Gaussian 09 GINC-KIMIK2108 CBGUSER 000154365 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.1479999999999 0 1 AuxInfo=1/0/N:13,14,8,12,15,5,11,16,6,10,9,4,7,17,1,2,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:33OOO1C3CC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s6;s8;s7;s9s11;s10;s10;s9;s15;s2s3s16;s5;s5;s6;s8;s11;s12;s13;s13;s13;s14;s14;s14;s15;s1;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1398.inp" -scrdir="/scratch/" chk=000154365.chk nprocshared=8 mem=21GB #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 000154365 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 7 31 17 33 17 5 6 7 8 18 19 9 20 11 10 21 12 15 13 14 12 22 23 24 25 26 27 28 29 16 30 17 32 1.3625 0.9726 1.3535 0.981 1.2193 1.5083 1.3874 1.3871 1.5028 1.0991 1.0925 1.3949 1.0862 1.395 1.3468 1.0898 1.3948 1.4544 1.5024 1.5057 1.3949 1.0868 1.0873 1.0949 1.0946 1.0947 1.0895 1.0964 1.0952 1.3517 1.0881 1.4766 1.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 7 17 5 5 6 4 4 4 8 8 18 4 4 9 1 1 4 5 5 10 6 6 12 8 8 13 7 7 12 9 9 11 10 10 10 24 24 25 10 10 10 27 27 28 9 9 16 15 15 17 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 31 33 6 7 7 8 18 19 18 19 19 9 20 20 4 11 11 10 21 21 12 15 15 13 14 14 12 22 22 11 23 23 24 25 26 25 26 26 27 28 29 28 29 29 16 30 30 17 32 32 3 16 16 109.06 111.9897 118.7462 120.1666 121.0872 112.3685 108.8429 109.845 107.2632 114.5793 103.3891 119.4571 118.7196 121.8138 121.3047 119.2369 119.4584 127.9048 114.9536 117.1402 119.9987 120.0274 119.9739 125.2767 120.3851 114.3365 119.997 120.777 119.226 120.0015 121.0554 118.9431 111.558 110.4012 110.4745 107.8032 107.7753 108.7216 115.5457 109.6019 109.8037 105.6982 108.0727 107.7994 125.3157 115.4316 119.249 120.0817 122.9625 116.9421 124.846 108.6955 126.4585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 33 33 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 18 18 19 19 4 4 20 20 1 1 4 4 5 5 21 21 6 6 15 15 6 6 12 12 8 8 8 14 14 14 8 8 8 13 13 13 7 7 22 22 9 9 30 30 15 15 32 32 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 7 7 17 17 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 4 11 3 16 8 18 19 8 18 19 9 20 9 20 1 11 1 11 10 21 10 21 10 21 12 15 12 15 12 22 12 22 13 14 13 14 11 23 11 23 16 30 16 30 24 25 26 24 25 26 27 28 29 27 28 29 9 23 9 23 17 32 17 32 2 3 2 3 -179.8994 0.1118 -0.0162 -179.9572 -89.9933 28.6607 141.1983 90.046 -151.2999 -38.7624 -179.953 -1.0455 0.0073 178.9148 -0.0384 179.9504 -179.9981 -0.0093 -119.1209 61.3282 121.3006 -58.2504 7.1718 -172.3792 -0.0046 -179.9934 -178.8771 1.1341 179.9977 -0.0213 0.0086 179.9896 180.0 -0.4922 -0.4576 179.0503 0.0041 -179.8998 179.9929 0.089 19.9828 -160.7204 -160.006 19.2907 0.7975 120.6445 -119.0634 -178.7365 -58.8896 61.4026 15.4468 134.6918 -107.0708 -164.9942 -45.7492 72.4882 -0.0061 179.8998 -179.9874 -0.0815 179.5395 0.9262 0.2674 -178.3459 -179.4275 0.6328 -0.7326 179.3276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 7830 LenP2D= 25460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.99D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00264 0.00447 0.00722 0.00736 0.01076 0.01404 0.01587 0.01725 0.01911 0.01966 0.02041 0.02117 0.02156 0.02159 0.02161 0.02167 0.02213 0.02247 0.02303 0.02312 0.02711 0.02900 0.05312 0.05965 0.06514 0.06991 0.07073 0.07257 0.07344 0.09853 0.13305 0.14320 0.15833 0.15932 0.15987 0.15998 0.16000 0.16002 0.16006 0.16018 0.16026 0.16105 0.16147 0.16279 0.16430 0.21177 0.21913 0.22026 0.22301 0.22441 0.23415 0.23740 0.24427 0.24784 0.25001 0.25137 0.25531 0.26084 0.28476 0.31500 0.31801 0.32277 0.33415 0.33870 0.34068 0.34136 0.34256 0.34307 0.34319 0.34546 0.34573 0.34877 0.35079 0.35141 0.35244 0.35347 0.35717 0.36176 0.37738 0.42418 0.43255 0.46033 0.46703 0.47010 0.47575 0.50799 0.51355 0.52582 0.53098 0.55018 0.58268 0.90296 RFO step: Lambda=-1.47104825D-08. 1 2 3 0.00421117 0.00001151 0.00000000 0.00000978 0.00000002 0.00000002 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 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 2.65153 1.87004 2.66877 1.88042 2.37971 2.88084 2.65790 2.69561 2.88057 2.09461 2.08308 2.69743 2.07171 2.67355 2.57741 2.08060 2.68959 2.76377 2.87495 2.86904 2.65751 2.07443 2.07150 2.08593 2.09465 2.09462 2.08045 2.09330 2.09498 2.59160 2.07949 2.77672 2.06705 1.93761 1.89164 2.12462 2.10477 2.05345 1.95216 1.89075 1.91676 1.90092 1.92885 1.87216 2.13925 2.05822 2.08572 2.03558 2.13080 2.11675 2.23045 1.99494 2.05779 2.05804 2.15382 2.07131 2.10229 2.17803 2.00286 2.08887 2.09854 2.09578 2.10996 2.08426 2.08896 1.95340 1.93831 1.93547 1.88627 1.88698 1.85987 1.97112 1.92366 1.93250 1.87841 1.89297 1.86103 2.22722 2.03080 2.02517 2.10094 2.15204 2.03020 2.11675 1.93575 2.23068 -3.13235 0.02028 0.00090 -3.14014 -1.63972 0.45559 2.49520 1.47324 -2.71463 -0.67502 3.10459 -0.03845 -0.00918 3.13096 0.04713 -3.10541 -3.12195 0.00869 -2.10886 1.03078 2.08497 -1.05856 0.03254 -3.11100 0.00240 3.13946 -3.13772 -0.00066 3.12856 -0.01012 -0.00148 -3.14017 -3.12578 0.01251 0.01782 -3.12708 0.00522 3.14135 -3.13206 0.00406 -0.00478 3.13827 3.13225 -0.00789 0.02640 2.13625 -2.08238 -3.11220 -1.00235 1.06221 0.17127 2.27285 -1.95544 -2.97346 -0.87188 1.18302 -0.00566 3.14142 3.13303 -0.00308 -3.13903 0.00025 0.00112 3.14040 3.13927 -0.00172 -0.00017 -3.14116 0.00000 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-0.00267 -0.00252 -0.00253 -0.00260 -0.00245 -0.00245 0.00010 0.00004 0.00003 -0.00004 0.00000 0.00007 0.00007 0.00015 -0.00255 -0.00252 -0.00260 -0.00257 -0.00268 -0.00265 -0.00017 -0.00029 -0.00011 -0.00022 -0.00009 -0.00002 -0.00017 -0.00010 -0.00029 -0.00018 -0.00032 -0.00021 0.00015 0.00006 0.00026 0.00017 -0.00048 -0.00035 -0.00060 -0.00047 -0.00081 -0.00080 -0.00073 -0.00091 -0.00090 -0.00083 -0.00670 -0.00665 -0.00669 -0.00659 -0.00654 -0.00658 0.00002 0.00011 -0.00005 0.00004 0.00019 0.00001 0.00006 -0.00012 -0.00017 -0.00011 0.00000 0.00005 -0.00001 0.00001 -0.00007 -0.00001 0.00000 0.00006 0.00002 0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00003 0.00001 