Gaussian 09 GINC-KIMIK2062 CBGUSER 000078029 EM64L-G09RevD.01 13-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 226.18759999999986 1 1 AuxInfo=1/0/N:14,8,16,15,13,12,11,10,9,6,7,5,2,3,4,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28SOO1O1NC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s5;s1s5;s5;s6;s7;s9s10;s6;s9;s8;s12;s13s15;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23494.inp" -scrdir="/scratch/" chk=000078029.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 000078029 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 5 5 5 6 6 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 16 2 3 4 7 28 6 7 8 9 12 10 14 17 18 11 13 11 19 20 15 21 16 22 23 24 25 16 26 27 1.6296 1.4493 1.4488 1.7671 0.9861 1.3961 1.3813 1.4629 1.4146 1.4013 1.3888 1.5158 1.0919 1.0894 1.4003 1.4036 1.3903 1.0851 1.0879 1.3941 1.0829 1.3968 1.0879 1.0928 1.0944 1.0958 1.3939 1.0864 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 6 6 7 5 5 9 1 1 5 5 5 5 14 14 17 6 6 11 7 7 11 9 9 10 6 6 15 9 9 16 8 8 8 23 23 24 12 12 16 13 13 15 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 3 4 7 4 7 7 28 7 8 8 9 12 12 5 10 10 14 17 18 17 18 18 11 13 13 11 19 19 10 20 20 15 21 21 16 22 22 23 24 25 24 25 25 16 26 26 15 27 27 107.5505 108.6707 104.5139 121.5136 107.2017 106.1495 115.4919 119.6279 121.5701 118.8018 119.97 119.7438 120.2862 122.649 116.0823 121.2686 109.4417 110.8969 110.4044 112.1535 111.6825 102.1053 119.0948 118.7799 122.1252 119.6153 122.7642 117.6202 120.4233 120.5603 119.0164 120.0269 123.8911 116.065 120.538 120.5819 118.8802 114.0913 110.517 109.849 109.2675 105.788 106.9973 120.1106 120.0131 119.8753 120.2584 119.8402 119.9013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3 4 7 2 2 3 3 4 4 7 7 8 8 6 6 8 8 6 6 6 7 7 7 5 5 12 12 5 5 9 9 1 1 5 5 5 5 5 17 17 17 18 18 18 6 6 13 13 6 6 11 11 7 7 19 19 6 6 21 21 9 9 22 22 12 12 26 26 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 2 2 2 7 7 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 28 28 28 5 10 5 10 5 10 9 12 9 12 1 10 1 10 14 17 18 14 17 18 11 13 11 13 15 21 15 21 11 19 11 19 23 24 25 23 24 25 23 24 25 10 20 10 20 16 22 16 22 9 20 9 20 16 26 16 26 15 27 15 27 13 27 13 27 -51.869 174.8527 61.8514 70.073 -110.005 -175.9597 3.9624 -44.713 135.2091 -0.0322 179.9907 -179.8846 0.1383 179.919 0.0009 -0.2244 179.8575 -90.0082 34.2422 146.6704 90.1382 -145.6114 -33.1832 0.0366 -179.9294 -179.9864 0.0476 179.9559 1.5195 -0.0212 -178.4576 -179.8976 0.2844 0.0256 -179.7924 -35.8936 -159.4855 82.6793 -159.406 77.0021 -40.8331 86.6688 -36.9231 -154.7582 -0.0101 179.9611 179.9547 -0.074 -0.0361 179.9508 179.9989 -0.0141 -0.0207 -179.9924 179.8066 -0.1651 -0.0174 -179.6513 178.5377 -1.0961 -0.0018 179.919 -179.9889 -0.0682 0.029 -179.8917 179.6634 -0.2573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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= 7750 NPrTT= 39152 LenC2= 7146 LenP2D= 23821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.93D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00298 0.00799 0.01201 0.01563 0.01870 0.02018 0.02066 0.02082 0.02089 0.02096 0.02112 0.02149 0.02154 0.02164 0.02178 0.02247 0.02297 0.02589 0.05075 0.05359 0.05435 0.05953 0.09739 0.11020 0.12007 0.13433 0.13470 0.15204 0.15367 0.15942 0.15999 0.16002 0.16006 0.16026 0.16070 0.16182 0.16632 0.18270 0.21571 0.21930 0.22459 0.22756 0.23165 0.23759 0.24800 0.25146 0.26086 0.27022 0.31508 0.31742 0.34307 0.34341 0.34556 0.34867 0.35056 0.35099 0.35178 0.35244 0.35341 0.35420 0.35889 0.36789 0.38404 0.41434 0.42362 0.43829 0.45088 0.45661 0.45853 0.46304 0.47254 0.47400 0.48653 0.50278 0.64513 0.74179 0.95617 RFO step: Lambda=-1.76766030D-06. 1 2 3 0.00175435 0.00000293 0.00000000 0.00000253 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.48205 3.03941 3.04252 3.67257 1.89519 2.67930 2.56843 2.87471 2.74457 2.69173 2.64805 2.90728 2.08131 2.07734 2.69036 2.70818 2.64654 2.06654 2.06865 2.64577 2.06069 2.63332 2.06887 2.08205 2.08619 2.08400 2.70187 2.06814 2.06644 1.94749 1.92705 1.59956 2.12024 1.84897 1.94851 1.92317 2.07613 2.07837 2.12854 2.07231 2.12494 2.08590 2.12985 1.97892 2.17420 1.95979 1.85672 1.87963 1.96553 1.93752 1.85882 2.08534 2.08071 2.11713 2.06133 2.07978 2.14207 2.09681 2.09225 2.09412 2.08596 2.12375 2.07345 2.10254 2.07254 2.10810 1.93611 1.88826 1.97051 1.87499 1.90645 1.88430 2.12088 2.07825 2.08405 2.09036 2.10322 2.08961 1.08684 -1.32662 2.96948 1.20736 -1.95590 -3.10339 0.01654 -0.76057 2.35935 0.02422 -3.12541 -3.13499 -0.00144 3.09636 -0.02107 -0.02708 3.13867 -1.41415 0.74344 2.73074 1.70927 -2.41632 -0.42902 -0.01343 3.12936 3.13602 -0.00438 -3.12845 0.02177 0.00505 -3.12791 -3.11359 0.02631 0.00569 -3.13759 -1.13824 3.09252 1.00826 3.04944 0.99701 -1.08725 0.96695 -1.08547 3.11345 -0.00165 3.14003 3.13872 -0.00279 0.00071 -3.13960 -3.13966 0.00321 0.00590 -3.13579 -3.13394 0.00756 -0.00211 -3.14139 3.13110 -0.00817 0.00226 -3.13989 -3.14064 0.00039 -0.00160 3.14054 3.13767 -0.00337 -0.00013 -0.00021 -0.00027 0.00021 0.00001 -0.00005 0.00022 -0.00004 0.00017 0.00000 0.00007 0.00018 0.00006 0.00000 -0.00002 0.00006 -0.00004 0.00005 0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00009 0.00002 0.00000 -0.00021 -0.00006 0.00049 0.00015 -0.00011 -0.00018 0.00016 -0.00002 -0.00025 0.00027 0.00002 0.00000 -0.00002 0.00020 -0.00013 -0.00007 0.00004 0.00002 -0.00010 -0.00008 0.00012 -0.00001 0.00001 0.00000 0.00000 0.00009 -0.00014 0.00005 -0.00002 -0.00001 0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00005 0.00005 0.00000 -0.00002 -0.00008 0.00003 0.00004 0.00005 0.00005 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00004 0.00004 0.00008 0.00008 0.00000 