Gaussian 09 GINC-KIMIK2035 CBGUSER 000211837 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 182.11189999999993 0 1 AuxInfo=1/0/N:11,14,10,13,7,12,6,8,5,9,4,3,2,1/CRV:2.2,4.2,10.3,12.1/rA:29OOO1NCCCCC3CCCC2C2HHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s4;s2s5;s1s3s4;s7;s10;s2;s12;s13;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19457.inp" -scrdir="/scratch/" chk=000211837.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211837 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 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 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 13 14 5 9 8 12 9 6 7 9 6 8 15 16 17 10 18 19 20 21 11 22 23 24 25 26 13 27 28 14 29 1.4627 1.4036 1.4457 1.4569 1.2009 1.4912 1.4834 1.4186 1.5462 1.5342 1.1091 1.108 1.1131 1.5377 1.1125 1.1173 1.1043 1.1047 1.5246 1.11 1.1071 1.0973 1.0972 1.096 1.4436 1.1109 1.1106 1.2047 1.0338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 6 6 7 1 1 1 6 6 8 4 4 4 5 5 16 4 4 4 10 10 18 2 2 2 5 5 20 1 1 3 7 7 7 11 11 22 10 10 10 24 24 25 2 2 2 13 13 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 12 7 9 9 6 8 15 8 15 15 5 16 17 16 17 17 10 18 19 18 19 19 5 20 21 20 21 21 3 4 4 11 22 23 22 23 23 24 25 26 25 26 26 13 27 28 27 28 28 110.7809 112.8608 118.9418 109.9759 119.4757 105.4736 105.6718 105.4131 113.8489 113.5837 111.9148 103.4357 113.1557 109.2794 112.0772 111.7869 107.1542 113.8189 107.7511 107.0875 110.8819 110.1289 106.8633 102.9567 109.7992 110.7483 112.4205 111.0699 109.6911 120.4848 108.98 130.385 110.8498 109.7771 110.5367 109.795 109.9368 105.824 111.7187 110.999 112.0201 107.009 107.5569 107.2777 105.0412 108.7212 109.0014 111.9208 111.8937 110.067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A51 A52 A53 A54 12 13 12 13 13 14 13 14 14 29 14 29 25 26 25 26 -1 -1 -2 -2 179.834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3255 179.93 180.1312 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 5 5 12 12 12 8 8 8 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 1 1 1 8 8 8 15 15 15 1 1 1 6 6 6 15 15 15 4 4 4 18 18 18 19 19 19 7 7 7 22 22 22 23 23 23 1 1 1 1 1 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 9 9 8 8 8 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 8 15 3 4 5 20 21 13 27 28 5 16 17 5 16 17 10 18 19 10 18 19 1 3 1 3 4 16 17 4 16 17 4 16 17 2 20 21 2 20 21 2 20 21 11 22 23 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 5.5101 -115.3803 125.9704 177.8631 1.8734 173.2018 -66.8787 54.4091 177.9234 -62.1274 57.8637 154.8405 33.343 -85.9612 11.7795 -109.7179 130.9778 -70.2582 53.1379 167.7873 69.2918 -167.3121 -52.6627 -8.929 175.6091 -151.7646 32.7735 -10.1967 112.0238 -127.6526 105.1967 -132.5828 -12.2592 -125.1421 -2.9216 117.4021 -175.5147 66.3912 -56.9465 69.2086 -48.8855 -172.2232 -61.2844 -179.3785 57.2838 178.4314 -60.099 56.2695 56.7557 178.2254 -65.4062 -61.3115 60.1581 176.5266 60.0579 179.4096 -60.6959 -61.4011 57.9506 177.8451 -177.4307 -58.079 61.8155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 156 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33235 LenC2= 5859 LenP2D= 19381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.82D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00168 0.00269 0.00323 0.00393 0.00449 0.00941 0.01073 0.01260 0.02794 0.03502 0.03663 0.03896 0.03949 0.04036 0.04804 0.04866 0.05337 0.05487 0.05515 0.05536 0.05562 0.05980 0.06128 0.06616 0.07716 0.07909 0.08080 0.08195 0.09179 0.09853 0.10272 0.10575 0.10861 0.12020 0.12700 0.13414 0.15929 0.15974 0.16014 0.16036 0.16141 0.16238 0.19412 0.21664 0.22059 0.22244 0.23210 0.23930 0.24657 0.25355 0.26553 0.28042 0.28801 0.29472 0.30092 0.31209 0.31916 0.32261 0.32326 0.32510 0.32536 0.32612 0.32746 0.32825 0.32914 0.33181 0.33217 0.33980 0.33999 0.34138 0.34841 0.36962 0.37992 0.38978 0.39190 0.41094 0.42766 0.43254 0.94262 1.03145 RFO step: Lambda=-1.05910428D-08. 1 2 3 0.00168639 0.00000158 0.00000000 0.00000094 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.82051 2.71324 2.77709 2.79064 2.35431 2.78267 2.77471 2.62378 2.93550 2.89848 2.07956 2.09281 2.08616 2.92550 2.09470 2.08889 2.10205 2.09703 2.91655 2.09099 2.09392 2.08977 2.08710 2.09108 2.77171 2.10158 2.10267 2.32784 2.03163 1.88816 1.94495 2.16594 1.96903 2.13253 1.82813 1.88096 1.87988 1.97942 1.96472 1.92371 1.77192 1.94953 1.96010 1.94804 1.93592 1.89701 1.98811 1.89996 1.86215 1.91573 1.91218 1.88233 1.84796 1.93477 1.94188 1.92660 1.91371 1.89874 2.14563 1.88799 2.24957 1.94319 1.89874 1.91760 1.92063 1.91299 1.86918 1.93757 1.93860 1.94301 1.88039 1.88161 1.87999 1.91338 1.91477 1.91616 1.92014 1.91774 1.88143 3.17035 3.13625 3.16512 3.13306 0.31847 -1.79428 2.41363 3.00351 -0.13719 3.10057 -1.09291 1.02250 3.09019 -1.08264 0.98191 -3.02300 1.18217 -0.95437 0.30484 -1.77317 2.37348 -1.20255 0.94143 2.96849 1.73597 -2.40323 -0.37617 -0.11800 3.02457 -3.07740 0.06516 -0.36298 1.71609 -2.44888 1.68342 -2.52069 -0.40249 -2.40056 -0.32149 1.79672 -3.11743 1.07070 -1.02085 1.15046 -0.94460 -3.03615 -1.07037 3.11776 1.02621 -3.12886 -1.00937 1.03172 1.01899 3.13848 -1.10362 -1.04486 1.07463 3.11572 1.04872 3.14058 -1.04762 -1.05797 1.03389 3.12888 -3.10918 -1.01732 1.07766 -0.00001 0.00003 -0.00002 0.00000 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 0.00001 -0.00003 0.00002 -0.00002 -0.00003 -0.00010 0.00002 0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00005 0.00000 0.00002 0.00001 -0.00006 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00007 0.00001 0.00015 0.00016 0.00011 -0.00002 0.00002 -0.00005 -0.00002 -0.00003 0.00003 0.00001 0.00001 0.00003 -0.00004 -0.00004 0.00003 0.00001 -0.00004 -0.00007 0.00009 -0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00003 -0.00001 0.00005 -0.00004 -0.00001 0.00001 -0.00001 -0.00003 0.00005 0.00000 -0.00003 0.00005 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00004 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00008 0.00006 0.00006 -0.00016 -0.00043 -0.00042 -0.00039 0.00001 -0.00003 0.00035 0.00030 0.00030 0.00004 0.00001 0.00001 0.00112 0.00105 0.00109 -0.00078 -0.00084 -0.00081 0.00052 0.00046 0.00042 0.00259 0.00252 0.00249 0.00054 0.00048 -0.00130 -0.00136 0.00071 0.00076 0.00070 0.00073 0.00078 0.00072 0.00063 0.00068 0.00061 0.00039 0.00041 0.00042 0.00029 0.00031 0.00032 0.00038 0.00040 0.00042 -0.00037 -0.00030 -0.00036 -0.00035 -0.00027 -0.00034 -0.00035 -0.00027 -0.00034 0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00004 0.00006 -0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00002 0.00004 -0.00002 0.00003 0.00005 -0.00002 0.00002 -0.00006 0.00002 -0.00003 -0.00006 0.00004 0.00002 0.00001 0.00005 0.00009 -0.00005 -0.00003 -0.00003 -0.00004 -0.00001 0.00003 0.00009 -0.00005 -0.00006 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00007 -0.00002 0.00003 -0.00003 -0.00002 0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00005 -0.00003 0.00001 0.00022 -0.00010 -0.00003 0.00008 0.00010 0.00012 0.00015 -0.00007 -0.00008 0.00017 0.00011 0.00019 0.00014 0.00019 0.00019 0.00026 0.00022 0.00027 0.00005 0.00000 0.00005 0.00040 0.00046 0.00043 0.00063 0.00069 0.00066 0.00002 0.00001 -0.00019 -0.00019 -0.00009 -0.00010 -0.00004 -0.00008 -0.00008 -0.00003 -0.00016 -0.00016 -0.00011 -0.00013 -0.00013 -0.00006 -0.00011 -0.00011 -0.00004 -0.00008 -0.00008 -0.00001 -0.00017 -0.00010 -0.00010 -0.00030 -0.00023 -0.00023 -0.00021 -0.00014 -0.00014 -0.00020 -0.00019 -0.00017 -0.00029 -0.00028 -0.00026 -0.00026 -0.00026 -0.00024 -0.00007 0.00007 -0.00006 0.00001 -0.00005 -0.00003 -0.00009 0.00000 0.00003 0.00001 0.00001 -0.00004 0.00003 0.00001 0.00008 -0.00001 0.00003 0.00000 -0.00006 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00005 -0.00004 0.00003 0.00013 0.00020 0.00009 0.00001 0.00007 -0.00008 0.00001 -0.00009 0.00005 -0.00001 -0.00004 0.00007 -0.00002 -0.00004 0.00008 0.00009 -0.00009 -0.00010 0.00006 -0.00006 -0.00002 0.00003 0.00010 -0.00009 -0.00003 -0.00001 0.00004 -0.00004 0.00001 -0.00001 0.00006 -0.00005 0.00008 -0.00003 -0.00005 0.00006 0.00001 -0.00002 -0.00002 -0.00004 0.00001 0.00005 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00014 -0.00004 0.00004 -0.00007 -0.00033 -0.00030 -0.00024 -0.00006 -0.00011 0.00051 0.00041 0.00049 0.00018 0.00021 0.00020 0.00138 0.00127 0.00136 -0.00074 -0.00084 -0.00075 0.00092 0.00092 0.00086 0.00321 0.00322 0.00315 0.00055 0.00050 -0.00149 -0.00155 0.00062 0.00066 0.00065 0.00065 0.00069 0.00068 0.00047 0.00052 0.00051 0.00026 0.00028 0.00036 0.00019 0.00020 0.00029 0.00031 0.00033 0.00041 -0.00054 -0.00040 -0.00046 -0.00065 -0.00051 -0.00057 -0.00056 -0.00042 -0.00048 -0.00018 -0.00016 -0.00016 -0.00030 -0.00028 -0.00028 -0.00027 -0.00025 -0.00025 2.82044 2.71331 2.77702 2.79066 2.35425 2.78264 2.77462 2.62378 2.93553 2.89849 2.07957 2.09278 2.08620 2.92551 2.09478 2.08887 2.10208 2.09704 2.91649 2.09099 2.09393 2.08978 2.08710 2.09108 2.77170 2.10159 2.10267 2.32784 2.03164 1.88821 1.94491 2.16597 1.96916 2.13273 1.82822 1.88097 1.87996 1.97935 1.96473 1.92362 1.77197 1.94951 1.96006 1.94811 1.93590 1.89697 1.98819 1.90006 1.86205 1.91563 1.91224 1.88228 1.84795 1.93481 1.94198 1.92651 1.91368 1.89873 2.14567 1.88794 2.24957 1.94318 1.89880 1.91755 1.92071 1.91297 1.86913 1.93764 1.93861 1.94298 1.88037 1.88157 1.88000 1.91343 1.91475 1.91615 1.92015 1.91771 1.88144 3.17049 3.13622 3.16515 3.13299 0.31814 -1.79458 2.41339 3.00345 -0.13730 3.10108 -1.09250 1.02299 3.09037 -1.08243 0.98211 -3.02162 1.18344 -0.95301 0.30411 -1.77401 2.37272 -1.20163 0.94235 2.96935 1.73919 -2.40002 -0.37302 -0.11744 3.02506 -3.07890 0.06361 -0.36236 1.71675 -2.44823 1.68407 -2.52000 -0.40180 -2.40009 -0.32097 1.79722 -3.11717 1.07098 -1.02049 1.15064 -0.94440 -3.03587 -1.07006 3.11809 1.02662 -3.12940 -1.00977 1.03125 1.01834 3.13797 -1.10419 -1.04541 1.07422 3.11524 1.04854 3.14042 -1.04778 -1.05827 1.03361 3.12860 -3.10946 -1.01758 1.07741 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.005868 0.001687 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.091547e-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 R29 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 13 14 5 9 8 12 9 6 7 9 6 8 15 16 17 10 18 19 20 21 11 22 23 24 25 26 13 27 28 14 29 1.4926 1.4358 1.4696 1.4767 1.2458 1.4725 1.4683 1.3884 1.5534 1.5338 1.1005 1.1075 1.1039 1.5481 1.1085 1.1054 1.1124 1.1097 1.5434 1.1065 1.1081 1.1059 1.1044 1.1066 1.4667 1.1121 1.1127 1.2318 1.0751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 8 6 6 7 1 1 1 6 6 8 4 4 4 5 5 16 4 4 4 10 10 18 2 2 2 5 5 20 1 1 3 7 7 7 11 11 22 10 10 10 24 24 25 2 2 2 13 13 