0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00003 0.00000 -0.00002 0.00003 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00005 0.00003 -0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00010 -0.00002 -0.00008 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0.00001 -0.00008 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00005 0.00007 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00005 0.00000 0.00001 -0.00002 0.00000 -0.00004 -0.00005 -0.00008 0.00016 -0.00007 0.00009 0.00002 -0.00003 0.00001 -0.00005 0.00008 -0.00003 0.00014 -0.00008 -0.00007 -0.00002 0.00001 0.00002 -0.00006 0.00020 -0.00014 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00006 -0.00001 -0.00005 0.00000 0.00027 0.00000 -0.00017 -0.00008 -0.00003 -0.00001 -0.00005 0.00001 0.00004 0.00001 0.00003 -0.00004 0.00004 -0.00007 0.00002 -0.00007 -0.00014 0.00000 0.00006 -0.00241 -0.00227 -0.00224 -0.00239 -0.00224 -0.00221 0.00011 0.00007 0.00009 0.00004 0.00000 0.00006 0.00002 0.00009 -0.00227 -0.00239 -0.00229 -0.00242 -0.00245 -0.00257 -0.00019 -0.00030 -0.00015 -0.00025 -0.00008 -0.00009 -0.00015 -0.00015 -0.00048 -0.00025 -0.00035 -0.00012 0.00013 0.00011 0.00023 0.00021 -0.00048 -0.00031 -0.00058 -0.00041 -0.00120 -0.00121 -0.00117 -0.00141 -0.00142 -0.00137 -0.00754 -0.00745 -0.00757 -0.00733 -0.00724 -0.00736 0.00003 0.00005 0.00004 0.00006 0.00016 0.00007 -0.00001 -0.00010 -0.00014 -0.00009 -0.00005 0.00000 2.65143 1.87005 2.66880 1.88041 2.37968 2.88085 2.65789 2.69565 2.88052 2.09462 2.08309 2.69744 2.07172 2.67357 2.57743 2.08061 2.68960 2.76379 2.87496 2.86896 2.65751 2.07444 2.07151 2.08593 2.09465 2.09463 2.08040 2.09336 2.09496 2.59159 2.07949 2.77675 2.06705 1.93766 1.89164 2.12463 2.10476 2.05346 1.95212 1.89071 1.91669 1.90108 1.92877 1.87225 2.13927 2.05819 2.08573 2.03553 2.13088 2.11673 2.23059 1.99487 2.05772 2.05802 2.15383 2.07133 2.10223 2.17822 2.00273 2.08888 2.09851 2.09579 2.10997 2.08425 2.08895 1.95338 1.93832 1.93553 1.88627 1.88694 1.85987 1.97140 1.92367 1.93233 1.87833 1.89295 1.86102 2.22716 2.03080 2.02521 2.10095 2.15207 2.03016 2.11679 1.93568 2.23071 -3.13243 0.02015 0.00091 -3.14008 -1.64213 0.45332 2.49296 1.47086 -2.71687 -0.67723 3.10470 -0.03838 -0.00909 3.13101 0.04713 -3.10535 -3.12193 0.00878 -2.11113 1.02839 2.08268 -1.06098 0.03009 -3.11358 0.00220 3.13917 -3.13787 -0.00091 3.12848 -0.01021 -0.00163 -3.14032 -3.12626 0.01225 0.01747 -3.12720 0.00536 3.14146 -3.13183 0.00427 -0.00525 3.13796 3.13167 -0.00830 0.02520 2.13503 -2.08355 -3.11361 -1.00377 1.06083 0.16373 2.26540 -1.96301 -2.98079 -0.87912 1.17566 -0.00563 3.14147 3.13306 -0.00302 -3.13887 0.00032 0.00111 3.14030 3.13913 -0.00181 -0.00022 -3.14116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.022248 0.004211 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.613043e-07 Optimization completed on the basis of negligible forces. -- 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 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 7 31 17 33 17 5 6 7 8 18 19 9 20 11 10 21 12 15 13 14 12 22 23 24 25 26 27 28 29 16 30 17 32 1.4031 0.9896 1.4123 0.9951 1.2593 1.5245 1.4065 1.4265 1.5243 1.1084 1.1023 1.4274 1.0963 1.4148 1.3639 1.101 1.4233 1.4625 1.5214 1.5182 1.4063 1.0977 1.0962 1.1038 1.1084 1.1084 1.1009 1.1077 1.1086 1.3714 1.1004 1.4694 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A51 A52 A53 7 17 5 5 6 4 4 4 8 8 18 4 4 9 1 1 4 5 5 10 6 6 12 8 8 13 7 7 12 9 9 11 10 10 10 24 24 25 10 10 10 27 27 28 9 9 16 15 15 17 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 31 33 6 7 7 8 18 19 18 19 19 9 20 20 4 11 11 10 21 21 12 15 15 13 14 14 12 22 22 11 23 23 24 25 26 25 26 26 27 28 29 28 29 29 16 30 30 17 32 32 3 16 16 111.017 108.3828 121.7317 120.5946 117.6543 111.8506 108.3322 109.8224 108.9149 110.5148 107.2671 122.5698 117.9273 119.5029 116.6302 122.0856 121.2811 127.7954 114.3019 117.9026 117.917 123.4051 118.6775 120.4524 124.7917 114.7557 119.6832 120.2372 120.0794 120.8919 119.4191 119.6883 111.9217 111.0567 110.8944 108.0754 108.1162 106.563 112.9371 110.2177 110.7243 107.6248 108.4595 106.6294 127.6101 116.3561 116.0337 120.3748 123.303 116.3221 121.2808 110.9103 127.8088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 33 33 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 18 18 19 19 4 4 20 20 1 1 4 4 5 5 21 21 6 6 15 15 6 6 12 12 8 8 8 14 14 14 8 8 8 13 13 13 7 7 22 22 9 9 30 30 15 15 32 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 7 7 17 17 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 4 11 3 16 8 18 19 8 18 19 9 20 9 20 1 11 1 11 10 21 10 21 10 21 12 15 12 15 12 22 12 22 13 14 13 14 11 23 11 23 16 30 16 30 24 25 26 24 25 26 27 28 29 27 28 29 9 23 9 23 17 32 17 32 2 3 2 -179.4706 1.1622 0.0517 -179.9166 -93.9491 26.1035 142.9646 84.4105 -155.5369 -38.6759 177.88 -2.2031 -0.5258 179.3911 2.7006 -177.9268 -178.8746 0.4981 -120.8289 59.0596 119.4603 -60.6513 1.8642 -178.2474 0.1374 179.8779 -179.7782 -0.0377 179.2532 -0.5801 -0.0849 -179.9182 -179.094 0.7165 1.021 -179.1685 0.2993 179.9859 -179.4537 0.2329 -0.2737 179.8094 179.4649 -0.452 1.5128 122.398 -119.3114 -178.3159 -57.4306 60.8599 9.813 130.225 -112.0383 -170.3669 -49.9549 67.7818 -0.3243 179.9899 179.5092 -0.1766 -179.8532 0.0145 0.064 179.9316 179.867 -0.0987 -0.0096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:13,14,8,12,15,5,11,16,6,10,9,4,7,17,1,2,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:33OOO1C3CC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s6;s8;s7;s9s11;s10;s10;s9;s15;s2s3s16;s5;s5;s6;s8;s11;s12;s13;s13;s13;s14;s14;s14;s15;s1;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.696338 0.000000 8.490538 2.281391 0.000000 2.396761 6.446611 6.547360 0.000000 2.856438 7.134972 7.613303 1.508293 0.000000 3.665715 5.085962 5.196550 1.387422 2.492532 0.000000 1.362464 7.382268 7.128402 1.387146 2.510353 2.415901 0.000000 3.492702 7.444385 8.176525 2.501694 1.502778 3.310446 3.329471 0.000000 4.152167 4.792688 4.338881 2.402981 3.777528 1.394939 2.789784 4.540289 0.000000 3.810230 8.718198 9.463496 3.598860 2.561077 