Gaussian 09 GINC-KIMIK2071 CBGUSER 000296426 EM64L-G09RevD.01 22-Apr-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 229.12370319999985 0 1 AuxInfo=1/0/N:12,13,9,10,15,8,16,11,17,14,1,7,5,6,2,4,3/E:(1,2)(3,4)/CRV:5.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:31FO1O1O1NNNCCCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s5;s5;s2s5s8;s9;s10;s3s6s7;s6;s1s15;s4s7s16;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22714.inp" -scrdir="/scratch/" chk=000296426.chk nprocshared=4 mem=3GB #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 000296426 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 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 15 15 16 16 11 14 17 9 10 11 8 14 15 14 17 31 11 18 19 12 20 21 13 22 23 24 25 26 27 28 29 16 30 17 1.3316 1.2254 1.2182 1.2054 1.4934 1.4864 1.3815 1.481 1.4323 1.404 1.4096 1.446 1.0321 1.5395 1.1173 1.1185 1.5259 1.1115 1.1189 1.5269 1.1144 1.1195 1.099 1.0954 1.0968 1.096 1.0969 1.0978 1.3573 1.1054 1.467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 9 9 10 8 8 14 14 14 17 6 6 6 11 11 18 5 5 5 12 12 20 5 5 5 13 13 22 2 2 5 9 9 9 24 24 25 10 10 10 27 27 28 3 3 6 6 6 16 1 1 15 4 4 7 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 11 11 14 15 15 17 31 31 11 18 19 18 19 19 12 20 21 20 21 21 13 22 23 22 23 23 5 8 8 24 25 26 25 26 26 27 28 29 28 29 29 6 7 7 16 30 30 15 17 17 7 16 16 117.0813 118.6345 124.2842 118.2708 119.4248 122.1408 125.6234 116.6412 117.7333 109.3349 109.9661 109.6356 108.1501 113.3693 106.3107 111.4019 108.7529 108.5214 110.9494 109.8456 107.2465 111.5037 108.6659 110.1774 110.2451 110.4637 105.6041 121.8558 119.0074 119.1367 111.3157 112.5055 110.8098 107.2729 107.0897 107.5928 112.3112 111.9965 110.6813 106.9184 107.2876 107.3735 121.1769 122.9705 115.8507 119.1664 116.8725 123.9563 120.2091 114.9818 124.8077 117.9465 129.8471 112.2056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 14 14 14 15 15 15 8 8 15 15 8 8 14 14 17 17 31 31 14 14 31 31 6 6 18 18 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 30 30 1 1 15 15 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 8 8 8 8 8 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 12 20 21 12 20 21 13 22 23 13 22 23 2 8 2 8 11 18 19 11 18 19 3 7 3 7 16 30 16 30 3 6 3 6 4 16 4 16 2 5 2 5 2 5 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 17 1 17 4 7 4 7 -81.9686 40.6211 156.9771 97.991 -139.4193 -23.0633 -88.9889 32.7244 147.9781 91.054 -147.2327 -31.979 -0.0086 179.8903 179.9478 -0.1532 -109.2096 132.1891 15.6458 66.242 -52.3593 -168.9026 0.1522 -179.3736 -175.1688 5.3054 179.8644 -0.9009 -4.8669 174.3678 178.0131 -2.4705 -1.4378 178.0786 179.6506 -0.6542 -0.9039 178.7913 -77.3711 102.727 42.3545 -137.5474 159.9751 -19.9268 -60.6276 59.8148 -179.6899 178.0542 -61.5034 58.9919 59.6497 -179.9079 -59.4126 -59.0834 61.2493 -178.9677 -179.8775 -59.5447 60.2382 63.786 -175.8813 -56.0983 -179.1201 1.3418 1.7029 -177.8352 1.3993 -178.25 -179.0411 1.3096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7688 LenP2D= 25350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.99D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00410 0.00419 0.00434 0.00599 0.00751 0.00901 0.01117 0.01176 0.01294 0.01320 0.01421 0.01617 0.01883 0.02043 0.02256 0.02783 0.03777 0.04083 0.04188 0.05306 0.05468 0.05507 0.05538 0.05638 0.05711 0.06036 0.06931 0.09348 0.09523 0.09730 0.12698 0.12854 0.13137 0.15691 0.15909 0.15960 0.15997 0.16000 0.16003 0.16008 0.16152 0.21435 0.22010 0.22147 0.22644 0.23359 0.24010 0.24703 0.24891 0.24995 0.25012 0.25052 0.25941 0.27878 0.28570 0.29671 0.29765 0.31518 0.31722 0.31787 0.31969 0.32186 0.32422 0.33052 0.33212 0.33766 0.33890 0.33940 0.34027 0.34073 0.34171 0.34224 0.34884 0.35137 0.36625 0.39139 0.42427 0.42603 0.44093 0.44518 0.52301 0.53005 0.55613 0.82368 0.94856 1.00060 RFO step: Lambda=-8.06561819D-07. 1 2 3 0.00211948 0.00000375 0.00000000 0.00000213 0.00000149 0.00000149 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.63263 2.41585 2.39066 2.37735 2.81285 2.81156 2.60166 2.80363 2.67498 2.63877 2.64858 2.70795 1.93771 2.91914 2.08481 2.07518 2.91524 2.08942 2.08406 2.91773 2.08972 2.08560 2.08419 2.08869 2.08831 2.08827 2.08788 2.08803 2.58851 2.06496 2.76927 2.04407 2.05406 2.18487 2.06046 2.09301 2.12846 2.25126 2.01394 2.01789 1.93272 1.89080 1.86977 1.85833 2.00255 1.90733 1.96025 1.87913 1.87914 1.93434 1.91403 1.89490 1.96999 1.86571 1.92059 1.91394 1.93371 1.85513 2.14691 2.05377 2.08251 1.92377 1.94814 1.92143 1.89584 1.88854 1.88464 1.94187 1.94452 1.92049 1.88299 1.88430 1.88765 2.14688 2.14691 1.98940 2.11593 2.03057 2.13606 2.09396 2.04887 2.14035 2.11576 2.22785 1.93957 -1.54254 0.59172 2.63175 1.57934 -2.56959 -0.52955 -1.55109 0.55463 2.56206 1.61186 -2.56560 -0.55817 -0.03268 3.10889 3.08744 -0.05417 -1.88287 2.36844 0.31269 1.20604 -0.82583 -2.88158 0.00220 -3.13697 -3.08558 0.05843 -3.13688 -0.03238 -0.05007 3.05442 3.11051 -0.03349 -0.01523 3.12395 -3.13822 -0.00158 -0.01251 3.12413 -1.23805 1.90357 0.81381 -2.32776 2.92609 -0.21548 -1.09083 1.01760 3.11032 3.08972 -1.08504 1.00768 0.99786 3.10629 -1.08418 -1.10950 0.99253 3.08606 3.09572 -1.08543 1.00810 1.05333 -3.12782 -1.03429 -3.13457 0.01006 0.04639 -3.09216 0.01216 -3.12408 -3.13240 0.01454 0.00004 0.00004 0.00003 0.00000 0.00000 0.00003 0.00006 -0.00007 -0.00002 -0.00004 -0.00003 0.00004 0.00002 0.00008 0.00001 -0.00008 0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00006 0.00003 0.00005 0.00003 0.00005 0.00003 0.00004 0.00000 0.00000 0.00014 0.00005 -0.00012 0.00007 -0.00001 -0.00003 0.00004 0.00011 -0.00004 -0.00006 0.00016 0.00000 -0.00007 -0.00007 -0.00005 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00010 -0.00012 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00005 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00007 -0.00008 0.00008 -0.00004 -0.00003 0.00010 -0.00001 -0.00009 0.00006 -0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00003 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00006 -0.00004 0.00006 -0.00004 0.00001 0.00002 0.00002 0.00002 -0.00007 0.00003 -0.00007 0.00004 -0.00004 0.00000 -0.00004 0.00000 -0.00002 -0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00033 0.00017 0.00017 0.00020 -0.00004 -0.00011 0.00010 -0.00004 -0.00009 -0.00009 -0.00007 -0.00012 0.00003 0.00001 -0.00004 -0.00011 0.00004 0.00002 -0.00010 0.00009 -0.00007 -0.00008 0.00007 0.00008 0.00005 0.00007 0.00005 0.00004 -0.00001 0.00002 0.00015 -0.00003 0.00013 -0.00010 0.00008 -0.00006 0.00002 0.00030 -0.00006 -0.00024 0.00014 0.00017 -0.00030 -0.00007 -0.00017 0.00026 0.00011 0.00015 -0.00018 -0.00006 -0.00001 0.00000 0.00012 -0.00016 0.00018 -0.00002 -0.00018 0.00005 0.00016 0.00020 -0.00037 0.00006 0.00015 -0.00014 -0.00004 0.00002 -0.00006 -0.00012 0.00007 -0.00009 0.00006 0.00004 0.00004 0.00010 0.00009 -0.00019 0.00020 -0.00012 -0.00007 0.00009 0.00011 -0.00019 0.00009 0.00002 -0.00011 0.00156 0.00165 0.00163 0.00312 0.00321 0.00319 0.00013 0.00007 0.00014 -0.00156 -0.00161 -0.00155 -0.00037 0.00030 0.00133 0.00199 -0.00165 -0.00175 -0.00199 -0.00068 -0.00078 -0.00101 0.00071 0.00027 -0.00028 -0.00072 -0.00027 -0.00023 0.00074 0.00078 -0.00013 0.00031 -0.00016 0.00029 -0.00009 0.00009 -0.00006 0.00011 -0.00078 -0.00141 -0.00054 -0.00117 -0.00036 -0.00100 0.00036 0.00046 0.00039 0.00015 0.00024 0.00017 0.00020 0.00029 0.00022 0.00059 0.00063 0.00067 0.00072 0.00076 0.00080 0.00078 0.00082 0.00086 -0.00006 -0.00028 -0.00010 -0.00033 -0.00014 -0.00033 0.00007 -0.00012 -0.00029 -0.00012 -0.00015 -0.00021 0.00005 0.00009 0.00004 -0.00021 -0.00002 -0.00008 -0.00003 0.00027 0.00000 0.00038 0.00000 -0.00023 -0.00002 -0.00009 -0.00008 -0.00028 0.00000 -0.00026 0.00008 0.00015 0.00006 0.00015 0.00015 0.00011 0.00001 -0.00009 0.00028 0.00024 -0.00077 0.00050 0.00004 -0.00021 0.00013 0.00031 -0.00020 -0.00012 0.00080 -0.00017 0.00015 -0.00061 0.00006 -0.00026 0.00001 -0.00018 0.00025 0.00011 0.00010 -0.00032 -0.00013 -0.00017 0.00009 0.00028 0.00026 -0.00035 -0.00011 0.00015 -0.00004 -0.00029 -0.00019 0.00009 0.00029 0.00005 0.00006 -0.00029 0.00009 0.00024 -0.00002 0.00015 -0.00016 0.00000 0.00025 -0.00024 0.00025 -0.00017 -0.00007 0.00044 -0.00021 -0.00022 0.00026 -0.00011 -0.00014 -0.00230 -0.00227 -0.00260 -0.00420 -0.00417 -0.00450 0.00193 0.00207 0.00161 0.00400 0.00415 0.00368 -0.00071 -0.00286 -0.00278 -0.00493 0.00226 0.00265 0.00297 0.00139 0.00179 0.00210 0.00263 -0.00288 0.00353 -0.00198 0.00166 0.00188 0.00075 0.00098 -0.00406 0.00145 -0.00355 0.00196 -0.00229 0.00031 -0.00280 -0.00020 0.00123 0.00326 0.00109 0.00313 0.00037 0.00240 0.00124 0.00128 0.00129 0.00138 0.00142 0.00143 0.00163 0.00167 0.00169 0.00004 -0.00012 -0.00011 0.00016 -0.00001 0.00001 0.00027 0.00010 0.00011 0.00084 0.00126 0.00061 0.00102 0.00151 -0.00130 0.00111 -0.00170 0.00004 0.00005 0.00001 -0.00001 0.00001 -0.00002 0.00014 -0.00025 -0.00011 -0.00017 -0.00010 0.00016 0.00003 0.00039 -0.00004 -0.00034 0.00002 -0.00007 -0.00019 -0.00018 -0.00006 -0.00034 0.00014 0.00023 0.00011 0.00022 0.00019 0.00015 0.00000 -0.00007 0.00043 0.00022 -0.00063 0.00040 0.00012 -0.00027 0.00015 0.00061 -0.00026 -0.00036 0.00095 -0.00001 -0.00015 -0.00068 -0.00011 0.00000 0.00012 -0.00003 0.00007 0.00005 0.00009 -0.00032 -0.00001 -0.00033 0.00027 0.00026 0.00009 -0.00030 0.00005 0.00036 -0.00041 -0.00023 -0.00004 -0.00005 0.00025 0.00008 0.00000 -0.00041 0.00015 0.00015 0.00004 0.00019 -0.00012 0.00009 0.00034 -0.00043 0.00045 -0.00029 -0.00015 0.00052 -0.00011 -0.00041 0.00035 -0.00009 -0.00025 -0.00074 -0.00063 -0.00098 -0.00108 -0.00097 -0.00132 0.00206 0.00215 0.00175 0.00244 0.00253 0.00213 -0.00108 -0.00256 -0.00145 -0.00293 0.00061 0.00090 0.00098 0.00071 0.00101 0.00109 0.00334 -0.00262 0.00325 -0.00271 0.00139 0.00165 0.00149 0.00176 -0.00419 0.00176 -0.00371 0.00225 -0.00238 0.00040 -0.00286 -0.00009 0.00045 0.00186 0.00055 0.00196 0.00001 0.00141 0.00160 0.00174 0.00168 0.00153 0.00166 0.00161 0.00183 0.00197 0.00191 0.00063 0.00051 0.00056 0.00088 0.00076 0.00081 0.00104 0.00092 0.00097 0.00078 0.00098 0.00051 0.00070 0.00137 -0.00163 0.00118 -0.00182 2.63267 2.41591 2.39067 2.37733 2.81286 2.81155 2.60180 2.80338 2.67487 2.63860 2.64848 2.70811 1.93774 2.91954 2.08477 2.07484 2.91526 2.08935 2.08387 2.91755 2.08965 2.08526 2.08434 2.08892 2.08841 2.08849 2.08807 2.08817 2.58851 2.06490 2.76970 2.04429 2.05343 2.18527 2.06059 2.09274 2.12862 2.25188 2.01367 2.01753 1.93366 1.89079 1.86961 1.85765 2.00244 1.90734 1.96037 1.87910 1.87921 1.93439 1.91412 1.89458 1.96997 1.86538 1.92086 1.91420 1.93380 1.85482 2.14696 2.05413 2.08210 1.92354 1.94810 1.92137 1.89610 1.88862 1.88464 1.94146 1.94467 1.92064 1.88303 1.88449 1.88753 2.14697 2.14724 1.98897 2.11638 2.03028 2.13591 2.09448 2.04876 2.13994 2.11611 2.22775 1.93932 -1.54328 0.59109 2.63078 1.57826 -2.57055 -0.53087 -1.54903 0.55678 2.56381 1.61430 -2.56307 -0.55605 -0.03376 3.10633 3.08599 -0.05710 -1.88227 2.36934 0.31367 1.20676 -0.82483 -2.88049 0.00554 -3.13959 -3.08233 0.05572 -3.13549 -0.03073 -0.04858 3.05618 3.10632 -0.03173 -0.01893 3.12620 -3.14060 -0.00118 -0.01537 3.12404 -1.23759 1.90542 0.81437 -2.32580 2.92610 -0.21407 -1.08922 1.01934 3.11201 3.09124 -1.08338 1.00929 0.99969 3.10825 -1.08227 -1.10887 