Gaussian 09 GINC-KIMIK2031 CBGUSER 000237030 EM64L-G09RevD.01 10-Jan-2018 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 158.09049999999996 0 1 AuxInfo=1/0/N:8,9,11,12,7,6,5,10,4,3,1,2/E:(1,2)/CRV:8.3,10.1/rA:29OOO1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s4;s4;s2s3s7;s1;s2;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31511.inp" -scrdir="/scratch/" chk=000237030.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 000237030 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 1 1 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 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 5 11 10 12 10 6 8 9 6 7 13 14 15 10 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.4501 1.4372 1.3798 1.4516 1.2103 1.4966 1.4924 1.4924 1.5435 1.5368 1.1129 1.1077 1.1158 1.4997 1.1142 1.1171 1.1009 1.0998 1.1023 1.0993 1.1074 1.1006 1.0934 1.0939 1.0979 1.0944 1.0945 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 8 1 1 1 6 6 7 4 4 4 5 5 14 5 5 5 10 10 16 4 4 4 18 18 19 4 4 4 21 21 22 2 2 3 1 1 1 24 24 25 2 2 2 27 27 28 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 8 9 9 6 7 13 7 13 13 5 14 15 14 15 15 10 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 3 7 7 24 25 26 25 26 26 27 28 29 28 29 29 114.85 116.9486 111.4429 111.1016 110.666 108.3793 104.0119 109.9239 114.0993 110.9581 109.2087 106.5688 113.599 112.6299 109.5446 109.3788 105.0932 114.1237 109.1148 108.0893 109.8481 108.385 107.0266 109.1196 114.9698 108.7604 108.5421 107.132 108.0387 114.9132 109.2543 108.6755 107.611 108.5093 107.6466 121.2871 108.2138 130.4147 110.8103 110.65 102.4892 111.3578 110.5761 110.6363 108.656 102.8086 110.3202 111.8943 110.7421 112.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 5 12 12 10 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 1 1 1 7 7 7 13 13 13 1 1 1 6 6 6 13 13 13 5 5 16 16 17 17 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 11 11 11 10 10 12 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 6 7 13 24 25 26 3 7 27 28 29 5 14 15 5 14 15 18 19 20 18 19 20 21 22 23 21 22 23 4 14 15 4 14 15 4 14 15 10 16 17 10 16 17 10 16 17 2 3 2 3 2 3 -85.8006 152.4384 35.6215 62.9909 -61.037 -179.0218 -3.2411 179.7698 -73.2512 168.0386 48.3253 -114.118 6.6033 125.9422 121.9655 -117.3132 2.0257 59.446 -62.7421 175.9981 -176.3915 61.4205 -59.8393 70.6154 -50.422 -167.6169 -53.7422 -174.7796 68.0255 177.7293 54.4425 -60.2515 -66.9224 169.7908 55.0969 56.9461 -66.3407 178.9653 63.6704 -59.623 -175.6772 -54.2102 -177.5037 66.4421 -179.0151 57.6914 -58.3628 -129.8498 53.5301 -6.9544 176.4255 109.6628 -66.9573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 174 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= 5671 NPrTT= 28269 LenC2= 5347 LenP2D= 18010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.12D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00209 0.00353 0.00469 0.00492 0.00686 0.00721 0.01048 0.01160 0.01421 0.01965 0.03949 0.04170 0.04685 0.04816 0.05165 0.05557 0.05992 0.06863 0.06908 0.07237 0.07377 0.07434 0.08828 0.09456 0.09892 0.10159 0.10535 0.10564 0.12829 0.13004 0.14986 0.15846 0.15975 0.16000 0.16001 0.16013 0.16017 0.16065 0.16068 0.16172 0.16413 0.16621 0.17136 0.18462 0.18675 0.20363 0.23383 0.24163 0.24406 0.25037 0.26459 0.26544 0.28609 0.30005 0.31838 0.31995 0.32208 0.32287 0.32625 0.32848 0.32969 0.33433 0.33600 0.33639 0.33691 0.33785 0.33924 0.33977 0.34147 0.34279 0.34305 0.34332 0.34404 0.35155 0.36257 0.38152 0.39661 0.43787 0.49930 0.90315 RFO step: Lambda=-5.08226832D-08. 1 2 0.00073370 0.00000059 0.00000057 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.78405 2.76300 2.64101 2.80168 2.37252 2.80263 2.78790 2.79312 2.93078 2.91654 2.10737 2.10983 2.08285 2.86678 2.07998 2.09230 2.08752 2.11713 2.08844 2.11468 2.08494 2.08953 2.09549 2.10077 2.08206 2.08409 2.07687 2.08487 1.99433 2.01544 1.98053 1.97957 1.96383 1.94965 1.85967 1.90348 1.96896 1.90853 1.87075 1.93898 1.94708 1.90516 1.91013 1.87984 1.88048 1.98505 1.92054 1.85017 1.90255 1.88967 1.91440 1.92558 1.97358 1.91625 1.88178 1.87987 1.88388 1.97972 1.90746 1.91183 1.89134 1.88103 1.89037 2.13310 1.93424 2.21536 1.96370 1.94147 1.84837 1.89996 1.90273 1.90622 1.92124 1.82879 1.92707 1.94040 1.90354 1.94212 -1.31713 2.80850 0.79453 1.22422 -0.91283 -2.98194 -0.02416 -3.13470 -1.07737 3.11805 1.02525 -1.50511 0.63142 2.70761 2.50862 -1.63804 0.43816 0.92922 -1.17972 2.99847 -3.07663 1.09761 -1.00738 1.17760 -0.93478 -3.00327 -1.10023 3.07059 1.00209 3.10726 0.94947 -1.09029 -1.08144 3.04396 1.00420 0.99853 -1.15925 3.08418 0.98303 -1.15713 3.05723 -1.16248 2.98054 0.91172 3.01895 0.87879 -1.19003 -2.19087 0.98359 -0.04085 3.13361 2.04084 -1.06789 -0.00006 -0.00001 -0.00002 -0.00004 -0.00004 -0.00008 -0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00000 -0.00010 -0.00001 -0.00008 -0.00022 -0.00006 -0.00016 0.00008 0.00002 -0.00003 0.00007 0.00005 0.00003 0.00001 0.00000 0.00002 0.00002 0.00003 0.00001 0.00001 0.00005 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00011 0.00008 0.00003 0.00015 0.00008 -0.00004 -0.00006 0.00010 0.00002 0.00004 -0.00005 0.00018 0.00005 0.00014 -0.00013 -0.00010 -0.00017 0.00018 -0.00010 0.00005 -0.00006 -0.00002 -0.00004 0.00007 -0.00001 0.00010 -0.00003 -0.00008 -0.00007 0.00003 0.00010 0.00008 -0.00002 -0.00005 -0.00016 0.00005 -0.00010 0.00006 0.00000 0.00001 -0.00004 0.00005 0.00002 -0.00004 0.00001 0.00002 -0.00003 0.00000 0.00005 -0.00005 0.00028 0.00032 0.00037 0.00021 0.00014 0.00020 0.00004 -0.00006 0.00066 0.00064 0.00070 0.00002 0.00002 -0.00006 -0.00026 -0.00026 -0.00034 -0.00008 -0.00010 -0.00007 0.00023 0.00021 0.00024 0.00042 0.00035 0.00044 0.00017 0.00010 0.00019 -0.00004 -0.00014 0.00018 -0.00013 -0.00023 0.00009 -0.00016 -0.00026 0.00006 0.00015 0.00018 0.00025 0.00024 0.00027 0.00034 0.00021 0.00024 0.00031 0.00022 0.00011 0.00017 0.00006 0.00007 -0.00004 -0.00009 -0.00001 0.00002 -0.00007 0.00001 -0.00015 -0.00006 -0.00005 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00003 -0.00012 0.00000 0.00009 -0.00004 0.00006 0.00004 0.00008 -0.00001 -0.00007 -0.00009 0.00003 0.00001 0.00000 -0.00012 0.00008 -0.00001 -0.00014 0.00003 0.00001 0.00001 0.00002 0.00007 -0.00002 0.00000 -0.00010 0.00005 0.00004 0.00004 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00005 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00006 -0.00002 -0.00001 0.00002 0.00000 -0.00005 0.00007 0.00003 0.00007 0.00058 0.00062 0.00061 0.00001 0.00003 0.00127 0.00122 0.00130 0.00014 0.00002 0.00002 0.00012 0.00000 0.00000 0.00012 0.00008 0.00010 0.00022 0.00017 0.00019 0.00028 0.00033 0.00028 0.00024 0.00029 0.00024 0.00001 0.00006 0.00008 0.00009 0.00014 0.00016 -0.00008 -0.00003 0.00000 -0.00034 -0.00028 -0.00038 -0.00043 -0.00037 -0.00047 -0.00028 -0.00021 -0.00031 -0.00003 -0.00002 -0.00008 -0.00007 0.00002 0.00003 -0.00021 -0.00001 -0.00007 -0.00008 -0.00006 -0.00036 -0.00012 -0.00022 0.00008 -0.00003 -0.00001 0.00009 0.00006 0.00007 0.00002 -0.00003 0.00001 0.00004 0.00001 0.00004 0.00000 0.00005 0.00000 0.00002 0.00001 0.00001 0.00000 0.00003 0.00009 -0.00004 0.00003 0.00024 0.00003 0.00001 -0.00002 0.00018 0.00001 -0.00004 -0.00014 0.00022 0.00006 0.00014 -0.00024 -0.00002 -0.00017 0.00004 -0.00007 0.00006 -0.00005 0.00000 0.00003 0.00005 -0.00001 -0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00008 0.00009 -0.00004 -0.00005 -0.00011 0.00005 -0.00010 0.00005 -0.00002 0.00000 -0.00004 0.00004 0.00005 -0.00002 0.00006 0.00001 -0.00004 0.00002 0.00004 -0.00010 0.00036 0.00035 0.00044 0.00079 0.00076 0.00081 0.00006 -0.00003 0.00193 0.00186 0.00200 0.00016 0.00004 -0.00004 -0.00014 -0.00026 -0.00034 0.00004 -0.00001 0.00003 0.00044 0.00039 0.00043 0.00070 0.00068 0.00072 0.00041 0.00039 0.00042 -0.00003 -0.00008 0.00026 -0.00004 -0.00010 0.00025 -0.00024 -0.00029 0.00006 -0.00019 -0.00010 -0.00013 -0.00020 -0.00010 -0.00013 -0.00006 0.00003 0.00000 0.00019 0.00009 0.00008 -0.00001 0.00009 -0.00001 2.78383 2.76299 2.64094 2.80160 2.37246 2.80227 2.78778 2.79290 2.93086 2.91652 2.10736 2.10992 2.08291 2.86685 2.08000 2.09227 2.08753 2.11717 2.08844 2.11472 2.08494 2.08958 2.09549 2.10079 2.08207 2.08410 2.07687 2.08490 1.99442 2.01541 1.98056 1.97982 1.96387 1.94966 1.85965 1.90366 1.96896 1.90849 1.87061 1.93920 1.94714 1.90530 1.90988 1.87983 1.88031 1.98509 1.92047 1.85023 1.90249 1.88967 1.91443 1.92564 1.97357 1.91625 1.88180 1.87983 1.88386 1.97974 1.90754 1.91193 1.89130 1.88098 1.89026 2.13316 1.93414 2.21541 1.96368 1.94147 1.84833 1.89999 1.90278 1.90620 1.92131 1.82880 1.92703 1.94043 1.90358 1.94202 -1.31678 2.80886 0.79497 1.22501 -0.91207 -2.98113 -0.02410 -3.13474 -1.07545 3.11991 1.02725 -1.50495 0.63146 2.70757 2.50848 -1.63830 0.43782 0.92926 -1.17974 2.99850 -3.07619 1.09800 -1.00695 1.17830 -0.93409 -3.00255 -1.09982 3.07097 1.00251 3.10722 0.94939 -1.09002 -1.08149 3.04386 1.00445 0.99830 -1.15954 3.08423 0.98284 -1.15723 3.05710 -1.16268 2.98044 0.91159 3.01888 0.87882 -1.19003 -2.19068 0.98368 -0.04076 3.13360 2.04093 -1.06790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000014 0.004045 0.000734 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.862547e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 5 11 10 12 10 6 8 9 6 7 13 14 15 10 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.4733 1.4621 1.3976 1.4826 1.2555 1.4831 1.4753 1.4781 1.5509 1.5434 1.1152 1.1165 1.1022 1.517 1.1007 1.1072 1.1047 1.1203 1.1052 1.119 1.1033 1.1057 1.1089 1.1117 1.1018 1.1029 1.099 1.1033 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 6 6 8 1 1 1 6 6 7 4 4 4 5 5 14 5 5 5 10 10 16 4 4 4 18 18 19 4 4 4 21 21 22 2 2 3 1 1 1 24 24 25 2 2 2 27 27 28 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 8 9 9 6 7 13 7 13 13 5 14 15 14 15 15 10 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 3 7 7 24 25 26 25 26 26 27 28 29 28 29 29 114.2665 115.4765 113.4763 113.4213 112.5194 111.7068 106.5512 109.0614 112.8129 109.3506 107.1861 111.0956 111.5596 109.1575 109.4422 107.707 107.7436 113.7351 110.0391 106.0069 109.0078 108.27 109.6869 110.3278 113.0777 109.7933 107.8179 107.7084 107.9385 113.4295 109.2894 109.5399 108.3658 107.7754 108.3104 122.2179 110.8238 126.931 112.5117 111.2379 105.9038 108.8595 109.0182 109.2185 110.0792 104.7821 110.4129 111.1769 109.0646 111.2751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 5 5 5 12 12 10 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 1 1 1 7 7 7 13 13 13 1 1 1 6 6 6 13 13 13 5 5 16 16 17 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 5 5 5 11 11 11 10 10 12 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 6 7 13 24 25 26 3 7 27 28 29 5 14 15 5 14 15 18 19 20 18 19 20 21 22 23 21 22 23 4 14 15 4 14 15 4 14 15 10 16 17 10 16 17 10 16 17 2 3 2 3 2 -75.4661 160.9154 