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00005 0.00004 0.00008 0.00002 -0.00003 0.00006 0.00000 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00022 0.00000 -0.00005 -0.00004 0.00001 0.00000 -0.00012 0.00000 -0.00007 -0.00007 -0.00001 -0.00001 0.00000 0.00004 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00003 0.00002 0.00004 -0.00001 -0.00001 0.00005 -0.00003 -0.00003 0.00000 0.00000 -0.00033 0.00022 0.00006 0.00012 0.00008 -0.00017 -0.00079 0.00000 -0.00002 0.00002 -0.00001 -0.00009 0.00010 -0.00013 0.00004 0.00009 0.00008 -0.00015 0.00009 -0.00006 0.00009 -0.00006 0.00000 -0.00004 0.00005 -0.00010 0.00015 -0.00005 0.00003 0.00000 -0.00003 -0.00005 0.00002 0.00003 -0.00001 0.00006 -0.00005 0.00011 0.00004 0.00004 -0.00002 0.00000 -0.00017 -0.00002 -0.00001 0.00003 0.00002 -0.00005 0.00003 0.00245 0.00239 0.00250 -0.00051 -0.00044 -0.00083 -0.00076 -0.00074 -0.00067 -0.00030 -0.00035 -0.00027 -0.00031 0.00036 0.00029 0.00033 0.00025 0.00066 0.00054 0.00044 0.00070 0.00057 0.00047 0.00014 0.00010 0.00019 0.00015 -0.00012 -0.00013 -0.00017 -0.00018 -0.00015 0.00021 -0.00009 0.00028 -0.00120 -0.00126 -0.00110 -0.00102 -0.00108 -0.00092 -0.00096 -0.00103 -0.00086 0.00005 -0.00024 0.00009 -0.00019 -0.00001 -0.00006 -0.00005 -0.00010 -0.00008 0.00021 -0.00047 -0.00018 0.00006 0.00005 0.00006 0.00006 -0.00010 -0.00005 -0.00006 -0.00001 0.00008 0.00003 0.00009 0.00004 -0.00105 -0.00039 -0.00027 0.00079 0.00003 -0.00007 0.00019 -0.00021 0.00033 -0.00004 0.00006 0.00031 0.00014 0.00006 -0.00004 0.00008 -0.00006 0.00011 0.00001 -0.00007 0.00007 -0.00004 0.00002 0.00003 -0.00009 0.00001 0.00010 0.00003 -0.00001 -0.00053 -0.00005 0.00147 0.00036 -0.00052 -0.00049 0.00095 0.00002 -0.00034 0.00032 -0.00001 0.00008 -0.00007 0.00025 -0.00011 -0.00012 0.00008 0.00016 -0.00074 -0.00038 0.00076 0.00007 0.00003 0.00000 -0.00003 0.00020 -0.00063 0.00043 -0.00010 -0.00007 0.00016 -0.00002 -0.00015 0.00017 0.00001 -0.00025 0.00023 -0.00001 -0.00021 -0.00044 0.00019 0.00017 0.00033 0.00014 -0.00017 0.00003 -0.00008 0.00011 -0.00003 0.00381 0.00386 0.00378 0.00037 0.00094 0.00021 0.00078 -0.00013 0.00044 -0.00059 -0.00074 -0.00072 -0.00088 0.00150 0.00086 0.00165 0.00101 0.00033 0.00001 -0.00017 0.00018 -0.00013 -0.00032 -0.00018 -0.00023 -0.00003 -0.00008 0.00021 0.00024 0.00005 0.00008 -0.00091 -0.00036 -0.00031 0.00023 0.00385 0.00375 0.00375 0.00386 0.00375 0.00375 0.00349 0.00339 0.00339 0.00073 0.00014 0.00078 0.00019 0.00003 0.00014 -0.00002 0.00009 -0.00050 0.00009 -0.00107 -0.00048 0.00002 -0.00001 -0.00001 -0.00004 0.00004 -0.00001 -0.00006 -0.00011 -0.00007 -0.00002 -0.00004 0.00001 -0.00083 -0.00039 -0.00032 0.00075 0.00004 -0.00007 0.00007 -0.00021 0.00025 -0.00011 0.00005 0.00030 0.00014 0.00010 -0.00001 0.00005 -0.00005 0.00009 0.00001 -0.00004 0.00010 -0.00001 0.00002 0.00001 -0.00005 -0.00002 0.00007 0.00002 0.00000 -0.00086 0.00017 0.00152 0.00048 -0.00045 -0.00065 0.00016 0.00002 -0.00035 0.00033 -0.00002 -0.00001 0.00004 0.00012 -0.00007 -0.00003 0.00016 0.00001 -0.00065 -0.00044 0.00085 0.00001 0.00003 -0.00004 0.00002 0.00010 -0.00048 0.00038 -0.00007 -0.00006 0.00013 -0.00007 -0.00013 0.00020 0.00000 -0.00019 0.00018 0.00010 -0.00017 -0.00041 0.00017 0.00017 0.00015 0.00013 -0.00018 0.00006 -0.00005 0.00006 -0.00001 0.00626 0.00625 0.00628 -0.00014 0.00050 -0.00062 0.00002 -0.00087 -0.00023 -0.00089 -0.00109 -0.00099 -0.00119 0.00186 0.00115 0.00198 0.00127 0.00099 0.00055 0.00027 0.00088 0.00044 0.00016 -0.00004 -0.00013 0.00015 0.00006 0.00009 0.00011 -0.00011 -0.00010 -0.00107 -0.00015 -0.00040 0.00051 0.00265 0.00248 0.00265 0.00283 0.00267 0.00284 0.00253 0.00236 0.00253 0.00078 -0.00010 0.00087 0.00000 0.00002 0.00008 -0.00007 -0.00001 -0.00058 0.00030 -0.00153 -0.00066 0.00008 0.00004 0.00006 0.00002 -0.00006 -0.00006 -0.00012 -0.00012 0.00001 0.00001 0.00004 0.00004 3.48122 3.03903 3.04220 3.67332 1.89523 2.67923 2.56850 2.87450 2.74482 2.69161 2.64809 2.90758 2.08145 2.07743 2.69035 2.70824 2.64649 2.06663 2.06866 2.64573 2.06078 2.63332 2.06888 2.08206 2.08614 2.08398 2.70194 2.06817 2.06643 1.94663 1.92722 1.60108 2.12072 1.84853 1.94785 1.92333 2.07615 2.07802 2.12887 2.07229 2.12493 2.08594 2.12997 1.97885 2.17416 1.95995 1.85673 1.87898 1.96509 1.93837 1.85883 2.08537 2.08067 2.11714 2.06144 2.07931 2.14244 2.09674 2.09219 2.09425 2.08589 2.12362 2.07364 2.10254 2.07236 2.10828 1.93621 1.88809 1.97010 1.87516 1.90663 1.88446 2.12101 2.07807 2.08410 2.09031 2.10328 2.08960 1.09310 -1.32037 2.97576 1.20722 -1.95540 -3.10401 0.01655 -0.76145 2.35912 0.02333 -3.12650 -3.13599 -0.00263 3.09823 -0.01993 -0.02510 3.13993 -1.41316 0.74399 2.73101 1.71015 -2.41588 -0.42886 -0.01347 3.12923 3.13617 -0.00431 -3.12836 0.02188 0.00493 -3.12801 -3.11466 0.02616 0.00528 -3.13708 -1.13559 3.09501 1.01091 3.05227 0.99968 -1.08442 0.96948 -1.08311 3.11598 -0.00087 3.13994 3.13959 -0.00279 0.00073 -3.13952 -3.13973 0.00320 0.00531 -3.13549 -3.13548 0.00690 -0.00203 -3.14134 3.13116 -0.00815 0.00220 -3.13995 -3.14076 0.00027 -0.00159 3.14055 3.13771 -0.00333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000494 0.000085 0.007775 0.001754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.948700e-06 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 1 1 2 5 5 5 6 6 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 16 2 3 4 7 28 6 7 8 9 12 10 14 17 18 11 13 11 19 20 15 21 16 22 23 24 25 16 26 27 1.8426 1.6084 1.61 1.9434 1.0029 1.4178 1.3592 1.5212 1.4524 1.4244 1.4013 1.5385 1.1014 1.0993 1.4237 1.4331 1.4005 1.0936 1.0947 1.4001 1.0905 1.3935 1.0948 1.1018 1.104 1.1028 1.4298 1.0944 1.0935 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 6 6 7 5 5 9 1 1 5 5 5 5 14 14 17 6 6 11 7 7 11 9 9 10 6 6 15 