0.99304 3.08662 3.09660 -1.08467 1.00890 1.05438 -3.12690 -1.03332 -3.13379 0.01104 0.04690 -3.09146 0.01353 -3.12571 -3.13122 0.01273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000041 0.009215 0.002119 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.935245e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 15 15 16 16 11 14 17 9 10 11 8 14 15 14 17 31 11 18 19 12 20 21 13 22 23 24 25 26 27 28 29 16 30 17 1.3931 1.2784 1.2651 1.258 1.4885 1.4878 1.3767 1.4836 1.4155 1.3964 1.4016 1.433 1.0254 1.5447 1.1032 1.0981 1.5427 1.1057 1.1028 1.544 1.1058 1.1037 1.1029 1.1053 1.1051 1.1051 1.1049 1.1049 1.3698 1.0927 1.4654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 9 9 10 8 8 14 14 14 17 6 6 6 11 11 18 5 5 5 12 12 20 5 5 5 13 13 22 2 2 5 9 9 9 24 24 25 10 10 10 27 27 28 3 3 6 6 6 16 1 1 15 4 4 7 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 11 11 14 15 15 17 31 31 11 18 19 18 19 19 12 20 21 20 21 21 13 22 23 22 23 23 5 8 8 24 25 26 25 26 26 27 28 29 28 29 29 6 7 7 16 30 30 15 17 17 7 16 16 117.1163 117.6892 125.1837 118.0559 119.9204 121.952 128.9878 115.39 115.6166 110.7364 108.3348 107.1298 106.4746 114.7376 109.2821 112.3143 107.6665 107.6668 110.8296 109.666 108.5698 112.8719 106.8974 110.0419 109.6606 110.7934 106.291 123.0086 117.6723 119.319 110.2239 111.6204 110.0896 108.6239 108.2052 107.9817 111.2607 111.4126 110.0357 107.8876 107.9623 108.1544 123.007 123.0087 113.9841 121.2338 116.3432 122.3871 119.975 117.3916 122.6333 121.2241 127.6462 111.129 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 D69 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 14 14 14 15 15 15 8 8 15 15 8 8 14 14 17 17 31 31 14 14 31 31 6 6 18 18 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 30 30 1 1 15 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 8 8 8 8 8 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 12 20 21 12 20 21 13 22 23 13 22 23 2 8 2 8 11 18 19 11 18 19 3 7 3 7 16 30 16 30 3 6 3 6 4 16 4 16 2 5 2 5 2 5 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 17 1 17 4 7 4 -88.3808 33.9031 150.7884 90.4896 -147.2265 -30.3412 -88.8709 31.7781 146.7952 92.3529 -146.9981 -31.981 -1.8723 178.1264 176.8975 -3.1038 -107.8807 135.7013 17.9156 69.1013 -47.3166 -165.1024 0.1262 -179.7354 -176.7909 3.3475 -179.7298 -1.8555 -2.8688 175.0055 178.2194 -1.919 -0.8724 178.9892 -179.8068 -0.0904 -0.7168 178.9996 -70.9349 109.0664 46.628 -133.3707 167.6526 -12.3461 -62.4997 58.3045 178.2085 177.0277 -62.1681 57.7359 57.1729 177.9771 -62.1189 -63.5697 56.868 176.8183 177.3717 -62.1906 57.7597 60.3515 -179.2108 -59.2606 -179.5977 0.5766 2.6582 -177.1674 0.697 -178.9967 -179.4731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 229.12370319999985 AuxInfo=1/0/N:12,13,9,10,15,8,16,11,17,14,1,7,5,6,2,4,3/E:(1,2)(3,4)/CRV:5.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:31FO1O1O1NNNCCCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s5;s5;s2s5s8;s9;s10;s3s6s7;s6;s1s15;s4s7s16;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.958839 0.000000 5.377705 4.758279 0.000000 2.815943 6.509583 4.586240 0.000000 6.265168 2.279761 3.870416 6.937065 0.000000 3.605676 3.054873 2.311357 4.080458 3.384573 0.000000 3.621358 5.235564 2.310887 2.275452 5.148924 2.408181 0.000000 4.822566 2.387749 2.776851 5.561094 2.519849 1.480982 3.764756 0.000000 7.037124 2.757191 5.244139 7.907229 1.493404 4.660925 6.326434 3.892975 0.000000 7.011526 3.655097 3.295256 7.133462 1.486384 3.753366 5.083403 2.970643 2.541793 0.000000 5.215267 1.225439 3.721837 6.250318 1.381513 2.464352 4.622486 1.539479 2.473106 2.536007 0.000000 6.915031 3.543796 5.517738 7.585931 2.494352 5.049086 6.245178 4.699996 1.525918 3.268096 3.365120 0.000000 8.171206 4.433563 4.157940 8.359568 2.490933 4.718512 6.211850 3.611317 3.339241 1.526930 3.370096 4.407177 0.000000 4.160486 4.275416 1.218242 3.592629 3.963064 1.432343 1.409612 2.500871 5.276993 3.836516 3.468651 5.457807 4.864918 0.000000 2.331112 3.100767 3.586764 3.639462 4.182205 1.404005 2.797355 2.491502 5.198346 4.879912 3.059263 5.428944 5.912680 2.482451 0.000000 1.331602 4.322304 4.046816 2.423048 5.281020 2.381341 2.417889 3.731924 6.227074 5.859795 4.298486 6.191222 7.007386 2.829442 1.357265 0.000000 2.361170 5.370792 3.650117 1.205438 5.816858 2.879105 1.445981 4.360053 6.847030 6.066832 5.074948 6.667051 7.260474 2.540131 2.503447 1.466966 0.000000 4.964451 2.598701 3.660306 6.046463 3.320903 2.138152 4.451724 1.117295 4.566116 3.889459 2.165632 5.521742 4.237427 3.306015 2.746585 4.037600 4.859111 0.000000 5.705110 3.303583 2.330957 6.012216 2.689619 2.134895 3.957253 1.118547 4.169929 2.560257 2.233206 5.043366 2.929425 2.563071 3.408670 4.510568 4.854492 1.789265 0.000000 8.102901 3.686530 5.789343 8.855852 2.129102 5.501827 7.143375 4.581273 1.111532 2.670691 3.291019 2.185587 3.037660 6.016270 6.178356 7.239280 7.790874 5.215588 4.639595 0.000000 6.960241 2.346907 5.904347 8.216418 2.131640 4.907237 6.796598 4.078978 1.118931 3.440921 2.556013 2.177087 4.063466 5.772014 5.213832 6.304810 7.136300 4.521253 4.558088 1.795828 0.000000 7.537693 4.361641 3.834259 7.468023 2.124035 4.520710 5.498382 3.958050 2.624083 1.114409 3.363841 2.917743 2.179695 4.414489 5.572764 6.413121 6.493211 4.934670 3.602601 2.595625 3.701597 0.000000 6.457618 3.919704 2.196643 6.276651 2.147204 3.092967 4.127135 2.609556 3.428720 1.119482 2.720043 3.938516 2.186320 2.876887 4.359009 5.217248 5.239045 3.626922 2.043564 3.739365 4.262151 1.779411 0.000000 5.971805 3.211108 5.337456 6.766279 2.772673 4.573378 5.665487 4.490593 2.180682 3.720745 3.226210 1.098988 5.017425 5.048040 4.719029 