45.5231 70.1429 -52.3013 -170.8527 -1.3844 -179.6051 -61.729 178.6508 58.7425 -86.2364 36.1775 155.1349 143.7334 -93.8528 25.1046 53.2404 -67.5932 171.7996 -176.2779 62.8885 -57.7187 67.4713 -53.5587 -172.0746 -63.0384 175.9316 57.4157 178.0326 54.4006 -62.4688 -61.9621 174.4059 57.5365 57.2118 -66.4202 176.7104 56.3233 -66.2989 175.1665 -66.6052 170.7726 52.238 172.973 50.3508 -68.1838 -125.5276 56.3555 -2.3403 179.5429 116.9313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.09049999999996 AuxInfo=1/0/N:8,9,11,12,7,6,5,10,4,3,1,2/E:(1,2)/CRV:8.3,10.1/rA:29OOO1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s4;s4;s2s3s7;s1;s2;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.543358 0.000000 3.498077 2.259025 0.000000 3.713422 4.986653 3.568488 0.000000 1.450130 3.548207 3.124498 2.437173 0.000000 2.428343 4.339552 3.021602 1.496613 1.543523 0.000000 2.354518 2.333777 2.463257 3.032603 1.536786 2.584820 0.000000 4.615637 6.427948 5.009458 1.492402 3.458309 2.469852 4.355479 0.000000 4.693853 5.103659 3.279862 1.492403 3.525528 2.464828 3.658018 2.454919 0.000000 2.898100 1.379775 1.210324 3.656546 2.548495 3.054727 1.499724 5.111710 3.766302 0.000000 1.437166 4.926827 4.870752 4.425090 2.433098 3.165762 3.641145 4.927254 5.608782 4.333171 0.000000 4.633465 1.451603 2.679596 6.019885 4.796161 5.335834 3.697638 7.484729 5.867637 2.413775 5.985003 0.000000 2.107446 4.371688 4.155634 2.668470 1.112897 2.202238 2.173856 3.328620 4.000876 3.490579 2.549160 5.717206 0.000000 2.633612 5.224675 3.946840 2.189556 2.180228 1.107689 3.521316 2.517346 3.225398 4.012983 2.862465 6.178154 2.577810 0.000000 2.680634 3.966730 2.276692 2.183999 2.184104 1.115770 2.800718 3.282995 2.490120 2.674670 3.623789 4.710104 3.117672 1.765096 0.000000 2.581608 2.328518 3.311353 4.019852 2.173588 3.530970 1.114174 5.230967 4.739871 2.150634 3.725877 3.778036 2.484542 4.335094 3.806393 0.000000 3.328781 2.998339 2.856655 2.724351 2.162321 2.869925 1.117073 4.030107 3.218318 2.133965 4.497343 4.288903 2.474440 3.890947 3.210539 1.793912 0.000000 4.384647 6.643582 5.517159 2.125008 3.327588 2.703687 4.428640 1.100938 3.405019 5.414200 4.429988 7.815423 2.893144 2.523805 3.716405 5.133343 4.208791 0.000000 5.036466 7.004480 5.361337 2.196056 4.084635 2.816275 5.093801 1.099825 2.789101 5.650894 5.238037 7.938526 4.104463 2.554762 3.411212 6.025369 4.895816 1.786555 0.000000 5.545413 7.008268 5.610815 2.121419 4.269776 3.414967 4.929667 1.102281 2.684907 5.714202 5.916354 8.069995 4.042319 3.604504 4.164552 5.777437 4.371891 1.772582 1.781979 0.000000 5.194519 5.795024 3.737141 2.194996 4.206455 2.870723 4.525004 2.731007 1.099326 4.448421 6.003056 6.397698 4.746049 3.355574 2.679244 5.631345 4.234942 3.766016 2.613554 3.023831 0.000000 4.470296 4.208109 2.321893 2.131600 3.425557 2.631584 3.175580 3.411078 1.107441 2.929454 5.598500 4.851373 4.114084 3.579495 2.318664 4.258131 2.822704 4.237628 3.777585 3.714610 1.780905 0.000000 5.563874 5.712661 4.065185 2.119097 4.271289 3.400354 4.231445 2.751647 1.100624 4.456848 6.468108 6.498325 4.562698 4.148911 3.560076 5.235705 3.527350 3.716108 3.216799 2.519448 1.785527 1.782356 0.000000 2.092281 5.605098 5.117725 4.168905 2.735702 2.925240 4.163435 4.416839 5.359832 4.802707 1.093435 6.605689 2.836388 2.263047 3.429265 4.478974 4.895210 3.919093 4.540094 5.465774 5.592425 5.518480 6.249594 0.000000 2.090654 5.333821 5.521826 4.717903 2.718650 3.702700 3.841264 5.101816 6.036884 4.819606 1.093878 6.529616 2.389529 3.466176 4.365200 3.713797 4.574776 4.424635 5.561394 5.990288 6.552367 6.092944 6.770655 1.806482 0.000000 1.988272 5.106539 5.261769 5.381040 3.304189 4.020865 4.290365 5.949305 6.452494 4.736272 1.097882 5.995567 3.561825 3.713271 4.251512 4.251099 5.266758 5.496432 6.181819 6.962185 6.787052 6.329089 7.367150 1.801320 1.802339 0.000000 4.464549 2.078773 2.855461 6.233202 4.898402 5.332791 4.092929 7.639939 6.131718 2.782665 5.714947 1.094422 5.893081 6.029099 4.598621 4.230273 4.854012 7.947478 7.972094 8.338357 6.519825 5.166025 6.898806 6.288728 6.391606 5.571663 0.000000 5.310026 2.002361 3.710409 6.897576 5.525022 6.246785 4.323525 8.363500 6.804201 3.255817 6.607188 1.094472 6.344504 7.093270 5.711133 4.145999 4.877654 8.631598 8.887317 8.913375 7.403623 5.791678 7.360835 7.339138 7.044417 6.549893 1.813546 0.000000 5.234077 2.099878 2.510361 5.949585 5.166201 5.461202 4.027150 7.429744 5.530860 2.631521 6.635265 1.094795 6.113206 6.371278 4.748490 4.320130 4.394700 7.903081 7.847719 7.922982 6.007696 4.447470 6.078578 7.138213 7.211928 6.751906 1.801396 1.816076 0.000000 1.1398373 0.6062338 0.4373401 -9.94577 -9.93825 -9.92931 -9.90468 -9.90369 -9.89967 -9.89176 -1.02117 -0.93896 -0.93712 -0.82250 -0.72060 -0.66919 -0.62646 -0.62472 -0.61345 -0.54628 -0.52104 -0.49236 -0.45451 -0.43381 -0.42950 -0.41830 -0.41153 -0.40358 -0.39530 -0.39159 -0.38214 -0.36794 -0.36200 -0.34738 -0.34127 -0.32752 -0.31706 -0.31015 -0.30067 -0.29700 -0.28894 -0.25581 -0.24962 -0.22164 -0.19926 -0.15691 -0.02845 0.06081 0.06422 0.08131 0.09607 0.10726 0.10883 0.11555 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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 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 -18.79207 -18.75399 -18.75039 -13.98482 -10.01879 -9.94577 -9.93825 -9.92931 -9.90468 -9.90369 -9.89967 -9.89176 -1.02117 -0.93896 -0.93712 -0.82250 -0.72060 -0.66919 -0.62646 -0.62472 -0.61345 -0.54628 -0.52104 -0.49236 -0.45451 -0.43381 -0.42950 -0.41830 -0.41153 -0.40358 -0.39530 -0.39159 -0.38214 -0.36794 -0.36200 -0.34738 -0.34127 -0.32752 -0.31706 -0.31015 -0.30067 -0.29700 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13232 0.85944 0.93885 0.90935 1.15955 0.98605 1.29131 0.38351 0.17784 0.44714 1.13237 0.85929 0.95281 0.87464 1.00404 1.24397 1.18765 0.15980 0.45082 0.39251 1.13243 0.85924 0.97054 0.83584 1.28876 1.04522 1.08625 0.43845 0.32756 0.25233 1.15951 0.83082 0.83941 0.75769 0.93271 0.88707 1.15752 0.09459 0.06677 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7.3169 -1.6655 -5.6514 2.8991 1.5129 -0.6317 -65.5910 48.3471 11.3484 0.3051 9.2561 -11.2569 -11.5891 18.7450 5.0181 4.7289 -1871.2313 -1069.0885 -276.8177 102.7530 -30.2586 107.6148 -53.7245 -85.5491 -38.8007 -522.8913 -390.2892 -235.3633 -16.7333 -24.4235 29.4791 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 0 158.09049999999996 AuxInfo=1/0/N:8,9,11,12,7,6,5,10,4,3,1,2/E:(1,2)/CRV:8.3,10.1/rA:29OOO1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s4;s4;s2s3s7;s1;s2;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.551488 0.000000 3.458642 2.323863 0.000000 3.806403 5.137150 3.730519 0.000000 1.473255 3.576441 3.130392 2.502121 0.000000 2.503187 4.461673 3.121082 1.483089 1.550904 0.000000 2.418250 2.400414 2.483230 3.047452 1.543368 2.577482 0.000000 4.517578 6.341238 5.159301 1.475294 3.252606 2.473723 4.046560 0.000000 4.906837 5.729630 3.876518 1.478057 3.742783 2.475251 4.035758 2.455900 0.000000 2.893395 1.397563 1.255485 3.800529 2.562851 3.160287 1.517036 5.080638 4.353059 0.000000 1.462117 4.977461 4.802627 4.448777 2.465530 3.146377 3.743239 4.783589 5.609419 4.346513 0.000000 4.626348 1.482583 2.718855 6.190872 4.827985 5.474307 3.771723 7.511158 6.525052 2.435927 5.996885 0.000000 2.118300 4.361093 4.173174 2.732770 1.115174 2.189765 2.154692 2.971859 4.167651 3.488285 2.620033 5.722490 0.000000 2.718901 5.352643 4.039115 2.159398 2.191923 1.116474 3.531100 2.607037 3.043295 4.120289 2.813422 6.323718 2.565673 0.000000 2.749056 4.113661 2.355112 2.118316 2.158696 1.102195 2.774115 3.374715 2.506429 2.779206 3.587810 4.877196 3.082752 1.792039 0.000000 2.714081 2.387649 3.330944 3.981529 2.181210 3.520078 1.100680 4.769830 5.068107 2.144895 3.945157 3.869741 2.420961 4.354014 3.810520 0.000000 3.356750 3.103220 2.819931 2.587294 2.133141 2.704711 1.107197 3.565036 3.475220 2.140190 4.562047 4.383713 2.483840 3.751559 2.988818 1.805124 0.000000 4.153369 6.235728 5.429554 2.128162 2.953726 2.690490 3.851933 1.104668 3.411920 5.106555 4.286223 7.526743 2.322421 2.754679 3.750413 4.360869 3.511444 0.000000 4.926734 7.118041 5.753873 2.174255 3.875398 2.849603 4.897423 1.120334 2.792294 5.816162 4.933370 8.215346 3.650512 2.557300 3.671224 5.660855 4.544569 1.798008 0.000000 5.477487 6.903675 5.746811 2.121809 4.117300 3.418664 4.629579 1.105154 2.695215 5.671220 5.830732 8.072733 3.782901 3.681749 4.213215 5.303476 3.921268 1.784471 1.799778 0.000000 5.318259 6.530248 4.529041 2.179963 4.331906 2.854522 4.888797 2.798749 1.119041 5.135429 5.805185 7.241845 4.756975 3.040663 2.818435 5.936790 4.469128 3.819021 2.671629 3.134640 0.000000 4.838984 5.093277 3.060255 2.116441 3.807514 2.677244 3.810363 3.401349 1.103301 3.751759 5.746375 5.707019 4.468427 3.431086 2.276576 4.885767 3.330116 4.229200 3.806969 3.682745 1.802097 0.000000 5.802796 6.348043 4.630925 2.121450 4.514374 3.418765 4.620802 2.689926 1.105734 5.031001 6.524958 7.166144 4.779403 4.001035 3.555483 5.574088 3.840333 3.686302 3.123859 2.454473 1.797330 1.790658 0.000000 2.146843 5.622474 4.992622 4.265155 2.851216 2.952192 4.283827 4.533251 5.274832 4.796016 1.108886 6.545150 3.078567 2.273960 3.352649 4.708069 4.968801 4.206778 4.445825 5.630889 5.263711 5.488827 6.242630 0.000000 2.133355 5.495945 5.500231 4.586099 2.697751 3.529756 3.976177 4.620538 5.903994 4.893204 1.111681 6.670532 2.367139 3.188464 4.223778 4.007301 4.676583 3.903214 4.812507 5.606122 6.154505 6.193981 6.702861 1.806217 0.000000 2.057805 5.206138 5.294374 5.484645 3.369168 4.121941 4.431304 5.882736 6.585242 4.819516 1.101776 6.074942 3.591264 3.806561 4.388219 4.490299 5.370183 5.377060 6.011982 6.928683 6.760130 6.621408 7.534141 1.799944 1.804467 0.000000 4.437499 2.130033 2.728783 6.300900 4.881561 5.393189 4.131063 7.637704 6.590468 2.736783 5.695048 1.102854 5.865834 6.107383 4.680881 4.358722 4.859514 7.686929 8.214616 8.306619 7.161362 5.761720 7.356884 6.145478 6.508025 5.665058 0.000000 5.270127 2.058490 3.785005 7.111646 5.569829 6.391987 4.457476 8.371858 7.533582 3.315251 6.588662 1.099030 6.363891 7.225468 5.878355 4.302228 5.097069 8.292485 9.119038 8.917267 8.286096 6.746883 8.137306 7.251975 7.196074 6.550952 1.816555 0.000000 5.310714 2.134536 2.675659 6.210988 5.272273 5.698135 4.119625 7.597877 6.320926 2.720434 6.723289 1.103266 6.188350 6.625480 5.016932 4.374986 4.484737 7.748138 8.320414 8.051496 7.064128 5.402845 6.861455 7.170718 7.393920 6.916913 1.796758 1.817961 0.000000 1.1463764 0.5582029 0.4251751 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= 152 152 152 152 152 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 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= 5671 NPrTT= 28269 LenC2= 5323 LenP2D= 