Gaussian 09 GINC-KIMIK2076 CBGUSER 000088216 EM64L-G09RevD.01 16-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 170.10119999999995 0 1 AuxInfo=1/0/N:13,12,5,6,7,8,9,10,11,4,3,1,2/E:(3,4)(6,7)/CRV:1.3,2.3,9.3,11.1/rA:28OOO1NCCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s2s7;s2s3;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31391.inp" -scrdir="/scratch/" chk=000088216.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 000088216 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 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 8 9 10 11 11 5 6 7 8 14 15 9 16 17 10 18 19 20 21 22 23 24 25 12 13 26 27 28 1.428 1.428 1.4216 1.3646 1.2208 1.4695 1.4695 1.4613 1.5261 1.0976 1.0929 1.5261 1.096 1.0978 1.5203 1.0984 1.0978 1.0969 1.0949 1.0947 1.0969 1.0969 1.0934 1.4776 1.3361 1.0841 1.085 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 8 10 5 5 6 4 4 4 8 8 14 4 4 4 9 9 16 4 4 4 10 10 18 1 1 1 5 5 20 1 1 1 6 6 22 2 2 2 7 7 24 2 2 3 11 11 13 12 12 27 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 9 11 6 7 7 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 3 12 12 13 26 26 27 28 28 110.8234 115.8281 110.0371 110.7943 110.8 109.8225 110.5161 112.3856 109.5687 105.9073 108.5121 109.8518 110.3384 110.2597 108.8982 109.3879 108.0669 110.6792 111.86 110.1199 109.8374 108.2174 105.9609 110.3709 109.491 107.6371 111.6976 109.9313 107.5894 110.3879 107.6915 109.494 109.9059 111.6491 107.5925 108.747 109.4268 106.6623 110.4349 112.1513 109.3191 126.6251 108.0045 125.3703 120.0482 119.157 120.7948 120.0033 122.5241 117.4726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 11 11 11 10 10 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 2 2 3 3 11 11 26 26 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 9 9 9 10 10 10 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 5 20 21 6 22 23 7 24 25 3 12 8 14 15 8 14 15 9 16 17 9 16 17 10 18 19 10 18 19 1 20 21 1 20 21 1 20 21 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 13 26 13 26 27 28 27 28 59.7717 -63.5796 179.7469 -59.7242 -179.7117 63.5795 179.9985 -59.2936 58.8532 0.0053 -179.914 56.6498 -64.3498 174.2667 179.5256 58.526 -62.8574 -56.611 -176.6823 64.0179 -179.4835 60.4452 -58.8546 61.7658 -61.0713 -178.6207 -175.8015 61.3614 -56.188 -58.0262 64.0337 -176.6097 63.5422 -174.3978 -55.0412 -179.6054 -57.5454 61.8112 57.9387 176.5837 -64.1036 178.8812 -62.4738 56.8389 -63.2155 55.4295 174.7421 179.257 59.1723 -63.0268 -56.7386 -176.8232 60.9776 58.5063 -61.5784 176.2225 179.9784 -0.0273 0.0578 -179.9479 179.9996 0.0016 0.0054 -179.9926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 168 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5267 LenP2D= 17675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.07D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00274 0.00757 0.01016 0.01058 0.01259 0.01433 0.02050 0.02105 0.02195 0.02914 0.02937 0.03315 0.04456 0.04789 0.04942 0.05241 0.05399 0.05553 0.05603 0.05713 0.05828 0.06141 0.06315 0.06345 0.08662 0.08882 0.09034 0.09117 0.09361 0.10851 0.11097 0.11407 0.11659 0.12344 0.13196 0.13381 0.14996 0.15633 0.15992 0.16010 0.16346 0.18647 0.21292 0.21677 0.22019 0.22638 0.24332 0.24942 0.25899 0.28434 0.29401 0.30330 0.32339 0.33871 0.33930 0.33952 0.34007 0.34042 0.34089 0.34136 0.34251 0.34272 0.34298 0.34429 0.34520 0.34794 0.35023 0.35407 0.35487 0.35627 0.36861 0.39118 0.40194 0.42248 0.51402 0.58734 0.89768 RFO step: Lambda=-5.01682779D-08. 1 2 3 0.00143242 0.00000116 0.00000000 0.00000080 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.78175 2.78292 2.81492 2.64973 2.37247 2.81097 2.80894 2.79872 2.90552 2.11571 2.08938 2.90502 2.09073 2.11489 2.89764 2.11067 2.08872 2.10007 2.08338 2.08343 2.10027 2.08586 2.08761 2.80818 2.56645 2.06904 2.06898 2.07180 1.91166 2.02332 1.92379 1.97730 1.97232 1.91966 1.93854 1.91397 1.90459 1.90337 1.88304 1.91671 1.90135 1.94972 1.90762 1.90167 1.88618 1.92996 1.96660 1.89556 1.91137 1.88955 1.86822 1.94045 1.91568 1.84169 1.91135 1.93889 1.91478 1.93991 1.84211 1.91417 1.94075 1.91047 1.91544 1.84983 1.90849 1.89718 1.94053 1.97585 1.89062 2.14860 1.91747 2.21711 2.11448 2.03198 2.13672 2.12167 2.10022 2.06130 1.01298 -1.10445 3.11676 -1.01750 -3.12349 1.09747 3.05943 -1.13049 0.93033 -0.01274 3.12824 0.99889 -1.11145 3.09200 -3.05484 1.11801 -0.96173 -1.00188 -3.09060 1.11015 3.04911 0.96038 -1.12205 1.40196 -0.74353 -2.81022 -2.67729 1.46041 -0.60628 -1.01072 1.10923 -3.05615 1.11989 -3.04334 -0.92553 -3.11025 -0.99030 1.12751 1.01850 3.06529 -1.09863 3.10339 -1.13300 0.98626 -1.12222 0.92457 3.04384 3.12618 1.05397 -1.07902 -0.97973 -3.05194 1.09826 1.05152 -1.02069 3.12951 -3.13681 0.00312 0.00415 -3.13911 3.14053 -0.00031 0.00070 -3.14013 0.00003 0.00002 0.00007 0.00000 -0.00012 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00013 0.00022 0.00006 -0.00015 0.00005 0.00010 0.00007 -0.00008 -0.00005 -0.00001 -0.00009 -0.00001 -0.00007 -0.00004 0.00003 0.00000 -0.00004 0.00000 -0.00001 -0.00005 -0.00004 -0.00005 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00013 -0.00020 -0.00017 -0.00033 -0.00021 0.00018 -0.00009 0.00013 -0.00005 -0.00012 -0.00006 -0.00002 -0.00007 -0.00005 0.00016 -0.00004 0.00003 -0.00001 -0.00008 0.00001 0.00010 0.00000 -0.00001 -0.00005 -0.00008 -0.00002 0.00013 0.00008 -0.00008 -0.00007 -0.00006 -0.00003 0.00000 0.00020 -0.00006 0.00008 -0.00004 -0.00023 -0.00001 0.00009 0.00010 0.00007 -0.00004 -0.00004 -0.00002 0.00008 -0.00007 -0.00004 0.00002 0.00002 0.00002 -0.00006 0.00008 -0.00027 -0.00020 -0.00008 0.00075 0.00077 0.00073 0.00025 0.00045 -0.00006 -0.00006 -0.00002 -0.00074 -0.00074 -0.00070 -0.00009 -0.00022 -0.00018 0.00066 0.00052 0.00057 -0.00045 -0.00052 -0.00046 -0.00113 -0.00120 -0.00114 0.00003 -0.00001 0.00003 0.00000 -0.00004 0.00000 -0.00017 -0.00021 -0.00017 0.00038 0.00026 0.00032 0.00037 0.00026 0.00032 0.00048 0.00036 0.00042 0.00119 0.00120 0.00101 0.00115 0.00116 0.00097 0.00119 0.00120 0.00101 -0.00022 -0.00015 -0.00001 0.00006 0.00009 0.00004 0.00002 -0.00003 0.00003 -0.00001 0.00009 -0.00001 -0.00004 0.00001 0.00005 0.00004 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00004 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00007 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00007 -0.00007 -0.00009 0.00000 -0.00008 0.00004 0.00010 0.00004 0.00008 0.00003 -0.00003 0.00000 -0.00007 0.00000 -0.00010 0.00003 -0.00005 0.00009 0.00003 0.00000 0.00000 0.00002 0.00002 0.00010 -0.00010 -0.00004 -0.00003 0.00009 -0.00002 0.00005 -0.00007 -0.00001 -0.00008 -0.00002 0.00008 0.00005 -0.00009 0.00005 0.00003 -0.00004 0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00006 -0.00004 0.00017 0.00004 0.00006 0.00003 -0.00006 -0.00009 0.00056 0.00057 0.00067 -0.00006 -0.00009 0.00003 0.00004 0.00004 -0.00011 -0.00010 -0.00010 0.00006 -0.00001 0.00000 0.00019 0.00013 0.00014 0.00028 0.00022 0.00023 0.00018 0.00011 0.00012 -0.00017 -0.00008 -0.00013 -0.00020 -0.00011 -0.00016 -0.00007 0.00002 -0.00003 -0.00012 0.00000 -0.00003 -0.00004 0.00008 0.00005 -0.00008 0.00004 0.00001 0.00023 0.00027 0.00023 0.00026 0.00030 0.00026 0.00033 0.00036 0.00032 0.00008 0.00006 0.00004 0.00003 -0.00007 0.00003 -0.00005 0.00005 0.00017 0.00012 0.00032 0.00005 -0.00019 0.00006 0.00015 0.00012 -0.00011 -0.00003 -0.00001 -0.00009 -0.00001 -0.00006 -0.00008 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00006 -0.00004 -0.00006 0.00010 0.00000 -0.00002 0.00000 -0.00002 -0.00015 -0.00020 -0.00016 -0.00040 -0.00028 0.00009 -0.00008 0.00005 -0.00001 -0.00002 -0.00002 0.00006 -0.00004 -0.00009 0.00016 -0.00011 0.00003 -0.00011 -0.00005 -0.00004 0.00019 0.00002 -0.00001 -0.00005 -0.00006 0.00001 0.00023 -0.00002 -0.00012 -0.00010 0.00003 -0.00004 0.00005 0.00013 -0.00007 0.00000 -0.00006 -0.00015 0.00004 0.00001 0.00015 0.00010 -0.00007 -0.00003 -0.00002 0.00013 -0.00010 -0.00005 0.00008 -0.00002 0.00019 -0.00003 0.00014 -0.00024 -0.00026 -0.00017 0.00132 0.00134 0.00139 0.00019 0.00036 -0.00003 -0.00002 0.00002 -0.00085 -0.00084 -0.00080 -0.00003 -0.00023 -0.00018 0.00085 0.00065 0.00070 -0.00017 -0.00030 -0.00023 -0.00095 -0.00108 -0.00101 -0.00014 -0.00009 -0.00010 -0.00019 -0.00015 -0.00016 -0.00023 -0.00019 -0.00020 0.00025 0.00026 0.00029 0.00033 0.00034 0.00037 0.00039 0.00040 0.00043 0.00142 0.00147 0.00124 0.00141 0.00146 0.00123 0.00152 0.00157 0.00134 -0.00014 -0.00009 0.00003 0.00008 0.00002 0.00008 -0.00003 0.00002 2.78192 2.78304 2.81524 2.64978 2.37228 2.81103 2.80909 2.79884 2.90540 2.11568 2.08937 2.90492 2.09072 2.11484 2.89756 2.11066 2.08871 2.10004 2.08338 2.08344 2.10021 2.08583 2.08755 2.80827 2.56645 2.06902 2.06898 2.07179 1.91151 2.02312 1.92363 1.97691 1.97205 1.91975 1.93845 1.91402 1.90458 1.90335 1.88302 1.91677 1.90131 1.94963 1.90778 1.90156 1.88621 1.92984 1.96655 1.89553 1.91157 1.88957 1.86821 1.94040 1.91562 1.84170 1.91158 1.93887 1.91466 1.93981 1.84214 1.91413 1.94080 1.91060 1.91538 1.84983 1.90843 1.89703 1.94057 1.97586 1.89077 2.14870 1.91740 2.21709 2.11446 2.03211 2.13661 2.12161 2.10030 2.06128 1.01316 -1.10448 3.11690 -1.01773 -3.12375 1.09729 3.06075 -1.12916 0.93172 -0.01255 3.12860 0.99886 -1.11147 3.09202 -3.05569 1.11717 -0.96253 -1.00191 -3.09083 1.10997 3.04996 0.96104 -1.12135 1.40179 -0.74383 -2.81045 -2.67824 1.45933 -0.60730 -1.01086 1.10913 -3.05625 1.11970 -3.04349 -0.92569 -3.11049 -0.99049 1.12731 1.01876 3.06555 -1.09834 3.10373 -1.13266 0.98663 -1.12182 0.92497 3.04427 3.12759 1.05544 -1.07778 -0.97832 -3.05048 1.09949 1.05303 -1.01912 3.13084 -3.13695 0.00303 0.00418 -3.13903 3.14055 -0.00023 0.00067 -3.14011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000014 0.005816 0.001432 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.347899e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 8 9 10 11 11 5 6 7 8 14 15 9 16 17 10 18 19 20 21 22 23 24 25 12 13 26 27 28 1.472 1.4727 1.4896 1.4022 1.2555 1.4875 1.4864 1.481 1.5375 1.1196 1.1057 1.5373 1.1064 1.1192 1.5334 1.1169 1.1053 