9 9 16 8 8 8 23 23 24 12 12 16 13 13 15 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 3 4 7 4 7 7 28 7 8 8 9 12 12 5 10 10 14 17 18 17 18 18 11 13 13 11 19 19 10 20 20 15 21 21 16 22 22 23 24 25 24 25 25 16 26 26 15 27 27 111.5829 110.4118 91.648 121.4807 105.9383 111.6412 110.1898 118.9536 119.082 121.9564 118.7349 121.7501 119.5135 122.0315 113.3835 124.5722 112.2878 106.3822 107.6946 112.6165 111.0118 106.5023 119.4814 119.216 121.3026 118.1057 119.1629 122.7313 120.1385 119.8771 119.9844 119.5165 121.682 118.7998 120.4669 118.7479 120.7851 110.931 108.1891 112.9017 107.4289 109.2318 107.9627 121.5176 119.0751 119.4072 119.7689 120.5055 119.7256 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3 4 7 2 2 3 3 4 4 7 7 8 8 6 6 8 8 6 6 6 7 7 7 5 5 12 12 5 5 9 9 1 1 5 5 5 5 5 17 17 17 18 18 18 6 6 13 13 6 6 11 11 7 7 19 19 6 6 21 21 9 9 22 22 12 12 26 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 2 2 2 7 7 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 28 28 28 5 10 5 10 5 10 9 12 9 12 1 10 1 10 14 17 18 14 17 18 11 13 11 13 15 21 15 21 11 19 11 19 23 24 25 23 24 25 23 24 25 10 20 10 20 16 22 16 22 9 20 9 20 16 26 16 26 15 27 15 27 13 27 13 62.2715 -76.0096 170.1386 69.1769 -112.0647 -177.8109 0.9476 -43.5776 135.1808 1.3876 -179.0727 -179.6219 -0.0822 177.4086 -1.2074 -1.5516 179.8324 -81.0248 42.5961 156.4601 97.9341 -138.445 -24.581 -0.7694 179.2994 179.6804 -0.2508 -179.247 1.2475 0.2892 -179.2163 -178.3958 1.5074 0.3259 -179.7709 -65.2161 177.1886 57.769 174.72 57.1247 -62.2949 55.4022 -62.193 178.3873 -0.0946 179.9105 179.8352 -0.1596 0.0405 -179.8859 -179.8895 0.1841 0.3378 -179.6674 -179.5617 0.4331 -0.1208 -179.9882 179.399 -0.4684 0.1296 -179.9024 -179.9456 0.0225 -0.0918 179.9399 179.7751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.18759999999986 AuxInfo=1/0/N:14,8,16,15,13,12,11,10,9,6,7,5,2,3,4,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28SOO1O1NC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s5;s1s5;s5;s6;s7;s9s10;s6;s9;s8;s12;s13s15;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629562 0.000000 1.449344 2.486052 0.000000 1.448759 2.503182 2.528751 0.000000 2.768502 3.334882 3.889919 3.080247 0.000000 4.055548 4.596434 4.990578 4.420013 1.396062 0.000000 1.767130 2.687301 2.595807 2.577952 1.381330 2.400782 0.000000 3.046458 3.281763 4.438337 2.830025 1.462905 2.495504 2.448528 0.000000 4.550797 5.222670 5.121932 5.177337 2.433768 1.414616 2.785720 3.786695 0.000000 2.685041 3.626756 2.811165 3.699778 2.414172 2.792466 1.388777 3.738311 2.421906 0.000000 3.994400 4.809519 4.195347 4.870063 2.792961 2.426616 2.402096 4.255341 1.400312 1.390326 0.000000 5.186908 5.561967 6.266371 5.317333 2.419472 1.401320 3.679670 2.857336 2.442189 4.193760 3.711514 0.000000 5.954346 6.574520 6.485119 6.539291 3.704477 2.425485 4.188878 4.920957 1.403568 3.718476 2.453813 2.797144 0.000000 3.588360 4.233209 4.903528 2.779858 2.431825 3.277074 3.232464 1.515768 4.503844 4.453918 4.971362 3.462574 5.556404 0.000000 6.444898 6.839952 7.410083 6.644960 3.693875 2.421202 4.821962 4.251288 2.812373 5.043051 4.212369 1.394062 2.419987 4.756764 0.000000 6.767145 7.273690 7.503099 7.167398 4.190633 2.794599 5.024319 5.105651 2.431736 4.853254 3.724907 2.415822 1.396796 5.659668 1.393937 0.000000 4.016390 3.945440 5.402825 3.868425 2.114694 2.668827 3.299011 1.091927 4.049621 4.476737 4.771076 2.542741 4.978831 2.176719 3.863984 4.904754 0.000000 2.593815 2.423343 4.030901 2.440576 2.106653 3.333164 2.594232 1.089351 4.497271 3.957043 4.728901 3.825776 5.719180 2.168953 5.208570 6.010940 1.696432 0.000000 2.834443 3.808986 2.383627 3.987938 3.410810 3.877089 2.176536 4.624070 3.387824 1.085122 2.123526 5.278405 4.574988 5.273797 6.094751 5.804156 5.426617 4.677190 0.000000 4.825139 5.648017 4.755638 5.775943 3.880704 3.420245 3.382678 5.342808 2.166460 2.141004 1.087907 4.603200 2.711553 6.021265 4.870710 4.101633 5.843134 5.789923 2.421121 0.000000 5.346465 5.591359 6.581946 5.253467 2.716061 2.197468 4.091016 2.555985 3.447678 4.877274 4.619097 1.082939 3.877955 3.032397 2.107807 3.368449 1.964320 3.519019 5.952039 5.577116 0.000000 6.578600 7.246320 6.906089 7.272476 4.597413 3.420034 4.849848 5.900156 2.169622 4.096702 2.713184 3.884816 1.087902 6.524591 3.397024 2.145325 6.018685 6.643553 4.764715 2.515844 4.965021 0.000000 3.258319 4.290696 4.382412 2.355611 2.581647 3.461930 2.995223 2.200905 4.444344 4.073271 4.683997 3.936348 5.557385 1.092781 5.161029 5.856594 3.088802 2.737241 4.775679 5.664215 3.755387 6.422771 0.000000 3.988053 4.428457 5.329535 2.927859 3.361033 4.299587 4.041916 2.158276 5.561021 5.343158 5.983159 4.385201 6.621945 1.094424 5.676162 6.669521 2.635961 2.390553 6.081380 7.038612 3.778512 7.602441 1.783597 0.000000 4.566623 5.222342 5.836764 3.832532 2.870955 3.261302 3.905705 2.150854 4.501576 4.976718 5.218813 3.061165 5.326957 1.095767 4.191870 5.199671 2.407451 3.036423 5.887549 6.236839 2.520909 6.329779 1.745414 1.760570 0.000000 7.338872 7.656458 8.382005 7.425194 4.570424 3.406181 5.787622 4.877623 3.898711 6.102392 5.298710 2.153748 3.402917 5.272162 1.086358 2.152170 4.317855 5.838272 7.163068 5.941416 2.413571 4.288478 5.792158 6.082261 4.559197 0.000000 7.837070 8.335541 8.527548 8.243719 5.276887 3.880857 6.085543 6.163797 3.413547 5.822314 4.604363 3.399180 2.154286 6.671996 2.152367 1.086260 5.903552 7.076169 6.720333 4.799852 4.253307 2.462757 6.868785 7.667644 6.133210 2.476581 0.000000 2.238557 0.986127 2.718103 3.383611 3.643634 4.729144 2.918288 3.844605 5.168694 3.561218 4.662025 5.748207 6.463412 4.972854 6.927088 7.234294 4.383212 3.084006 3.650435 5.396309 5.897307 7.048299 5.047429 5.271780 5.889565 7.778394 8.258942 