17858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.16D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -594.410018315746 -594.496277783468 -0.086259467722 -594.569662997457 -0.073385213989 -594.094843421796 0.474819575661 -594.617522295535 -0.522678873738 -594.659031199773 -0.041508904239 -594.663295005767 -0.004263805994 -594.663616520828 -0.000321515060 -594.663624741958 -0.000008221130 -594.663626081475 -0.000001339517 -594.663721103280 -0.000095021805 -594.663721245302 -0.000000142022 -594.663721229547 0.000000015755 -594.663721281126 -0.000000051579 -594.663721288941 -0.000000007814 -594.663721289164 -0.000000000223 -594.663721289164 0.000000000000 -594.663721289169 -0.000000000005 -594.663721289 18 5.923541176696e+02 -2.954295477830e+03 9.854904728550e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.78041691e-01 2.99728265e-01 1.96975339e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015777451 0.004349801 -0.002769940 -0.003979997 0.010677161 0.015164457 0.017052397 -0.036624710 -0.054661623 0.012247849 -0.004850495 -0.020268082 -0.003539070 -0.001064399 -0.008356601 -0.004965435 -0.002124758 0.006071631 0.010396524 -0.006461235 0.021077636 -0.009766621 -0.001482083 0.014624693 -0.010255716 0.000140622 0.013295885 -0.015535455 0.030921581 0.047774568 -0.010245227 0.002897114 -0.008058667 -0.005806976 0.000790685 0.001780009 0.000936311 -0.003869097 -0.000054304 0.004570236 -0.001140400 0.003324265 0.003342209 -0.000700761 0.008363401 0.002964588 -0.004436154 -0.007336163 0.000289182 0.003935671 -0.004682369 0.001426002 0.002735331 0.000662270 0.002669354 -0.000068994 -0.010272684 0.000947773 -0.002002589 0.000933042 0.006103540 0.000298139 -0.008858186 0.003886726 0.000516119 0.000104437 0.002032689 -0.003600016 0.001245021 0.011048417 0.002679931 -0.003336856 0.005378856 0.004750683 0.008608015 0.005384717 0.007259193 -0.000325467 -0.002577416 0.001261241 -0.006729848 -0.006114399 -0.000205514 -0.003455546 -0.002113605 -0.004582069 -0.003862993 0.054661623 0.011691564 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.677565050956 -594.677576015092 -0.000010964136 -594.677575993305 0.000000021787 -594.677576041942 -0.000000048638 -594.677576052745 -0.000000010803 -594.677576054605 -0.000000001859 -594.677576054747 -0.000000000142 -594.677576054754 -0.000000000006 -594.677576055 8 5.918331484852e+02 -2.930148698899e+03 9.737209699899e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 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 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 -18.797445 -18.758504 -18.749447 -13.987687 -10.018849 -9.951656 -9.941293 -9.934472 -9.910556 -9.909094 -9.903239 -9.900281 -0.997080 -0.927686 -0.917965 -0.830938 -0.717149 -0.663246 -0.633280 -0.626951 -0.613558 -0.552318 -0.518739 -0.489355 -0.452056 -0.428325 -0.427250 -0.415201 -0.410818 -0.401769 -0.395787 -0.389378 -0.378591 -0.367437 -0.354757 -0.349550 -0.340638 -0.325832 -0.318355 -0.315578 -0.312436 -0.297594 -0.292569 -0.259424 -0.247294 -0.215770 -0.203911 -0.156895 -0.035301 0.051536 0.053015 0.077143 0.092534 0.102018 0.105440 0.109743 0.117076 0.123702 0.126651 0.145685 0.148875 0.157400 0.160988 0.168594 0.175857 0.184133 0.188207 0.189078 0.193958 0.201539 0.206475 0.209830 0.225137 0.226221 0.234716 0.239269 0.248606 0.251795 0.263823 0.274083 0.284633 0.295419 0.306437 0.309819 0.324032 0.333326 0.340665 0.352806 0.369951 0.379368 0.386042 0.405753 0.416496 0.436302 0.450472 0.461008 0.484595 0.491360 0.512250 0.519427 0.561677 0.618500 0.659167 0.690091 0.712614 0.731916 0.770491 0.787715 0.818194 0.824609 0.845117 0.857887 0.867602 0.887375 0.889217 0.919984 0.956971 0.961464 0.974152 0.987933 1.030424 1.045733 1.054381 1.056458 1.063710 1.089561 1.111754 1.115091 1.120563 1.138940 1.153391 1.172075 1.205012 1.246125 1.267695 1.294612 1.391918 1.404908 1.483578 1.665613 1.713133 1.765262 22.400605 22.505483 22.511884 22.532101 22.563206 22.600162 22.650410 22.666559 31.523918 41.509727 41.532335 41.571983 29.116046 29.118186 29.117052 22.050431 15.957771 15.960019 15.958564 15.958792 15.957787 15.957238 15.957939 15.954478 2.488290 2.469666 2.822814 1.762478 1.560098 1.610272 1.422151 1.530097 1.600889 1.613983 1.488777 1.755538 1.352033 1.355700 1.175964 1.244336 1.279307 1.650556 1.428164 1.162267 1.164199 1.418589 1.430239 1.304628 1.066596 1.294436 1.187334 1.368206 1.471339 1.745118 1.917686 2.092014 2.312163 2.407014 2.179531 1.719796 2.287601 1.932435 1.864015 1.214743 1.352557 1.205028 1.324465 1.387413 1.188053 1.197262 1.366016 1.146850 1.409153 1.377882 1.553531 1.328247 1.143310 1.261685 1.224613 1.275145 1.349400 1.223740 1.596691 1.277531 1.397720 1.759056 1.736756 1.220958 1.345388 1.816108 1.304716 1.280360 1.687145 1.900938 1.459128 1.257677 2.018182 1.747809 1.748185 1.978815 1.796230 2.294578 2.437976 2.523673 2.225469 1.786288 2.393464 1.900603 2.239499 1.774063 1.826323 2.761597 1.857583 2.392080 2.276751 2.421330 2.654442 2.501606 2.460115 2.694486 2.581022 2.651695 2.832176 2.816034 2.853864 2.943451 2.897845 2.907869 2.920439 2.783495 2.859735 2.710764 2.748754 2.573551 2.570434 2.590090 2.622547 2.674067 2.702467 2.634905 2.625626 2.696977 2.702068 2.705342 2.884045 2.878389 2.576631 2.847763 3.143491 3.048490 3.870701 5.123547 5.304269 5.230188 57.405374 57.394650 57.392292 57.386067 57.404706 57.396759 57.386926 57.390141 80.072216 105.849009 105.845024 