1.1113 1.1025 1.1025 1.1114 1.1038 1.1047 1.486 1.3581 1.0949 1.0949 1.0964 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 8 10 5 5 6 4 4 4 8 8 14 4 4 4 9 9 16 4 4 4 10 10 18 1 1 1 5 5 20 1 1 1 6 6 22 2 2 2 7 7 24 2 2 3 11 11 13 12 12 27 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 9 11 6 7 7 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 3 12 12 13 26 26 27 28 28 109.5299 115.9278 110.2249 113.2912 113.0057 109.9885 111.07 109.6622 109.1249 109.0553 107.8903 109.8196 108.9393 111.7108 109.2986 108.9575 108.0704 110.5783 112.6781 108.6078 109.5136 108.263 107.0409 111.1795 109.7602 105.521 109.5123 111.09 109.7086 111.1488 105.5451 109.674 111.1965 109.462 109.7468 105.9877 109.3483 108.7002 111.1843 113.2079 108.3246 123.1058 109.8629 127.0312 121.151 116.4241 122.4248 121.5625 120.3337 118.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 9 9 9 8 8 8 11 11 11 10 10 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 2 2 3 3 11 11 26 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 8 8 8 9 9 9 10 10 10 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 5 20 21 6 22 23 7 24 25 3 12 8 14 15 8 14 15 9 16 17 9 16 17 10 18 19 10 18 19 1 20 21 1 20 21 1 20 21 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 13 26 13 26 27 28 27 58.0392 -63.2802 178.5773 -58.2982 -178.9627 62.8802 175.2924 -64.7726 53.3038 -0.73 179.2351 57.2324 -63.6813 177.1588 -175.0292 64.0571 -55.1028 -57.4034 -177.0784 63.6068 174.7009 55.026 -64.2888 80.3263 -42.6011 -161.0138 -153.3974 83.6752 -34.7374 -57.9103 63.5541 -175.1046 64.1652 -174.3704 -53.0291 -178.2044 -56.74 64.6013 58.3558 175.6283 -62.9468 177.8112 -64.9163 56.5086 -64.2983 52.9742 174.3991 179.1167 60.3882 -61.8232 -56.1346 -174.8631 62.9256 60.2474 -58.4811 179.3075 -179.726 0.1786 0.2375 -179.8579 179.9392 -0.0176 0.0404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:13,12,5,6,7,8,9,10,11,4,3,1,2/E:(3,4)(6,7)/CRV:1.3,2.3,9.3,11.1/rA:28OOO1NCCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s2s7;s2s3;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.398663 0.000000 7.562843 2.310883 0.000000 2.846264 3.684841 5.099134 0.000000 2.426001 4.190501 5.203198 1.469481 0.000000 2.426204 4.802904 6.475361 1.469452 2.407979 0.000000 4.196729 2.391952 4.222467 1.461320 2.412371 2.412429 0.000000 1.428049 5.648457 6.469346 2.451374 1.526083 2.826689 3.758831 0.000000 1.427990 6.106304 7.507763 2.451792 2.826866 1.526084 3.759154 2.351242 0.000000 5.122522 1.421567 2.728764 2.452742 2.900242 3.762697 1.520322 4.292277 4.902936 0.000000 7.443996 1.364611 1.220793 4.806845 5.117304 6.047079 3.659447 6.521190 7.257229 2.360789 0.000000 8.668301 2.300393 2.400381 5.983667 6.385170 7.077854 4.672726 7.844813 8.405496 3.628330 1.477566 0.000000 9.845629 3.552529 2.857815 7.197445 7.505943 8.354589 5.944202 8.931206 9.639298 4.777604 2.438347 1.336128 0.000000 2.709991 4.340254 5.533522 2.120063 1.097606 2.700441 2.662235 2.157714 3.255443 3.277835 5.314214 6.444733 7.585427 0.000000 3.332539 3.891893 4.442166 2.139372 1.092858 3.378024 2.722013 2.106535 3.796743 2.588349 4.568230 5.929351 6.933892 1.777861 0.000000 3.361461 4.932612 6.730776 2.116569 3.366764 1.095951 2.674105 3.808789 2.147896 4.057106 6.207150 7.127799 8.419251 3.711551 4.226046 0.000000 2.705048 4.960646 6.795711 2.117002 2.694032 1.097815 2.661091 3.249380 2.155561 4.093678 6.254351 7.163278 8.464645 2.520841 3.720487 1.775547 0.000000 4.404013 2.622272 4.629488 2.130109 2.700608 2.702993 1.098439 4.105478 4.106969 2.156704 3.919858 4.729575 6.025903 2.480996 3.116238 3.071808 2.482220 0.000000 4.803868 2.610977 4.605621 2.108183 3.369569 2.635703 1.097845 4.556512 4.057326 2.135469 3.903030 4.721408 6.015149 3.665592 3.730122 2.424029 2.969776 1.753580 0.000000 2.070723 5.885644 6.478994 2.760548 2.184021 3.259121 4.113859 1.096924 2.630639 4.470063 6.659831 8.050738 9.083934 3.081071 2.443724 4.051406 3.949229 4.696593 4.792558 0.000000 2.045842 6.243007 6.856158 3.399975 2.160273 3.807500 4.562851 1.094852 3.285803 4.930687 7.004194 8.334032 9.352864 2.459295 2.444773 4.838318 4.038817 4.769598 5.463422 1.768557 0.000000 2.046383 6.950411 8.496790 3.399932 3.807378 2.159854 4.562550 3.286151 1.094720 5.835477 8.164204 9.233625 10.501882 4.045188 4.826853 2.495519 2.458556 4.771086 4.730196 3.613253 4.082561 0.000000 2.070696 6.340827 7.548950 2.760912 3.259668 2.183408 4.114138 2.630659 1.096907 5.078196 7.405449 8.616046 9.803871 3.954485 4.036104 2.486483 3.079354 4.697914 4.303680 2.431520 3.612941 1.768472 0.000000 5.337334 2.064319 2.695769 2.708999 3.284839 4.052328 2.163139 4.439103 5.021031 1.096934 2.636287 3.978170 4.997227 3.940760 2.870961 4.222961 4.628630 3.070113 2.484057 4.343221 5.146479 6.003024 4.955444 0.000000 5.021583 2.026761 2.654832 2.763076 2.614703 4.142803 2.181858 4.004703 5.111106 1.093410 2.588828 3.927531 4.945311 2.883510 2.004964 4.674584 4.372685 2.528348 3.065925 4.269037 4.422372 6.087855 5.352996 1.786729 0.000000 8.711288 