5.357340 5.892157 5.295528 5.024358 3.105734 2.526111 3.531979 4.147379 0.000000 7.239811 4.284380 5.204568 7.496789 2.782688 5.193890 6.054225 4.951989 2.192704 3.043398 3.836131 1.095407 4.261921 5.311704 5.746557 6.403097 6.640522 5.902255 5.106344 2.566552 3.109334 2.370596 3.617966 1.767084 0.000000 7.707520 4.280488 6.611689 8.498687 3.448177 6.088657 7.281144 5.706989 2.172719 4.225121 4.292698 1.096845 5.204031 6.539982 6.364294 7.097853 7.623288 6.456703 6.075525 2.526306 2.515916 3.785236 4.981912 1.766158 1.768979 0.000000 7.965106 4.235510 4.166741 8.324203 2.772921 4.466303 6.188961 3.183630 3.803812 2.191646 3.219262 5.036628 1.095978 4.786440 5.644142 6.822034 7.181956 3.563765 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13093 0.86134 1.02656 0.90631 1.31627 1.41926 1.20813 0.42442 0.48422 0.36039 1.13241 0.85928 0.96596 0.84538 1.23487 1.10119 1.08214 0.42928 0.38243 0.22023 1.13241 0.85928 0.96643 0.84202 1.13300 1.19807 1.09252 0.33366 0.41195 0.27835 1.13245 0.85921 0.97502 0.83406 1.07918 1.07383 1.25700 0.26546 0.29298 0.41392 1.15924 0.83105 0.82446 0.69508 0.99645 1.10747 0.96060 0.13284 0.32936 0.08001 1.15919 0.83110 0.82498 0.69559 1.03647 1.04447 1.00313 0.22164 0.22353 0.12472 1.15924 0.83104 0.83200 0.73858 1.02229 1.05631 1.02265 0.19627 0.32553 0.24360 1.17426 0.81418 0.72748 0.72591 0.81328 0.87671 0.96351 0.09841 0.17422 0.16604 1.17433 0.81429 0.73338 0.62880 0.84543 0.90947 0.87234 0.12351 0.10657 0.13568 1.17430 0.81424 0.72962 0.66465 0.96081 0.90394 0.77209 0.19188 0.13914 0.05793 1.17446 0.81413 0.78895 0.21995 0.85443 0.78600 0.87990 0.06514 0.12706 0.03382 1.17422 0.81437 0.72809 0.66668 0.93481 0.86898 0.92061 0.23794 0.11798 0.20328 1.17422 0.81436 0.72813 0.66556 0.91295 0.89710 0.91336 0.19147 0.16907 0.19205 1.17440 0.81442 0.79234 0.11305 0.84738 0.82741 0.85145 0.08286 0.15775 0.10259 1.17434 0.81418 0.76101 0.48857 0.85731 0.89954 0.84944 0.07934 0.17063 0.09260 1.17424 0.81412 0.76645 0.30146 0.87211 0.93549 0.77120 0.04760 0.08042 0.06046 1.17445 0.81408 0.79372 0.20592 0.83011 0.85396 0.84868 0.09757 0.13271 0.13590 0.50327 0.23066 0.49958 0.22850 0.51327 0.27755 0.50230 0.24177 0.51163 0.26768 0.50305 0.20548 0.51094 0.24393 0.51480 0.27191 0.51176 0.26320 0.51443 0.26581 0.51345 0.26566 0.51129 0.25783 0.49368 0.19353 0.47680 0.15888 5.1526 -1.3101 2.2823 5.7857 -103.7437 -99.6790 -107.4301 9.6747 -3.2640 -2.6444 -0.1261 3.9386 -3.8125 9.6747 -3.2640 -2.6444 32.5874 8.9807 -4.2092 -25.2034 -24.8241 21.7320 -32.9954 16.5586 12.8449 -18.9571 -4216.9883 -756.8155 -1222.4285 484.1914 -146.6757 351.6969 3.4382 -72.9029 -10.3735 -888.9430 -845.9925 -314.9900 12.1237 -19.3696 103.1104 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 0 229.12370319999985 AuxInfo=1/0/N:12,13,9,10,15,8,16,11,17,14,1,7,5,6,2,4,3/E:(1,2)(3,4)/CRV:5.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:31FO1O1O1NNNCCCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s5;s5;s2s5s8;s9;s10;s3s6s7;s6;s1s15;s4s7s16;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.952059 0.000000 5.514083 4.786408 0.000000 2.884857 6.498439 4.688863 0.000000 6.463693 2.333963 3.940320 7.128305 0.000000 3.680636 3.045717 2.356947 4.140009 3.461919 0.000000 3.674572 5.152186 2.344499 2.346303 5.230335 2.362425 0.000000 4.884776 2.419681 2.813462 5.623514 2.522783 1.483616 3.729065 0.000000 7.244419 2.776036 5.307708 8.108004 1.488496 4.726250 6.410543 3.883231 0.000000 7.256769 3.717393 3.416314 7.394124 1.487816 3.867523 5.244565 2.994102 2.539301 0.000000 5.322571 1.278415 3.750653 6.337223 1.376741 2.492042 4.605306 1.544745 2.452658 2.543524 0.000000 7.124181 3.435691 5.604844 7.804705 2.517777 5.109937 6.357535 4.681575 1.542678 3.355481 3.304282 0.000000 8.374578 4.556674 4.299504 8.598128 2.526504 4.825929 6.361593 3.657467 3.370117 1.543997 3.423839 4.524833 0.000000 4.249496 4.240550 1.265082 3.672991 4.035631 1.415539 1.401569 2.486036 5.344267 3.974769 3.467857 5.544385 5.000816 0.000000 2.392475 3.099394 3.622939 3.668326 4.301201 1.396378 2.726860 2.493529 5.320464 5.019555 3.121113 5.541702 6.025942 2.458804 0.000000 1.393127 4.304381 4.121288 2.445852 5.438609 2.410352 2.390577 3.760448 6.391304 6.059087 4.372109 6.357136 7.174853 2.856542 1.369781 0.000000 2.442701 5.325140 3.698940 1.258037 5.951665 2.884401 1.432983 4.367942 6.990598 6.261538 5.113802 6.828822 7.430497 2.558331 2.487715 1.465432 0.000000 4.949962 2.600955 3.706119 6.070862 3.273252 2.109029 4.393177 1.103234 4.498064 3.868575 2.137747 5.439730 4.235666 3.280540 2.688776 4.008391 4.829884 0.000000 5.726388 3.351464 2.326295 6.030507 2.696398 2.089679 3.886744 1.098139 4.173243 2.587773 2.238719 5.048105 3.014434 2.506382 3.359863 4.490489 4.814176 1.795316 0.000000 8.296717 3.756586 5.823406 9.032067 2.106429 5.555287 7.204335 4.577556 1.105672 2.609338 3.290296 2.194406 3.042529 6.062006 6.286649 7.385347 7.909553 5.170843 4.651983 0.000000 7.166768 2.394404 5.951409 8.411661 2.104337 4.961039 6.861718 4.051580 1.102835 3.397618 2.538744 2.177432 4.020478 5.820220 5.339158 6.469254 7.274788 4.425088 4.533556 1.793153 0.000000 7.837003 4.378840 3.976199 7.798057 2.095920 4.649729 5.721766 3.972527 2.584584 1.105830 3.340018 3.013142 2.180754 4.589068 5.740351 6.659225 6.748832 4.902311 3.620225 2.457500 3.631303 0.000000 6.727011 3.971004 2.342272 6.555690 2.134739 3.236031 4.317575 2.656494 3.406395 1.103650 2.726528 3.988229 2.193589 3.050117 4.516620 5.437502 5.454907 3.648529 2.071027 3.656240 4.219732 1.767941 0.000000 6.186051 3.000321 5.458480 7.017719 2.801215 4.637089 5.809623 4.457172 2.184628 3.841088 3.133448 1.102908 