4.579215 4.081518 1.346818 5.733255 0.000000 2.378855 7.183401 6.529621 2.402810 3.789328 2.789705 1.394999 4.554215 2.415968 5.344169 0.000000 3.653944 5.986331 5.161532 2.774590 4.282807 2.415938 2.416117 5.050200 1.394764 6.055166 1.394934 0.000000 5.059043 9.294423 10.214342 4.866843 3.957790 5.681338 5.319138 2.531441 6.759151 1.502371 6.457731 7.099129 0.000000 3.557586 9.881000 10.450206 4.108926 3.033765 5.331982 4.273808 2.476371 6.446834 1.505676 5.603324 6.560854 2.527562 0.000000 5.606510 3.564873 2.884850 3.735679 4.959719 2.468081 4.244140 5.635339 1.454356 6.891790 3.746517 2.467265 7.805674 7.738329 0.000000 6.485539 2.300781 2.409702 4.340384 5.283089 2.962843 5.145312 5.781238 2.492985 7.079073 4.889884 3.712243 7.860043 8.095303 1.351674 0.000000 7.919936 1.353545 1.219302 5.808623 6.732461 4.427565 6.567798 7.203577 3.830522 8.497491 6.181083 4.896282 9.204856 9.552343 2.451130 1.476567 0.000000 3.852909 6.689830 7.358520 2.133997 1.099144 2.597070 3.356236 2.108749 3.969824 3.232083 4.503255 4.746179 4.522752 3.772699 4.927405 5.042701 6.416772 0.000000 2.581996 8.092877 8.448726 2.141784 1.092484 3.311837 2.685014 2.194914 4.481776 2.788441 4.040714 4.771327 4.287211 2.674576 5.742373 6.187983 7.630787 1.719813 0.000000 4.528616 4.511751 5.047181 2.133817 2.660669 1.086225 3.387527 3.347460 2.173308 4.691378 3.875428 3.412078 5.711802 5.583254 2.716296 2.700574 4.105945 2.346819 3.584096 0.000000 4.255088 6.685405 7.601109 2.834330 2.197262 3.205175 3.817544 1.089826 4.377743 2.083452 4.844128 5.075440 2.723757 3.454781 5.266234 5.211009 6.566254 2.494973 3.122677 3.043112 0.000000 2.628963 8.107035 7.265704 3.394147 4.670967 3.876394 2.162999 5.371281 3.395522 5.987506 1.086760 2.146448 7.051152 6.075827 4.612065 5.825855 7.039013 5.461922 4.766792 4.962170 5.734451 0.000000 4.520426 6.166723 4.967936 3.861804 5.370069 3.408351 3.394288 6.102545 2.166198 7.079069 2.143882 1.087349 8.063428 7.576678 2.702316 4.017916 4.953818 5.814313 5.835912 4.324870 6.077344 2.451765 0.000000 5.552728 8.609934 9.667153 4.958289 4.186422 5.525569 5.561820 2.683775 6.558874 2.159804 6.589493 7.032966 1.094894 3.476890 7.449437 7.356756 8.622911 4.625386 4.754271 5.440631 2.416614 7.263988 7.962431 0.000000 5.852154 10.014153 11.061508 5.682754 4.579305 6.509512 6.196690 3.239820 7.670455 2.145186 7.406873 8.067151 1.094611 2.784300 8.698636 8.684145 10.010733 4.999291 4.779122 6.439181 3.481175 8.006204 9.059809 1.769134 0.000000 5.064837 9.909701 10.679891 5.279865 4.574089 6.170712 5.471710 3.232355 7.108439 2.146138 6.510934 7.258544 1.094657 2.804589 8.212070 8.381584 9.733324 5.301825 4.825210 6.358083 3.471114 6.958579 8.156348 1.768858 1.779223 0.000000 2.792338 9.742449 10.124007 3.610736 2.659090 4.930854 3.625797 2.678181 5.988826 2.206523 4.969821 6.004885 3.488740 1.089460 7.340657 7.828861 9.299447 3.458725 1.987877 5.296626 3.758085 5.403806 7.013129 4.337015 3.840713 3.736943 0.000000 3.757873 10.608574 11.087313 4.758493 3.912450 6.017755 4.660793 3.260585 7.004248 2.139376 5.879558 6.945288 2.679676 1.096440 8.335761 8.769811 10.230216 4.761607 3.565559 6.383441 4.143547 6.188832 7.895429 3.714137 2.964536 2.513571 1.742271 0.000000 4.509009 10.448040 11.157803 4.904076 3.630569 6.066242 5.206832 3.107657 7.271649 2.140980 6.571832 7.488067 2.883732 1.095169 8.513845 8.777158 10.212024 4.126948 3.183203 6.175813 4.024804 7.075741 8.528376 3.849183 2.713040 3.317534 1.768219 1.770791 0.000000 6.149796 3.950770 2.581639 4.545577 5.868131 3.395200 4.812618 6.609359 2.158307 7.832759 4.036333 2.653397 8.764768 8.602498 1.088110 2.109090 2.643906 5.883235 6.564068 3.754980 6.291891 4.718320 2.449437 8.434703 9.686097 9.104769 8.137518 9.148368 9.414407 0.000000 0.972613 9.249261 8.838306 3.192624 3.819218 4.330991 1.915140 4.401586 4.555811 4.625912 2.380155 3.769549 5.767815 4.283857 5.986225 6.989561 8.376978 4.801016 3.525843 5.282969 5.116558 2.200446 4.456062 6.276605 6.583378 5.624253 3.530092 4.287400 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13222 0.85949 0.94552 0.88523 1.10343 1.10964 1.27329 0.32816 0.29358 0.47514 1.13229 0.85942 0.95235 0.86941 1.11907 1.09233 1.26707 0.31588 0.28943 0.51487 1.13246 0.85924 0.97279 0.83348 1.18041 1.18907 1.03847 0.30169 0.35335 0.37350 1.17430 0.81384 0.75415 0.36026 0.93173 0.88041 0.81399 -0.13437 -0.11143 0.12877 1.17416 0.81412 0.72036 0.72542 0.92204 0.89807 0.89898 0.17993 0.13753 0.16108 1.17432 0.81385 0.75089 0.56472 0.92476 0.90999 0.80905 0.14333 0.23301 0.22248 1.17434 0.81381 0.77535 0.28932 0.78685 0.94182 0.84994 0.04071 0.00892 0.15197 1.17440 0.81402 0.74906 0.48819 0.92728 0.84190 0.83754 0.08241 0.22398 0.17497 1.17427 0.81391 0.75718 0.36512 0.91803 0.90764 0.82378 -0.14972 -0.22324 0.08668 1.17445 0.81408 0.75827 0.34726 0.91864 0.82381 0.81643 -0.07109 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56.4552 1.5640 9.0438 -3.7819 19.2067 1.9360 -6601.2654 -1407.5983 -324.9960 522.4646 -75.9174 182.5384 -50.3011 11.1113 -3.2239 -1079.1584 -1130.9923 -315.7541 -18.0562 -15.3425 18.1373 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 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:13,14,8,12,15,5,11,16,6,10,9,4,7,17,1,2,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:33OOO1C3CC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s6;s8;s7;s9s11;s10;s10;s9;s15;s2s3s16;s5;s5;s6;s8;s11;s12;s13;s13;s13;s14;s14;s14;s15;s1;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.947865 0.000000 8.636839 2.329617 0.000000 2.407864 6.687086 6.727561 0.000000 2.832516 7.442863 7.866200 1.524476 0.000000 3.685676 5.296029 5.362692 1.406499 2.560798 0.000000 1.403127 7.599336 7.233925 1.426456 2.563664 2.423926 0.000000 3.397478 7.994607 8.489426 2.525351 1.524331 3.418120 3.333334 0.000000 4.239974 4.916685 4.401486 2.485420 3.886680 1.427417 2.837654 4.661477 0.000000 3.710083 9.335423 9.795904 3.646566 2.594624 4.703745 4.102306 1.363904 5.875147 0.000000 2.465626 7.368802 6.581900 2.476319 3.870525 2.814130 1.414782 4.582158 2.461426 5.382180 