985 4.216897 5.078783 5.109077 6.454615 6.477357 2.818292 2.415950 2.415843 1.394841 1.394758 0.000000 3.358867 6.146221 2.138402 1.095464 3.425102 2.144491 3.816642 2.655509 2.750340 3.888142 3.994993 4.849090 4.892398 0.000000 2.722615 6.589428 2.094097 1.097066 2.808885 2.158848 3.314667 2.885297 3.672594 3.641230 4.831293 4.807562 5.306111 1.772145 0.000000 2.720075 6.633640 2.100332 2.816624 1.096975 3.317810 2.152685 2.914264 4.282754 2.980915 5.322993 4.344947 5.348192 3.829411 2.705837 0.000000 3.358875 6.195456 2.125968 3.418228 1.096361 3.810806 2.144346 2.677167 3.868594 2.849370 4.850313 4.083934 4.937812 4.238088 3.819101 1.781755 0.000000 2.048341 8.514737 3.395635 2.158791 3.845644 1.094632 3.283733 4.579452 5.055941 5.673396 6.395427 6.893970 7.203113 2.499808 2.456210 4.131847 4.853215 0.000000 2.069318 7.916412 2.779920 2.178444 3.256226 1.096774 2.597321 3.957264 4.299178 5.203347 5.684569 6.395806 6.597486 2.471180 3.078017 3.982258 4.006890 1.768819 0.000000 2.068594 7.941273 2.778246 3.255134 2.178458 2.596612 1.096745 3.969055 4.759991 4.815825 6.048892 6.092922 6.619862 4.016761 3.979671 3.073099 2.463530 3.573526 2.361210 0.000000 2.048464 8.554743 3.393805 3.845163 2.159043 3.284046 1.094627 4.597394 5.725783 5.047337 6.949544 6.402134 7.238649 4.857875 4.128965 2.446112 2.506517 4.084540 3.574200 1.768436 0.000000 4.980886 4.525372 2.690755 2.974372 4.060468 3.967303 4.793076 2.171559 1.087845 3.410172 2.141682 3.877214 3.392925 2.385101 3.761946 4.748751 4.317565 4.631981 3.758124 4.626134 5.834705 0.000000 4.851584 4.517169 2.704182 3.807283 2.657665 4.945904 4.174334 2.179232 3.414520 1.087155 3.876107 2.132512 3.386577 4.385462 3.705902 2.385320 2.554115 5.778850 5.445701 4.751286 4.599192 4.330438 0.000000 7.233279 2.641036 4.588880 5.104040 5.821123 6.320069 6.882044 3.417991 2.146973 3.876145 1.086692 3.405295 2.162030 4.518553 5.604512 6.329727 5.803282 6.954905 6.199045 6.774421 7.828252 2.449127 4.962796 0.000000 7.140723 2.635331 4.592919 5.627495 4.943783 6.970118 6.460732 3.420622 3.876202 2.151073 3.402658 1.086600 2.157797 5.823065 5.570057 4.821786 4.639492 7.761193 7.335618 6.850375 6.952237 4.963813 2.442055 4.307574 0.000000 8.759674 0.972581 5.964137 6.687012 6.955034 8.045094 8.257632 4.587410 3.778930 4.327712 2.390510 3.188030 1.912106 6.282907 6.957937 7.248731 6.753215 8.724690 8.074655 8.287737 9.063700 4.466525 5.276084 2.217169 3.579064 0.000000 2.5855080 0.3791274 0.3475016 -9.93825 -9.92846 -9.92433 -9.92417 -9.90054 -9.89832 -9.89563 -9.89430 -0.98600 -0.95948 -0.85971 -0.77077 -0.71270 -0.68203 -0.68029 -0.61993 -0.60310 -0.56661 -0.54556 -0.51482 -0.49707 -0.47885 -0.43898 -0.43322 -0.42335 -0.41095 -0.40389 -0.38549 -0.38335 -0.37631 -0.36195 -0.35563 -0.34585 -0.33219 -0.32634 -0.31554 -0.29409 -0.28867 -0.25619 -0.22627 -0.21691 -0.20163 -0.15146 -0.03376 -0.01073 0.04162 0.06625 0.08507 0.09426 0.10187 0.10771 0.11388 0.12418 0.13334 0.14759 0.15147 0.15675 0.16443 0.17294 0.18075 0.18442 0.18662 0.19555 0.19598 0.20982 0.22134 0.22498 0.23805 0.25568 0.27524 0.29305 0.29529 0.30694 0.31576 0.32392 0.33108 0.33201 0.33479 0.35303 0.36085 0.36665 0.37645 0.38088 0.38475 0.38968 0.40172 0.40843 0.42545 0.42844 0.44459 0.45242 0.46860 0.47775 