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 12 7 9 9 6 8 15 8 15 15 5 16 17 16 17 17 10 18 19 18 19 19 5 20 21 20 21 21 3 4 4 11 22 23 22 23 23 24 25 26 25 26 26 13 27 28 27 28 28 108.1833 111.4372 124.0995 112.8173 122.1851 104.744 107.7711 107.7093 113.4126 112.5702 110.2203 101.5237 111.6997 112.3057 111.6144 110.9201 108.6905 113.9104 108.8598 106.6931 109.7632 109.5599 107.8498 105.8804 110.8544 111.2615 110.3863 109.6473 108.7898 122.9356 108.1737 128.8907 111.3369 108.7896 109.8704 110.0439 109.6064 107.0963 111.0147 111.0739 111.3261 107.7383 107.8081 107.7154 109.6287 109.708 109.7879 110.0159 109.8785 107.7979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 A52 A53 12 13 12 13 14 13 14 29 14 25 26 25 -1 -1 -2 181.6476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.694 181.3479 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 9 9 9 5 5 12 12 12 8 8 8 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 1 1 1 8 8 8 15 15 15 1 1 1 6 6 6 15 15 15 4 4 4 18 18 18 19 19 19 7 7 7 22 22 22 23 23 1 1 1 1 1 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 5 5 5 9 9 8 8 8 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 6 8 15 3 4 5 20 21 13 27 28 5 16 17 5 16 17 10 18 19 10 18 19 1 3 1 3 4 16 17 4 16 17 4 16 17 2 20 21 2 20 21 2 20 21 11 22 23 11 22 23 11 22 23 24 25 26 24 25 26 24 25 18.2471 -102.8047 138.2909 172.0883 -7.8602 177.6495 -62.619 58.5846 177.0548 -62.0304 56.2593 -173.2053 67.7336 -54.6813 17.4662 -101.595 135.9901 -68.901 53.94 170.0822 99.464 -137.6951 -21.5528 -6.7608 173.2948 -176.3223 3.7333 -20.7972 98.3248 -140.3108 96.4529 -144.4251 -23.0607 -137.542 -18.42 102.9444 -178.6155 61.3466 -58.4906 65.9162 -54.1217 -173.9588 -61.3276 178.6345 58.7973 -179.2706 -57.8327 59.113 58.3836 179.8215 -63.2329 -59.8658 61.572 178.5177 60.087 179.9418 -60.0243 -60.6171 59.2377 179.2716 -178.1431 -58.2883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:11,14,10,13,7,12,6,8,5,9,4,3,2,1/CRV:2.2,4.2,10.3,12.1/rA:29OOO1NCCCCC3CCCC2C2HHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s4;s2s5;s1s3s4;s7;s10;s2;s12;s13;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.605889 0.000000 2.263295 5.595988 0.000000 2.297327 4.167744 2.379598 0.000000 1.462658 2.332048 3.489916 2.384458 0.000000 2.395134 2.956019 3.561006 1.491181 1.546153 0.000000 3.638060 5.447980 3.013829 1.483372 3.751872 2.562197 0.000000 2.388599 1.445724 4.353646 3.384427 1.534182 2.581180 4.824662 0.000000 1.403567 4.485899 1.200940 1.418632 2.359262 2.383592 2.506756 3.347625 0.000000 4.141062 6.162559 3.581178 2.531233 4.274214 3.229196 1.537674 5.624235 3.182590 0.000000 5.636998 7.528630 4.777137 3.862098 5.763827 4.594198 2.521423 7.066272 4.573986 1.524585 0.000000 4.789430 1.456929 6.739676 5.448305 3.684185 4.338461 6.741691 2.418541 5.706759 7.565933 8.907301 0.000000 5.900919 2.301831 7.865946 6.290915 4.615310 5.008586 7.433900 3.627410 6.757794 8.158786 9.407178 1.443648 0.000000 6.921102 3.335963 8.874634 7.140715 5.560317 5.785788 8.161055 4.736648 7.730515 8.802633 9.963321 2.648356 1.204711 0.000000 2.057131 2.610364 4.151219 3.208210 1.109105 2.234476 4.407476 2.203173 3.098448 4.583171 6.071286 3.948758 4.706051 5.547968 0.000000 3.108455 3.485591 4.204678 2.179587 2.214935 1.107971 2.740050 3.412358 3.089871 2.910531 4.196023 4.908695 5.336061 5.939952 2.406916 0.000000 3.218011 2.660349 4.327137 2.135092 2.215186 1.113080 3.038973 2.618594 3.195302 3.959076 5.148521 3.868790 4.420179 5.149738 2.973722 1.787186 0.000000 4.390138 5.481891 4.013918 2.108147 4.195081 2.763949 1.112490 5.095464 3.399174 2.195808 2.760679 6.701048 7.235362 7.856054 4.879124 2.856813 2.855766 0.000000 4.053263 6.208449 2.786911 2.103011 4.468014 3.461950 1.117277 5.415811 2.713766 2.189794 2.787585 7.425265 8.228749 9.019991 5.214220 3.806079 3.873301 1.790832 0.000000 2.720018 2.095496 4.212960 3.260859 2.205782 2.793272 4.661695 1.104285 3.314124 5.718995 7.079663 2.734649 3.989964 5.113361 3.132898 3.806540 2.577120 4.851614 5.093040 0.000000 2.621937 2.107609 4.659865 4.196280 2.189205 3.533637 5.671058 1.104685 3.820099 6.384080 7.870708 2.651412 3.972172 5.124472 2.544625 4.303701 3.707737 6.063562 6.183576 1.806060 0.000000 3.854736 6.440214 3.065886 2.798394 4.307917 3.622020 2.179798 5.722358 2.919535 1.109980 2.168549 7.853082 8.569019 9.294022 4.529617 3.411447 4.527856 3.110761 2.525985 5.883882 6.322505 0.000000 4.150686 5.708203 4.175248 2.780284 3.971512 2.929289 2.187320 5.379686 3.523364 1.107056 2.168168 7.142040 7.595186 8.148647 4.073352 2.263527 3.683857 2.579258 3.112048 5.648388 6.156850 1.768553 0.000000 5.970922 8.139124 4.702830 4.186883 6.300963 5.187108 2.789601 7.535108 4.749888 2.183227 1.097277 9.481329 10.084297 10.708446 6.721264 4.980121 5.715118 3.111288 2.598091 7.427130 8.304990 2.535895 3.093422 0.000000 6.218000 8.171188 5.435414 4.692078 6.351386 5.290757 3.483432 7.747929 5.267261 2.174174 1.097183 9.588414 10.038592 10.548561 6.490379 4.736440 5.936636 3.779319 3.790608 7.879076 8.497847 2.503098 2.504627 1.764135 0.000000 6.171685 7.578062 5.495316 4.179160 6.081441 4.734279 2.798651 7.283435 5.148041 2.186026 1.096045 8.906007 9.275391 9.735062 6.428546 4.281334 5.076613 2.581419 3.172750 7.246547 8.185064 3.096255 2.542962 1.769437 1.766198 0.000000 4.921585 2.096590 6.974608 6.004672 3.991676 