0.000000 3.737672 6.132068 5.191265 2.851856 4.375811 2.442453 2.439218 5.116941 1.423271 6.136245 1.406294 0.000000 4.957960 9.976023 10.494329 4.878074 3.968574 5.757944 5.303190 2.505607 6.841063 1.521358 6.442929 7.118525 0.000000 3.576830 10.455836 10.826215 4.257713 3.164695 5.529981 4.416169 2.555064 6.673927 1.518232 5.753861 6.741045 2.560077 0.000000 5.702156 3.657092 2.940852 3.837791 5.104716 2.544643 4.299540 5.815485 1.462525 7.090805 3.782284 2.482435 7.945979 8.003802 0.000000 6.644478 2.373769 2.452251 4.492498 5.486051 3.087149 5.270951 6.141475 2.543207 7.479532 4.996097 3.787841 8.263554 8.501620 1.371418 0.000000 8.057963 1.412253 1.259289 5.955486 6.946222 4.552294 6.668820 7.559768 3.863761 8.893574 6.247172 4.933300 9.600340 9.954950 2.465313 1.469376 0.000000 3.853688 6.929480 7.639266 2.148389 1.108422 2.665419 3.423747 2.155830 4.080277 3.281521 4.603033 4.854261 4.542223 3.904834 5.081212 5.201212 6.612961 0.000000 2.525860 8.356114 8.705064 2.163064 1.102321 3.383204 2.735292 2.171732 4.599136 2.747088 4.120209 4.867568 4.257859 2.736836 5.893285 6.363796 7.824761 1.780185 0.000000 4.555158 4.709994 5.240925 2.150455 2.741766 1.096301 3.413079 3.507831 2.186480 4.867598 3.910391 3.439216 5.843249 5.813921 2.785313 2.803004 4.237383 2.420052 3.675786 0.000000 4.138699 7.347155 7.929320 2.832876 2.217472 3.304403 3.776965 1.101004 4.470500 2.116108 4.820813 5.098437 2.671804 3.530552 5.438503 5.632173 6.980192 2.556447 3.119466 3.223235 0.000000 2.723560 8.299412 7.304473 3.468809 4.746821 3.911853 2.184226 5.376296 3.454778 5.992086 1.097744 2.174892 7.003690 6.191909 4.656513 5.941847 7.106903 5.562738 4.835639 5.008091 5.686608 0.000000 4.629777 6.261529 4.924212 3.948044 5.471934 3.439225 3.432225 6.174216 2.181749 7.165034 2.169403 1.096189 8.082357 7.762848 2.683706 4.054605 4.939247 5.931048 5.943833 4.350744 6.101330 2.499407 0.000000 5.412756 9.319546 9.910445 4.913478 4.150954 5.548511 5.487710 2.629259 6.579269 2.187892 6.514166 6.990283 1.103825 3.517490 7.537338 7.747271 9.008627 4.597422 4.693088 5.523965 2.319403 7.160521 7.917527 0.000000 5.797499 10.702359 11.378840 5.731774 4.629337 6.620255 6.229678 3.251520 7.786465 2.180585 7.438032 8.126283 1.108442 2.822291 8.870660 9.098837 10.427426 5.056347 4.801710 6.601377 3.470165 8.004949 9.116529 1.790619 0.000000 4.991196 10.636597 10.957946 5.326972 4.620268 6.273653 5.477977 3.232360 7.213888 2.178527 6.509491 7.293871 1.108427 2.845640 8.368808 8.822208 10.152770 5.354354 4.820123 6.514128 3.430884 6.916242 8.188992 1.791070 1.777003 0.000000 2.897998 10.203063 10.485111 3.776946 2.769059 5.125695 3.832630 2.733675 6.237580 2.195420 5.193297 6.237697 3.518160 1.100925 7.611819 8.175426 9.643939 3.545860 2.023771 5.495480 3.821804 5.610950 7.259766 4.363871 3.870781 3.808299 0.000000 3.731805 11.199269 11.409240 4.871982 4.016435 6.177820 4.748325 3.319253 7.185986 2.166677 5.966429 7.067015 2.753778 1.107724 8.555014 9.165797 10.612085 4.875752 3.593959 6.585733 4.194170 6.232742 8.020885 3.790313 3.053999 2.588635 1.782580 0.000000 4.590405 11.061005 11.606600 5.109552 3.829187 6.324161 5.409933 3.229675 7.555497 2.173773 6.780840 7.725627 2.896680 1.108617 8.839565 9.226468 10.669418 4.339575 3.351712 6.469191 4.141164 7.249125 8.770041 3.880603 2.719585 3.315770 1.792756 1.777348 0.000000 6.253376 3.990689 2.575089 4.671182 6.040093 3.497548 4.867844 6.734099 2.186062 7.958632 4.051716 2.647128 8.784266 8.832248 1.100416 2.101528 2.612320 6.104675 6.769542 3.866848 6.369216 4.730904 2.376103 8.378318 9.753623 9.114623 8.417288 9.300769 9.721468 0.000000 0.989581 9.559661 9.033360 3.253089 3.819527 4.406143 1.985951 4.302820 4.708673 4.486183 2.524654 3.920639 5.615305 4.229241 6.144618 7.210736 8.571989 4.833744 3.479366 5.360756 4.999269 2.356795 4.640475 6.100872 6.470421 5.478978 3.575918 4.159269 5.251170 6.548062 0.000000 6.566178 2.481680 3.366763 4.241542 4.966297 2.881377 5.268987 5.590346 2.874967 6.946983 5.287558 4.270608 7.723794 8.003698 2.173607 1.093833 2.186527 4.511924 5.885350 2.228918 5.055507 6.319964 4.761145 7.194857 8.473765 8.391157 7.723483 8.756231 8.633226 3.106154 7.253365 0.000000 9.863362 0.995073 2.383583 7.638933 8.430631 6.239611 8.498153 8.971606 5.754574 10.307457 8.179017 6.889245 10.915250 11.439816 4.409896 3.229974 1.967483 7.923163 9.339483 5.693771 8.302795 9.063989 6.900427 10.229546 11.646135 11.559020 11.187699 12.170018 12.051737 4.550553 10.440296 3.465121 0.000000 0.8404983 0.1759371 0.1531618 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= 196 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 7746 LenP2D= 25095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.23D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -767.355196765100 -767.489715329330 -0.134518564230 -767.614515546787 -0.124800217457 -766.705076649480 0.909438897308 -767.642483221045 -0.937406571565 -767.737047482553 -0.094564261508 -767.738665845320 -0.001618362767 -767.739117233185 -0.000451387866 -767.739182665391 -0.000065432205 -767.739190432067 -0.000007766677 -767.739227322084 -0.000036890017 -767.739227093213 0.000000228871 -767.739227700836 -0.000000607624 -767.739227759016 -0.000000058179 -767.739227795900 -0.000000036884 -767.739227797136 -0.000000001237 -767.739227797235 -0.000000000099 -767.739227797245 -0.000000000010 -767.739227797 18 7.651124976323e+02 -4.001314915358e+03 1.363612452373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523224. IVT= 143856 IEndB= 143856 NGot= 2818572288 MDV= 2608231677 LenX= 2608231677 LenY= 2608190432 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19527557e+00 -4.20865035e-01 2.04272290e-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 30 31 32 33 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029062686 0.009215644 -0.010303067 0.002265157 0.038927581 -0.003688665 0.045953371 -0.034874383 0.006583277 -0.015745854 0.027818300 -0.017947973 0.001000811 0.003230775 -0.010559293 -0.008295294 -0.002400028 0.001055486 0.017728922 -0.012186334 0.010837500 0.005104963 0.006622981 