0.48955 0.49948 0.51318 0.52682 0.57902 0.59808 0.64389 0.65218 0.66026 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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 -18.78556 -18.75888 -13.99788 -9.95417 -9.93884 -9.93825 -9.92846 -9.92433 -9.92417 -9.90054 -9.89832 -9.89563 -9.89430 -0.98600 -0.95948 -0.85971 -0.77077 -0.71270 -0.68203 -0.68029 -0.61993 -0.60310 -0.56661 -0.54556 -0.51482 -0.49707 -0.47885 -0.43898 -0.43322 -0.42335 -0.41095 -0.40389 -0.38549 -0.38335 -0.37631 -0.36195 -0.35563 -0.34585 -0.33219 -0.32634 -0.31554 -0.29409 -0.28867 -0.25619 -0.22627 -0.21691 -0.20163 -0.15146 -0.03376 -0.01073 0.04162 0.06625 0.08507 0.09426 0.10187 0.10771 0.11388 0.12418 0.13334 0.14759 0.15147 0.15675 0.16443 0.17294 0.18075 0.18442 0.18662 0.19555 0.19598 0.20982 0.22134 0.22498 0.23805 0.25568 0.27524 0.29305 0.29529 0.30694 0.31576 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0.85950 0.94607 0.88046 1.04615 1.14825 1.29358 0.27402 0.33766 0.49773 1.15906 0.83118 0.80285 0.73538 0.93752 0.97609 1.19448 0.08342 0.11032 0.37997 1.17428 0.81416 0.73559 0.60868 0.88265 0.88144 0.89408 0.08127 0.15152 0.16165 1.17427 0.81421 0.73528 0.60363 0.88183 0.83142 0.94927 0.08064 0.11352 0.19370 1.17433 0.81416 0.74661 0.58192 0.87487 0.78007 0.96696 0.10125 0.08636 0.19058 1.17433 0.81412 0.74413 0.60274 0.87646 0.88266 0.86278 0.10460 0.14048 0.13205 1.17432 0.81406 0.76195 0.30148 0.84115 0.92989 0.83066 -0.12322 -0.12237 0.12642 1.17434 0.81405 0.75150 0.51426 0.92169 0.91665 0.79574 0.09685 0.16855 0.22613 1.17433 0.81407 0.75018 0.52395 0.92619 0.92061 0.79289 0.02179 0.16554 0.24310 1.17429 0.81412 0.74471 0.52531 0.92992 0.90007 0.82850 0.12613 0.12139 0.25644 1.17430 0.81410 0.74738 0.53166 0.92878 0.90879 0.81243 0.08599 0.14053 0.23375 1.17436 0.81405 0.77674 0.26507 0.77379 0.95206 0.84922 -0.00647 -0.06375 0.14962 0.51723 0.26230 0.51811 0.26084 0.51921 0.27617 0.51543 0.25494 0.51977 0.26217 0.51898 0.28791 0.51896 0.28691 0.51959 0.25853 0.51931 0.24492 0.52085 0.23847 0.51938 0.26293 0.51582 0.23564 0.49456 0.15512 -0.2447 1.6468 0.9508 1.9173 -85.7035 -66.9057 -78.4155 -7.0342 -0.3459 1.1111 -8.6952 10.1025 -1.4073 -7.0342 -0.3459 1.1111 -75.3216 -0.5514 -0.6714 -3.3407 45.0878 28.8111 2.5588 -0.7340 0.2483 -14.2617 -3524.5228 -505.7180 -198.9143 -187.6389 -35.4209 -0.3298 9.3256 -1.9458 -4.8394 -532.4248 -574.7131 -117.2518 6.6636 -2.6146 2.9038 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 0 166.11249999999995 AuxInfo=1/0/N:9,10,11,12,4,5,6,7,8,13,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:26OONCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s8;s8;s9;s10;s2s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.585758 0.000000 2.902164 5.698094 0.000000 2.478596 6.563451 1.485506 0.000000 2.494581 6.530315 1.477550 2.458263 0.000000 1.472061 7.966459 2.482244 1.536507 2.882082 0.000000 1.470570 7.945430 2.474260 2.865052 1.539772 2.396725 0.000000 4.318762 4.272080 1.426676 2.504212 2.498384 3.791291 3.788674 0.000000 5.226317 3.761252 2.475136 3.026002 3.809547 4.341966 4.910713 1.425026 0.000000 5.178983 3.710775 2.496713 3.719176 2.897474 4.959060 4.392726 1.426760 2.437161 0.000000 6.597720 2.487089 3.770477 4.391465 4.964159 5.747032 6.190248 