2.452802 3.336102 6.014995 6.547618 6.931393 4.599768 8.043265 8.351598 3.874346 2.217988 1.084144 2.108037 6.506921 6.261802 6.894547 6.911638 4.503505 4.504055 8.333502 8.589751 9.085388 8.641435 4.362067 4.314109 0.000000 10.753787 4.400756 3.941493 8.084068 8.442351 9.162716 6.764466 9.897178 10.504474 5.712035 3.432009 2.100518 1.084964 8.457241 7.924525 9.171691 9.210134 6.758577 6.751954 10.088017 10.328567 11.321277 10.704220 5.976455 5.923684 2.433721 0.000000 10.033008 3.994348 2.608197 7.465047 7.652284 8.729934 6.341856 9.001531 9.913326 5.012534 2.683872 2.125761 1.084314 7.812897 6.950201 8.860220 8.918737 6.526482 6.510217 9.072547 9.358328 10.839999 10.007293 5.091777 5.042084 3.086661 1.854273 0.000000 2.9021017 0.2607953 0.2459038 -9.95179 -9.93786 -9.93758 -9.92574 -9.92134 -9.92008 -9.91937 -9.91513 -1.03709 -0.95762 -0.95687 -0.86051 -0.73808 -0.71107 -0.70459 -0.64414 -0.60078 -0.58693 -0.54502 -0.51584 -0.50857 -0.47152 -0.45910 -0.45172 -0.43502 -0.42794 -0.42478 -0.40992 -0.40110 -0.39030 -0.37761 -0.36771 -0.35799 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1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13229 0.85947 0.94227 0.88003 1.18423 1.01246 1.25331 0.37372 0.17377 0.41109 1.13230 0.85932 0.94743 0.88028 1.00044 1.21180 1.24843 0.12865 0.38758 0.44283 1.13247 0.85921 0.97520 0.83580 1.30472 1.06255 1.03516 0.44323 0.22829 0.34645 1.15937 0.83088 0.83208 0.74493 0.90223 0.92089 1.20373 0.05939 0.04946 0.36055 1.17425 0.81418 0.73399 0.60060 0.91788 0.85221 0.89956 0.10169 0.09360 0.16636 1.17427 0.81417 0.73545 0.59447 0.84506 0.87390 0.94363 0.04326 0.13390 0.20439 1.17426 0.81414 0.73370 0.61203 0.81549 0.90633 0.94350 0.02954 0.12794 0.21590 1.17433 0.81414 0.74443 0.60312 0.80454 0.85211 0.96426 0.07216 0.11973 0.19619 1.17433 0.81414 0.74476 0.59701 0.92364 0.79934 0.89814 0.14113 0.08742 0.15276 1.17429 0.81413 0.74713 0.60892 0.74514 0.91493 0.97228 0.01682 0.11870 0.20329 1.17453 0.81404 0.80926 0.18228 0.86745 0.85516 0.77295 0.06123 0.07869 0.14032 1.17440 0.81408 0.76511 0.47064 0.91478 0.91600 0.79266 0.01586 0.14844 0.22735 1.17447 0.81420 0.76699 0.57757 0.94873 0.92406 0.73525 0.11628 0.20000 0.22938 0.51741 0.28330 0.52096 0.26313 0.51796 0.26283 0.51786 0.28438 0.51810 0.28666 0.51775 0.24774 0.51827 0.28382 0.51981 0.26038 0.51985 0.26126 0.51842 0.28394 0.51430 0.24334 0.52165 0.24249 0.51585 0.22689 0.51735 0.25468 0.51226 0.23395 -0.7775 1.9915 -0.5620 2.2105 -80.4149 -75.9756 -79.9203 -2.2133 6.4828 1.5525 -1.6446 2.7947 -1.1500 -2.2133 6.4828 1.5525 -150.1960 1.0602 3.3109 17.8259 41.0647 8.0501 -0.1445 -0.0899 -2.8126 0.2572 -4764.8315 -463.8283 -165.5138 49.9826 160.9183 -29.0051 11.2839 -15.2571 -0.1108 -870.3805 -891.0729 -105.3906 -12.7915 8.1877 -5.5990 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:13,12,5,6,7,8,9,10,11,4,3,1,2/E:(3,4)(6,7)/CRV:1.3,2.3,9.3,11.1/rA:28OOO1NCCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s2s7;s2s3;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.610065 0.000000 7.809574 2.337791 0.000000 2.905986 3.743763 5.165697 0.000000 2.483208 4.450399 5.568839 1.487501 0.000000 2.483039 4.846737 6.502948 1.486429 2.439445 0.000000 4.315897 2.414190 4.246512 1.481020 2.479566 2.474598 0.000000 1.472038 5.845200 6.737336 2.477955 1.537533 2.870037 3.822007 0.000000 1.472656 6.145376 7.513663 2.474308 2.867885 1.537269 3.816534 2.405202 0.000000 5.290543 1.489594 2.754339 2.478112 3.173437 3.769586 1.533364 4.457212 4.890355 0.000000 7.722864 1.402176 1.255460 4.913633 5.472833 6.124822 3.720740 6.801004 7.325521 2.451832 0.000000 8.958348 2.364382 2.455934 6.106193 6.714281 7.184611 4.760420 8.117774 8.502787 3.746694 1.486024 0.000000 10.172636 3.641103 2.949016 7.345578 7.884279 8.479421 6.053890 9.249150 9.751508 4.914459 2.478044 1.358105 0.000000 2.769922 4.759788 6.111468 2.159529 1.119584 2.742872 2.797696 2.178401 3.306523 3.723160 5.856264 6.948813 8.153237 0.000000 3.427869 4.108351 4.838882 2.131173 1.105652 3.400492 2.700480 2.167139 3.857327 2.844025 4.910184 6.215232 7.282065 1.799020 0.000000 3.430528 4.813527 6.545295 2.121567 3.395480 1.106368 2.682435 3.858150 2.170584 3.896870 6.090995 7.058818 8.351894 3.756804 4.231740 0.000000 2.767892 5.161433 7.026276 2.166274 2.751304 1.119154 2.802909 3.310011 2.175668 4.278380 6.510981 7.437852 8.769946 2.579912 3.768599 1.801304 0.000000 4.624905 2.616481 4.598350 2.171743 2.665518 2.972599 1.116916 4.145840 4.346050 2.177809 3.927183 4.771940 6.081515 2.532510 2.867134 3.343930 2.881849 0.000000 4.805370 2.627680 4.661405 2.111823 3.396498 2.538545 1.105303 4.581378 3.993578 2.152940 3.976116 4.819170 6.141634 3.671686 3.758188 2.286751 2.856029 1.786831 0.000000 2.123213 5.926577 6.524705 2.754984 2.177254 3.286205 4.104772 1.111307 2.681552 4.454927 6.751137 8.149884 9.211373 3.098309 2.477934 4.078512 4.000507 4.659802 4.815186 0.000000 2.061771 6.552368 7.313458 3.441571 2.190747 3.851059 4.656217 1.102480 3.332761 5.215188 