0.005825673 0.025027146 0.011371758 -0.000173577 -0.009856824 -0.013184653 -0.008104370 0.011025898 -0.007992584 0.006363864 -0.003495599 -0.015074178 0.003454550 0.010508666 0.002912861 -0.000852255 -0.007980239 -0.001636022 0.004131736 -0.005037250 -0.010730798 0.002813359 0.010743250 0.003039748 -0.000672238 -0.053629289 -0.000259576 -0.004271287 0.006532826 0.003608644 -0.003517028 -0.009285606 -0.002933863 0.002385605 0.002381816 0.003609678 -0.002565047 0.007557250 0.003275012 0.003184975 -0.003058548 -0.007237586 0.002966238 0.005607410 -0.001875354 0.001551109 0.004520212 0.004273033 0.002726825 -0.007470832 0.004235133 -0.001264882 -0.005480096 -0.002730365 0.005492851 0.006222767 -0.003575398 -0.003388434 -0.007252991 -0.001036044 0.004411330 -0.007256084 0.003554538 -0.004783457 0.008744572 -0.002358753 0.002650062 -0.006247608 -0.013360655 0.005418091 -0.003320047 0.005403606 -0.000330797 0.011549809 0.002347279 0.000569839 0.053629289 0.012067660 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -767.758876479632 -767.758913417521 -0.000036937889 -767.758912223543 0.000001193978 -767.758984225305 -0.000072001762 -767.758984264557 -0.000000039252 -767.758984432036 -0.000000167479 -767.758984554123 -0.000000122087 -767.758984568594 -0.000000014471 -767.758984569001 -0.000000000407 -767.758984569097 -0.000000000096 -767.758984569092 0.000000000005 -767.758984569 11 7.639419831798e+02 -3.959324038969e+03 1.343303537541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523224. IVT= 143856 IEndB= 143856 NGot= 2818572288 MDV= 2608231677 LenX= 2608231677 LenY= 2608190432 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 V V V V V V V V V V -18.810979 -18.797838 -18.750603 -10.024954 -9.983905 -9.927333 -9.927025 -9.926125 -9.923736 -9.923172 -9.918097 -9.914141 -9.906347 -9.903938 -9.890834 -9.885460 -9.884066 -0.999585 -0.988829 -0.919017 -0.797292 -0.743793 -0.731353 -0.709465 -0.682605 -0.651532 -0.619302 -0.612469 -0.585061 -0.574380 -0.537055 -0.511752 -0.497001 -0.463819 -0.457436 -0.442509 -0.422726 -0.409397 -0.401629 -0.395794 -0.391343 -0.383337 -0.382516 -0.375467 -0.368712 -0.361799 -0.349577 -0.336314 -0.331501 -0.327649 -0.322626 -0.321287 -0.320306 -0.316224 -0.300399 -0.289435 -0.266066 -0.254965 -0.235587 -0.222818 -0.202234 -0.197654 -0.098846 -0.051672 -0.020486 -0.002434 0.016971 0.037430 0.051104 0.077199 0.090551 0.096350 0.100422 0.106471 0.116908 0.119700 0.124220 0.136085 0.145965 0.151003 0.152251 0.158067 0.162764 0.167139 0.173268 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22.717336 22.735667 22.747920 22.785594 41.464901 41.511319 41.548620 29.116594 29.116408 29.117552 15.957631 15.955850 15.954361 15.954415 15.954204 15.954024 15.954764 15.953453 15.954016 15.958124 15.956265 15.956149 15.956453 15.956211 2.503311 2.582274 2.846095 1.534524 1.533748 1.539402 1.529978 1.744201 1.510701 1.352954 1.729077 1.501136 1.620735 1.639193 1.682253 1.418084 1.348124 1.319424 1.415695 1.469239 1.157221 2.111185 1.257308 1.357130 1.223345 1.416370 1.146688 1.458699 1.427426 1.446458 1.127328 1.703926 1.679240 1.417171 1.699719 1.266906 1.320985 1.602867 1.307096 2.028000 1.818436 1.220179 2.434958 1.407440 1.388287 1.707019 1.414394 1.879482 1.454778 1.471542 1.909590 1.567047 1.435506 1.166102 1.396468 1.354518 1.173612 1.146493 1.270382 1.328832 1.073674 1.134428 1.683337 1.706036 1.457135 1.415358 1.359847 1.405443 1.318495 1.191316 1.371132 0.925571 1.073215 1.353615 1.503820 1.519527 1.654430 1.311697 1.355241 1.191087 1.486067 1.321388 1.479755 2.004815 1.448136 1.661767 1.465234 1.529885 1.454440 1.185398 1.612021 1.520714 1.667526 1.891394 1.893856 1.702362 2.155239 2.240439 1.967442 1.832997 1.616638 2.124063 1.584857 2.239087 1.548666 1.702258 2.148229 1.719775 1.899650 1.941041 2.522137 2.667014 1.807073 2.044695 2.142088 2.294703 2.740633 2.676400 2.230079 2.697970 2.679679 2.722551 2.550014 2.639416 2.333060 2.464840 2.121894 2.241102 2.521119 2.663445 2.707455 2.643544 2.384530 2.547182 2.654412 2.903753 3.045680 2.768636 2.937434 2.950946 2.909687 2.891015 3.024770 3.014017 2.801491 2.744203 2.819597 2.847703 2.861349 2.587834 2.738870 2.769822 2.634623 2.977118 2.686453 2.716043 2.745802 2.863554 2.808082 2.676363 2.735180 2.823160 2.799863 2.795623 2.935796 4.846421 5.148145 5.066859 57.410589 57.406714 57.405660 57.406462 57.406298 57.392895 57.394921 57.398086 57.398755 57.395589 57.396963 57.393288 57.395705 57.384393 105.854867 105.845088 105.842087 7.639419831798D+02 PT2782.700S Fri Sep 1 04:40:28 2017 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 30 31 32 33 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.405710 -0.412126 -0.234454 0.388357 -0.631687 -0.546393 0.166973 -0.313751 0.526356 0.388056 -0.436378 -0.418607 -0.794723 -0.806960 -0.290140 -0.343294 0.141416 0.214629 0.237286 0.254263 0.232930 0.219948 0.246869 0.229741 0.220378 0.223523 0.257672 0.211486 0.218790 0.264764 0.361297 0.253333 0.376157 0.00000 -9.92733 -9.92702 -9.92613 -9.92374 -9.92317 -9.91810 -9.91414 -9.90635 -9.90394 -9.89083 -9.88546 -9.88407 -0.99959 -0.98883 -0.91902 -0.79729 -0.74379 -0.73135 -0.70946 -0.68260 -0.65153 -0.61930 -0.61247 -0.58506 -0.57438 -0.53706 -0.51175 -0.49700 -0.46382 -0.45744 -0.44251 -0.42273 -0.40940 -0.40163 -0.39579 -0.39134 -0.38334 -0.38252 -0.37547 -0.36871 -0.36180 -0.34958 -0.33631 -0.33150 -0.32765 -0.32263 -0.32129 -0.32031 -0.31622 -0.30040 -0.28944 -0.26607 -0.25496 -0.23559 -0.22282 -0.20223 -0.19765 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22.42180 22.42683 22.50035 22.56050 22.60488 22.61663 22.65016 22.65569 22.66768 22.71734 22.73567 22.74792 22.78559 41.46490 41.51132 41.54862 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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0.06127 0.23752 0.17196 1.17433 0.81396 0.75509 0.40143 0.90492 0.89379 0.81845 -0.14681 -0.23339 0.08937 1.17449 0.81411 0.75876 0.36863 0.91117 0.80729 0.81873 -0.08141 0.01620 0.01866 1.17431 0.81411 0.74271 0.54737 0.91174 0.90147 0.82768 0.07847 0.16376 0.23411 