2.470517 1.408742 2.815751 0.000000 6.561990 2.410169 3.785800 4.899832 4.303496 6.229100 5.786394 2.473105 2.817728 1.409553 2.440743 0.000000 7.176891 1.412015 4.287291 5.176474 5.168056 6.565569 6.563879 2.861269 2.447893 2.444103 1.415448 1.410046 0.000000 3.422826 6.297517 2.132855 1.102100 3.410351 2.165808 3.850287 2.675977 2.629007 4.039009 3.945386 5.002320 4.970511 0.000000 2.758492 6.764205 2.144904 1.115193 2.775440 2.172010 3.306426 2.942948 3.548798 3.910000 4.777185 5.059378 5.423469 1.790510 0.000000 2.809879 6.715275 2.154824 2.811766 1.116298 3.366974 2.182054 2.938265 4.286732 3.059330 5.342485 4.421457 5.403186 3.819631 2.668509 0.000000 3.426191 6.255993 2.117601 3.405395 1.105049 3.845420 2.156923 2.674351 4.017886 2.662393 4.986109 3.970925 4.971779 4.229262 3.797106 1.798207 0.000000 2.062275 8.707494 3.442588 2.188496 3.869344 1.102438 3.326643 4.655547 5.051481 5.851984 6.427786 7.078748 7.330336 2.545551 2.475145 4.167959 4.886619 0.000000 2.122579 8.056707 2.770502 2.180819 3.282062 1.111793 2.662231 3.992695 4.379677 5.228535 5.771192 6.439308 6.674388 2.485971 3.095543 4.033840 4.035247 1.811335 0.000000 2.119531 8.040850 2.767402 3.275272 2.177489 2.662044 1.111715 3.995018 4.958687 4.689340 6.225593 6.009070 6.677947 4.064862 3.990915 3.096729 2.445577 3.648032 2.441245 0.000000 2.061931 8.672933 3.432009 3.849565 2.187965 3.327651 1.102529 4.650783 5.876414 5.014646 7.097500 6.400361 7.326291 4.884753 4.097040 2.467738 2.547226 4.111626 3.650031 1.809704 0.000000 5.077800 4.639905 2.712217 2.808384 4.174839 3.953162 4.997680 2.189804 1.094727 3.438462 2.157542 3.911674 3.428995 2.080190 3.483938 4.741905 4.548824 4.534063 3.867305 4.951775 6.048615 0.000000 4.992711 4.562963 2.752937 4.022647 2.557706 5.089534 4.060123 2.194106 3.439473 1.093694 3.908803 2.153608 3.421378 4.590142 4.093771 2.508690 2.153579 6.008339 5.447817 4.486235 4.464382 4.361745 0.000000 7.363728 2.754689 4.643821 5.062805 5.934025 6.363788 7.066123 3.457888 2.170196 3.913967 1.098284 3.440155 2.187291 4.415273 5.477158 6.346449 6.002779 6.945737 6.308234 7.033451 8.025222 2.470460 5.007083 0.000000 7.320459 2.604948 4.676232 5.841158 4.945791 7.136380 6.445126 3.466582 3.911906 2.182993 3.427370 1.094248 2.163418 6.031074 5.914914 4.938455 4.473412 8.002226 7.382423 6.708656 6.921634 5.005744 2.486761 4.338506 0.000000 9.028254 0.988855 6.145255 6.873259 7.129412 8.268535 8.483797 4.739047 3.944942 4.427710 2.547030 3.245891 1.987828 6.453722 7.118703 7.373006 6.929812 8.947842 8.301065 8.524709 9.285593 4.649155 5.367507 2.393600 3.574459 0.000000 2.5480093 0.3694039 0.3313783 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 5075 LenP2D= 17489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.54D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.053228306584 -593.121496466754 -0.068268160170 -593.241656663089 -0.120160196335 -593.245421287482 -0.003764624394 -593.249891560939 -0.004470273457 -593.250084779021 -0.000193218082 -593.250104842166 -0.000020063145 -593.250108628394 -0.000003786228 -593.250110337400 -0.000001709006 -593.250110236116 0.000000101283 -593.250110495483 -0.000000259366 -593.250110535121 -0.000000039638 -593.250110538407 -0.000000003286 -593.250110538600 -0.000000000193 -593.250110538629 -0.000000000029 -593.250110538636 -0.000000000008 -593.250110539 16 5.911844856292e+02 -2.957383290783e+03 9.864495669155e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 402653184 MDV= 327571322 LenX= 327571322 LenY= 327546545 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.62883031e-02 6.47909048e-01 3.74084094e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028706233 -0.006090082 -0.014629323 -0.032015249 -0.014990798 -0.006178323 0.007694365 0.009468076 0.017382936 0.002144173 -0.001405124 0.006550101 -0.003139227 0.005500203 -0.002529825 -0.004433845 0.014797305 -0.006999434 -0.004286159 -0.012983494 0.005864469 -0.003700389 -0.003528722 -0.001461300 0.002916598 0.007637791 0.001040601 -0.000769311 -0.005755003 -0.000530947 0.009488719 0.008013004 0.001418196 -0.003574601 -0.010938174 -0.002343588 0.015359882 0.000544791 0.000125784 -0.006183684 0.002422582 0.001742034 0.003443906 -0.000286486 -0.012588006 0.004228051 -0.010569268 -0.008506592 -0.006279530 -0.001178770 0.002611197 0.005215382 0.000988761 -0.004711662 -0.004137596 0.004524067 0.009739022 -0.004211605 0.003866581 0.009963250 0.004796624 -0.004207799 -0.002458522 0.004478721 0.003051378 0.002167132 0.004428693 -0.003278391 -0.001349432 -0.004768103 0.006403157 0.002772938 -0.005013995 -0.003066274 -0.001371441 -0.010388053 0.011060688 0.004280737 0.032015249 0.008267097 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -593.262732445187 -593.262749214117 -0.000016768930 -593.262748597307 0.000000616810 -593.262749498608 -0.000000901301 -593.262749518639 -0.000000020031 -593.262749525539 -0.000000006899 -593.262749526118 -0.000000000579 -593.262749526127 -0.000000000010 -593.262749526132 -0.000000000004 -593.262749526 9 5.903662520189e+02 -2.933559696899e+03 9.750310344852e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 402653184 MDV= 327571322 LenX= 327571322 LenY= 327546545 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= 12246 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 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 -18.784861 -18.763547 -14.013240 -9.957354 -9.944869 -9.944767 -9.939066 -9.932927 -9.931993 -9.907834 -9.904115 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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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13243 0.85934 0.95048 0.90222 1.17882 0.96027 1.26120 0.40836 0.16588 0.42571 1.13231 0.85945 0.94810 0.89997 1.01026 1.12390 1.31849 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0.29522 0.51200 0.29500 0.51550 0.26540 0.51704 0.26213 0.51837 0.24188 0.51395 0.27118 0.51192 0.24217 0.48638 0.16440 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C H H H H H H H H H H H H H -0.244724 -0.440047 -0.193532 -0.363031 -0.374017 -0.306932 -0.325279 0.472606 -0.354737 -0.348719 -0.386324 -0.365899 0.277658 0.209917 0.218466 0.209353 0.223377 0.216247 0.192934 0.193002 0.219096 0.220829 0.239745 0.214873 0.245913 0.349222 0.00000 -5.53649233e-02 6.48934971e-01 1.89089648e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1407 1.6494 0.4806 1.7238 -86.0754 -65.6700 -80.4903 -8.1331 0.8484 0.2013 -8.6635 11.7419 -3.0784 -8.1331 0.8484 0.2013 -88.8677 -1.5516 -4.0377 -2.4337 