7.435077 8.742256 9.828574 2.482553 2.548746 4.890186 4.094335 4.798551 5.505004 1.810200 0.000000 2.062637 7.009460 8.510816 3.439709 3.852167 2.191875 4.652139 3.332908 1.102504 5.843763 8.245821 9.350370 10.629435 4.095756 4.891353 2.556168 2.480764 5.097136 4.660677 3.667187 4.112882 0.000000 2.122743 6.224757 7.338726 2.745225 3.276395 2.176456 4.093379 2.677101 1.111418 4.893530 7.287369 8.537904 9.723431 3.991284 4.070507 2.479592 3.095853 4.838242 4.237088 2.471178 3.665316 1.810735 0.000000 5.452682 2.127610 2.796481 2.754576 3.644030 3.939636 2.189247 4.662271 4.889171 1.103791 2.765541 4.106012 5.157218 4.406740 3.360090 3.883580 4.674583 3.104896 2.494711 4.411405 5.518242 5.845666 4.650596 0.000000 5.285557 2.120019 2.625443 2.796469 2.954070 4.248700 2.215096 4.205004 5.181242 1.104715 2.672885 4.055223 5.079715 3.518320 2.266636 4.608230 4.722397 2.578782 3.102167 4.192380 4.781066 6.209118 5.189819 1.790388 0.000000 8.943910 2.472926 3.373526 6.093528 6.784648 7.008364 4.650700 8.243914 8.424196 3.962010 2.203438 1.094887 2.153563 6.890195 6.434138 6.827858 7.131879 4.525935 4.554298 8.389392 8.896207 9.184312 8.565581 4.437887 4.435173 0.000000 11.096032 4.508965 4.042989 8.250659 8.817101 9.313782 6.897490 10.220333 10.643160 5.871174 3.485673 2.144708 1.094860 9.012649 8.254855 9.142457 9.534418 6.843708 6.900591 10.228741 10.798919 11.479372 10.656864 6.146579 6.087166 2.518271 0.000000 10.340995 4.055880 2.669196 7.584971 8.037086 8.817623 6.420020 9.313916 9.982718 5.108537 2.700204 2.133165 1.096351 8.406828 7.327570 8.737065 9.204414 6.544560 6.614490 9.173307 9.854965 10.919692 9.864025 5.229617 5.116044 3.121368 1.879256 0.000000 2.8165479 0.2462098 0.2353228 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= 156 156 156 156 156 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5230 LenP2D= 17481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.24D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -631.277367226122 -631.350851190905 -0.073483964783 -631.400295965974 -0.049444775069 -631.058160959103 0.342135006871 -631.479202447649 -0.421041488546 -631.508939440319 -0.029736992670 -631.510632985226 -0.001693544907 -631.510684968105 -0.000051982879 -631.510696546334 -0.000011578229 -631.510721516915 -0.000024970580 -631.510721651861 -0.000000134946 -631.510721635547 0.000000016314 -631.510721706837 -0.000000071290 -631.510721711026 -0.000000004189 -631.510721711374 -0.000000000348 -631.510721711425 -0.000000000051 -631.510721711442 -0.000000000017 -631.510721711 17 6.294984435655e+02 -3.077625285875e+03 1.015712119484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 402653184 MDV= 319602219 LenX= 319602219 LenY= 319576178 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.05877501e-01 7.83501330e-01 -2.21119464e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027541238 -0.005374705 -0.017939110 -0.002858154 0.024881793 -0.008192426 0.007974054 -0.045822275 0.020383136 -0.006313207 -0.001648265 0.008348878 0.008298269 -0.010343353 0.009850645 0.003719430 -0.000758944 0.010668035 -0.008345553 0.003376698 0.006578423 -0.007513342 -0.008875573 -0.004660077 0.000293420 0.014930918 0.002874990 0.021005601 -0.010056617 0.005775385 -0.026626014 0.038504564 -0.018742820 0.007325605 0.002384358 -0.000395021 -0.020591793 -0.001784273 -0.000932995 0.000518132 0.000575689 -0.013927964 -0.007968771 -0.001514310 0.002037905 -0.003635629 0.004911596 0.003900711 0.002872001 0.004770969 -0.012873367 -0.001549214 0.001547936 -0.014192629 0.001045828 0.004212356 0.004586635 -0.004671097 -0.001564202 0.010207220 0.003338291 -0.003143230 -0.004692775 0.005341675 0.001960274 -0.003410600 -0.004006737 -0.000348602 0.010470794 0.002775492 -0.003954667 0.005113953 0.003622143 -0.008097580 -0.000206850 0.004860249 0.005841100 -0.002116179 -0.007281144 0.002548923 -0.001710197 0.000829228 -0.007160581 0.003196299 0.045822275 0.011143401 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -631.525625789024 -631.525643917027 -0.000018128003 -631.525643893281 0.000000023746 -631.525643970915 -0.000000077635 -631.525644014553 -0.000000043638 -631.525644020067 -0.000000005514 -631.525644020200 -0.000000000133 -631.525644020213 -0.000000000013 -631.525644020219 -0.000000000006 -631.525644020 9 6.285309970298e+02 -3.044006559189e+03 9.996660353268e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 402653184 MDV= 319602219 LenX= 319602219 LenY= 319576178 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= 12880 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 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 -18.809111 -18.760690 -18.759834 -14.001915 -10.030549 -9.955227 -9.941124 -9.940950 -9.931413 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13243 0.85935 0.95023 0.90159 1.13872 1.00574 1.25587 0.37698 0.20538 0.42020 1.13241 0.85926 0.95120 0.90398 0.97569 1.20346 1.23210 0.16445 0.40896 0.44648 1.13254 0.85916 0.97740 0.85294 1.30459 1.04002 1.02940 0.45593 