0.000000 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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0.50652 0.21768 0.51408 0.25772 0.51254 0.20565 0.51277 0.20486 0.46333 0.11410 6.9485 0.7727 2.6486 7.4762 -79.2651 -76.1990 -95.4563 -0.6218 -7.5905 -0.0143 4.3750 7.4412 -11.8162 -0.6218 -7.5905 -0.0143 237.8789 8.9349 13.3567 53.5214 3.3102 24.3244 3.5344 8.0084 -0.1238 -15.8702 -3149.8988 -987.2633 -256.4253 4.7379 -46.9530 52.7223 -25.3428 -33.0187 15.3465 -731.9307 -635.1414 -240.1545 11.0293 -6.9545 -23.2051 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 0 226.18759999999986 AuxInfo=1/0/N:14,8,16,15,13,12,11,10,9,6,7,5,2,3,4,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28SOO1O1NC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s5;s1s5;s5;s6;s7;s9s10;s6;s9;s8;s12;s13s15;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.842621 0.000000 1.608388 2.857009 0.000000 1.610032 2.838450 2.807795 0.000000 2.902797 3.254997 4.114367 3.418188 0.000000 4.219124 4.517926 5.226145 4.773541 1.417824 0.000000 1.943441 2.716282 2.842637 2.945688 1.359156 2.392341 0.000000 3.215189 3.244269 4.741227 3.148286 1.521232 2.533986 2.519940 0.000000 4.714414 5.167394 5.314551 5.544856 2.469722 1.452362 2.775464 3.863805 0.000000 2.811093 3.652704 2.952849 4.024119 2.443845 2.842114 1.401285 3.838499 2.447531 0.000000 4.139564 4.796014 4.338967 5.220773 2.834692 2.484231 2.402919 4.355914 1.423677 1.400488 0.000000 5.383410 5.497686 6.543923 5.687612 2.482856 1.424400 3.707373 2.909180 2.485259 4.266343 3.780778 0.000000 6.147363 6.532687 6.692826 6.936416 3.774735 2.488982 4.208344 5.022854 1.433110 3.765311 2.490130 2.853595 0.000000 3.916458 4.416440 5.400566 3.244501 2.540914 3.288927 3.432907 1.538468 4.587730 4.673009 5.140930 3.391404 5.626895 0.000000 6.633382 6.760058 7.659708 7.015868 3.749232 2.440124 4.832045 4.309207 2.830031 5.091333 4.253573 1.400083 2.442233 4.687242 0.000000 6.968449 7.216261 7.734337 7.567543 4.266646 2.849349 5.044923 5.202560 2.453729 4.901243 3.759665 2.469288 1.393495 5.671663 1.429767 0.000000 4.130513 3.755925 5.631206 4.175892 2.114779 2.660777 3.283116 1.101381 4.060982 4.486526 4.786870 2.598698 5.026897 2.209787 3.927813 4.978782 0.000000 2.643889 2.379521 4.234008 2.568485 2.130517 3.389081 2.619021 1.099279 4.576064 4.006732 4.802919 3.930791 5.838970 2.188172 5.322280 6.146454 1.763315 0.000000 2.829827 3.806947 2.356836 4.172010 3.408977 3.934054 2.157070 4.676516 3.457313 1.093567 2.193958 5.358426 4.678473 5.471513 6.169426 5.897027 5.395409 4.652938 0.000000 4.974865 5.658539 4.877644 6.126654 3.929330 3.478808 3.401613 5.450533 2.185835 2.166120 1.094685 4.666903 2.727498 6.202328 4.900963 4.114823 5.859991 5.873674 2.539032 0.000000 5.514082 5.502450 6.852276 5.576539 2.757315 2.202181 4.106064 2.566617 3.487438 4.936858 4.680713 1.090470 3.943338 2.877591 2.149507 3.445596 2.037890 3.599340 6.003468 5.637459 0.000000 6.734180 7.185980 7.049922 7.638073 4.648282 3.476031 4.843300 5.993114 2.182107 4.105885 2.711511 3.948333 1.094796 6.607389 3.443088 2.168425 6.053981 6.743638 4.844437 2.488750 5.038130 0.000000 3.473898 4.376682 4.837896 2.530883 2.849735 3.770978 3.335258 2.189034 4.870436 4.513524 5.162824 4.164723 6.008193 1.101772 5.429708 6.244139 3.118519 2.514782 5.154100 6.175266 3.837148 6.894322 0.000000 4.573097 4.831139 6.121017 3.690685 3.475908 4.226491 4.368713 2.155447 5.593541 5.676434 6.188055 4.113918 6.584748 1.103964 5.375748 6.499155 2.509291 2.516879 6.440144 7.262195 3.362507 7.600167 1.777995 0.000000 4.723350 5.305780 6.106484 4.169463 2.821852 3.085543 3.867705 2.214396 4.334943 4.917945 5.103040 2.886436 5.156689 1.102803 4.008343 5.029709 2.612087 3.122049 5.812659 6.113385 2.395873 6.154900 1.797365 1.784890 0.000000 7.535996 7.578284 8.648487 7.794242 4.634012 3.429119 5.808453 4.933705 3.924416 6.160097 5.347980 2.155739 3.427670 5.166401 1.094415 2.186003 4.402523 5.963536 7.244100 5.978141 2.457267 4.341973 6.006188 5.688319 4.400135 0.000000 8.046466 8.280511 8.761306 8.650575 5.360067 3.942632 6.115286 6.263542 3.449323 5.880557 4.650981 3.450240 2.164401 6.676582 2.188718 1.093513 5.982396 7.219430 6.831457 4.824481 4.331504 2.508924 7.262658 7.467104 5.963247 2.509358 0.000000 2.382565 1.002893 3.089240 3.168617 4.237285 5.518742 3.647095 4.088055 6.151887 4.497973 5.702955 6.472662 7.518103 5.150243 7.745913 8.214517 4.577172 3.107345 4.479703 6.508084 6.418991 8.142218 5.033128 5.433651 6.112732 8.542118 9.275323 0.000000 0.9359979 0.3246369 0.2642322 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= 190 190 190 190 190 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 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= 7750 NPrTT= 39152 LenC2= 7093 LenP2D= 23385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.37D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1102.74738112633 -1102.77307375226 -0.025692625933 -1102.90626501503 -0.133191262771 -1100.80514716660 2.101117848435 -1103.28060359450 -2.475456427902 -1103.31777333002 -0.037169735523 -1103.37514828920 -0.057374959177 -1103.37940736497 -0.004259075767 -1103.38017200494 -0.000764639978 -1103.38040990222 -0.000237897279 -1103.38041756796 -0.000007665739 -1103.38041941139 -0.000001843427 -1103.38036844881 0.000050962580 -1103.38036828320 0.000000165611 -1103.38036870974 -0.000000426545 -1103.38036879957 -0.000000089826 -1103.38036882543 -0.000000025859 -1103.38036882697 -0.000000001546 -1103.38036882704 -0.000000000062 -1103.38036882705 -0.000000000013 -1103.38036882705 -0.000000000004 -1103.38036883 21 1.101171371357e+03 -5.139587932973e+03 1.650867727452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.73374617e+00 