47.8986 18.1581 4.4971 -0.6724 -0.7342 -8.8940 -3631.8966 -546.9769 -151.4901 -231.6664 7.1808 -6.8806 14.4704 6.7618 5.4396 -550.1256 -604.8093 -127.8442 2.4887 -1.9349 0.5512 0 -593.2627495 6.892E-9 3.941E-5 -6.441103,8.7297917,-2.2886887,-6.0467873,0.6307276,0.1496876 C01 [X(C10H13N1O2)] -0.0553649 0.648935 0.1890896 @ 0.000009375 0.000033787 -0.000003520 -0.000067454 -0.000082531 -0.000018170 0.000078097 0.000023318 -0.000119444 -0.000106764 -0.000096595 0.000078200 -0.000092508 0.000063646 0.000038057 0.000063386 0.000041554 -0.000006042 0.000047112 -0.000057738 0.000033763 0.000034221 -0.000010602 0.000042803 -0.000044295 0.000014464 -0.000031271 -0.000054892 -0.000025743 0.000025007 0.000023376 -0.000004745 0.000007284 0.000039274 -0.000034683 -0.000010443 0.000072313 0.000085067 0.000019192 0.000010139 0.000013870 -0.000003173 0.000006042 0.000019871 -0.000024235 0.000024840 -0.000019830 -0.000017320 -0.000004832 -0.000000985 -0.000007845 0.000004554 -0.000009720 -0.000025360 -0.000023991 0.000001349 0.000010787 -0.000013335 0.000019269 0.000011493 0.000010266 0.000012695 -0.000013490 -0.000001123 -0.000002603 0.000004955 0.000020934 -0.000000535 -0.000003515 -0.000018782 -0.000001569 -0.000002382 -0.000014266 -0.000004423 0.000006725 -0.000001687 0.000023413 0.000007945 166.11249999999995 AuxInfo=1/0/N:9,10,11,12,4,5,6,7,8,13,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:26OONCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s8;s8;s9;s10;s2s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000080510 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:9,10,11,12,4,5,6,7,8,13,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:26OONCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s8;s8;s9;s10;s2s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9164.inp" -scrdir="/scratch/" chk=000080510-Freq.chk nprocshared=8 mem=31GB #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 000080510 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 14 12 12 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 14.0030740 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 0 0 2 0 0 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 (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| 0.000124 0.000038 0.011869 0.004304 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.799644e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 774.8996810207 156 364 156 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:9,10,11,12,4,5,6,7,8,13,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:26OONCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s8;s8;s9;s10;s2s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.585757 0.000000 2.902164 5.698094 0.000000 2.478596 6.563450 1.485507 0.000000 2.494581 6.530314 1.477549 2.458263 0.000000 1.472061 7.966459 2.482244 1.536507 2.882081 0.000000 1.470570 7.945429 2.474261 2.865053 1.539772 2.396725 0.000000 4.318761 4.272080 1.426675 2.504212 2.498383 3.791290 3.788673 0.000000 5.226317 3.761252 2.475137 3.026002 3.809547 4.341966 4.910713 1.425026 0.000000 5.178983 3.710774 2.496712 3.719176 2.897473 4.959059 4.392725 1.426760 2.437161 0.000000 6.597719 2.487089 3.770476 4.391464 4.964159 5.747031 6.190248 2.470517 1.408742 2.815752 