0.25965 0.33659 1.15939 0.83092 0.82903 0.74999 0.89330 0.92847 1.18850 0.06990 0.08275 0.36858 1.17433 0.81420 0.73420 0.61032 0.90331 0.84977 0.88329 0.09784 0.11096 0.16107 1.17434 0.81421 0.73479 0.60663 0.84417 0.85365 0.93564 0.06565 0.12721 0.19410 1.17432 0.81418 0.73339 0.63084 0.80182 0.91035 0.92681 0.02792 0.13195 0.20098 1.17441 0.81415 0.74450 0.61403 0.80506 0.82462 0.95736 0.08065 0.11485 0.18877 1.17441 0.81415 0.74455 0.61179 0.90686 0.80252 0.87701 0.13718 0.10139 0.14405 1.17444 0.81410 0.75086 0.61365 0.71277 0.91766 0.94645 0.02293 0.13847 0.19007 1.17464 0.81405 0.81095 0.21730 0.85031 0.82475 0.77073 0.05807 0.08587 0.13451 1.17444 0.81414 0.76444 0.48002 0.90503 0.88890 0.80917 0.00561 0.15458 0.21357 1.17451 0.81425 0.76658 0.59438 0.93973 0.88549 0.75959 0.11534 0.19985 0.22352 0.50899 0.29496 0.51508 0.27804 0.51392 0.27283 0.50971 0.29676 0.51062 0.28894 0.51416 0.26580 0.51188 0.29291 0.51561 0.26835 0.51568 0.26921 0.51189 0.29377 0.51108 0.24596 0.51357 0.25429 0.51057 0.23813 0.51179 0.25937 0.50679 0.24551 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N C C C C C C C C C H H H H H H H H H H H H H H H -0.246484 -0.277994 -0.248219 -0.100854 -0.339286 -0.350387 -0.352565 -0.318396 -0.313906 -0.281398 0.258813 -0.209914 -0.473239 0.196046 0.206882 0.213254 0.193532 0.200444 0.220042 0.195211 0.216041 0.215101 0.194339 0.242955 0.232133 0.251301 0.228843 0.247707 0.00000 -4.50893032e-01 7.55490877e-01 -3.57210575e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1461 1.9203 -0.9079 2.4135 -81.0851 -75.6775 -79.5154 -2.8926 6.2620 2.6622 -2.3257 3.0818 -0.7561 -2.8926 6.2620 2.6622 -186.5036 -2.5774 -0.0481 18.6767 39.4972 -1.3057 5.0631 0.6194 -4.7249 3.6868 -5020.7893 -445.5641 -202.7674 49.5870 153.7489 7.4390 10.4812 10.6927 1.1131 -907.4075 -933.4948 -110.2842 0.8612 16.5485 0.6920 0 -631.525644 3.995E-9 3.074E-5 -1.729138,2.2912686,-0.5621306,-2.1505846,4.6556067,1.9793044 C01 [X(C9H15N1O3)] -0.450893 0.7554909 -0.3572106 @ 0.000025764 0.000014693 -0.000016416 -0.000065240 0.000030214 -0.000053193 -0.000009678 0.000100888 -0.000065620 -0.000004021 -0.000006734 0.000045543 0.000010901 -0.000009963 -0.000013131 0.000016516 0.000014408 -0.000011154 -0.000029376 -0.000003786 -0.000039398 -0.000048910 -0.000000510 0.000011176 -0.000024447 0.000025006 0.000009337 0.000077507 -0.000051569 0.000051867 0.000039327 -0.000133174 0.000107858 -0.000006549 0.000013693 -0.000021406 0.000009758 -0.000018658 0.000001193 0.000001711 -0.000001140 0.000011536 0.000008311 0.000001426 0.000003872 -0.000005108 0.000002939 -0.000011819 -0.000000670 -0.000007546 0.000005548 0.000009565 0.000006119 0.000004148 -0.000002065 -0.000004343 -0.000005220 0.000017312 0.000002752 0.000001142 0.000000209 -0.000001299 0.000015242 -0.000000805 0.000010824 0.000004502 0.000006845 0.000014440 -0.000011620 -0.000002678 0.000013993 -0.000007180 -0.000001834 0.000013123 -0.000006204 -0.000015797 -0.000012069 -0.000006520 -0.000000295 -0.000011564 -0.000003089 -0.000006252 -0.000002164 -0.000000993 170.10119999999995 AuxInfo=1/0/N:13,12,5,6,7,8,9,10,11,4,3,1,2/E:(3,4)(6,7)/CRV:1.3,2.3,9.3,11.1/rA:28OOO1NCCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s2s7;s2s3;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000088216 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:13,12,5,6,7,8,9,10,11,4,3,1,2/E:(3,4)(6,7)/CRV:1.3,2.3,9.3,11.1/rA:28OOO1NCCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s2s7;s2s3;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32063.inp" -scrdir="/scratch/" chk=000088216-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 000088216 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 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000135 0.000037 0.078918 0.026290 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.484834e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 784.2838873137 160 372 160 50 50 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:13,12,5,6,7,8,9,10,11,4,3,1,2/E:(3,4)(6,7)/CRV:1.3,2.3,9.3,11.1/rA:28OOO1NCCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s2s7;s2s3;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.610065 0.000000 7.809574 2.337791 0.000000 2.905985 3.743764 5.165698 0.000000 2.483208 4.450399 5.568839 1.487501 0.000000 2.483038 4.846738 6.502949 1.486430 2.439445 0.000000 4.315896 2.414191 4.246513 1.481021 2.479566 2.474598 0.000000 1.472038 5.845200 6.737336 2.477955 1.537532 2.870038 3.822006 0.000000 1.472656 6.145377 7.513664 2.474308 2.867886 1.537269 3.816534 2.405202 0.000000 5.290542 1.489594 2.754339 2.478112 3.173437 3.769586 1.533364 4.457212 4.890355 0.000000 7.722863 1.402176 1.255460 4.913633 5.472833 6.124822 3.720740 6.801004 7.325521 2.451832 0.000000 8.958347 2.364381 2.455934 6.106193 6.714281 7.184611 4.760420 8.117773 8.502787 3.746693 1.486023 0.000000 10.172636 3.641103 2.949016 7.345578 7.884279 8.479421 6.053890 9.249149 9.751509 4.914459 2.478045 1.358105 0.000000 2.769922 