4.959097 7.384364 2.685592 6.019511 8.136404 9.548825 1.110895 2.125004 3.232196 4.103344 5.534800 4.682503 7.477890 8.031092 3.155842 2.441158 8.290118 7.716577 10.107674 10.182759 9.647973 0.000000 5.001608 2.099956 6.707468 5.460539 4.058241 4.556071 6.731666 2.656022 5.750651 7.745661 9.037241 1.110626 2.124463 3.231944 4.574512 5.287827 3.935592 6.632569 7.293502 2.501020 2.962191 8.069897 7.456166 9.512570 9.814264 9.002028 1.820508 0.000000 7.841056 4.296866 9.778482 7.946956 6.443711 6.560339 8.872387 5.721102 8.615119 9.447674 10.532278 3.682103 2.238455 1.033754 6.367452 6.595476 5.904853 8.493540 9.770254 6.103451 6.130376 9.994700 8.733721 11.323676 11.077426 10.231656 4.224254 4.224235 0.000000 1.2928461 0.2755902 0.2373719 -9.98124 -9.97499 -9.95746 -9.94832 -9.94046 -9.92017 -9.90920 -9.90229 -9.88836 -1.02498 -0.96496 -0.95165 -0.86022 -0.74170 -0.72048 -0.70284 -0.65731 -0.63751 -0.61186 -0.56839 -0.55193 -0.51448 -0.49891 -0.47907 -0.45863 -0.45192 -0.44747 -0.43706 -0.41932 -0.41503 -0.40736 -0.38558 -0.37593 -0.36714 -0.36162 -0.34774 -0.33942 -0.32879 -0.31535 -0.30563 -0.29480 -0.29166 -0.26199 -0.25529 -0.24451 -0.23239 -0.22453 -0.20692 -0.02442 -0.00100 0.00595 0.03264 0.07114 0.07296 0.07925 0.08786 0.09999 0.10379 0.11003 0.11543 0.11779 0.12620 0.12799 0.14278 0.14946 0.15221 0.16121 0.16856 0.17563 0.17835 0.18379 0.18697 0.19880 0.20253 0.21224 0.22231 0.22950 0.23508 0.24718 0.25469 0.25896 0.26383 0.27052 0.27237 0.28262 0.28645 0.30427 0.31106 0.31896 0.32134 0.33314 0.34847 0.34991 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-0.04815 -0.06323 0.06958 -0.15191 0.02603 0.01908 -0.00699 0.07209 0.09446 -0.04963 0.08646 -0.00121 -0.10546 -0.00194 -0.00378 -0.00641 -0.00253 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13239 0.85927 0.95214 0.89598 1.06242 1.19160 1.17372 0.24060 0.38839 0.34629 1.13239 0.85935 0.94553 0.90979 0.99640 1.28548 1.13778 0.20179 0.41711 0.37794 1.13244 0.85924 0.97405 0.82226 1.15197 1.20593 1.06019 0.33060 0.37278 0.29104 1.15928 0.83101 0.82763 0.70926 0.96066 1.03344 1.05735 0.13592 0.21940 0.24563 1.17444 0.81396 0.75056 0.56202 0.84762 0.85944 0.84447 0.00538 0.10923 0.09634 1.17431 0.81423 0.73415 0.64347 0.82787 0.92715 0.88552 0.08268 0.16884 0.14652 1.17436 0.81426 0.73517 0.63416 0.79257 0.89937 0.93063 0.07400 0.14614 0.15550 1.17441 0.81410 0.75246 0.60641 0.85003 0.91408 0.83388 0.06837 0.19457 0.10433 1.17446 0.81425 0.79907 0.14208 0.81972 0.83396 0.84780 0.09694 0.15895 0.10982 1.17427 0.81431 0.72720 0.59325 0.87444 0.90230 0.89216 0.07673 0.16196 0.13124 1.17421 0.81437 0.72496 0.68028 0.88421 0.91289 0.92605 0.14733 0.19861 0.22376 1.17434 0.81423 0.74815 0.63168 0.75423 0.95313 0.92384 0.04270 0.16333 0.12525 1.17452 0.81389 0.76227 0.23444 0.83553 0.83397 0.89583 0.13215 0.10044 0.00921 1.17451 0.81403 0.74592 0.51590 0.81508 0.85295 0.91658 0.21542 0.22099 0.19034 0.51311 0.23251 0.51445 0.25880 0.50914 0.23365 0.51186 0.27697 0.50601 0.25503 0.51544 0.26985 0.51554 0.26069 0.51107 0.25536 0.51538 0.28942 0.51316 0.26545 0.51322 0.26083 0.51430 0.27496 0.50894 0.26909 0.50939 0.27487 0.51723 0.19441 -1.7973 2.9019 -2.7323 4.3723 -75.8340 -87.0905 -89.6415 6.6604 -12.2746 5.8983 8.3547 -2.9018 -5.4528 6.6604 -12.2746 5.8983 -89.0750 -33.4196 -103.9075 -40.5946 11.0747 -48.2130 -67.8492 11.0890 -43.7648 28.3403 -4657.2900 -619.7568 -754.0803 166.4191 -189.2113 191.0610 195.0470 -223.5786 206.0663 -877.0260 -884.6801 -223.2167 30.2838 -55.7365 43.2400 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:11,14,10,13,7,12,6,8,5,9,4,3,2,1/CRV:2.2,4.2,10.3,12.1/rA:29OOO1NCCCCC3CCCC2C2HHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s4;s2s5;s1s3s4;s7;s10;s2;s12;s13;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.708664 0.000000 2.357691 5.599623 0.000000 2.287534 4.059349 2.377384 0.000000 1.492552 2.397032 3.562590 2.344205 0.000000 2.412653 2.983994 3.593552 1.472523 1.553399 0.000000 3.693851 5.202362 2.966193 1.468316 3.776476 2.597805 0.000000 2.444942 1.469571 4.319874 3.249059 1.533810 2.580521 4.554312 0.000000 1.435787 4.453452 1.245845 1.388445 2.372061 2.383654 2.501111 3.267929 0.000000 4.549571 6.173892 3.838223 2.528876 4.600065 3.283507 1.548109 5.664260 3.459741 0.000000 5.989808 7.453599 4.926786 3.878573 6.064783 4.698666 2.552907 7.001881 4.777983 1.543370 0.000000 4.875264 1.476745 6.642223 5.269020 3.744096 4.355433 6.314075 2.434488 5.598987 7.419421 8.598524 0.000000 6.095079 2.405672 7.882845 6.239895 4.799138 5.156123 7.155424 3.719810 6.773787 8.119973 9.223120 1.466724 0.000000 7.208953 3.501308 8.993594 7.208397 5.846030 6.051896 8.025035 4.891329 7.855166 8.882281 9.913243 2.698138 1.231838 0.000000 2.106646 2.651186 4.340478 3.229617 1.100455 2.221772 4.623879 2.174937 3.204987 5.196253 6.710495 4.021735 4.917938 5.876221 0.000000 3.009161 3.661595 4.148162 2.144934 2.215162 1.107470 2.984466 3.465205 3.014058 3.120881 4.572267 5.101121 5.721476 6.489113 2.406136 0.000000 3.294605 2.586170 4.400798 2.149653 2.203723 1.103950 2.907794 2.629079 3.235104 3.698537 4.914485 3.810750 4.432420 5.248842 2.860429 1.796877 0.000000 4.343019 5.046318 3.857695 2.106393 4.132040 2.848749 1.108466 4.628439 3.299955 2.187655 2.784808 6.010162 6.718369 7.506509 5.022701 3.336658 2.718344 0.000000 3.948043 