0.000000 6.561990 2.410168 3.785800 4.899832 4.303496 6.229100 5.786394 2.473105 2.817729 1.409554 2.440743 0.000000 7.176890 1.412015 4.287291 5.176474 5.168055 6.565568 6.563879 2.861269 2.447893 2.444103 1.415448 1.410046 0.000000 3.422826 6.297517 2.132855 1.102099 3.410351 2.165807 3.850287 2.675977 2.629007 4.039009 3.945386 5.002320 4.970511 0.000000 2.758492 6.764204 2.144904 1.115193 2.775441 2.172010 3.306426 2.942948 3.548798 3.910000 4.777185 5.059379 5.423468 1.790509 0.000000 2.809879 6.715274 2.154823 2.811766 1.116299 3.366973 2.182054 2.938264 4.286731 3.059329 5.342485 4.421457 5.403185 3.819630 2.668509 0.000000 3.426190 6.255992 2.117600 3.405395 1.105048 3.845419 2.156922 2.674350 4.017886 2.662392 4.986108 3.970925 4.971779 4.229262 3.797106 1.798207 0.000000 2.062275 8.707494 3.442588 2.188497 3.869344 1.102439 3.326643 4.655547 5.051481 5.851984 6.427786 7.078749 7.330336 2.545550 2.475145 4.167959 4.886619 0.000000 2.122580 8.056707 2.770502 2.180819 3.282062 1.111794 2.662232 3.992695 4.379677 5.228535 5.771192 6.439308 6.674388 2.485971 3.095543 4.033840 4.035247 1.811335 0.000000 2.119531 8.040850 2.767403 3.275273 2.177489 2.662044 1.111716 3.995019 4.958687 4.689340 6.225593 6.009071 6.677948 4.064862 3.990915 3.096729 2.445577 3.648032 2.441245 0.000000 2.061931 8.672933 3.432008 3.849566 2.187965 3.327650 1.102528 4.650782 5.876414 5.014645 7.097500 6.400361 7.326291 4.884752 4.097040 2.467738 2.547226 4.111625 3.650030 1.809703 0.000000 5.077800 4.639905 2.712218 2.808384 4.174839 3.953162 4.997680 2.189805 1.094727 3.438462 2.157542 3.911674 3.428995 2.080191 3.483938 4.741905 4.548824 4.534064 3.867305 4.951776 6.048615 0.000000 4.992711 4.562963 2.752936 4.022647 2.557705 5.089533 4.060123 2.194105 3.439473 1.093693 3.908803 2.153608 3.421377 4.590141 4.093770 2.508690 2.153578 6.008338 5.447817 4.486236 4.464383 4.361745 0.000000 7.363728 2.754689 4.643822 5.062805 5.934025 6.363788 7.066124 3.457889 2.170196 3.913967 1.098284 3.440156 2.187291 4.415273 5.477158 6.346449 6.002779 6.945738 6.308234 7.033452 8.025223 2.470460 5.007083 0.000000 7.320458 2.604947 4.676232 5.841158 4.945791 7.136379 6.445126 3.466582 3.911906 2.182994 3.427370 1.094247 2.163418 6.031074 5.914915 4.938455 4.473412 8.002226 7.382423 6.708657 6.921634 5.005744 2.486761 4.338506 0.000000 9.028254 0.988855 6.145255 6.873258 7.129412 8.268535 8.483797 4.739047 3.944942 4.427710 2.547030 3.245891 1.987828 6.453722 7.118703 7.373005 6.929811 8.947843 8.301065 8.524710 9.285593 4.649155 5.367507 2.393601 3.574459 0.000000 C10H13NO2 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 0 166.11249999999995 AuxInfo=1/0/N:9,10,11,12,4,5,6,7,8,13,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:26OONCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s8;s8;s9;s10;s2s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5480089 0.3694040 0.3313783 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= 5460 NPrTT= 27807 LenC2= 5075 LenP2D= 17489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.54D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.080880380820 -593.139721244281 -0.058840863461 -593.250850426515 -0.111129182234 -593.255965184621 -0.005114758105 -593.262095464031 -0.006130279410 -593.262625123022 -0.000529658992 -593.262657115543 -0.000031992521 -593.262662265967 -0.000005150424 -593.262744389540 -0.000082123573 -593.262744266505 0.000000123035 -593.262744576948 -0.000000310442 -593.262744620628 -0.000000043681 -593.262744626273 -0.000000005644 -593.262744626385 -0.000000000112 -593.262744626411 -0.000000000026 -593.262744626406 0.000000000005 -593.262744626 16 5.903662773242e+02 -2.933559766511e+03 9.750310635398e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017303. IVT= 94054 IEndB= 94054 NGot= 4160749568 MDV= 4085667134 LenX= 4085667134 LenY= 4085642357 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749148 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930954. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.40D-15 1.23D-09 XBig12= 3.39D+02 1.41D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.40D-15 1.23D-09 XBig12= 1.12D+02 1.70D+00. 78 vectors produced by pass 2 Test12= 6.40D-15 1.23D-09 XBig12= 4.80D-01 7.11D-02. 78 vectors produced by pass 3 Test12= 6.40D-15 1.23D-09 XBig12= 2.47D-04 1.74D-03. 47 vectors produced by pass 4 Test12= 6.40D-15 1.23D-09 XBig12= 2.83D-08 1.97D-05. 3 vectors produced by pass 5 Test12= 6.40D-15 1.23D-09 XBig12= 2.91D-12 3.35D-07. 1 vectors produced by pass 6 Test12= 6.40D-15 1.23D-09 XBig12= 7.53D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 363 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.772 1.913 119.534 -1.222 -5.301 70.079 304.773 -0.255 234.012 -3.282 -19.661 114.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT759.800S 2017-06-11T23:08:06.000+02:00 -18.78486 -18.76354 -14.01324 -9.95736 -9.94487 -9.94476 -9.93907 -9.93293 -9.93199 -9.90784 -9.90412 -9.90154 -9.90007 -0.96076 -0.93831 -0.85868 -0.76604 -0.70850 -0.68069 -0.67659 -0.62109 -0.59933 -0.55920 -0.54291 -0.51182 -0.49152 -0.47605 -0.43426 -0.42765 -0.42448 -0.40670 -0.39937 -0.38405 -0.38064 -0.37785 -0.35516 -0.35004 -0.34675 -0.33036 -0.32348 -0.31216 -0.29456 -0.28955 -0.26358 -0.22525 -0.22498 -0.20546 -0.15697 -0.03756 -0.01358 0.03574 0.04932 0.08201 0.08499 0.09640 0.10035 0.10733 0.11426 0.12259 0.13738 0.13870 0.15318 0.15473 0.16341 0.17278 0.17722 0.17867 0.18991 0.19224 0.20298 0.21395 0.22003 0.22102 0.25465 0.27202 0.27738 0.29014 0.29747 0.30648 0.31333 0.32141 0.32693 0.33867 0.34803 0.35732 0.36263 0.36801 0.37463 0.38213 0.38962 0.39441 0.39602 0.41959 0.42940 0.43554 0.44801 0.45727 0.46406 0.47099 0.49470 0.50989 0.51113 0.58046 0.58728 0.62520 0.62927 0.65263 0.67045 0.70171 0.70522 0.73398 0.73712 0.76999 0.83752 0.85751 0.87943 0.89121 0.90935 0.92071 0.94699 0.95045 0.95551 0.98959 0.99958 1.03210 1.03887 1.04640 1.04892 1.08881 1.10852 1.11419 1.13503 1.14814 1.18417 1.18606 1.24289 1.28440 1.33825 1.46027 1.49244 1.54406 1.69843 1.73460 22.28263 22.48138 22.53066 22.55442 22.57714 22.60174 22.63415 22.64781 22.70359 22.77702 31.57081 41.51789 41.52604 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C H H H H H H H H H H H H H -0.244722 -0.440044 -0.193568 -0.363018 -0.373946 -0.306934 -0.325336 0.472637 -0.354766 -0.348705 -0.386326 -0.365912 0.277656 0.209925 0.218464 0.209347 0.223368 0.216246 0.192928 0.193010 0.219103 0.220835 0.239747 0.214874 0.245915 0.349223 