4.759789 6.111468 2.159529 1.119584 2.742873 2.797696 2.178401 3.306523 3.723160 5.856264 6.948812 8.153237 0.000000 3.427869 4.108352 4.838882 2.131173 1.105652 3.400493 2.700480 2.167139 3.857328 2.844025 4.910184 6.215232 7.282065 1.799020 0.000000 3.430528 4.813527 6.545295 2.121567 3.395480 1.106368 2.682435 3.858149 2.170584 3.896869 6.090995 7.058817 8.351894 3.756804 4.231740 0.000000 2.767892 5.161433 7.026276 2.166274 2.751304 1.119154 2.802909 3.310011 2.175668 4.278379 6.510981 7.437852 8.769946 2.579912 3.768599 1.801304 0.000000 4.624905 2.616481 4.598349 2.171743 2.665519 2.972600 1.116915 4.145841 4.346051 2.177808 3.927183 4.771939 6.081514 2.532510 2.867134 3.343930 2.881850 0.000000 4.805369 2.627680 4.661405 2.111823 3.396498 2.538545 1.105303 4.581377 3.993578 2.152940 3.976116 4.819170 6.141635 3.671685 3.758188 2.286751 2.856028 1.786830 0.000000 2.123213 5.926578 6.524706 2.754984 2.177255 3.286206 4.104772 1.111307 2.681552 4.454927 6.751137 8.149884 9.211374 3.098310 2.477934 4.078512 4.000507 4.659803 4.815186 0.000000 2.061771 6.552369 7.313458 3.441571 2.190747 3.851059 4.656216 1.102480 3.332761 5.215188 7.435077 8.742256 9.828574 2.482554 2.548746 4.890186 4.094336 4.798551 5.505003 1.810200 0.000000 2.062637 7.009460 8.510817 3.439709 3.852168 2.191875 4.652140 3.332908 1.102503 5.843763 8.245821 9.350370 10.629435 4.095756 4.891353 2.556168 2.480764 5.097137 4.660677 3.667187 4.112882 0.000000 2.122743 6.224757 7.338726 2.745224 3.276395 2.176456 4.093378 2.677101 1.111418 4.893529 7.287368 8.537903 9.723431 3.991285 4.070506 2.479592 3.095853 4.838241 4.237087 2.471178 3.665316 1.810736 0.000000 5.452681 2.127610 2.796481 2.754576 3.644029 3.939636 2.189247 4.662270 4.889171 1.103791 2.765541 4.106011 5.157219 4.406740 3.360089 3.883579 4.674583 3.104896 2.494711 4.411405 5.518242 5.845666 4.650595 0.000000 5.285558 2.120020 2.625443 2.796470 2.954071 4.248701 2.215096 4.205004 5.181243 1.104715 2.672885 4.055223 5.079715 3.518321 2.266636 4.608230 4.722398 2.578783 3.102167 4.192381 4.781067 6.209119 5.189819 1.790388 0.000000 8.943910 2.472926 3.373526 6.093529 6.784648 7.008364 4.650700 8.243914 8.424196 3.962010 2.203438 1.094888 2.153563 6.890195 6.434139 6.827858 7.131880 4.525935 4.554298 8.389393 8.896208 9.184313 8.565581 4.437886 4.435173 0.000000 11.096031 4.508965 4.042989 8.250659 8.817102 9.313783 6.897491 10.220333 10.643160 5.871174 3.485673 2.144709 1.094859 9.012649 8.254855 9.142457 9.534419 6.843707 6.900592 10.228741 10.798919 11.479373 10.656864 6.146579 6.087165 2.518271 0.000000 10.340995 4.055879 2.669196 7.584971 8.037086 8.817624 6.420020 9.313916 9.982718 5.108537 2.700204 2.133164 1.096352 8.406828 7.327570 8.737065 9.204414 6.544560 6.614490 9.173308 9.854965 10.919692 9.864024 5.229617 5.116043 3.121368 1.879257 0.000000 C9H15NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:13,12,5,6,7,8,9,10,11,4,3,1,2/E:(3,4)(6,7)/CRV:1.3,2.3,9.3,11.1/rA:28OOO1NCCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s2s7;s2s3;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8165477 0.2462098 0.2353228 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= 5886 NPrTT= 29721 LenC2= 5230 LenP2D= 17481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.24D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -631.302878998131 -631.366675498391 -0.063796500259 -631.392684728043 -0.026009229652 -631.151372839455 0.241311888588 -631.506520167388 -0.355147327933 -631.522949494397 -0.016429327009 -631.525294586390 -0.002345091994 -631.525398025028 -0.000103438638 -631.525414659781 -0.000016634753 -631.525418258565 -0.000003598784 -631.525640065257 -0.000221806692 -631.525640220765 -0.000000155509 -631.525640130582 0.000000090183 -631.525640263794 -0.000000133212 -631.525640269079 -0.000000005284 -631.525640269365 -0.000000000286 -631.525640269423 -0.000000000058 -631.525640269423 0.000000000000 -631.525640269 18 6.285310180964e+02 -3.044006585624e+03 9.996660399441e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 402653184 MDV= 319601951 LenX= 319601951 LenY= 319575910 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048502. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.32D-15 1.15D-09 XBig12= 2.03D+02 7.38D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.32D-15 1.15D-09 XBig12= 7.05D+01 2.13D+00. 84 vectors produced by pass 2 Test12= 6.32D-15 1.15D-09 XBig12= 2.36D-01 6.23D-02. 84 vectors produced by pass 3 Test12= 6.32D-15 1.15D-09 XBig12= 8.42D-05 1.00D-03. 48 vectors produced by pass 4 Test12= 6.32D-15 1.15D-09 XBig12= 8.44D-09 8.61D-06. 3 vectors produced by pass 5 Test12= 6.32D-15 1.15D-09 XBig12= 5.54D-13 7.64D-08. 