5.881227 2.546434 2.076120 4.369433 3.459866 1.105391 5.036130 2.562253 2.182743 2.792354 6.894252 7.857187 8.793179 5.285134 3.947209 3.824441 1.789341 0.000000 2.708414 2.135614 4.002716 3.041503 2.185995 2.796647 4.155502 1.112356 3.098008 5.471515 6.669675 2.727841 4.052610 5.231663 3.099019 3.853857 2.701946 4.115828 4.484728 0.000000 2.672268 2.138646 4.660086 4.082413 2.174532 3.529693 5.450251 1.109703 3.763585 6.557505 7.930112 2.700618 4.068974 5.266379 2.504395 4.326657 3.715269 5.622606 5.814578 1.806642 0.000000 4.356170 6.572775 3.484121 2.765870 4.675639 3.600833 2.173586 5.904994 3.292691 1.106504 2.185627 7.888996 8.686871 9.509407 5.165770 3.332462 4.276912 3.092951 2.513391 5.806218 6.673121 0.000000 4.713355 5.843716 4.532865 2.793067 4.452084 3.017402 2.188725 5.566991 3.894640 1.108053 2.181162 7.139767 7.682497 8.344137 4.888016 2.566363 3.332280 2.546148 3.099539 5.537828 6.510319 1.781293 0.000000 6.192185 7.979374 4.727738 4.185364 6.490371 5.259743 2.815396 7.365265 4.852322 2.197503 1.105858 9.070387 9.811081 10.575202 7.220284 5.281522 5.538464 3.145453 2.600758 6.920560 8.227576 2.543973 3.106980 0.000000 6.710497 8.219850 5.713343 4.712688 6.769429 5.393426 3.518882 7.825721 5.571278 2.197185 1.104446 9.428192 9.985253 10.617994 7.290601 5.062712 5.658610 3.802061 3.805694 7.593197 8.745687 2.535340 2.523393 1.785202 0.000000 6.444696 7.381073 5.542837 4.197750 6.326157 4.873848 2.819936 7.088366 5.275245 2.201961 1.106552 8.415276 8.922400 9.529519 7.021342 4.833802 4.838019 2.595898 3.163222 6.685900 8.087874 3.113138 2.550430 1.787697 1.785502 0.000000 5.037741 2.127255 6.930153 5.863103 4.074296 5.000065 7.032953 2.707520 5.954915 8.158300 9.409006 1.112107 2.122424 3.244349 4.215747 5.733647 4.643325 6.846907 7.537198 3.129420 2.497544 8.518026 7.922180 9.831308 10.239267 9.308891 0.000000 5.027188 2.128704 6.467561 5.191543 4.075455 4.535763 6.092292 2.662896 5.532192 7.341651 8.403592 1.112683 2.121129 3.241994 4.604412 5.427936 3.916347 5.688481 6.555039 2.477912 3.010384 7.878921 7.189161 8.781879 9.312879 8.155164 1.797584 0.000000 8.205386 4.512465 9.983432 8.108407 6.806552 6.913938 8.850680 5.931657 8.827952 9.622351 10.591341 3.773190 2.306909 1.075094 6.780346 7.258333 6.072382 8.279794 9.661320 6.276197 6.320883 10.289028 9.014124 11.305548 11.246192 10.147750 4.274268 4.272117 0.000000 1.0966872 0.2818237 0.2370240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33235 LenC2= 5854 LenP2D= 19341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.95D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -669.243762757163 -669.202540928808 0.041221828354 -669.436102442607 -0.233561513799 -669.436278197791 -0.000175755184 -669.508890255598 -0.072612057807 -669.531135365060 -0.022245109462 -669.531507749181 -0.000372384121 -669.531585488165 -0.000077738983 -669.531605890605 -0.000020402440 -669.531723456908 -0.000117566304 -669.531723018285 0.000000438623 -669.531723764608 -0.000000746323 -669.531723787628 -0.000000023020 -669.531723813010 -0.000000025382 -669.531723814559 -0.000000001550 -669.531723814656 -0.000000000097 -669.531723814673 -0.000000000016 -669.531723814670 0.000000000002 -669.531723815 18 6.668823152098e+02 -3.321093687009e+03 1.105893619230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.07121514e-01 1.14168625e+00 -1.07497447e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 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 1 1 -0.002585341 -0.012012356 0.001904076 0.003594418 0.001195623 -0.008817768 0.051438283 -0.020577948 0.042989565 -0.001334727 -0.014558629 -0.011338452 -0.005662541 -0.005251297 0.004873800 0.000651195 0.015571646 0.001460190 -0.002434127 0.004969884 0.013935737 0.001845608 -0.001567899 -0.010422581 -0.033502670 0.032479396 -0.032648347 -0.002718894 -0.006513337 -0.000049116 0.006049960 -0.000715265 -0.003422732 0.006380167 -0.004157881 0.004286784 0.006139800 -0.015483088 0.031995662 -0.008644842 0.009329339 -0.014694465 -0.004844510 0.007778844 0.001194404 0.002089436 -0.001906947 0.001902055 -0.000264724 -0.006067921 -0.002089202 0.000815228 -0.003651437 0.000558644 -0.003104707 -0.000918685 -0.006233124 0.004782925 0.000007722 0.005163628 0.001340101 -0.003959296 0.002399687 -0.000713738 0.002263444 0.001615432 -0.000787335 0.001566374 -0.000664673 0.002389164 0.000233102 0.005229124 0.002662986 -0.002475972 -0.003767520 -0.001785819 0.006264136 -0.002101390 -0.003641640 0.001933724 0.002343221 -0.004588191 -0.000050079 0.001521371 -0.013565466 0.016274800 -0.027124010 0.051438283 0.012174783 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -669.547975072789 -669.547997177233 -0.000022104444 -669.547997162315 0.000000014918 -669.547997257181 -0.000000094866 -669.547997271947 -0.000000014766 -669.547997275589 -0.000000003642 -669.547997275824 -0.000000000236 -669.547997275845 -0.000000000021 -669.547997275867 -0.000000000022 -669.547997276 9 6.663011727586e+02 -3.303716214354e+03 1.097522670589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797895 -18.786671 -18.742273 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0.480235 0.490457 0.515566 0.544590 0.550811 0.577040 0.605902 0.659138 0.701774 0.718022 0.761137 0.783538 0.793490 0.818455 0.823276 0.829134 0.845204 0.854533 0.862202 0.879544 0.898954 