1.17440 0.81401 0.75379 0.56950 0.92147 0.89499 0.78767 0.14930 0.11490 0.21829 1.17423 0.81432 0.72569 0.72501 0.92436 0.90164 0.89309 0.24974 0.19771 0.18126 1.17421 0.81431 0.72374 0.73123 0.90158 0.91054 0.91421 0.21519 0.19856 0.21136 1.17446 0.81390 0.76220 0.55684 0.91895 0.90983 0.75704 0.06635 0.12117 0.20569 1.17433 0.81409 0.74947 0.53455 0.87915 0.92130 0.83065 0.07764 0.10956 0.22866 1.17466 0.81392 0.80525 0.24341 0.91938 0.76963 0.74693 0.13275 0.09095 0.15475 0.51077 0.27572 0.51148 0.26071 0.51651 0.24408 0.51644 0.25728 0.51283 0.26637 0.51458 0.24540 0.51156 0.26009 0.50759 0.27685 0.50785 0.27439 0.51237 0.24369 0.50829 0.27807 0.50720 0.27425 0.51057 0.22676 0.48318 0.15594 0.51210 0.24052 0.47493 0.15006 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 30 31 32 33 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.423703 -0.435816 -0.262991 0.396921 -0.611899 -0.545980 0.138522 -0.295311 0.528855 0.393351 -0.395730 -0.398315 -0.787064 -0.794936 -0.286444 -0.319395 0.148370 0.213504 0.227806 0.239411 0.226287 0.220796 0.240014 0.228355 0.215565 0.217759 0.243935 0.213643 0.218544 0.262671 0.360881 0.247380 0.375014 0.00000 -1.58438500e+00 -6.31387786e-01 7.96788679e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0271 -1.6048 0.2025 4.3398 -106.7920 -87.5056 -102.8383 9.8329 -5.2129 -3.9662 -7.7467 11.5397 -3.7930 9.8329 -5.2129 -3.9662 -54.6828 -66.0191 -4.8719 -1.2526 39.4870 -20.0375 1.8290 -5.2318 19.4836 2.2872 -7010.0192 -1309.0025 -371.1602 503.8115 -224.6773 161.4015 -14.8817 17.7506 23.0033 -1228.9832 -1276.2893 -301.8343 -6.1753 -2.0919 12.2129 0 -767.7589846 5.828E-9 8.558E-6 -5.7595042,8.5794819,-2.8199778,7.3105131,-3.8756644,-2.9487424 C01 [X(C14H16O3)] -1.584385 -0.6313878 0.0796789 @ 0.000007578 0.000009793 -0.000004558 -0.000008824 -0.000019546 0.000014448 -0.000001914 -0.000006714 0.000005711 -0.000000681 0.000001599 -0.000006165 -0.000011682 0.000019545 -0.000010971 0.000003907 -0.000009413 0.000014010 -0.000006523 -0.000015932 -0.000003709 0.000013634 -0.000003859 -0.000009568 0.000000086 0.000016792 -0.000009200 -0.000015220 -0.000008908 -0.000003198 0.000017449 -0.000000843 -0.000001693 -0.000012512 -0.000006317 -0.000002933 0.000009684 -0.000005271 -0.000002859 0.000004011 0.000007109 -0.000016379 0.000018011 -0.000000507 0.000008528 -0.000019334 -0.000009367 0.000000634 0.000020151 0.000030358 -0.000003004 0.000005461 0.000001675 0.000007128 -0.000002562 0.000001558 0.000005553 -0.000000334 0.000005630 -0.000000485 -0.000000598 0.000003908 0.000004835 -0.000004390 -0.000002619 -0.000004377 0.000001847 -0.000003146 -0.000002407 -0.000001163 -0.000004249 0.000005112 -0.000003323 0.000001470 0.000001468 -0.000008460 -0.000001321 0.000004556 0.000002606 0.000004391 -0.000001693 0.000000469 -0.000010220 -0.000001700 -0.000004900 0.000005818 0.000008367 -0.000001891 -0.000001368 0.000000276 -0.000003075 -0.000006954 -0.000006461 0.000002982 0.000004523 0.000003590 -0.000000492 0.000002385 0.000007144 216.1479999999999 AuxInfo=1/0/N:13,14,8,12,15,5,11,16,6,10,9,4,7,17,1,2,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:33OOO1C3CC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s6;s8;s7;s9s11;s10;s10;s9;s15;s2s3s16;s5;s5;s6;s8;s11;s12;s13;s13;s13;s14;s14;s14;s15;s1;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000154365 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:13,14,8,12,15,5,11,16,6,10,9,4,7,17,1,2,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:33OOO1C3CC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s6;s8;s7;s9s11;s10;s10;s9;s15;s2s3s16;s5;s5;s6;s8;s11;s12;s13;s13;s13;s14;s14;s14;s15;s1;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18552.inp" -scrdir="/scratch/" chk=000154365-Freq.chk nprocshared=12 mem=21GB #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 000154365 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000083 0.000022 0.053260 0.014078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.192058e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1084.3195455745 202 472 202 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 33 33 33 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 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:13,14,8,12,15,5,11,16,6,10,9,4,7,17,1,2,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:33OOO1C3CC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s6;s8;s7;s9s11;s10;s10;s9;s15;s2s3s16;s5;s5;s6;s8;s11;s12;s13;s13;s13;s14;s14;s14;s15;s1;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.947864 0.000000 8.636839 2.329617 0.000000 2.407863 6.687086 6.727562 0.000000 2.832516 7.442863 7.866200 1.524475 0.000000 3.685676 5.296028 5.362692 1.406500 2.560798 0.000000 1.403127 7.599336 7.233925 1.426456 2.563663 2.423926 0.000000 3.397478 7.994607 8.489427 2.525351 1.524332 3.418121 3.333334 0.000000 4.239974 4.916685 4.401486 2.485421 3.886680 1.427417 2.837654 4.661477 0.000000 3.710084 9.335423 9.795905 3.646566 2.594624 4.703745 4.102306 1.363904 5.875148 0.000000 2.465625 7.368801 6.581900 2.476319 3.870525 2.814130 1.414782 4.582158 2.461427 5.382180 0.000000 3.737672 6.132067 5.191265 2.851856 4.375811 2.442453 2.439219 5.116941 1.423271 6.136245 1.406294 0.000000 4.957961 9.976023 10.494330 4.878074 3.968574 5.757944 5.303190 2.505606 6.841063 1.521358 6.442929 7.118526 0.000000 3.576831 10.455836 10.826215 4.257713 3.164695 5.529981 4.416169 2.555063 6.673927 1.518231 5.753861 6.741045 2.560077 0.000000 5.702156 3.657092 2.940853 3.837791 5.104715 2.544643 4.299540 5.815485 1.462525 7.090805 3.782283 2.482434 7.945979 8.003802 0.000000 6.644477 2.373768 2.452251 4.492498 5.486051 3.087149 5.270951 6.141475 2.543207 7.479532 4.996097 3.787841 8.263554 8.501620 1.371418 0.000000 8.057964 1.412252 1.259290 5.955487 6.946222 4.552294 6.668820 7.559769 3.863761 8.893575 6.247173 4.933300 9.600340 9.954951 2.465314 1.469376 0.000000 3.853688 6.929479 7.639266 2.148389 1.108423 2.665420 3.423748 2.155830 4.080278 3.281520 4.603034 4.854261 4.542223 3.904833 5.081212 5.201212 6.612962 0.000000 