5.138179 5.159150 4.831932 5.536383 6.085179 5.181264 5.015769 3.105488 2.500339 3.687163 4.254072 0.000000 7.411526 4.160397 5.256845 7.673813 2.791212 5.219372 6.136849 4.912766 2.204092 3.144055 3.751321 1.105286 4.420237 5.366612 5.814679 6.524678 6.759643 5.815108 5.095530 2.573384 3.107173 2.509167 3.654141 1.793507 0.000000 7.956986 4.203236 6.704252 8.753656 3.466630 6.167794 7.416520 5.700204 2.184542 4.283913 4.252890 1.105084 5.287470 6.641116 6.508196 7.299033 7.818720 6.383075 6.085803 2.522141 2.531262 3.838337 5.013682 1.788625 1.788020 0.000000 8.092222 4.410828 4.234162 8.465128 2.836977 4.521690 6.242232 3.218675 3.882748 2.200565 3.307845 5.163902 1.105065 4.842345 5.701648 6.915165 7.261672 3.564811 2.520996 3.730227 4.308910 3.107260 2.555998 5.624740 5.200632 5.971834 0.000000 9.025564 4.757208 5.327778 9.459592 2.788307 5.618420 7.288514 4.364703 3.153760 2.202322 3.812132 4.425898 1.104859 5.938449 6.704558 7.905194 8.276742 4.835083 3.901410 2.531137 3.697934 2.553955 3.117137 5.182151 4.450228 4.993853 1.786591 0.000000 9.076575 5.577361 4.449216 8.991279 3.471679 5.453508 6.685556 4.429423 4.286335 2.184901 4.389205 5.270673 1.104935 5.368688 6.746935 7.807053 7.882283 5.055317 3.606419 3.857401 5.038364 2.504770 2.530502 5.932401 4.967746 6.016893 1.787501 1.789510 0.000000 2.666745 2.560622 4.472823 4.596140 4.287415 2.120880 3.817093 2.639419 5.143191 5.253800 2.967307 5.485045 6.153806 3.415237 1.092731 2.161908 3.490860 2.513229 3.674912 6.136276 4.938781 6.019394 4.957009 4.755878 5.956502 6.358317 5.768764 6.690477 6.999700 0.000000 4.508685 6.056721 2.534026 2.533006 5.865683 3.281255 1.025391 4.537372 7.042213 5.663902 5.411049 6.910495 6.761872 2.061131 3.752171 3.321525 2.091751 5.257938 4.507928 7.760006 7.600420 6.028292 4.659477 6.432665 6.541208 7.963888 6.716158 7.736907 6.932877 4.841914 0.000000 0.7793559 0.2608463 0.2294352 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7644 LenP2D= 25160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.10D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -877.765306602139 -877.310933220651 0.454373381488 -877.906120378933 -0.595187158282 -878.179911106668 -0.273790727735 -878.177762185229 0.002148921439 -878.178452919937 -0.000690734707 -878.190673111840 -0.012220191903 -878.191013001424 -0.000339889584 -878.191022202426 -0.000009201001 -878.191027942324 -0.000005739898 -878.191123547456 -0.000095605132 -878.191123817213 -0.000000269757 -878.191123799306 0.000000017907 -878.191124100464 -0.000000301158 -878.191124126864 -0.000000026400 -878.191124128476 -0.000000001612 -878.191124128589 -0.000000000114 -878.191124128612 -0.000000000023 -878.191124128622 -0.000000000010 -878.191124129 19 8.748569284442e+02 -4.586193577179e+03 1.567863170973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02718118e+00 -5.15448784e-01 8.97906745e-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 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030690697 -0.002227414 -0.045459717 -0.014003521 -0.020606111 -0.067909325 0.038162127 0.006218537 0.054447239 -0.065051185 0.046703448 -0.012632745 0.004559155 0.004972590 0.004925912 -0.005882223 0.002112742 -0.000961334 0.009743632 -0.016038435 -0.011109924 0.003679342 -0.007066061 0.015347218 -0.000276077 -0.011829720 -0.002684454 -0.008926369 0.006909493 0.001570753 0.016416112 0.013981636 0.053472143 -0.002207054 0.004975668 -0.005048763 0.005330119 -0.000902129 0.005465687 -0.032747418 -0.005699328 -0.042621320 0.012395182 -0.007620483 0.010527714 0.013133305 0.006981689 0.027071149 0.060147777 -0.034830418 0.024545219 0.000830757 0.009092548 -0.002986814 -0.007746772 0.003561587 -0.010835275 -0.003620086 0.000620535 0.000718839 -0.001469989 0.005317977 0.008658377 -0.002018873 -0.004956951 -0.001720096 0.008898015 -0.001406530 -0.004924985 -0.003335985 -0.001684514 -0.001332233 0.001327601 0.003488432 0.005708357 0.004844027 0.000677742 -0.003279019 -0.004754451 -0.004476228 -0.000526420 0.004840480 -0.000291345 -0.003118496 0.000627388 0.002255496 0.004772387 -0.002934669 0.005946128 0.005469037 0.000730349 -0.004180580 -0.005549113 0.067909325 0.019224781 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -878.209784153452 -878.209876127019 -0.000091973567 -878.209872682013 0.000003445006 -878.209877172931 -0.000004490918 -878.209877297668 -0.000000124737 -878.209877379124 -0.000000081456 -878.209877389781 -0.000000010657 -878.209877390197 -0.000000000416 -878.209877390228 -0.000000000030 -878.209877390223 0.000000000005 -878.209877390 10 8.742352097189e+02 -4.557701286442e+03 1.553928139573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 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 -24.293444 -18.771843 -18.764048 -18.747823 -14.096713 -14.073279 -14.052900 -10.068711 -10.038385 -10.016473 -10.011979 -9.987317 -9.974103 -9.951546 -9.945846 -9.908751 -9.899202 -1.125286 -1.009052 -0.974412 -0.962354 -0.922032 -0.874247 -0.871258 -0.754964 -0.717848 -0.705740 -0.682135 -0.654115 -0.614299 -0.598162 -0.589176 -0.551494 -0.533443 -0.500484 -0.481811 -0.479360 -0.463637 -0.453262 -0.444001 -0.435106 -0.421482 -0.408971 -0.402353 -0.396211 -0.394180 -0.386758 -0.381050 -0.370381 -0.361071 -0.358618 -0.349027 -0.340404 -0.338254 -0.332966 -0.324700 -0.319780 -0.314241 -0.263706 -0.262232 -0.234147 -0.231926 -0.221450 -0.213506 -0.094382 -0.056663 -0.048953 0.013779 0.042669 0.057608 0.059700 0.071845 0.076468 0.078325 0.090472 0.092991 0.101706 0.105757 0.118891 0.124154 0.133305 0.136392 0.140926 0.148785 0.152348 0.158946 0.168091 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41.554241 