3.03993114e-01 1.04203353e+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 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.049241846 0.001076157 0.034303542 -0.008387386 -0.031505108 0.076361548 -0.067008866 0.151736193 -0.036255505 -0.039508402 -0.135039530 -0.085895066 -0.013036744 0.029179711 0.007880865 -0.012706031 -0.022879423 0.001870647 0.060872720 -0.000619328 0.007720893 -0.007001033 -0.016890226 0.006724707 0.001768654 0.010901779 -0.001967880 0.005502287 0.014935179 -0.003057456 -0.003461167 0.010845411 -0.002430636 0.014165757 -0.015702094 0.000971672 0.024797669 0.000646606 0.000068261 0.011132565 -0.016029606 -0.011258060 -0.007607290 -0.015780264 0.002571814 0.008673049 0.025957208 -0.003912175 0.008196171 -0.000350402 0.001058757 -0.008696648 0.004980186 0.000856993 -0.009499307 -0.001050349 -0.000394526 0.002751272 0.003796449 -0.000452700 -0.006039844 -0.003593443 0.000553325 -0.001012541 0.005163569 -0.000856596 -0.007027529 0.002746949 0.000214781 -0.005071374 -0.001117976 -0.000338604 0.006091822 -0.004319784 -0.002404963 0.002372078 -0.004598366 0.000775799 0.004997704 0.001534253 -0.000256633 -0.004499431 0.005976247 0.007547195 0.151736193 0.030131527 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1103.46928176244 -1103.47062495404 -0.001343191595 -1103.46940366670 0.001221287342 -1103.47059851128 -0.001194844586 -1103.47071087159 -0.000112360309 -1103.47071273051 -0.000001858914 -1103.47086143749 -0.000148706987 -1103.47086083888 0.000000598617 -1103.47086152251 -0.000000683638 -1103.47086164536 -0.000000122841 -1103.47086167627 -0.000000030919 -1103.47086168224 -0.000000005964 -1103.47086168238 -0.000000000136 -1103.47086168240 -0.000000000027 -1103.47086168242 -0.000000000020 -1103.47086168 15 1.099104972811e+03 -5.038360633374e+03 1.602323067009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.477755 -18.954527 -18.940322 -18.939382 -14.278134 -10.174656 -10.147995 -10.110989 -10.109786 -10.103493 -10.102537 -10.083094 -10.081985 -10.079444 -10.074478 -10.029203 -8.067814 -6.087340 -6.086567 -6.085057 -1.160830 -1.108158 -1.071326 -1.058101 -0.962581 -0.939381 -0.882070 -0.863391 -0.849599 -0.815787 -0.770911 -0.759805 -0.741161 -0.706662 -0.671634 -0.653127 -0.643918 -0.629332 -0.604941 -0.596429 -0.581803 -0.579224 -0.567688 -0.566946 -0.550671 -0.539184 -0.527105 -0.516794 -0.509821 -0.488069 -0.485419 -0.482680 -0.468738 -0.463659 -0.453090 -0.434274 -0.426999 -0.420031 -0.413413 -0.408134 -0.397895 -0.388708 -0.290840 -0.276939 -0.236450 -0.216798 -0.199702 -0.172948 -0.143827 -0.129864 -0.091381 -0.081160 -0.057716 -0.048929 -0.040657 -0.038849 -0.025021 -0.020798 -0.011195 -0.003143 0.004056 0.014275 0.028428 0.037170 0.042040 0.055957 0.065897 0.069359 0.077588 0.090030 0.092160 0.098388 0.121242 0.124934 0.129205 0.139361 0.145839 0.149589 0.163568 0.179373 0.180569 0.189259 0.198238 0.205348 0.213801 0.215738 0.219048 0.230204 0.232577 0.242443 0.254467 0.257948 0.267776 0.268075 0.277693 0.281392 0.318140 0.331023 0.339681 0.357030 0.363571 0.378052 0.382962 0.413586 0.429326 0.432820 0.449029 0.460616 0.471901 0.495456 0.496608 0.512918 0.529721 0.547043 0.566902 0.583766 0.593007 0.607068 0.631379 0.650841 0.667636 0.670868 0.674709 0.704548 0.756132 0.761716 0.780318 0.784779 0.814935 0.830280 0.851536 0.863365 0.866727 0.889528 0.919707 0.938146 0.950367 0.990434 0.999544 1.007725 1.027997 1.048529 1.086171 1.135024 1.155050 1.172946 1.194922 1.238365 1.284659 1.329793 1.386192 1.453438 4.854582 4.904284 4.938643 7.177016 22.103562 22.274837 22.350881 22.376941 22.400573 22.419182 22.481227 22.504436 22.508245 22.568087 22.601148 31.314409 41.205460 41.259200 41.296879 191.409691 121.098399 29.118876 29.117332 29.117710 22.045505 15.954058 15.954552 15.953672 15.953227 15.957606 15.953055 15.953633 15.955215 15.954001 15.955060 15.956387 18.408635 17.470704 17.476455 17.478923 2.573387 1.939449 2.783342 2.873882 1.567096 1.616250 1.757647 1.586121 1.596459 2.389241 1.628978 1.837536 1.685320 1.457594 1.467196 1.540050 1.515259 2.333674 1.421974 1.419074 1.366019 1.459213 1.241134 2.415799 1.468348 1.327092 1.392097 2.164900 1.193867 1.369013 1.277905 1.204318 1.321075 1.201658 1.265141 2.154243 2.240324 2.182436 1.571759 2.141360 2.479554 1.292693 1.869843 3.318366 1.885602 2.652844 1.605859 2.900398 2.330184 2.495141 1.993986 1.539502 1.816837 1.531574 1.474525 1.409505 1.218776 1.388086 1.312939 1.312506 1.232600 1.300365 1.541428 1.275141 1.895250 1.430019 1.482294 1.138478 1.360305 1.486825 1.266927 1.422290 1.517303 1.448681 1.454639 1.523763 1.343637 1.463229 1.781756 1.650443 1.728181 1.647752 2.035129 1.980911 1.589324 1.939566 1.980857 1.571615 1.571377 2.020238 1.744465 2.144195 2.067236 2.112517 2.092885 2.011376 2.096857 1.679183 2.089687 2.436056 2.484339 2.443929 1.911737 2.419168 2.273714 2.308077 2.479043 3.296023 2.435854 1.940706 2.538499 2.335982 2.286036 2.327703 2.333917 2.446182 2.460048 2.438061 2.617785 2.743952 2.645097 2.455507 2.658364 2.724292 2.911342 2.931731 2.907283 2.946118 2.949579 3.043782 2.969343 3.009059 2.897086 2.947903 2.800408 2.871618 2.839652 2.667195 2.861928 2.755647 2.793887 2.841116 2.622786 3.056303 2.933029 3.346905 3.945209 3.318984 4.373989 2.987279 3.840708 4.786860 13.805438 13.865465 13.878974 29.714794 57.407571 57.405890 57.407704 57.409201 57.400001 57.404523 57.386056 57.397756 57.398767 57.392387 57.380949 80.069145 105.860438 105.855080 105.851884 495.352407 1.099104972811D+03 PT3476.200S 2017-06-13T15:17:55.000+02:00 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 S O O O N C C C C C C C C C C C H H H H H H H H H H H H 1.211271 -0.545598 -0.476956 -0.455938 -0.072045 0.251774 -0.248619 -0.458116 0.423876 -0.143160 -0.240107 -0.312908 -0.364509 -0.632660 -0.225570 -0.220804 0.264603 0.308550 0.322984 0.298496 0.280271 0.278110 0.266296 0.275801 0.228203 0.281812 0.282375 0.422566 1.00000 -10.17466 -10.14799 -10.11099 -10.10979 -10.10349 -10.10254 -10.08309 -10.08199 -10.07944 -10.07448 -10.02920 -8.06781 -6.08734 -6.08657 -6.08506 -1.16083 -1.10816 -1.07133 -1.05810 -0.96258 -0.93938 -0.88207 -0.86339 -0.84960 -0.81579 -0.77091 -0.75981 -0.74116 -0.70666 -0.67163 -0.65313 -0.64392 -0.62933 -0.60494 -0.59643 -0.58180 -0.57922 -0.56769 -0.56695 -0.55067 -0.53918 -0.52710 -0.51679 -0.50982 -0.48807 -0.48542 -0.48268 -0.46874 -0.46366 -0.45309 -0.43427 -0.42700 -0.42003 -0.41341 -0.40813 -0.39790 -0.38871 -0.29084 -0.27694 -0.23645 -0.21680 -0.19970 -0.17295 -0.14383 -0.12986 -0.09138 -0.08116 -0.05772 -0.04893 -0.04066 -0.03885 -0.02502 -0.02080 -0.01119 -0.00314 0.00406 0.01427 0.02843 0.03717 0.04204 0.05596 0.06590 0.06936 0.07759 0.09003 0.09216 0.09839 0.12124 0.12493 0.12920 0.13936 0.14584 0.14959 0.16357 0.17937 0.18057 0.18926 0.19824 0.20535 0.21380 0.21574 0.21905 0.23020 0.23258 0.24244 0.25447 0.25795 0.26778 0.26808 0.27769 0.28139 0.31814 0.33102 0.33968 0.35703 0.36357 0.37805 0.38296 0.41359 0.42933 0.43282 0.44903 0.46062 0.47190 0.49546 0.49661 0.51292 0.52972 0.54704 0.56690 0.58377 0.59301 0.60707 0.63138 0.65084 0.66764 0.67087 0.67471 0.70455 0.75613 0.76172 0.78032 0.78478 0.81494 0.83028 0.85154 0.86337 0.86673 0.88953 0.91971 0.93815 0.95037 0.99043 0.99954 1.00773 1.02800 1.04853 1.08617 1.13502 1.15505 1.17295 1.19492 1.23837 1.28466 1.32979 1.38619 1.45344 4.85458 4.90428 4.93864 7.17702 22.10356 22.27484 22.35088 22.37694 22.40057 22.41918 22.48123 22.50444 22.50825 22.56809 22.60115 31.31441 41.20546 41.25920 41.29688 191.40969 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74109 1.22730 0.97854 1.00434 1.16207 0.54555 1.79710 1.79700 1.79524 0.20955 0.20753 0.20988 0.69578 0.71545 0.66737 0.50257 0.26310 0.45540 1.13263 0.85922 0.96404 0.95577 1.09514 1.31414 0.93444 0.39602 0.55497 0.34498 1.13293 0.85874 0.99351 1.01241 1.18156 0.86847 1.19359 0.45125 0.28645 0.45427 1.13292 0.85879 0.99032 1.01644 1.20106 0.97222 1.07090 0.45865 0.34022 0.38900 1.15931 0.83085 0.83968 0.74083 0.98548 1.01342 1.04565 0.01686 0.10637 0.36692 1.17438 0.81381 0.76505 0.36997 0.80563 0.95459 0.80929 0.01531 -0.12048 0.18304 1.17447 0.81390 0.75899 0.53970 0.80506 0.90552 0.81238 -0.00225 0.10309 0.18699 1.17435 0.81413 0.74038 0.67420 0.96584 0.71805 0.94132 0.20616 0.04847 0.10965 1.17434 0.81386 0.76075 0.42878 0.94297 0.89562 0.77721 -0.13260 -0.25389 0.20203 1.17433 0.81405 0.75605 0.55518 0.95150 0.92319 0.76305 -0.03684 0.03256 0.19724 1.17446 0.81390 0.76782 0.57055 0.92982 0.96393 0.68831 0.00213 0.13714 0.19005 1.17432 0.81405 0.75394 0.53498 0.92018 0.93736 0.77686 0.01282 0.13620 0.23202 1.17439 0.81400 0.75856 0.57207 0.90380 0.96307 0.74122 0.04508 0.16594 0.21155 1.17420 0.81439 0.72499 0.69940 0.94912 0.91184 0.86433 0.19236 0.18776 0.12284 1.17446 0.81403 0.76399 0.58049 0.93540 0.94315 0.70557 0.04160 0.05542 0.20041 1.17443 0.81408 0.76147 0.56165 0.97089 0.90501 0.72286 0.14091 -0.03326 0.20254 0.51252 0.23031 0.50752 0.20705 0.49647 0.18647 0.50656 0.19884 0.51238 0.20502 0.50918 0.21781 0.50426 0.22393 0.50335 0.23280 0.50947 0.25561 0.50923 0.21705 0.50903 0.21318 0.46104 0.11839 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 S O O O N C C C C C C C C C C C H H H H H H H H H H H H 1.025141 -0.551347 -0.433180 -0.430514 -0.105384 0.229401 -0.097832 -0.392561 0.390922 -0.130306 -0.238117 -0.292732 -0.349684 -0.641233 -0.214525 -0.220586 0.257171 0.285433 0.317060 0.294603 0.282593 0.273005 0.271807 0.263850 0.234923 0.273724 0.277792 0.420576 1.00000 1.88858327e+00 -2.49386468e-01 6.51715440e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8003 -0.6339 1.6565 5.1175 -62.6028 -76.3360 -99.4791 3.8032 -11.0465 -3.4639 16.8698 3.1366 -20.0064 3.8032 -11.0465 -3.4639 156.7062 -10.8889 5.9557 58.7678 -11.8429 54.3476 -0.3740 -6.2625 -3.4873 -4.4059 -2916.8642 -1073.2523 -304.5521 79.9038 -228.9056 113.1699 -24.9951 -18.9672 -3.9826 -792.6604 -620.4690 -268.2022 -22.3787 3.3274 17.8142 0 -1103.4708617 6.159E-9 9.483E-5 12.5422792,2.3320195,-14.8742987,2.8276216,-8.2127843,-2.5752966 C01[X(C11H12N1O3S1)] 2.5039878 -0.2862954 0.6310453 @ -0.000266960 -0.000060266 0.000011195 -0.000235912 0.000175356 -0.000178707 0.000127243 -0.000155011 0.000140793 0.000147695 0.000176020 0.000161166 -0.000049566 -0.000045525 0.000084903 -0.000133491 -0.000245836 0.000056308 0.000009538 0.000078574 -0.000171404 0.000063713 0.000043392 -0.000045497 -0.000004884 0.000173675 -0.000027030 0.000232318 0.000040598 -0.000062959 -0.000047378 0.000010700 -0.000015483 0.000109513 -0.000007141 0.000008156 0.000120247 -0.000053939 0.000010283 0.000013534 -0.000227618 -0.000193762 -0.000093251 -0.000009495 -0.000002679 0.000032966 0.000101264 -0.000011274 0.000045040 -0.000050228 0.000019317 0.000042434 0.000087125 0.000071332 -0.000096967 -0.000021664 0.000034913 0.000022664 -0.000000282 -0.000004999 -0.000051688 -0.000031702 -0.000011693 -0.000036020 0.000025243 -0.000003871 0.000007487 0.000032958 -0.000001489 -0.000004618 0.000034757 0.000020693 0.000031298 0.000031820 0.000041268 -0.000005538 -0.000029128 -0.000000753 0.000005014 -0.000016355 -0.000005014 0.000015569 -0.000057291 0.000076289 226.18759999999986 AuxInfo=1/0/N:14,8,16,15,13,12,11,10,9,6,7,5,2,3,4,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28SOO1O1NC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s5;s1s5;s5;s6;s7;s9s10;s6;s9;s8;s12;s13s15;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000078029 