2.525860 8.356112 8.705064 2.163063 1.102320 3.383204 2.735291 2.171732 4.599136 2.747088 4.120209 4.867568 4.257859 2.736836 5.893284 6.363796 7.824761 1.780185 0.000000 4.555158 4.709993 5.240925 2.150456 2.741766 1.096301 3.413080 3.507831 2.186481 4.867598 3.910392 3.439217 5.843249 5.813921 2.785313 2.803004 4.237383 2.420052 3.675786 0.000000 4.138700 7.347155 7.929320 2.832876 2.217472 3.304404 3.776965 1.101004 4.470501 2.116108 4.820814 5.098437 2.671803 3.530551 5.438504 5.632173 6.980193 2.556447 3.119466 3.223236 0.000000 2.723559 8.299411 7.304473 3.468808 4.746820 3.911852 2.184225 5.376295 3.454777 5.992085 1.097743 2.174892 7.003690 6.191908 4.656512 5.941847 7.106903 5.562738 4.835638 5.008092 5.686608 0.000000 4.629777 6.261528 4.924212 3.948044 5.471933 3.439224 3.432225 6.174215 2.181748 7.165034 2.169403 1.096188 8.082358 7.762848 2.683705 4.054604 4.939247 5.931048 5.943832 4.350744 6.101331 2.499407 0.000000 5.412756 9.319546 9.910444 4.913478 4.150953 5.548511 5.487710 2.629258 6.579269 2.187892 6.514165 6.990283 1.103826 3.517490 7.537338 7.747270 9.008627 4.597421 4.693087 5.523965 2.319402 7.160520 7.917526 0.000000 5.797500 10.702359 11.378840 5.731774 4.629337 6.620256 6.229678 3.251520 7.786465 2.180585 7.438032 8.126284 1.108441 2.822291 8.870660 9.098837 10.427426 5.056347 4.801710 6.601378 3.470164 8.004949 9.116529 1.790619 0.000000 4.991197 10.636596 10.957946 5.326972 4.620268 6.273653 5.477977 3.232360 7.213889 2.178527 6.509491 7.293871 1.108428 2.845640 8.368808 8.822208 10.152770 5.354354 4.820123 6.514128 3.430883 6.916242 8.188991 1.791070 1.777003 0.000000 2.897999 10.203062 10.485112 3.776946 2.769060 5.125695 3.832630 2.733675 6.237581 2.195420 5.193297 6.237697 3.518160 1.100926 7.611819 8.175426 9.643940 3.545860 2.023771 5.495481 3.821804 5.610950 7.259767 4.363871 3.870782 3.808299 0.000000 3.731806 11.199269 11.409241 4.871982 4.016435 6.177821 4.748325 3.319253 7.185987 2.166678 5.966429 7.067016 2.753779 1.107725 8.555014 9.165798 10.612086 4.875753 3.593959 6.585734 4.194170 6.232741 8.020886 3.790313 3.054000 2.588636 1.782580 0.000000 4.590406 11.061005 11.606600 5.109552 3.829187 6.324161 5.409933 3.229675 7.555498 2.173773 6.780840 7.725628 2.896680 1.108617 8.839565 9.226468 10.669419 4.339574 3.351712 6.469191 4.141164 7.249124 8.770041 3.880603 2.719585 3.315771 1.792756 1.777349 0.000000 6.253375 3.990689 2.575089 4.671182 6.040093 3.497548 4.867844 6.734099 2.186061 7.958632 4.051716 2.647128 8.784266 8.832248 1.100416 2.101527 2.612321 6.104675 6.769542 3.866848 6.369216 4.730904 2.376102 8.378317 9.753623 9.114623 8.417288 9.300769 9.721468 0.000000 0.989581 9.559661 9.033361 3.253089 3.819527 4.406143 1.985951 4.302820 4.708674 4.486183 2.524654 3.920640 5.615306 4.229241 6.144618 7.210736 8.571990 4.833745 3.479366 5.360757 4.999270 2.356795 4.640476 6.100873 6.470422 5.478979 3.575918 4.159269 5.251171 6.548062 0.000000 6.566178 2.481680 3.366764 4.241543 4.966297 2.881376 5.268987 5.590347 2.874967 6.946983 5.287558 4.270608 7.723794 8.003698 2.173607 1.093834 2.186528 4.511924 5.885349 2.228917 5.055507 6.319964 4.761145 7.194857 8.473766 8.391157 7.723483 8.756231 8.633226 3.106154 7.253365 0.000000 9.863361 0.995073 2.383583 7.638933 8.430631 6.239611 8.498153 8.971606 5.754573 10.307457 8.179017 6.889245 10.915249 11.439816 4.409896 3.229974 1.967482 7.923163 9.339482 5.693770 8.302796 9.063989 6.900426 10.229545 11.646135 11.559019 11.187699 12.170018 12.051737 4.550553 10.440296 3.465121 0.000000 C14H16O3 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 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:13,14,8,12,15,5,11,16,6,10,9,4,7,17,1,2,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:33OOO1C3CC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s6;s8;s7;s9s11;s10;s10;s9;s15;s2s3s16;s5;s5;s6;s8;s11;s12;s13;s13;s13;s14;s14;s14;s15;s1;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8404982 0.1759371 0.1531618 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= 9045 NPrTT= 46158 LenC2= 7746 LenP2D= 25095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.23D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -767.395536965903 -767.518441868651 -0.122904902749 -767.603153261257 -0.084711392606 -766.871547241013 0.731606020244 -767.691905788583 -0.820358547570 -767.747809343781 -0.055903555198 -767.758186383705 -0.010377039924 -767.758864223890 -0.000677840186 -767.758925759150 -0.000061535260 -767.758941097916 -0.000015338766 -767.759002216636 -0.000061118720 -767.759001487384 0.000000729252 -767.759002638905 -0.000001151521 -767.759002667945 -0.000000029040 -767.759002722325 -0.000000054380 -767.759002725451 -0.000000003126 -767.759002725578 -0.000000000127 -767.759002725603 -0.000000000025 -767.759002726 18 7.639418870472e+02 -3.959323879963e+03 1.343303444616e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214524368. IVT= 145000 IEndB= 145000 NGot= 2818572288 MDV= 2608230533 LenX= 2608230533 LenY= 2608189288 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389153. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.68D-15 1.00D-09 XBig12= 9.44D+02 1.95D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.68D-15 1.00D-09 XBig12= 2.45D+02 3.20D+00. 99 vectors produced by pass 2 Test12= 8.68D-15 1.00D-09 XBig12= 8.98D-01 1.34D-01. 99 vectors produced by pass 3 Test12= 8.68D-15 1.00D-09 XBig12= 6.93D-04 3.40D-03. 61 vectors produced by pass 4 Test12= 8.68D-15 1.00D-09 XBig12= 7.15D-08 2.33D-05. 10 vectors produced by pass 5 Test12= 8.68D-15 1.00D-09 XBig12= 5.18D-12 3.58D-07. 