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.244722 -0.090822 -0.193568 0.065370 0.058769 0.102241 0.086778 0.472637 -0.133931 -0.108959 -0.171452 -0.119997 0.277656 0.00000 5.56223733e-02 6.41908198e-01 -2.11690102e-01 1.77771958e+02 1.91281481e+00 1.19533651e+02 -1.22152940e+00 -5.30135925e+00 7.00789696e+01 -15.4908 -11.0125 -0.0008 -0.0004 0.0005 3.3250 51.7988 57.5004 107.1259 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.7568 57.4785 107.1239 179.7234 229.9900 253.1883 272.1300 310.6163 343.6205 370.7001 387.9571 411.7950 445.2678 459.9646 482.8453 519.4623 585.0423 635.6145 682.2298 708.8156 785.0061 801.7687 806.4429 812.6046 842.6044 902.1820 913.8643 917.1390 935.1090 993.5196 1023.4043 1041.9905 1053.8348 1081.7645 1103.2069 1108.6153 1145.3603 1169.0144 1184.7677 1196.7670 1224.9668 1245.2149 1254.7895 1282.6983 1318.1689 1332.9409 1344.7920 1347.4583 1366.2617 1374.1453 1387.7441 1432.1857 1443.9114 1451.7820 1452.5412 1462.6099 1508.1184 1589.4876 1635.4562 2895.7673 2909.8499 2952.9147 2956.9135 3042.4727 3076.0890 3081.1203 3084.9040 3110.8288 3149.6193 3150.3781 3172.0697 3587.5427 5.0649 3.2563 4.7559 4.9855 2.0316 2.9194 5.8179 1.1226 3.9919 4.1458 2.1579 2.9735 3.4991 2.7590 5.7531 2.3871 2.5796 6.8763 3.0399 3.6899 1.5195 5.1599 3.2805 1.6326 1.6336 1.8010 2.6055 2.0929 1.3773 2.7530 2.2732 2.2807 1.9832 4.3061 2.1725 1.5072 1.3619 3.1944 1.1178 1.0941 1.4773 2.3871 1.3176 1.2094 1.3781 1.3061 1.7605 1.4882 1.4750 1.3107 3.7064 3.3574 1.0873 1.0933 1.0945 1.1065 2.7144 6.3178 6.5092 1.0693 1.0711 1.0667 1.0667 1.0908 1.0903 1.0960 1.0972 1.0888 1.0928 1.0883 1.0963 1.0660 0.0080 0.0063 0.0322 0.0949 0.0633 0.1103 0.2538 0.0638 0.2777 0.3357 0.1914 0.2971 0.4087 0.3439 0.7903 0.3795 0.5202 1.6368 0.8336 1.0923 0.5517 1.9543 1.2570 0.6352 0.6834 0.8637 1.2821 1.0372 0.7096 1.6011 1.4028 1.4589 1.2977 2.9689 1.5579 1.0914 1.0527 2.5721 0.9244 0.9233 1.3061 2.1808 1.2223 1.1724 1.4108 1.3672 1.8758 1.5920 1.6222 1.4582 4.2055 4.0574 1.3356 1.3577 1.3605 1.3946 3.6375 9.4043 10.2579 5.2830 5.3433 5.4804 5.4951 5.9491 6.0784 6.1305 6.1519 6.2077 6.3872 6.3641 6.4994 8.0839 0.8341 1.2199 1.2062 2.4321 8.5312 18.7562 0.6896 143.0802 2.9587 9.1131 0.3084 1.9583 11.8286 2.1711 6.1310 32.5568 3.0686 0.8256 24.1923 1.6158 15.7924 47.5248 6.7502 58.6340 4.5345 15.2874 46.4567 11.6228 2.8252 4.5739 10.6725 4.9547 18.1016 46.0846 7.1979 47.6705 198.5067 15.9048 0.9765 4.5264 158.1290 24.8532 43.6391 4.4244 8.9320 3.3655 5.4902 13.5048 13.0992 1.8097 46.4789 12.1377 2.7007 16.6662 16.3537 34.4700 278.9441 0.9746 3.0644 63.6249 82.9950 27.9752 114.7535 29.3532 22.0868 41.0387 37.9123 24.1514 16.6178 15.6792 6.8717 38.1850 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 -0.04 0.22 -0.01 0.01 0.24 0.00 0.03 -0.20 0.06 -0.02 -0.04 0.02 0.01 -0.18 -0.02 -0.02 0.18 -0.06 0.03 0.03 0.00 0.00 -0.16 0.02 -0.02 -0.21 -0.02 0.01 -0.04 0.02 -0.02 -0.09 -0.02 0.01 0.08 -0.01 0.00 0.07 0.02 0.00 -0.08 0.24 -0.07 -0.04 0.15 -0.04 -0.19 -0.05 0.05 -0.28 0.05 -0.06 0.32 -0.19 0.05 0.19 -0.21 0.11 0.05 -0.02 0.00 0.04 0.03 -0.05 -0.33 -0.05 0.03 -0.04 0.03 -0.03 -0.12 -0.04 0.03 0.19 0.01 0.00 0.22 0.00 0.01 -0.10 -0.01 0.02 -0.06 0.00 -0.01 0.07 0.00 -0.08 0.17 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