0.907369 0.919576 0.934008 0.949283 0.989735 1.002077 1.010651 1.018510 1.038569 1.060319 1.077767 1.089332 1.104953 1.128573 1.131155 1.169206 1.191909 1.200614 1.205185 1.245837 1.291489 1.343925 1.377146 1.470330 1.636357 1.711794 1.744601 22.342869 22.377742 22.466131 22.492549 22.553090 22.579086 22.599334 22.620732 22.646774 22.738600 31.476126 41.504850 41.509193 41.553848 29.116313 29.118041 29.117570 22.046158 15.958386 15.959466 15.958149 15.957976 15.957471 15.958832 15.952093 15.956226 15.958542 15.957773 2.306238 2.468007 2.698113 2.099554 1.652260 1.493070 1.768733 1.647751 1.641447 1.675632 1.601899 1.455536 1.623271 1.340332 1.272107 1.290654 1.390561 1.299886 1.206845 1.519616 1.294326 1.180172 1.252907 1.458819 1.761453 1.609397 1.605026 1.338859 1.382475 1.200476 2.018934 2.113006 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57.393413 57.410666 57.413003 57.387701 57.388632 57.395802 57.379814 57.374931 57.439323 80.074492 105.848019 105.847709 105.842208 6.663011727586D+02 PT2211.500S 2017-11-19T04:03:10.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O 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 H H -0.242789 -0.263556 -0.200504 -0.179604 -0.063460 -0.404733 -0.356167 -0.312641 0.202952 -0.347849 -0.686675 -0.330870 0.207734 -0.461715 0.254376 0.226753 0.257215 0.211171 0.238961 0.214710 0.223763 0.233565 0.195200 0.221394 0.225950 0.210742 0.221972 0.215741 0.288361 0.00000 -9.98670 -9.97776 -9.96198 -9.95272 -9.94042 -9.92908 -9.92033 -9.90380 -9.89204 -1.00769 -0.95546 -0.93228 -0.86563 -0.73863 -0.71994 -0.70345 -0.65814 -0.63906 -0.61870 -0.56636 -0.54980 -0.51573 -0.49591 -0.47717 -0.46056 -0.45131 -0.44963 -0.43288 -0.42615 -0.41543 -0.40183 -0.38544 -0.37073 -0.36412 -0.35801 -0.34981 -0.34501 -0.32643 -0.31246 -0.30654 -0.29726 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41.50919 41.55385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79789 -18.78667 -18.74227 -14.03925 -10.03702 -9.98670 -9.97776 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5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13247 0.85921 0.95633 0.91193 1.04448 1.18979 1.15941 0.25573 0.39837 0.35180 1.13243 0.85932 0.94785 0.92098 1.06608 1.23042 1.10063 0.26447 0.38128 0.37233 1.13252 0.85918 0.97654 0.84470 1.12754 1.17874 1.07640 0.34151 0.41128 0.29667 1.15914 0.83119 0.81860 0.67298 1.02172 1.06616 1.00838 0.20235 0.24498 0.15532 1.17446 0.81395 0.74801 0.57656 0.85247 0.88723 0.80306 0.01445 0.13675 0.07861 1.17430 0.81425 0.73477 0.63856 0.82451 0.94612 0.87499 0.08111 0.19386 0.11123 1.17433 0.81428 0.73495 0.62658 0.82004 0.86426 0.95006 0.07039 0.12964 0.15079 1.17442 0.81413 0.74922 0.60758 0.86142 0.90856 0.81762 0.08981 0.16230 0.09930 1.17452 0.81431 0.79718 0.14357 0.81290 0.80478 0.85356 0.09722 0.17085 0.09841 1.17430 0.81431 0.72720 0.59962 0.86449 0.90130 0.89030 0.07965 0.15916 0.14244 1.17425 0.81440 0.72427 0.68649 0.88620 0.89436 0.92344 0.16408 0.17721 0.22886 1.17436 0.81425 0.74525 0.63568 0.80876 0.90548 0.90027 0.07656 0.13194 0.12266 1.17455 0.81396 0.76203 0.26825 0.83513 0.82177 0.87909 0.11471 0.12240 0.02061 1.17455 0.81411 0.74462 0.55229 0.82899 0.83514 0.87996 0.21395 0.22295 0.18366 0.51551 0.22967 0.51487 0.24860 0.50977 0.23338 0.51355 0.27835 0.50863 0.24793 0.51183 0.28048 0.51282 0.26068 0.51211 0.26257 0.51491 0.28529 0.50996 0.27102 0.51034 0.26595 0.51029 0.28229 0.50800 0.26604 0.50816 0.27284 0.49767 0.22478 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O 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 H H -0.259532 -0.275801 -0.245094 -0.180833 -0.085556 -0.393693 -0.335318 -0.284352 0.232708 -0.352773 -0.673560 -0.315196 0.187505 -0.450208 0.254820 0.236533 0.256850 0.208103 0.243434 0.207691 0.226493 0.225319 0.199801 0.219019 0.223709 0.207427 0.225957 0.218998 0.277549 0.00000 -7.40595733e-01 1.28064083e+00 -1.20681100e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8824 3.2551 -3.0674 4.8526 -77.5500 -86.5836 -91.9325 4.5869 -12.5537 7.5238 7.8054 -1.2282 -6.5771 4.5869 -12.5537 7.5238 -96.1990 -23.2303 -111.2334 -42.8488 21.9336 -54.7830 -71.4245 18.9003 -45.7722 30.8949 -4471.5738 -805.3233 -809.3262 149.2691 -166.7423 213.1488 237.4450 -238.8349 257.0601 -868.2039 -860.7649 -258.7068 23.0213 -43.3658 57.9903 0 -669.5479973 5.033E-9 1.373E-5 5.8030884,-0.9131655,-4.8899229,3.4102784,-9.3333553,5.5937487 C01 [X(C10H15N1O3)] -0.7405957 1.2806408 -1.206811 @ -0.000040340 -0.000000489 -0.000005374 0.000018073 -0.000016007 0.000010559 -0.000016765 0.000015444 -0.000024932 0.000024093 0.000001995 -0.000008980 0.000031015 -0.000016432 0.000019371 -0.000012153 -0.000003610 -0.000010084 -0.000013908 -0.000010117 0.000004093 -0.000037473 0.000013047 -0.000023574 0.000050686 0.000009867 0.000052744 0.000023299 0.000008740 0.000001155 -0.000017677 -0.000005654 -0.000005930 -0.000000031 -0.000003943 -0.000003697 0.000001224 -0.000004766 -0.000003163 -0.000001985 -0.000010528 0.000000041 -0.000006523 0.000001110 0.000002142 0.000002865 0.000001282 0.000008968 -0.000001649 0.000002078 0.000001413 -0.000002966 0.000013988 -0.000001905 -0.000006711 0.000006500 -0.000004307 0.000007566 0.000004500 0.000003334 0.000008951 -0.000004361 0.000008116 -0.000000283 0.000002488 -0.000001083 -0.000003992 -0.000001252 0.000000278 