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.18759999999986 1 1 AuxInfo=1/0/N:14,8,16,15,13,12,11,10,9,6,7,5,2,3,4,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28SOO1O1NC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s5;s1s5;s5;s6;s7;s9s10;s6;s9;s8;s12;s13s15;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24283.inp" -scrdir="/scratch/" chk=000078029-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 000078029 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000282 0.000102 0.015293 0.004665 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.271637e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1233.4617190029 192 444 192 62 62 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 0 226.18759999999986 AuxInfo=1/0/N:14,8,16,15,13,12,11,10,9,6,7,5,2,3,4,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28SOO1O1NC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s5;s1s5;s5;s6;s7;s9s10;s6;s9;s8;s12;s13s15;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.842621 0.000000 1.608389 2.857010 0.000000 1.610032 2.838451 2.807795 0.000000 2.902797 3.254997 4.114367 3.418189 0.000000 4.219123 4.517927 5.226145 4.773540 1.417824 0.000000 1.943441 2.716283 2.842637 2.945689 1.359156 2.392341 0.000000 3.215188 3.244269 4.741227 3.148286 1.521232 2.533986 2.519940 0.000000 4.714414 5.167395 5.314552 5.544857 2.469723 1.452363 2.775465 3.863806 0.000000 2.811093 3.652705 2.952849 4.024119 2.443845 2.842115 1.401286 3.838499 2.447531 0.000000 4.139563 4.796014 4.338967 5.220773 2.834692 2.484231 2.402919 4.355913 1.423677 1.400488 0.000000 5.383410 5.497686 6.543923 5.687612 2.482856 1.424399 3.707373 2.909180 2.485259 4.266343 3.780778 0.000000 6.147362 6.532687 6.692826 6.936416 3.774735 2.488982 4.208344 5.022853 1.433109 3.765311 2.490130 2.853595 0.000000 3.916457 4.416439 5.400566 3.244501 2.540913 3.288926 3.432907 1.538468 4.587730 4.673009 5.140929 3.391404 5.626895 0.000000 6.633382 6.760058 7.659708 7.015868 3.749232 2.440124 4.832045 4.309207 2.830031 5.091334 4.253574 1.400083 2.442234 4.687241 0.000000 6.968449 7.216261 7.734337 7.567543 4.266646 2.849349 5.044923 5.202560 2.453729 4.901243 3.759665 2.469288 1.393496 5.671662 1.429768 0.000000 4.130512 3.755925 5.631205 4.175891 2.114779 2.660777 3.283116 1.101380 4.060982 4.486526 4.786869 2.598698 5.026897 2.209786 3.927813 4.978782 0.000000 2.643888 2.379521 4.234008 2.568485 2.130518 3.389082 2.619022 1.099279 4.576065 4.006733 4.802919 3.930792 5.838970 2.188171 5.322280 6.146454 1.763314 0.000000 2.829827 3.806948 2.356836 4.172010 3.408978 3.934054 2.157070 4.676516 3.457313 1.093567 2.193958 5.358426 4.678473 5.471513 6.169427 5.897027 5.395409 4.652938 0.000000 4.974864 5.658540 4.877643 6.126654 3.929330 3.478808 3.401613 5.450533 2.185835 2.166119 1.094685 4.666903 2.727498 6.202327 4.900963 4.114823 5.859991 5.873674 2.539032 0.000000 5.514081 5.502450 6.852276 5.576539 2.757314 2.202181 4.106064 2.566617 3.487439 4.936859 4.680713 1.090470 3.943338 2.877591 2.149507 3.445596 2.037890 3.599341 6.003468 5.637459 0.000000 6.734180 7.185981 7.049922 7.638074 4.648282 3.476032 4.843300 5.993114 2.182107 4.105885 2.711512 3.948334 1.094797 6.607390 3.443089 2.168425 6.053982 6.743639 4.844437 2.488750 5.038131 0.000000 3.473898 4.376682 4.837897 2.530884 2.849734 3.770977 3.335258 2.189035 4.870436 4.513524 5.162823 4.164723 6.008193 1.101773 5.429708 6.244138 3.118518 2.514782 5.154100 6.175265 3.837148 6.894322 0.000000 4.573098 4.831139 6.121018 3.690685 3.475909 4.226491 4.368713 2.155448 5.593542 5.676435 6.188055 4.113919 6.584748 1.103965 5.375748 6.499155 2.509291 2.516880 6.440145 7.262196 3.362507 7.600168 1.777996 0.000000 4.723350 5.305780 6.106485 4.169464 2.821852 3.085543 3.867705 2.214397 4.334943 4.917946 5.103039 2.886436 5.156689 1.102804 4.008342 5.029709 2.612087 3.122050 5.812660 6.113385 2.395874 6.154900 1.797365 1.784891 0.000000 7.535996 7.578284 8.648487 7.794243 4.634011 3.429119 5.808453 4.933705 3.924415 6.160096 5.347979 2.155739 3.427670 5.166401 1.094414 2.186003 4.402523 5.963536 7.244100 5.978140 2.457267 4.341973 6.006188 5.688319 4.400135 0.000000 8.046466 8.280511 8.761306 8.650575 5.360067 3.942633 6.115286 6.263542 3.449322 5.880557 4.650981 3.450240 2.164401 6.676582 2.188718 1.093512 5.982396 7.219430 6.831457 4.824481 4.331504 2.508924 7.262658 7.467105 5.963247 2.509359 0.000000 2.382565 1.002892 3.089240 3.168617 4.237286 5.518742 3.647095 4.088055 6.151888 4.497973 5.702955 6.472662 7.518102 5.150243 7.745913 8.214517 4.577172 3.107345 4.479703 6.508084 6.418991 8.142218 5.033129 5.433652 6.112733 8.542118 9.275323 0.000000 C11H12NO3S(1+) 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 0 226.18759999999986 AuxInfo=1/0/N:14,8,16,15,13,12,11,10,9,6,7,5,2,3,4,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28SOO1O1NC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s5;s1s5;s5;s6;s7;s9s10;s6;s9;s8;s12;s13s15;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9359979 0.3246369 0.2642322 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= 7750 NPrTT= 39152 LenC2= 7093 LenP2D= 23385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.37D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1102.79975687852 -1102.79101671537 0.008740163144 -1100.08880074504 2.702215970331 -1102.85382318122 -2.765022436176 -1103.09186331754 -0.238040136322 -1103.33450986999 -0.242646552449 -1103.45030633278 -0.115796462790 -1103.45832312851 -0.008016795733 -1103.46725201942 -0.008928890904 -1103.47004201207 -0.002789992654 -1103.47069135664 -0.000649344573 -1103.47074155793 -0.000050201291 -1103.47075681292 -0.000015254988 -1103.47076180372 -0.000004990803 -1103.47084593246 -0.000084128731 -1103.47084285873 0.000003073725 -1103.47084630041 -0.000003441677 -1103.47084629161 0.000000008796 -1103.47084636180 -0.000000070186 -1103.47084636629 -0.000000004496 -1103.47084636855 -0.000000002261 -1103.47084636870 -0.000000000146 -1103.47084636872 -0.000000000019 -1103.47084636870 0.000000000014 -1103.47084637 24 1.099105088364e+03 -5.038360854526e+03 1.602323200790e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 18528 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255489. 