2 vectors produced by pass 6 Test12= 8.68D-15 1.00D-09 XBig12= 1.53D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 469 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.398 33.248 166.487 -3.366 15.049 99.168 573.940 104.978 333.607 -14.380 53.832 167.056 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1577.700S Fri Sep 1 04:42:58 2017 -18.81098 -18.79784 -18.75060 -10.02495 -9.98390 -9.92733 -9.92702 -9.92613 -9.92374 -9.92317 -9.91810 -9.91414 -9.90636 -9.90394 -9.89084 -9.88546 -9.88407 -0.99958 -0.98883 -0.91902 -0.79729 -0.74379 -0.73136 -0.70947 -0.68260 -0.65153 -0.61931 -0.61247 -0.58506 -0.57438 -0.53706 -0.51175 -0.49700 -0.46382 -0.45744 -0.44251 -0.42273 -0.40940 -0.40163 -0.39580 -0.39134 -0.38334 -0.38252 -0.37547 -0.36871 -0.36180 -0.34958 -0.33632 -0.33150 -0.32765 -0.32263 -0.32129 -0.32031 -0.31623 -0.30040 -0.28944 -0.26607 -0.25496 -0.23558 -0.22282 -0.20224 -0.19766 -0.09884 -0.05167 -0.02049 -0.00244 0.01697 0.03743 0.05110 0.07719 0.09055 0.09635 0.10042 0.10647 0.11690 0.11970 0.12422 0.13607 0.14596 0.15100 0.15224 0.15806 0.16276 0.16713 0.17326 0.18385 0.18973 0.20062 0.21138 0.21657 0.22286 0.23017 0.23561 0.24523 0.25376 0.25934 0.26582 0.27880 0.28015 0.28182 0.29412 0.30339 0.30466 0.30744 0.31329 0.32174 0.33276 0.33930 0.34317 0.35623 0.35993 0.36629 0.37115 0.37590 0.38210 0.38353 0.39073 0.39804 0.40580 0.41704 0.43508 0.44015 0.44592 0.45131 0.46367 0.47716 0.48657 0.49354 0.49952 0.51573 0.53119 0.54168 0.55797 0.56829 0.57667 0.59072 0.60505 0.61114 0.63629 0.64112 0.65885 0.68156 0.70551 0.71972 0.73589 0.74557 0.75933 0.76657 0.78290 0.79264 0.82168 0.83287 0.84995 0.86633 0.90174 0.91194 0.92084 0.94163 0.95774 0.95970 0.97262 0.99647 1.00935 1.03687 1.06125 1.07637 1.08699 1.09482 1.11659 1.13768 1.14504 1.15907 1.17775 1.19409 1.20673 1.27770 1.31557 1.33556 1.34664 1.38847 1.40494 1.46025 1.56914 1.71965 1.74437 22.26737 22.42180 22.42682 22.50035 22.56050 22.60488 22.61663 22.65016 22.65568 22.66767 22.71733 22.73567 22.74791 22.78559 41.46490 41.51132 41.54862 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 30 31 32 33 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.423686 -0.435815 -0.262988 0.397027 -0.611997 -0.546073 0.138502 -0.295341 0.528850 0.393339 -0.395757 -0.398311 -0.787075 -0.794934 -0.286411 -0.319407 0.148366 0.213524 0.227843 0.239438 0.226299 0.220813 0.240013 0.228353 0.215581 0.217769 0.243933 0.213650 0.218562 0.262658 0.360876 0.247382 0.375013 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O C C C C C C C C C C C C C C -0.062810 -0.060802 -0.262988 0.397027 -0.170629 -0.306635 0.138502 -0.069042 0.528850 0.393339 -0.174944 -0.158298 -0.125371 -0.118788 -0.023753 -0.072025 0.148366 0.00000 1.58639618e+00 6.30061067e-01 4.43897258e-02 3.06397960e+02 3.32477259e+01 1.66486595e+02 -3.36552863e+00 1.50490232e+01 9.91680021e+01 -2.3619 -0.0002 0.0001 0.0004 4.0567 5.5315 23.9546 37.4612 46.5278 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4026 37.3492 46.3495 65.0590 73.4781 80.9466 126.7222 141.5423 168.9933 174.6808 195.3804 228.7186 238.6017 277.1063 301.0140 330.1806 372.5648 385.8149 395.6054 425.4175 440.7808 462.9872 501.8878 505.0535 520.6546 567.9402 587.6541 605.9653 624.8328 693.3174 735.2375 755.7271 763.8523 784.0616 809.1166 858.1171 879.6478 913.5316 923.3842 931.4784 937.5006 951.1737 974.2068 995.2316 1011.6994 1016.8963 1050.6495 1083.4021 1086.9141 1109.7334 1154.7306 1163.4607 1178.6891 1219.2633 1231.7899 1244.9491 1258.0688 1288.3869 1298.1001 1320.9913 1347.6915 1358.1221 1388.7764 1398.7144 1401.1169 1437.8765 1453.0114 1458.3924 1468.0392 1471.0271 1482.1110 1497.3780 1592.6208 1606.1475 1630.9961 1647.0510 1693.5395 2958.2163 2966.3623 2982.5324 3029.8490 3034.5443 3068.6202 3079.2521 3088.0012 3098.4399 3106.0726 3114.3963 3133.0562 3145.4901 3164.1620 3525.8613 3576.9897 4.0573 5.6481 3.6379 4.3325 4.9328 4.8549 1.1332 3.3794 1.4595 4.6870 2.3750 2.6969 5.0564 4.2198 4.3697 2.2898 2.2522 1.2384 3.0047 3.3710 2.5276 3.1353 5.6870 2.8629 3.5487 1.7058 2.6661 4.6345 3.0083 4.2340 4.0469 4.0868 3.3370 2.9102 1.4956 1.6140 1.8173 1.7861 2.4939 3.2664 1.3631 1.3705 2.6369 1.2541 1.2287 2.1605 2.1281 1.6825 2.2227 1.9857 1.3111 1.7017 1.2605 1.5510 1.6626 1.7178 3.2450 1.4028 1.4996 1.4090 2.7335 1.4173 1.2943 1.2410 4.5939 4.0383 1.0669 1.0780 1.0791 1.0579 1.1047 2.5289 6.2609 6.5966 7.7065 5.6957 6.3935 1.0373 1.0395 1.0664 1.0969 1.0962 1.0909 1.0983 1.0917 1.0897 1.0952 1.0883 1.0910 1.0962 1.0917 1.0640 1.0660 0.0013 0.0046 0.0046 0.0108 0.0157 0.0187 0.0107 0.0399 0.0246 0.0843 0.0534 0.0831 0.1696 0.1909 0.2333 0.1471 0.1842 0.1086 0.2771 0.3595 0.2893 0.3960 0.8440 0.4303 0.5668 0.3242 0.5425 1.0027 0.6920 1.1991 1.2889 1.3752 1.1472 1.0541 0.5769 0.7002 0.8285 0.8782 1.2528 1.6698 0.7059 0.7306 1.4745 0.7319 0.7410 1.3163 1.3841 1.1635 1.5471 1.4408 1.0300 1.3572 1.0318 1.3585 1.4863 1.5686 3.0260 1.3719 1.4889 1.4487 2.9251 1.5402 1.4707 1.4305 5.3134 4.9192 1.3271 1.3508 1.3702 1.3487 1.4297 3.3407 9.3565 10.0263 12.0784 9.1035 10.8039 5.3480 5.3889 5.5892 5.9329 5.9477 6.0523 6.1358 6.1335 6.1636 6.2252 6.2196 6.3098 6.3905 6.4399 7.7932 8.0361 0.0486 0.6087 0.5047 0.8979 0.8737 0.4977 0.2921 1.8177 1.1524 1.0080 0.0427 2.7044 0.5249 1.1319 2.9633 4.2754 24.7992 102.8016 2.1490 0.0996 3.5113 4.5232 73.5935 15.5434 11.2823 61.4443 46.6428 12.4513 44.1492 19.2628 0.6226 2.1630 3.1353 5.9169 55.0335 26.9019 11.2895 13.9936 32.8809 16.2380 1.5682 0.9658 6.6873 6.4340 45.6095 1.7841 694.7743 7.1767 75.1595 12.9874 48.8897 10.0895 4.1109 37.4929 3.7774 11.5194 184.6188 1.4201 14.0650 23.2297 63.9499 7.6904 29.9908 14.5460 1.3520 3.3579 2.9634 2.7205 37.1828 16.0593 11.8533 129.2259 5.7549 463.4130 295.0819 130.6831 5.3909 39.6690 63.4615 27.9863 10.7577 43.3697 2.5688 16.5274 35.8357 2.6870 31.5614 16.7619 8.0064 10.4108 10.2877 55.1661 69.9157 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.10 0.05 -0.10 0.07 -0.06 -0.05 0.08 -0.06 -0.02 -0.08 0.06 -0.03 -0.09 0.07 -0.03 -0.06 0.05 -0.01 -0.08 0.05 0.08 0.02 0.08 -0.02 -0.04 0.03 0.11 0.07 -0.03 0.00 -0.06 0.03 -0.01 -0.04 0.02 0.22 0.18 0.00 0.03 0.02 -0.19 -0.03 -0.01 0.00 -0.06 0.01 -0.01 -0.07 0.06 -0.05 -0.05 -0.16 0.16 -0.09 -0.12 -0.02 -0.04 -0.06 0.06 0.15 0.06 0.19 0.01 -0.06 0.03 0.00 -0.03 0.01 0.27 0.21 0.12 0.20 0.16 0.00 0.27 0.26 -0.09 -0.04 -0.06 -0.23 0.07 0.11 -0.29 0.01 -0.02 -0.17 -0.02 0.01 -0.01 0.01 -0.10 0.04 -0.07 0.00 -0.01 -0.11 0.11 -0.09 -0.01 0.03 0.16 0.10 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