0.000002321 0.000010923 -0.000000054 0.000001956 -0.000000130 0.000001392 -0.000002703 0.000002764 -0.000004358 0.000000229 -0.000005872 0.000001256 -0.000002401 0.000001431 -0.000006841 -0.000004717 -0.000012998 -0.000010581 182.11189999999993 AuxInfo=1/0/N:11,14,10,13,7,12,6,8,5,9,4,3,2,1/CRV:2.2,4.2,10.3,12.1/rA:29OOO1NCCCCC3CCCC2C2HHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s4;s2s5;s1s3s4;s7;s10;s2;s12;s13;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000211837 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:11,14,10,13,7,12,6,8,5,9,4,3,2,1/CRV:2.2,4.2,10.3,12.1/rA:29OOO1NCCCCC3CCCC2C2HHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s4;s2s5;s1s3s4;s7;s10;s2;s12;s13;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29303.inp" -scrdir="/scratch/" chk=000211837-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211837 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 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 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000059 0.105968 0.032072 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.445211e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 870.3443739410 170 396 170 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:11,14,10,13,7,12,6,8,5,9,4,3,2,1/CRV:2.2,4.2,10.3,12.1/rA:29OOO1NCCCCC3CCCC2C2HHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s4;s2s5;s1s3s4;s7;s10;s2;s12;s13;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.708663 0.000000 2.357691 5.599624 0.000000 2.287533 4.059348 2.377384 0.000000 1.492551 2.397033 3.562590 2.344205 0.000000 2.412652 2.983994 3.593552 1.472523 1.553399 0.000000 3.693851 5.202362 2.966194 1.468316 3.776476 2.597804 0.000000 2.444942 1.469570 4.319875 3.249058 1.533811 2.580521 4.554312 0.000000 1.435788 4.453452 1.245845 1.388445 2.372060 2.383654 2.501111 3.267929 0.000000 4.549570 6.173891 3.838222 2.528876 4.600064 3.283507 1.548109 5.664260 3.459740 0.000000 5.989807 7.453598 4.926786 3.878574 6.064783 4.698666 2.552907 7.001880 4.777983 1.543371 0.000000 4.875264 1.476746 6.642223 5.269020 3.744096 4.355433 6.314075 2.434488 5.598987 7.419421 8.598525 0.000000 6.095078 2.405673 7.882845 6.239894 4.799138 5.156123 7.155423 3.719809 6.773787 8.119972 9.223119 1.466724 0.000000 7.208952 3.501308 8.993594 7.208397 5.846031 6.051897 8.025034 4.891329 7.855166 8.882281 9.913243 2.698138 1.231838 0.000000 2.106646 2.651186 4.340478 3.229617 1.100455 2.221773 4.623879 2.174938 3.204987 5.196252 6.710495 4.021736 4.917938 5.876222 0.000000 3.009160 3.661595 4.148162 2.144935 2.215162 1.107470 2.984466 3.465205 3.014058 3.120881 4.572267 5.101122 5.721476 6.489113 2.406137 0.000000 3.294605 2.586170 4.400798 2.149653 2.203724 1.103950 2.907793 2.629079 3.235104 3.698536 4.914485 3.810751 4.432420 5.248842 2.860429 1.796876 0.000000 4.343019 5.046318 3.857695 2.106393 4.132040 2.848749 1.108466 4.628438 3.299955 2.187655 2.784808 6.010163 6.718368 7.506509 5.022701 3.336658 2.718344 0.000000 3.948043 5.881227 2.546434 2.076120 4.369433 3.459866 1.105391 5.036131 2.562253 2.182743 2.792354 6.894253 7.857187 8.793179 5.285135 3.947209 3.824441 1.789342 0.000000 2.708414 2.135615 4.002717 3.041502 2.185995 2.796647 4.155501 1.112356 3.098008 5.471515 6.669675 2.727842 4.052610 5.231663 3.099020 3.853858 2.701946 4.115828 4.484728 0.000000 2.672267 2.138645 4.660086 4.082413 2.174532 3.529693 5.450250 1.109703 3.763585 6.557504 7.930112 2.700618 4.068974 5.266379 2.504395 4.326657 3.715269 5.622606 5.814578 1.806643 0.000000 4.356170 6.572774 3.484121 2.765870 4.675638 3.600833 2.173586 5.904994 3.292691 1.106504 2.185627 7.888996 8.686870 9.509407 5.165770 3.332461 4.276911 3.092952 2.513391 5.806218 6.673121 0.000000 4.713354 5.843716 4.532865 2.793067 4.452083 3.017402 2.188725 5.566991 3.894640 1.108053 2.181163 7.139767 7.682497 8.344137 4.888016 2.566362 3.332280 2.546148 3.099540 5.537828 6.510318 1.781292 0.000000 6.192185 7.979374 4.727738 4.185365 6.490371 5.259743 2.815397 7.365265 4.852322 2.197504 1.105858 9.070387 9.811082 10.575202 7.220285 5.281522 5.538464 3.145454 2.600759 6.920560 8.227576 2.543973 3.106980 0.000000 6.710497 8.219850 5.713343 4.712688 6.769429 5.393426 3.518882 7.825720 5.571278 2.197185 1.104447 9.428192 9.985252 10.617993 7.290601 5.062712 5.658609 3.802061 3.805694 7.593197 8.745687 2.535340 2.523393 1.785202 0.000000 6.444696 7.381073 5.542838 4.197751 6.326157 4.873848 2.819936 7.088366 5.275245 2.201962 1.106551 8.415277 8.922399 9.529519 7.021343 4.833802 4.838018 2.595899 3.163222 6.685900 8.087874 3.113138 2.550431 1.787697 1.785502 0.000000 5.037741 2.127255 6.930153 5.863103 4.074296 5.000065 7.032953 2.707520 5.954915 8.158299 9.409006 1.112107 2.122425 3.244349 4.215748 5.733648 4.643326 6.846908 7.537199 3.129420 2.497544 8.518026 7.922180 9.831309 10.239267 9.308891 0.000000 5.027187 2.128705 6.467562 5.191543 4.075456 4.535763 6.092292 2.662896 5.532192 7.341651 8.403592 1.112683 2.121129 3.241994 4.604413 5.427937 3.916348 5.688481 6.555040 2.477912 3.010385 7.878922 7.189162 8.781880 9.312879 8.155164 1.797584 0.000000 8.205385 4.512466 9.983433 8.108406 6.806552 6.913938 8.850680 5.931657 8.827952 9.622351 10.591341 3.773190 2.306909 1.075095 6.780346 7.258333 6.072382 8.279794 9.661320 6.276197 6.320884 10.289028 9.014124 