52.973874 37.167645 29.117585 29.117285 29.117708 22.045521 22.043829 22.046386 15.959051 15.957115 15.957621 15.956051 15.954670 15.956110 15.958494 15.958886 15.957191 15.957199 3.655389 2.241978 2.571631 2.391305 2.249924 2.189878 2.083447 1.863294 1.492105 1.706361 1.585289 1.675006 1.862373 1.508510 1.597397 1.595775 1.895027 1.479301 1.296405 1.438843 2.118861 1.351939 1.553484 1.718379 1.361534 1.241996 1.887387 1.555660 1.635559 1.721617 2.540737 1.608753 1.711969 1.566759 1.234580 2.950529 1.450711 1.529125 1.179928 1.715077 1.392405 2.170439 2.368882 2.303515 2.303546 2.052607 2.284041 1.949620 2.257050 2.218319 2.536454 2.275228 1.554966 1.525653 1.128905 1.358176 1.663189 1.231393 1.549704 1.537360 1.832541 2.127082 1.924538 1.311353 1.387737 1.236445 1.518085 1.039472 1.146154 0.988931 1.491381 1.729705 1.384905 1.233202 1.509683 1.471555 1.731829 1.330457 1.420003 1.458556 2.035496 1.403408 1.708064 1.894078 1.633663 1.638397 1.912983 2.019168 1.901001 1.743965 1.874463 1.872449 2.237534 1.729116 1.589516 2.145979 2.115162 1.684886 2.472850 2.383308 2.385656 1.750344 2.046094 2.742742 2.300992 2.111500 2.977539 2.669899 2.661760 3.435459 1.969854 2.320376 2.001947 2.091608 2.277074 2.215506 2.473491 2.514262 2.409497 2.512051 2.636911 2.644675 2.632208 2.712782 2.760191 2.578497 2.643583 2.707882 2.804875 2.784528 2.949432 2.819694 3.012823 2.749882 2.920861 3.175005 2.980780 2.900975 2.913862 2.880513 2.812987 2.903927 2.919590 2.654241 2.647884 2.796669 2.805275 2.774601 2.533350 2.835640 2.860613 2.823233 2.791504 2.903702 2.907084 2.992219 3.588306 2.955455 3.888212 3.740499 5.138100 5.184441 5.190340 6.417910 57.403893 57.398527 57.405422 57.404425 57.396864 57.408168 57.388520 57.379027 57.393925 57.387106 80.074290 80.074961 80.072874 105.845180 105.842999 105.843647 135.434520 8.742352097189D+02 PT2149.100S 2018-04-22T15:32:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 F O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.137838 -0.253183 -0.247687 -0.183104 -0.116556 -0.164801 -0.427511 -0.533995 -0.343781 -0.408609 0.256172 -0.666951 -0.658268 0.236353 -0.186961 0.176450 0.112899 0.266064 0.271928 0.209177 0.255930 0.220687 0.291468 0.245136 0.213287 0.225038 0.219759 0.220894 0.230882 0.312796 0.364326 0.00000 -14.07328 -14.05290 -10.06871 -10.03839 -10.01647 -10.01198 -9.98732 -9.97410 -9.95155 -9.94585 -9.90875 -9.89920 -1.12529 -1.00905 -0.97441 -0.96235 -0.92203 -0.87425 -0.87126 -0.75496 -0.71785 -0.70574 -0.68213 -0.65411 -0.61430 -0.59816 -0.58918 -0.55149 -0.53344 -0.50048 -0.48181 -0.47936 -0.46364 -0.45326 -0.44400 -0.43511 -0.42148 -0.40897 -0.40235 -0.39621 -0.39418 -0.38676 -0.38105 -0.37038 -0.36107 -0.35862 -0.34903 -0.34040 -0.33825 -0.33297 -0.32470 -0.31978 -0.31424 -0.26371 -0.26223 -0.23415 -0.23193 -0.22145 -0.21351 -0.09438 -0.05666 -0.04895 0.01378 0.04267 0.05761 0.05970 0.07185 0.07647 0.07832 0.09047 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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 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|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 -24.29344 -18.77184 -18.76405 -18.74782 -14.09671 -14.07328 -14.05290 -10.06871 -10.03839 -10.01647 -10.01198 -9.98732 -9.97410 -9.95155 -9.94585 -9.90875 -9.89920 -1.12529 -1.00905 -0.97441 -0.96235 -0.92203 -0.87425 -0.87126 -0.75496 -0.71785 -0.70574 -0.68213 -0.65411 -0.61430 -0.59816 -0.58918 -0.55149 -0.53344 -0.50048 -0.48181 -0.47936 -0.46364 -0.45326 -0.44400 -0.43511 -0.42148 -0.40897 -0.40235 -0.39621 -0.39418 -0.38676 -0.38105 -0.37038 -0.36107 -0.35862 -0.34903 -0.34040 -0.33825 -0.33297 -0.32470 -0.31978 -0.31424 -0.26371 -0.26223 -0.23415 -0.23193 -0.22145 -0.21351 -0.09438 -0.05666 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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 F O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.161953 -0.289214 -0.280217 -0.217851 -0.106889 -0.142743 -0.406314 -0.523067 -0.349535 -0.414845 0.267297 -0.656026 -0.643312 0.237960 -0.176033 0.188181 0.111339 0.270801 0.270426 0.210295 0.259110 0.227588 0.290662 0.251676 0.209318 0.222042 0.218400 0.218627 0.229740 0.315507 0.369029 0.00000 2.42274171e+00 -6.87176567e-01 1.01016679e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1580 -1.7466 2.5676 6.8967 -104.8631 -99.4374 -108.9707 9.5415 -3.4352 -2.7973 -0.4394 4.9863 -4.5470 9.5415 -3.4352 -2.7973 69.1223 4.1552 -2.8541 -20.9229 -29.6932 26.8295 -27.4670 13.4489 9.8446 -17.7055 -4488.7288 -713.6175 -1256.4550 499.9742 -165.2970 345.7276 13.2731 -79.0529 -11.8132 -920.7104 -884.5035 -312.4165 13.4377 -26.3410 100.4887 0 -878.2098774 5.659E-9 7.353E-5 -0.3266666,3.707228,-3.3805614,7.0938893,-2.5540171,-2.079723 C01 [X(C10H14F1N3O3)] 2.4227417 -0.6871766 1.0101668 @ -0.000062525 0.000011478 -0.000005453 0.000015187 0.000015856 -0.000049632 0.000099941 0.000068418 -0.000050624 -0.000040947 -0.000051882 0.000003935 0.000067194 0.000008980 0.000158345 0.000018334 0.000000653 0.000002546 0.000109793 -0.000148925 -0.000125805 -0.000097004 0.000096390 0.000095057 -0.000064700 -0.000043825 -0.000065326 -0.000050970 -0.000034457 0.000034501 0.000016589 -0.000038223 -0.000175254 -0.000004702 0.000004724 -0.000015535 -0.000014547 0.000081401 -0.000005195 -0.000147455 -0.000153139 0.000241089 0.000039615 0.000081985 0.000132025 0.000050599 -0.000185614 -0.000179809 -0.000023959 0.000272661 0.000077811 0.000038200 -0.000018915 -0.000033057 -0.000024805 0.000012686 -0.000077943 -0.000014535 -0.000006710 -0.000001552 0.000032099 0.000013768 0.000024066 -0.000035310 0.000016898 -0.000014872 0.000073820 -0.000005546 -0.000002993 -0.000032691 -0.000017085 -0.000006248 0.000022084 0.000037796 0.000041550 0.000016737 0.000006769 -0.000021353 -0.000040671 -0.000031444 -0.000025126 0.000039368 -0.000001974 -0.000007433 0.000026763 0.000000741 0.000031911 -0.000002092 -0.000008373 0.000010131 -0.000009408 0.000014908 0.000010245 229.12370319999985 AuxInfo=1/0/N:12,13,9,10,15,8,16,11,17,14,1,7,5,6,2,4,3/E:(1,2)(3,4)/CRV:5.