105.842383 5.918331484852D+02 PT1880.100S 2018-01-10T13:29:36.000+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 H H H H H H H H H H H H H H H H H -0.285358 -0.257895 -0.236611 -0.105099 0.033406 -0.440606 -0.517172 -0.637745 -0.660501 0.271049 -0.510312 -0.515396 0.200313 0.204449 0.273223 0.251538 0.240919 0.222865 0.200984 0.226459 0.198573 0.275748 0.218022 0.201786 0.204185 0.234886 0.238814 0.231194 0.238282 0.00000 -9.95166 -9.94129 -9.93447 -9.91056 -9.90909 -9.90324 -9.90028 -0.99708 -0.92769 -0.91797 -0.83094 -0.71715 -0.66325 -0.63328 -0.62695 -0.61356 -0.55232 -0.51874 -0.48936 -0.45206 -0.42833 -0.42725 -0.41520 -0.41082 -0.40177 -0.39579 -0.38938 -0.37859 -0.36744 -0.35476 -0.34955 -0.34064 -0.32583 -0.31836 -0.31558 -0.31244 -0.29759 -0.29257 -0.25942 -0.24729 -0.21577 -0.20391 -0.15690 -0.03530 0.05154 0.05302 0.07714 0.09253 0.10202 0.10544 0.10974 0.11708 0.12370 0.12665 0.14568 0.14888 0.15740 0.16099 0.16859 0.17586 0.18413 0.18821 0.18908 0.19396 0.20154 0.20647 0.20983 0.22514 0.22622 0.23472 0.23927 0.24861 0.25180 0.26382 0.27408 0.28463 0.29542 0.30644 0.30982 0.32403 0.33333 0.34067 0.35281 0.36995 0.37937 0.38604 0.40575 0.41650 0.43630 0.45047 0.46101 0.48459 0.49136 0.51225 0.51943 0.56168 0.61850 0.65917 0.69009 0.71261 0.73192 0.77049 0.78772 0.81819 0.82461 0.84512 0.85789 0.86760 0.88737 0.88922 0.91998 0.95697 0.96146 0.97415 0.98793 1.03042 1.04573 1.05438 1.05646 1.06371 1.08956 1.11175 1.11509 1.12056 1.13894 1.15339 1.17208 1.20501 1.24612 1.26770 1.29461 1.39192 1.40491 1.48358 1.66561 1.71313 1.76526 22.40060 22.50548 22.51188 22.53210 22.56321 22.60016 22.65041 22.66656 31.52392 41.50973 41.53233 41.57198 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 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 -18.79744 -18.75850 -18.74945 -13.98769 -10.01885 -9.95166 -9.94129 -9.93447 -9.91056 -9.90909 -9.90324 -9.90028 -0.99708 -0.92769 -0.91797 -0.83094 -0.71715 -0.66325 -0.63328 -0.62695 -0.61356 -0.55232 -0.51874 -0.48936 -0.45206 -0.42833 -0.42725 -0.41520 -0.41082 -0.40177 -0.39579 -0.38938 -0.37859 -0.36744 -0.35476 -0.34955 -0.34064 -0.32583 -0.31836 -0.31558 -0.31244 -0.29759 -0.29257 -0.25942 -0.24729 -0.21577 -0.20391 -0.15690 -0.03530 0.05154 0.05302 0.07714 0.09253 0.10202 0.10544 0.10974 0.11708 0.12370 0.12665 0.14568 0.14888 0.15740 0.16099 0.16859 0.17586 0.18413 0.18821 0.18908 0.19396 0.20154 0.20647 0.20983 0.22514 0.22622 0.23472 0.23927 0.24861 0.25180 0.26382 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14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13239 0.85938 0.94321 0.92271 1.11741 0.99131 1.29966 0.36908 0.20822 0.44503 1.13244 0.85924 0.95666 0.88631 0.98885 1.23529 1.18303 0.16922 0.44967 0.40190 1.13252 0.85917 0.97452 0.85393 1.28668 1.03431 1.05926 0.45406 0.35575 0.25425 1.15936 0.83101 0.82817 0.72442 1.03828 0.90890 1.06949 0.21155 0.07770 0.25487 1.17452 0.81399 0.74783 0.55130 0.88311 0.75411 0.88266 0.06006 0.01748 0.09014 1.17432 0.81417 0.73060 0.64384 0.92107 0.82300 0.89339 0.19414 0.07686 0.14111 1.17421 0.81412 0.72701 0.66996 0.86982 0.94178 0.89112 0.07945 0.17684 0.15502 1.17430 0.81433 0.73492 0.68629 0.82304 0.94355 0.90593 0.12126 0.23129 0.18575 1.17431 0.81435 0.73478 0.68794 0.95120 0.83982 0.88060 0.23372 0.13150 0.17451 1.17470 0.81393 0.81161 0.24919 0.82605 0.73593 0.85289 0.04787 0.14066 0.07202 1.17437 0.81433 0.74835 0.66537 0.84408 0.83492 0.95073 0.14386 0.14375 0.18946 1.17437 0.81434 0.75139 0.67161 0.78856 0.97473 0.86676 0.12790 0.19831 0.14093 0.51712 0.29412 0.51423 0.29095 0.50946 0.21958 0.50920 0.24536 0.49868 0.25376 0.51531 0.26663 0.50863 0.30059 0.51328 0.25990 0.50980 0.30185 0.51177 0.23246 0.51345 0.27115 0.51411 0.27942 0.51218 0.29170 0.51368 0.25126 0.50990 0.24643 0.51350 0.25561 0.50982 0.25246 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 H H H H H H H H H H H H H H H H H -0.288402 -0.262627 -0.264450 -0.103760 0.024792 -0.412509 -0.499325 -0.620661 -0.622727 0.275149 -0.509224 -0.508907 0.188764 0.194818 0.270965 0.245441 0.247565 0.218060 0.190772 0.226813 0.188350 0.255764 0.215406 0.206471 0.196125 0.235061 0.243667 0.230893 0.237713 0.00000 6.10136509e-01 2.56386797e-01 2.91745888e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5508 0.6517 0.7415 1.8384 -60.9482 -71.2486 -75.3429 1.6909 1.8701 -1.6679 8.2317 -2.0687 -6.1630 1.6909 1.8701 -1.6679 -70.7259 45.9363 12.4267 6.1609 11.1491 -8.4085 -3.8039 16.6211 1.3610 3.7760 -1946.9147 -1030.1708 -316.3007 132.2696 -2.9361 148.7559 -43.4792 -58.9131 -29.0949 -532.8670 -420.4106 -239.5034 -20.4148 -18.1970 42.1071 0 -594.6775761 7.644E-9 2.657E-5 6.1200661,-1.5380433,-4.5820228,1.257124,1.3903791,-1.2400271 C01 [X(C8H17N1O3)] 0.6101365 0.2563868 0.2917459 @ 0.000022242 -0.000054378 0.000004416 -0.000006688 -0.000003516 -0.000011758 -0.000007509 0.000020151 0.000027669 -0.000003367 0.000042179 -0.000077727 -0.000023129 0.000102164 -0.000017674 0.000017605 -0.000115907 0.000082349 0.000024662 -0.000016022 0.000027774 -0.000018632 0.000000091 -0.000001977 -0.000010652 0.000039029 0.000049489 -0.000034074 -0.000016843 -0.000057443 0.000001594 -0.000006322 0.000003446 0.000045039 0.000012893 0.000013361 -0.000007620 -0.000023315 0.000004414 0.000007335 0.000024895 0.000000483 -0.000000211 0.000008315 -0.000025299 -0.000003583 0.000008117 -0.000000338 -0.000006198 0.000006718 -0.000012497 -0.000001909 -0.000005295 0.000009017 0.000005177 -0.000002346 -0.000006900 -0.000006594 -0.000004319 -0.000000615 0.000008539 0.000001167 -0.000006131 0.000005549 -0.000003799 -0.000006530 -0.000004317 -0.000013776 -0.000000586 0.000004764 -0.000005011 0.000000410 0.000003852 -0.000001348 0.000011736 -0.000004643 0.000001118 0.000009342 0.000002726 0.000009460 -0.000010186 -0.000003337 0.000002785 -0.000006595 -0.000006624 -0.000006884 -0.000001649 158.09049999999996 AuxInfo=1/0/N:8,9,11,12,7,6,5,10,4,3,1,2/E:(1,2)/CRV:8.3,10.1/rA:29OOO1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s4;s4;s2s3s7;s1;s2;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000237030 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:8,9,11,12,7,6,5,10,4,3,1,2/E:(1,2)/CRV:8.3,10.1/rA:29OOO1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s4;s4;s2s3s7;s1;s2;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32253.inp" -scrdir="/scratch/" chk=000237030-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 000237030 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 1 1 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 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 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| 0.000184 0.000057 0.112742 0.032130 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.304921e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 769.9170208454 154 356 154 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 158.09049999999996 AuxInfo=1/0/N:8,9,11,12,7,6,5,10,4,3,1,2/E:(1,2)/CRV:8.3,10.1/rA:29OOO1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s4;s4;s2s3s7;s1;s2;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.551488 0.000000 3.458642 2.323863 0.000000 3.806403 5.137150 3.730520 0.000000 1.473256 3.576441 3.130392 2.502121 0.000000 2.503186 4.461672 3.121082 1.483089 1.550904 0.000000 2.418250 2.400415 2.483230 3.047452 1.543368 2.577481 0.000000 4.517578 6.341238 5.159301 1.475294 3.252605 2.473723 4.046559 0.000000 4.906837 5.729629 3.876518 1.478057 3.742782 2.475251 4.035756 2.455901 0.000000 2.893395 1.397562 1.255485 3.800530 2.562851 3.160286 1.517036 5.080637 4.353059 0.000000 1.462118 4.977462 4.802627 4.448778 2.465531 3.146377 3.743239 4.783588 5.609419 4.346513 0.000000 4.626347 1.482582 2.718855 6.190873 4.827985 5.474306 3.771723 7.511158 6.525051 2.435926 5.996885 0.000000 2.118300 4.361093 4.173174 2.732771 1.115174 2.189765 2.154692 2.971858 4.167651 3.488285 2.620033 5.722489 0.000000 2.718901 5.352642 4.039115 2.159398 2.191923 1.116474 3.531099 2.607037 3.043295 4.120289 2.813422 6.323717 2.565674 0.000000 2.749055 4.113661 2.355112 2.118316 2.158695 1.102195 2.774114 3.374714 2.506428 2.779206 3.587810 4.877196 3.082752 1.792038 0.000000 2.714081 2.387648 3.330944 3.981529 2.181211 3.520077 1.100681 4.769830 5.068106 2.144895 3.945158 3.869740 2.420961 4.354014 3.810520 0.000000 3.356749 3.103220 2.819931 2.587294 2.133140 2.704710 1.107196 3.565035 3.475219 2.140190 4.562047 4.383712 2.483840 3.751558 2.988817 1.805124 0.000000 4.153369 6.235727 5.429554 2.128162 2.953726 2.690490 3.851932 1.104668 3.411920 5.106555 4.286223 7.526742 2.322421 2.754680 3.750412 4.360869 3.511443 0.000000 4.926734 7.118041 5.753873 2.174255 3.875398 2.849603 4.897423 1.120335 2.792295 5.816163 4.933370 8.215346 3.650512 2.557300 3.671224 5.660855 4.544569 1.798008 0.000000 5.477487 6.903675 5.746811 2.121808 4.117300 3.418665 4.629578 1.105154 2.695216 5.671220 5.830732 8.072732 3.782902 3.681750 4.213215 5.303476 3.921268 1.784472 1.799778 0.000000 5.318259 6.530248 4.529042 2.179963 4.331907 2.854523 4.888797 2.798750 1.119041 5.135430 5.805186 7.241845 4.756975 3.040664 2.818436 5.936790 4.469128 3.819022 2.671630 3.134641 0.000000 4.838984 5.093277 3.060255 2.116441 3.807514 2.677245 3.810362 3.401349 1.103300 3.751759 5.746375 5.707019 4.468427 3.431086 2.276576 4.885766 3.330115 4.229200 3.806969 3.682744 1.802097 0.000000 5.802796 6.348043 4.630926 2.121450 4.514374 3.418766 4.620802 2.689926 1.105735 5.031001 6.524959 7.166145 4.779403 4.001035 3.555484 5.574088 3.840333 3.686302 3.123859 2.454473 1.797331 1.790658 0.000000 2.146844 5.622474 4.992623 4.265156 2.851217 2.952192 4.283828 4.533250 5.274832 4.796017 1.108886 6.545150 3.078568 2.273961 3.352649 4.708070 4.968801 4.206777 4.445825 5.630890 5.263712 5.488828 6.242631 0.000000 2.133356 5.495945 5.500232 4.586099 2.697751 3.529756 3.976177 4.620537 5.903993 4.893204 1.111682 6.670532 2.367139 3.188464 4.223778 4.007301 4.676582 3.903213 4.812506 5.606122 6.154506 6.193981 6.702861 1.806216 0.000000 2.057806 5.206138 5.294374 5.484645 3.369168 4.121940 4.431305 5.882736 6.585242 4.819516 1.101776 6.074942 3.591264 3.806561 4.388219 4.490300 5.370183 5.377059 6.011982 6.928683 6.760130 6.621408 7.534141 1.799944 1.804466 0.000000 4.437499 2.130033 2.728782 6.300900 4.881561 5.393188 4.131063 7.637703 6.590467 2.736782 5.695048 1.102854 5.865833 6.107382 4.680881 4.358722 4.859513 7.686928 8.214616 8.306618 7.161362 5.761720 7.356884 6.145478 6.508025 5.665058 0.000000 5.270128 2.058490 3.785005 7.111647 5.569830 6.391987 4.457477 8.371858 7.533581 3.315252 6.588663 1.099030 6.363891 7.225468 5.878355 4.302228 5.097070 8.292485 9.119039 8.917267 8.286096 6.746883 8.137307 7.251976 7.196074 6.550953 1.816555 0.000000 5.310713 2.134536 2.675659 6.210988 5.272272 