11.305549 11.246192 10.147750 4.274268 4.272117 0.000000 C10H15NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:11,14,10,13,7,12,6,8,5,9,4,3,2,1/CRV:2.2,4.2,10.3,12.1/rA:29OOO1NCCCCC3CCCC2C2HHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s4;s2s5;s1s3s4;s7;s10;s2;s12;s13;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0966873 0.2818237 0.2370240 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33235 LenC2= 5854 LenP2D= 19341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.95D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -669.268440125329 -669.171715773552 0.096724351777 -669.440259177086 -0.268543403534 -669.444462872147 -0.004203695062 -669.503906040165 -0.059443168018 -669.547569621053 -0.043663580887 -669.547856161457 -0.000286540404 -669.547990187850 -0.000134026393 -669.548037161249 -0.000046973399 -669.548042039476 -0.000004878227 -669.548071778979 -0.000029739503 -669.548071691268 0.000000087711 -669.548071965034 -0.000000273765 -669.548072018575 -0.000000053541 -669.548072042284 -0.000000023708 -669.548072042464 -0.000000000181 -669.548072042505 -0.000000000040 -669.548072042500 0.000000000005 -669.548072042 18 6.663008765916e+02 -3.303715725700e+03 1.097522403125e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 939524096 MDV= 833776085 LenX= 833776085 LenY= 833746744 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108149006. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.89D-15 1.11D-09 XBig12= 1.45D+02 5.58D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.89D-15 1.11D-09 XBig12= 6.50D+01 1.88D+00. 87 vectors produced by pass 2 Test12= 6.89D-15 1.11D-09 XBig12= 5.13D-01 1.01D-01. 87 vectors produced by pass 3 Test12= 6.89D-15 1.11D-09 XBig12= 1.74D-04 1.55D-03. 51 vectors produced by pass 4 Test12= 6.89D-15 1.11D-09 XBig12= 1.53D-08 1.91D-05. 5 vectors produced by pass 5 Test12= 6.89D-15 1.11D-09 XBig12= 7.43D-13 1.40D-07. 1 vectors produced by pass 6 Test12= 6.89D-15 1.11D-09 XBig12= 2.81D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 405 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.316 15.986 124.041 9.929 6.785 88.527 213.468 52.337 222.270 29.598 21.626 148.804 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1246.900S 2017-11-19T04:12:08.000+01:00 -18.79791 -18.78668 -18.74227 -14.03924 -10.03703 -9.98670 -9.97777 -9.96198 -9.95272 -9.94043 -9.92908 -9.92033 -9.90382 -9.89205 -1.00769 -0.95546 -0.93228 -0.86563 -0.73863 -0.71995 -0.70345 -0.65814 -0.63906 -0.61870 -0.56636 -0.54981 -0.51573 -0.49591 -0.47718 -0.46056 -0.45132 -0.44963 -0.43288 -0.42615 -0.41543 -0.40183 -0.38545 -0.37073 -0.36412 -0.35801 -0.34981 -0.34501 -0.32644 -0.31246 -0.30654 -0.29726 -0.29610 -0.26116 -0.25451 -0.24452 -0.22876 -0.22624 -0.20921 -0.03458 -0.00375 -0.00215 0.02712 0.06642 0.06983 0.07620 0.08912 0.09274 0.09632 0.10060 0.10840 0.11326 0.12390 0.12459 0.13975 0.14272 0.15232 0.15809 0.16728 0.17132 0.17550 0.17742 0.17996 0.19348 0.19585 0.20449 0.21215 0.22431 0.22736 0.24282 0.24676 0.25249 0.25711 0.26534 0.27112 0.27558 0.29080 0.29448 0.30343 0.31223 0.31610 0.33541 0.34027 0.34565 0.35814 0.37818 0.38484 0.38926 0.39969 0.40966 0.41590 0.42556 0.42719 0.43996 0.48021 0.49043 0.51554 0.54458 0.55080 0.57702 0.60589 0.65912 0.70177 0.71801 0.76113 0.78352 0.79351 0.81844 0.82328 0.82914 0.84520 0.85453 0.86219 0.87952 0.89895 0.90736 0.91957 0.93400 0.94928 0.98974 1.00208 1.01065 1.01850 1.03857 1.06032 1.07777 1.08935 1.10495 1.12858 1.13116 1.16923 1.19191 1.20062 1.20519 1.24585 1.29150 1.34392 1.37714 1.47033 1.63637 1.71179 1.74458 22.34287 22.37774 22.46613 22.49253 22.55309 22.57908 22.59932 22.62073 22.64675 22.73860 31.47613 41.50484 41.50918 41.55384 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O 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 H H -0.259440 -0.275783 -0.245090 -0.180602 -0.085630 -0.393671 -0.335404 -0.284483 0.232485 -0.352895 -0.673662 -0.315125 0.187511 -0.450211 0.254848 0.236541 0.256802 0.208133 0.243475 0.207725 0.226536 0.225368 0.199848 0.219058 0.223728 0.207470 0.225948 0.218977 0.277542 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N C C C C C C C C C C -0.259440 -0.275783 -0.245090 -0.180602 0.169218 0.099671 0.116205 0.149779 0.232485 0.072321 -0.023405 0.129800 0.187511 -0.172669 0.00000 1.01313494e+00 1.61815838e+00 2.33938973e-03 1.50315556e+02 1.59861963e+01 1.24041170e+02 9.92874059e+00 6.78513105e+00 8.85270886e+01 -5.5306 -1.1653 -0.0005 0.0005 0.0006 11.5194 23.5135 37.9807 48.0982 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4476 37.8711 48.0736 68.4468 78.8761 88.2107 98.4299 129.5977 140.3464 223.0659 228.5988 266.9654 280.1135 301.9686 316.7955 326.6355 370.2199 445.2976 502.6659 547.5677 636.2852 653.8442 681.1775 681.6669 709.5503 746.9598 770.7090 854.0431 871.1591 884.8187 915.7275 925.2714 962.9155 974.3340 983.7466 995.3298 1038.0907 1049.3190 1072.9141 1106.1356 1111.6074 1122.4251 1170.8443 1201.6680 1206.9727 1214.1852 1253.2175 1265.8147 1273.7926 1301.5108 1312.9244 1325.8953 1350.8155 1364.9189 1390.6735 1395.7439 1398.7605 1457.7022 1463.3953 1474.5482 1478.8063 1481.1032 1486.8756 1501.5950 1715.8899 2154.7359 2925.0972 2942.4512 2968.8724 2976.1829 2978.5699 2981.9204 2986.9048 3006.3867 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