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:31FO1O1O1NNNCCCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s5;s5;s2s5s8;s9;s10;s3s6s7;s6;s1s15;s4s7s16;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000296426 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H14FN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.12370319999985 0 1 AuxInfo=1/0/N:12,13,9,10,15,8,16,11,17,14,1,7,5,6,2,4,3/E:(1,2)(3,4)/CRV:5.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:31FO1O1O1NNNCCCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s5;s5;s2s5s8;s9;s10;s3s6s7;s6;s1s15;s4s7s16;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29526.inp" -scrdir="/scratch/" chk=000296426-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 000296426 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 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000326 0.000092 0.087251 0.023281 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.136045e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1251.3280635072 198 464 198 64 64 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 31 31 31 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 0 229.12370319999985 AuxInfo=1/0/N:12,13,9,10,15,8,16,11,17,14,1,7,5,6,2,4,3/E:(1,2)(3,4)/CRV:5.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:31FO1O1O1NNNCCCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s5;s5;s2s5s8;s9;s10;s3s6s7;s6;s1s15;s4s7s16;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.952060 0.000000 5.514083 4.786409 0.000000 2.884856 6.498440 4.688863 0.000000 6.463693 2.333963 3.940320 7.128305 0.000000 3.680637 3.045717 2.356947 4.140010 3.461918 0.000000 3.674572 5.152185 2.344499 2.346304 5.230334 2.362424 0.000000 4.884776 2.419681 2.813462 5.623514 2.522782 1.483616 3.729064 0.000000 7.244420 2.776036 5.307709 8.108004 1.488497 4.726250 6.410543 3.883232 0.000000 7.256769 3.717393 3.416314 7.394123 1.487816 3.867522 5.244564 2.994102 2.539302 0.000000 5.322571 1.278415 3.750653 6.337223 1.376740 2.492041 4.605305 1.544745 2.452658 2.543524 0.000000 7.124181 3.435690 5.604844 7.804704 2.517778 5.109936 6.357534 4.681574 1.542678 3.355481 3.304281 0.000000 8.374579 4.556675 4.299504 8.598128 2.526504 4.825929 6.361593 3.657468 3.370117 1.543997 3.423840 4.524834 0.000000 4.249496 4.240551 1.265082 3.672991 4.035631 1.415539 1.401568 2.486037 5.344267 3.974769 3.467857 5.544384 5.000816 0.000000 2.392475 3.099395 3.622939 3.668326 4.301201 1.396378 2.726859 2.493529 5.320464 5.019555 3.121114 5.541701 6.025942 2.458804 0.000000 1.393127 4.304381 4.121288 2.445852 5.438608 2.410352 2.390577 3.760448 6.391304 6.059087 4.372109 6.357135 7.174853 2.856542 1.369780 0.000000 2.442700 5.325140 3.698940 1.258037 5.951665 2.884401 1.432984 4.367942 6.990598 6.261538 5.113802 6.828821 7.430497 2.558331 2.487714 1.465432 0.000000 4.949962 2.600956 3.706119 6.070862 3.273251 2.109029 4.393177 1.103234 4.498064 3.868575 2.137747 5.439730 4.235666 3.280540 2.688776 4.008391 4.829884 0.000000 5.726388 3.351465 2.326295 6.030507 2.696397 2.089679 3.886743 1.098139 4.173243 2.587773 2.238719 5.048105 3.014435 2.506382 3.359863 4.490489 4.814176 1.795316 0.000000 8.296717 3.756585 5.823406 9.032067 2.106429 5.555286 7.204334 4.577556 1.105671 2.609338 3.290296 2.194407 3.042529 6.062006 6.286648 7.385347 7.909553 5.170843 4.651983 0.000000 7.166769 2.394404 5.951409 8.411661 2.104338 4.961039 6.861718 4.051581 1.102835 3.397619 2.538744 2.177432 4.020479 5.820221 5.339158 6.469254 7.274789 4.425089 4.533556 1.793152 0.000000 7.837003 4.378839 3.976199 7.798056 2.095920 4.649728 5.721766 3.972527 2.584583 1.105830 3.340018 3.013142 2.180754 4.589068 5.740350 6.659225 6.748832 4.902310 3.620224 2.457500 3.631303 0.000000 6.727011 3.971004 2.342273 6.555690 2.134738 3.236031 4.317575 2.656494 3.406394 1.103650 2.726527 3.988229 2.193588 3.050117 4.516620 5.437502 5.454907 3.648529 2.071027 3.656239 4.219732 1.767941 0.000000 6.186051 3.000320 5.458480 7.017718 2.801215 4.637088 5.809622 4.457172 2.184628 3.841088 3.133448 1.102908 5.138179 5.159150 4.831932 5.536383 6.085179 5.181264 5.015769 3.105488 2.500339 3.687162 4.254071 0.000000 7.411527 4.160397 5.256845 7.673814 2.791213 5.219371 6.136849 4.912766 2.204091 3.144055 3.751321 1.105286 4.420237 5.366612 5.814679 6.524678 6.759644 5.815109 5.095530 2.573384 3.107173 2.509167 3.654141 1.793507 0.000000 7.956986 4.203235 6.704253 8.753656 3.466630 6.167793 7.416520 5.700204 2.184541 4.283914 4.252890 1.105085 5.287470 6.641116 6.508196 7.299033 7.818720 6.383075 6.085803 2.522141 2.531262 3.838337 5.013681 1.788624 1.788019 0.000000 8.092223 4.410829 4.234163 8.465129 2.836977 4.521691 6.242232 3.218675 3.882748 2.200564 3.307845 5.163902 1.105064 4.842346 5.701649 6.915165 7.261672 3.564812 2.520996 3.730226 4.308911 3.107259 2.555998 5.624740 5.200632 5.971834 0.000000 9.025565 4.757208 5.327779 9.459593 2.788308 5.618420 7.288515 4.364704 3.153760 2.202323 3.812133 4.425899 1.104859 5.938450 6.704559 7.905194 8.276743 4.835083 3.901410 2.531137 3.697935 2.553955 3.117137 5.182152 4.450229 4.993854 1.786591 0.000000 9.076575 5.577361 4.449216 8.991279 3.471678 5.453507 6.685556 4.429423 4.286335 2.184900 