1 vectors produced by pass 6 Test12= 6.32D-15 1.15D-09 XBig12= 1.64D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 388 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.142 4.057 101.324 -2.647 4.508 81.369 233.909 16.092 180.544 2.956 19.034 138.773 (Enter /mnt/data/applications/G09/g09/l716.exe) PT974.400S 2017-06-16T07:04:05.000+02:00 -18.80911 -18.76069 -18.75983 -14.00191 -10.03055 -9.95523 -9.94113 -9.94095 -9.93141 -9.92973 -9.92702 -9.92670 -9.92485 -1.00750 -0.93361 -0.93070 -0.84683 -0.73168 -0.70260 -0.69918 -0.63539 -0.59058 -0.58537 -0.54594 -0.50962 -0.49719 -0.46735 -0.44607 -0.44452 -0.42306 -0.41996 -0.41785 -0.40615 -0.39111 -0.39012 -0.37170 -0.36287 -0.35368 -0.35014 -0.33925 -0.32877 -0.31790 -0.31068 -0.30122 -0.26027 -0.25812 -0.25724 -0.23137 -0.20501 -0.17643 -0.09473 0.01949 0.03507 0.06060 0.07945 0.09018 0.09792 0.10193 0.11019 0.11906 0.12210 0.12784 0.13186 0.13943 0.14134 0.15065 0.16136 0.16505 0.17891 0.18752 0.19155 0.19752 0.20257 0.20441 0.20972 0.21622 0.21879 0.22999 0.24310 0.24728 0.25935 0.27454 0.28187 0.29820 0.30725 0.32127 0.32310 0.32971 0.34151 0.34558 0.36093 0.36432 0.36772 0.37525 0.38235 0.40572 0.41350 0.42005 0.44045 0.45081 0.46688 0.47113 0.48820 0.48998 0.52073 0.55337 0.56970 0.60414 0.67179 0.70754 0.72292 0.74919 0.76606 0.78913 0.82380 0.83469 0.83935 0.85273 0.87819 0.89728 0.89949 0.91114 0.91920 0.95395 0.97461 0.98578 0.99530 1.03625 1.05742 1.06579 1.09015 1.11297 1.11668 1.13210 1.13562 1.16579 1.17086 1.19366 1.20250 1.23751 1.33416 1.35699 1.47572 1.51959 1.65046 1.70448 1.74752 22.30271 22.45572 22.49341 22.51883 22.54678 22.59015 22.63074 22.64609 22.65928 31.52265 41.50508 41.52152 41.54609 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N C C C C C C C C C H H H H H H H H H H H H H H H -0.246465 -0.278001 -0.248227 -0.100827 -0.339320 -0.350410 -0.352555 -0.318404 -0.313950 -0.281432 0.258843 -0.209904 -0.473238 0.196062 0.206884 0.213263 0.193531 0.200451 0.220048 0.195210 0.216047 0.215108 0.194351 0.242959 0.232143 0.251289 0.228847 0.247697 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 O N C C C C C C C C C -0.246465 -0.278001 -0.248227 -0.100827 0.063626 0.056384 0.067944 0.092853 0.095510 0.193670 0.258843 0.041385 0.003306 0.00000 4.57728567e-01 -7.61470709e-01 -3.35099534e-01 1.64141773e+02 4.05695038e+00 1.01323796e+02 -2.64697617e+00 4.50832849e+00 8.13694603e+01 -24.8667 -0.0008 -0.0008 -0.0006 6.0679 8.7980 25.5673 28.5878 49.4385 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6914 26.7554 48.8135 77.2166 108.0527 130.6984 193.8948 203.2096 231.0566 242.6043 283.3031 321.2167 373.1823 400.7922 434.0878 468.7855 507.2073 516.2676 596.1891 650.3046 760.1358 778.8522 791.0404 806.4139 840.3991 852.4973 897.7222 944.8704 994.8012 1001.0223 1005.0910 1026.7987 1051.7614 1058.8699 1062.3362 1082.2468 1094.5491 1110.0788 1131.7970 1137.2014 1153.3373 1190.0722 1204.8895 1249.9204 1269.1163 1285.5045 1289.1000 1294.2983 1317.6745 1333.3868 1347.2933 1363.6968 1371.2561 1397.4539 1411.1141 1443.4504 1449.0687 1451.7329 1460.3169 1470.3577 1482.2472 1624.3568 1641.6918 2864.2845 2871.7427 2895.5339 2956.0637 2959.9011 3016.3150 3029.2324 3035.1520 3041.5258 3081.5052 3084.7515 3088.7770 3104.1822 3158.2094 3220.2984 4.2317 4.5693 4.3320 3.5143 2.4920 3.6329 2.9946 4.1036 2.8726 2.1404 3.8682 2.3701 2.9355 2.2354 5.1872 2.7950 1.7692 4.6156 2.0201 3.5383 3.5362 2.9003 1.3049 3.5032 1.6320 4.0281 2.3777 6.7101 1.4043 2.6675 1.0757 2.1782 2.4423 1.7339 1.6499 2.5918 3.4520 2.3374 4.0260 2.5717 1.8751 1.0665 1.3246 1.3070 1.2673 1.3064 1.3263 1.2895 1.3377 1.2550 1.2974 1.4504 1.2698 1.4467 1.2452 1.0823 1.0793 1.0964 1.0960 1.0825 1.0841 11.6240 4.5441 1.0704 1.0693 1.0696 1.0664 1.0665 1.0588 1.0897 1.0894 1.0892 1.0963 1.0980 1.1079 1.0599 1.0957 1.1158 0.0013 0.0019 0.0061 0.0123 0.0171 0.0366 0.0663 0.0998 0.0904 0.0742 0.1829 0.1441 0.2409 0.2116 0.5759 0.3619 0.2682 0.7248 0.4230 0.8816 1.2038 1.0366 0.4811 1.3422 0.6791 1.7248 1.1290 3.5296 0.8188 1.5749 0.6403 1.3531 1.5918 1.1454 1.0971 1.7885 2.4366 1.6971 3.0385 1.9595 1.4696 0.8899 1.1330 1.2031 1.2026 1.2720 1.2986 1.2728 1.3684 1.3146 1.3876 1.5892 1.4068 1.6646 1.4609 1.3286 1.3353 1.3615 1.3771 1.3789 1.4033 18.0705 7.2158 5.1738 5.1955 5.2835 5.4901 5.5051 5.6757 5.8914 5.9126 5.9367 6.1337 6.1562 6.2275 6.0172 6.4392 6.8174 0.2301 1.1284 0.3540 1.0041 3.0235 2.9171 5.0015 1.7504 4.2771 1.2035 11.8633 13.2046 14.7158 5.4480 5.1870 0.8600 0.0259 0.7297 4.6913 4.8375 11.2152 25.7276 0.4645 23.5573 0.2752 8.4648 8.5440 49.2984 37.6039 38.2734 48.3689 10.3478 23.5362 1.3885 21.5780 15.5602 58.5489 6.6981 493.0908 25.8436 3.7141 2.3467 0.9369 16.1879 4.8069 34.0509 21.8956 2.7796 6.5870 2.1374 4.2372 0.7656 1.9900 3.2722 79.8548 2.9341 0.4734 18.3998 4.4312 2.5089 12.2782 145.3699 21.1586 51.4007 82.3291 110.2383 34.7516 98.2079 12.7460 37.2093 39.4336 22.3761 40.5590 32.7277 35.7554 4.5205 4.3236 8.2312 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.07 -0.10 0.00 -0.05 0.06 -0.03 -0.08 0.14 0.00 -0.03 0.04 0.08 -0.05 -0.02 -0.05 0.01 0.04 0.00 -0.09 0.11 0.08 0.03 -0.10 -0.05 0.09 -0.03 0.00 -0.14 0.18 -0.02 -0.02 0.03 -0.01 0.10 -0.14 -0.03 0.18 -0.22 0.11 -0.09 -0.02 0.11 -0.08 -0.03 -0.10 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