5.698134 4.119625 7.597876 6.320925 2.720433 6.723289 1.103267 6.188350 6.625480 5.016932 4.374985 4.484737 7.748137 8.320413 8.051495 7.064127 5.402845 6.861455 7.170719 7.393920 6.916913 1.796758 1.817961 0.000000 C8H17NO3 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 0 158.09049999999996 AuxInfo=1/0/N:8,9,11,12,7,6,5,10,4,3,1,2/E:(1,2)/CRV:8.3,10.1/rA:29OOO1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s4;s4;s2s3s7;s1;s2;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1463764 0.5582029 0.4251751 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= 5671 NPrTT= 28269 LenC2= 5323 LenP2D= 17858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.16D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -594.424016945354 -594.503103589760 -0.079086644406 -594.544332743189 -0.041229153430 -594.221068020921 0.323264722268 -594.651458373398 -0.430390352477 -594.675155426328 -0.023697052929 -594.677298085555 -0.002142659227 -594.677384888432 -0.000086802877 -594.677392506869 -0.000007618437 -594.677539210041 -0.000146703172 -594.677539373069 -0.000000163028 -594.677539355647 0.000000017422 -594.677539396977 -0.000000041329 -594.677539409341 -0.000000012364 -594.677539409427 -0.000000000086 -594.677539409454 -0.000000000027 -594.677539409452 0.000000000002 -594.677539409 17 5.918333491937e+02 -2.930148959422e+03 9.737210499736e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181804. IVT= 91864 IEndB= 91864 NGot= 939524096 MDV= 868204153 LenX= 868204153 LenY= 868179996 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= 11935 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73098423. 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= 11935 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= 5.65D-15 1.11D-09 XBig12= 1.12D+02 4.04D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.65D-15 1.11D-09 XBig12= 2.51D+01 1.64D+00. 87 vectors produced by pass 2 Test12= 5.65D-15 1.11D-09 XBig12= 5.92D-02 3.00D-02. 87 vectors produced by pass 3 Test12= 5.65D-15 1.11D-09 XBig12= 1.23D-05 3.66D-04. 40 vectors produced by pass 4 Test12= 5.65D-15 1.11D-09 XBig12= 5.52D-10 2.72D-06. 3 vectors produced by pass 5 Test12= 5.65D-15 1.11D-09 XBig12= 5.59D-14 3.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 391 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.810 -1.701 103.915 0.189 1.422 88.265 175.103 -7.069 156.835 -5.295 11.283 156.692 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1176.200S 2018-01-10T13:34:37.000+01:00 -18.79745 -18.75849 -18.74944 -13.98769 -10.01884 -9.95165 -9.94130 -9.93447 -9.91055 -9.90909 -9.90324 -9.90028 -0.99708 -0.92768 -0.91796 -0.83094 -0.71715 -0.66325 -0.63328 -0.62695 -0.61356 -0.55232 -0.51874 -0.48936 -0.45206 -0.42832 -0.42724 -0.41520 -0.41082 -0.40177 -0.39579 -0.38938 -0.37859 -0.36743 -0.35475 -0.34955 -0.34063 -0.32583 -0.31836 -0.31558 -0.31244 -0.29759 -0.29257 -0.25942 -0.24729 -0.21577 -0.20391 -0.15690 -0.03530 0.05154 0.05302 0.07715 0.09254 0.10202 0.10545 0.10974 0.11708 0.12371 0.12665 0.14569 0.14889 0.15740 0.16099 0.16859 0.17585 0.18414 0.18820 0.18909 0.19396 0.20154 0.20648 0.20983 0.22515 0.22623 0.23472 0.23928 0.24860 0.25179 0.26382 0.27409 0.28462 0.29541 0.30648 0.30984 0.32403 0.33332 0.34068 0.35282 0.37003 0.37939 0.38604 0.40576 0.41647 0.43631 0.45047 0.46105 0.48461 0.49137 0.51224 0.51945 0.56170 0.61850 0.65914 0.69009 0.71261 0.73192 0.77050 0.78774 0.81821 0.82463 0.84513 0.85788 0.86761 0.88740 0.88922 0.91999 0.95698 0.96146 0.97415 0.98793 1.03044 1.04573 1.05439 1.05646 1.06372 1.08957 1.11176 1.11510 1.12057 1.13893 1.15339 1.17208 1.20499 1.24612 1.26769 1.29460 1.39189 1.40491 1.48356 1.66563 1.71314 1.76527 22.40061 22.50549 22.51188 22.53211 22.56321 22.60017 22.65042 22.66656 31.52391 41.50973 41.53234 41.57199 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 H H H H H H H H H H H H H H H H H -0.288372 -0.262638 -0.264527 -0.103937 0.024844 -0.412264 -0.499468 -0.620509 -0.622705 0.275295 -0.509243 -0.508926 0.188737 0.194775 0.270897 0.245502 0.247564 0.218035 0.190731 0.226781 0.188353 0.255743 0.215424 0.206447 0.196121 0.235063 0.243654 0.230901 0.237725 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N C C C C C C C C -0.288372 -0.262638 -0.264527 -0.103937 0.213581 0.053408 -0.006403 0.015038 0.036815 0.275295 0.128387 0.203353 0.00000 5.54890364e-01 4.08196949e-01 2.20169481e-01 1.23810485e+02 -1.70128602e+00 1.03914937e+02 1.89126701e-01 1.42212244e+00 8.82646587e+01 -14.5619 -7.0905 -0.0008 -0.0005 0.0006 10.8802 28.3929 38.2478 51.8563 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 28.0832 38.1066 51.6996 62.8885 78.4471 102.8657 131.9888 156.0676 174.4118 191.0078 221.5612 241.1832 260.3724 270.8003 304.2810 359.9152 380.7436 399.3278 416.4011 468.3414 529.6526 577.6422 716.8720 781.2593 816.7105 842.9997 871.3699 951.4863 982.7606 1022.7629 1033.9262 1039.6307 1055.0974 1088.0642 1092.4610 1107.4909 1111.3905 1132.2640 1140.9030 1148.5852 1151.5314 1189.1015 1243.2773 1263.9431 1275.2488 1306.2785 1327.1533 1352.0805 1376.7410 1419.6205 1421.3779 1432.2308 1433.1842 1440.8943 1451.3801 1457.6609 1463.8686 1464.7225 1467.5790 1474.0301 1477.2207 1479.6612 1487.8872 1633.2498 2850.2470 2865.3178 2893.8108 2919.2551 2930.0191 3003.3691 3008.8914 3009.1279 3017.9409 3020.2074 3072.7448 3077.4411 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