4.389205 5.270673 1.104935 5.368689 6.746935 7.807053 7.882283 5.055317 3.606419 3.857401 5.038364 2.504770 2.530502 5.932401 4.967745 6.016893 1.787500 1.789510 0.000000 2.666746 2.560623 4.472823 4.596140 4.287415 2.120880 3.817093 2.639419 5.143192 5.253800 2.967307 5.485045 6.153806 3.415237 1.092732 2.161908 3.490860 2.513229 3.674912 6.136276 4.938781 6.019393 4.957009 4.755878 5.956502 6.358317 5.768765 6.690478 6.999700 0.000000 4.508685 6.056722 2.534026 2.533006 5.865683 3.281255 1.025392 4.537373 7.042213 5.663902 5.411049 6.910495 6.761872 2.061131 3.752171 3.321525 2.091752 5.257938 4.507928 7.760006 7.600420 6.028292 4.659478 6.432664 6.541208 7.963888 6.716158 7.736907 6.932877 4.841915 0.000000 C10H14FN3O3 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 0 229.12370319999985 AuxInfo=1/0/N:12,13,9,10,15,8,16,11,17,14,1,7,5,6,2,4,3/E:(1,2)(3,4)/CRV:5.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:31FO1O1O1NNNCCCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s5;s5;s2s5s8;s9;s10;s3s6s7;s6;s1s15;s4s7s16;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7793559 0.2608463 0.2294352 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= 8515 NPrTT= 43764 LenC2= 7644 LenP2D= 25160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.10D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -877.768573536079 -876.971514068175 0.797059467904 -877.702405127145 -0.730891058970 -878.161934195211 -0.459529068065 -878.139427746642 0.022506448568 -878.195551500627 -0.056123753985 -878.208961010235 -0.013409509609 -878.209576931247 -0.000615921012 -878.209675088855 -0.000098157608 -878.209711487383 -0.000036398529 -878.209714521610 -0.000003034227 -878.209851661886 -0.000137140276 -878.209851521881 0.000000140005 -878.209851877180 -0.000000355299 -878.209851949932 -0.000000072752 -878.209851983966 -0.000000034034 -878.209851985590 -0.000000001623 -878.209851985628 -0.000000000038 -878.209851985650 -0.000000000022 -878.209851985644 0.000000000006 -878.209851986 20 8.742353599858e+02 -4.557701542213e+03 1.553928266734e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023981. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.93D-15 1.04D-09 XBig12= 4.01D+02 1.23D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.93D-15 1.04D-09 XBig12= 2.15D+02 2.53D+00. 93 vectors produced by pass 2 Test12= 8.93D-15 1.04D-09 XBig12= 6.85D-01 8.07D-02. 93 vectors produced by pass 3 Test12= 8.93D-15 1.04D-09 XBig12= 3.78D-04 4.09D-03. 64 vectors produced by pass 4 Test12= 8.93D-15 1.04D-09 XBig12= 9.32D-08 2.85D-05. 11 vectors produced by pass 5 Test12= 8.93D-15 1.04D-09 XBig12= 7.86D-12 3.87D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.04D-09 XBig12= 1.42D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 449 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.281 -14.100 132.366 11.202 9.100 106.415 348.091 -54.766 259.336 42.779 39.690 190.575 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1925.600S 2018-04-22T15:40:19.000+02:00 -24.29345 -18.77185 -18.76405 -18.74781 -14.09672 -14.07329 -14.05286 -10.06872 -10.03839 -10.01644 -10.01198 -9.98733 -9.97410 -9.95154 -9.94584 -9.90875 -9.89920 -1.12529 -1.00906 -0.97442 -0.96234 -0.92204 -0.87425 -0.87124 -0.75497 -0.71785 -0.70574 -0.68213 -0.65412 -0.61430 -0.59816 -0.58917 -0.55150 -0.53345 -0.50048 -0.48181 -0.47936 -0.46364 -0.45325 -0.44401 -0.43511 -0.42148 -0.40897 -0.40235 -0.39621 -0.39418 -0.38676 -0.38106 -0.37038 -0.36107 -0.35861 -0.34902 -0.34041 -0.33825 -0.33296 -0.32470 -0.31978 -0.31424 -0.26372 -0.26224 -0.23415 -0.23193 -0.22143 -0.21350 -0.09438 -0.05666 -0.04895 0.01377 0.04267 0.05762 0.05970 0.07187 0.07648 0.07833 0.09052 0.09301 0.10172 0.10576 0.11889 0.12417 0.13332 0.13641 0.14094 0.14878 0.15236 0.15893 0.16810 0.17288 0.17449 0.18845 0.19356 0.20415 0.20447 0.22384 0.23094 0.23935 0.24155 0.24368 0.25137 0.26112 0.27467 0.27953 0.28698 0.29313 0.29876 0.30467 0.31418 0.32192 0.32893 0.33643 0.34157 0.35259 0.35846 0.37889 0.38186 0.39327 0.40901 0.42027 0.42288 0.43225 0.43567 0.45112 0.45879 0.47717 0.49358 0.49809 0.52124 0.52855 0.53280 0.55872 0.58584 0.61014 0.63417 0.65994 0.68863 0.69733 0.70234 0.73253 0.75022 0.75984 0.77534 0.79104 0.79549 0.81714 0.83872 0.84722 0.85511 0.86388 0.88807 0.89935 0.90701 0.92694 0.93982 0.95062 0.95769 0.97257 0.98130 0.99246 1.01053 1.03206 1.05362 1.06141 1.07880 1.08741 1.09073 1.12804 1.13293 1.15180 1.17243 1.19735 1.22114 1.29533 1.30647 1.36601 1.41257 1.44593 1.45880 1.65822 1.68730 1.70416 1.92846 22.24997 22.35910 22.41824 22.49429 22.50234 22.51906 22.57270 22.60647 22.62812 22.63796 31.42202 31.44737 31.48783 41.52125 41.53974 41.55425 52.97387 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 F O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.161948 -0.289387 -0.280131 -0.217839 -0.107048 -0.142640 -0.406116 -0.523199 -0.349609 -0.414843 0.267844 -0.656013 -0.643273 0.237630 -0.176018 0.188217 0.111276 0.270779 0.270468 0.210295 0.259113 0.227579 0.290658 0.251664 0.209299 0.222048 0.218390 0.218620 0.229733 0.315425 0.369026 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 F O O O N N N C C C C C C C C C C -0.161948 -0.289387 -0.280131 -0.217839 -0.107048 -0.142640 -0.037089 0.018049 0.119799 0.103393 0.267844 0.026999 0.023470 0.237630 0.139407 0.188217 0.111276 0.00000 -2.55808115e+00 8.40514571e-01 -3.33615683e-01 1.88281466e+02 -1.40997129e+01 1.32365951e+02 1.12024959e+01 9.09951041e+00 1.06415249e+02 -9.8725 0.0005 0.0010 0.0012 0.9013 7.0042 21.4667 34.4192 61.7944 1 2 3 4 5 6 7 8 9 10 11 12 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