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= 18528 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= 9.26D-15 1.15D-09 XBig12= 6.59D+02 1.43D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.26D-15 1.15D-09 XBig12= 3.40D+02 4.60D+00. 84 vectors produced by pass 2 Test12= 9.26D-15 1.15D-09 XBig12= 1.27D+00 2.30D-01. 84 vectors produced by pass 3 Test12= 9.26D-15 1.15D-09 XBig12= 9.20D-04 3.77D-03. 68 vectors produced by pass 4 Test12= 9.26D-15 1.15D-09 XBig12= 1.73D-07 4.10D-05. 11 vectors produced by pass 5 Test12= 9.26D-15 1.15D-09 XBig12= 1.31D-11 2.95D-07. 3 vectors produced by pass 6 Test12= 9.26D-15 1.15D-09 XBig12= 1.91D-15 5.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 418 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.956 -4.911 167.116 -2.613 7.364 88.522 475.592 -32.513 424.790 -26.947 22.903 195.343 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1612S 2017-06-13T15:24:49.000+02:00 -88.47775 -18.95453 -18.94032 -18.93938 -14.27813 -10.17465 -10.14799 -10.11099 -10.10979 -10.10349 -10.10253 -10.08309 -10.08198 -10.07944 -10.07448 -10.02920 -8.06781 -6.08734 -6.08657 -6.08506 -1.16083 -1.10816 -1.07133 -1.05810 -0.96258 -0.93938 -0.88207 -0.86339 -0.84960 -0.81579 -0.77091 -0.75980 -0.74116 -0.70666 -0.67163 -0.65313 -0.64392 -0.62933 -0.60494 -0.59643 -0.58180 -0.57922 -0.56769 -0.56694 -0.55067 -0.53918 -0.52710 -0.51679 -0.50982 -0.48807 -0.48542 -0.48268 -0.46874 -0.46366 -0.45309 -0.43427 -0.42700 -0.42003 -0.41341 -0.40813 -0.39789 -0.38871 -0.29084 -0.27694 -0.23645 -0.21680 -0.19970 -0.17295 -0.14382 -0.12986 -0.09137 -0.08116 -0.05771 -0.04893 -0.04065 -0.03884 -0.02502 -0.02079 -0.01119 -0.00314 0.00406 0.01427 0.02843 0.03718 0.04204 0.05596 0.06590 0.06937 0.07759 0.09004 0.09220 0.09840 0.12127 0.12495 0.12922 0.13937 0.14584 0.14959 0.16357 0.17939 0.18057 0.18926 0.19824 0.20536 0.21382 0.21576 0.21905 0.23023 0.23259 0.24245 0.25447 0.25795 0.26778 0.26809 0.27769 0.28142 0.31815 0.33102 0.33969 0.35702 0.36357 0.37806 0.38295 0.41359 0.42933 0.43283 0.44902 0.46062 0.47190 0.49544 0.49660 0.51292 0.52972 0.54703 0.56690 0.58376 0.59302 0.60706 0.63138 0.65084 0.66764 0.67086 0.67471 0.70455 0.75613 0.76172 0.78032 0.78479 0.81494 0.83027 0.85155 0.86336 0.86673 0.88953 0.91975 0.93816 0.95039 0.99044 0.99954 1.00772 1.02800 1.04854 1.08618 1.13503 1.15505 1.17295 1.19493 1.23837 1.28466 1.32979 1.38620 1.45345 4.85458 4.90429 4.93863 7.17701 22.10356 22.27484 22.35088 22.37694 22.40058 22.41919 22.48123 22.50444 22.50825 22.56809 22.60115 31.31441 41.20546 41.25920 41.29688 191.40969 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 S O O O N C C C C C C C C C C C H H H H H H H H H H H H 1.025144 -0.551344 -0.433183 -0.430525 -0.105507 0.229512 -0.097663 -0.392624 0.390845 -0.130297 -0.238080 -0.292774 -0.349646 -0.641226 -0.214533 -0.220595 0.257167 0.285448 0.317047 0.294593 0.282582 0.272989 0.271797 0.263854 0.234925 0.273728 0.277793 0.420572 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O N C C C C C C C C C C C 1.025144 -0.130771 -0.433183 -0.430525 -0.105507 0.229512 -0.097663 0.149991 0.390845 0.186750 0.056512 -0.010192 -0.076657 0.129350 0.059195 0.057198 1.00000 -2.50340452e+00 1.57694536e-01 6.77042139e-01 2.36955834e+02 -4.91070856e+00 1.67116054e+02 -2.61344510e+00 7.36409857e+00 8.85223773e+01 -10.0618 -3.0396 -0.0026 -0.0023 -0.0022 7.7930 53.3530 58.7269 94.6429 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 53.3465 58.7199 94.6357 136.7274 144.3029 162.4340 178.9719 188.1107 203.4325 214.6917 259.5984 276.3364 312.3544 325.5385 355.9326 372.2006 403.1206 422.9984 472.8326 493.2759 509.5211 538.7368 546.8656 557.9826 582.9347 662.5086 683.4191 767.2432 780.7311 786.3361 815.5144 826.5049 843.8681 859.7527 896.2017 955.7251 977.9533 983.2893 1006.6129 1015.2715 1018.3706 1036.2687 1050.0306 1086.6466 1088.2593 1155.7333 1161.6315 1166.3872 1194.5249 1224.4467 1257.4768 1288.4925 1301.3368 1343.5710 1394.7537 1402.7253 1420.5627 1435.3088 1450.2250 1465.7825 1480.3075 1517.1417 1528.7457 1564.6627 1578.8662 1619.7398 3007.8623 3065.0289 3103.6757 3114.0570 3134.5837 3157.1942 3163.0002 3166.3781 3178.3627 3185.9523 3202.3336 3466.5770 6.1332 6.1579 3.7530 3.0948 7.5616 6.6419 2.6519 1.1957 5.5793 5.5813 4.6812 2.0145 2.2854 8.5005 4.4195 3.0165 9.8531 3.5046 3.6380 4.2036 3.9587 4.2759 9.3142 5.3919 5.5421 4.7965 4.9798 1.3894 2.1161 1.9071 2.6026 4.0969 12.3851 1.3180 1.5100 2.6416 1.3459 15.2522 1.3934 3.7101 1.4166 2.3805 1.1834 2.1377 2.1088 2.0758 1.6114 1.4607 1.2413 1.6298 1.5947 1.6767 1.5351 1.3491 2.7116 1.2174 5.3165 2.2183 2.3321 1.0419 1.0480 3.7577 1.1070 5.7148 6.5677 6.3641 1.0366 1.0642 1.1002 1.0990 1.1035 1.0899 1.0909 1.0918 1.0983 1.0981 1.0959 1.0666 0.0103 0.0125 0.0198 0.0341 0.0928 0.1033 0.0500 0.0249 0.1360 0.1516 0.1859 0.0906 0.1314 0.5308 0.3299 0.2462 0.9434 0.3695 0.4792 0.6026 0.6055 0.7312 1.6412 0.9891 1.1096 1.2404 1.3704 0.4819 0.7599 0.6948 1.0198 1.6489 5.1964 0.5740 0.7146 1.4216 0.7584 8.6885 0.8319 2.2532 0.8656 1.5062 0.7687 1.4872 1.4715 1.6336 1.2811 1.1708 1.0436 1.4397 1.4857 1.6401 1.5316 1.4349 3.1079 1.4113 6.3212 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