Gaussian 09 GINC-KIMIK2032 CBGUSER 000248599 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 220.13999999999993 0 1 AuxInfo=1/0/N:12,13,10,11,8,9,15,16,7,6,14,17,5,4,1,2,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:31O1OO1NNC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s6;s7s8;s7s9;s4;s4;s1s5;s14;s15;s2s3s16;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s5;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16701.inp" -scrdir="/scratch/" chk=000248599.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000248599 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 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 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 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 15 15 16 16 14 17 31 17 6 12 13 7 14 28 8 9 10 11 10 18 11 19 20 21 22 23 24 25 26 27 15 16 29 17 30 1.2149 1.3764 0.9965 1.2083 1.4305 1.4908 1.4901 1.4386 1.3987 1.0217 1.4151 1.4133 1.4086 1.4043 1.3904 1.0892 1.3916 1.0893 1.0886 1.0965 1.1024 1.1008 1.1042 1.1009 1.1024 1.1045 1.5041 1.3326 1.099 1.4801 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 6 6 12 7 7 14 4 4 8 5 5 10 6 6 10 6 6 11 7 7 8 7 7 9 4 4 4 22 22 23 4 4 4 25 25 26 1 1 5 14 14 16 15 15 17 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 31 12 13 13 14 28 28 8 9 9 10 11 11 10 18 18 11 19 19 8 20 20 9 21 21 22 23 24 23 24 24 25 26 27 26 27 27 5 15 15 16 29 29 17 30 30 3 16 16 112.5315 115.6865 115.9871 111.1138 125.601 115.4441 118.9501 120.199 121.1504 118.3127 117.5622 122.6397 119.798 120.8385 120.2188 118.9359 121.0604 120.52 118.4158 120.0607 120.7056 119.2337 119.9286 120.4066 119.6646 109.3403 113.9197 109.5072 108.5092 106.7197 108.5927 114.0575 109.3583 109.3762 108.4841 108.6457 106.655 124.5744 122.0643 113.3521 122.8882 113.9787 123.0617 120.8235 123.9771 115.1915 120.1269 109.3533 130.5169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 12 12 13 13 6 6 6 13 13 13 6 6 6 12 12 12 14 14 28 28 7 7 28 28 4 4 9 9 4 4 8 8 5 5 11 11 5 5 10 10 6 6 18 18 6 6 19 19 1 1 5 5 14 14 29 29 15 15 30 30 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 3 16 8 9 8 9 22 23 24 22 23 24 25 26 27 25 26 27 10 11 10 11 1 15 1 15 10 18 10 18 11 19 11 19 8 20 8 20 9 21 9 21 7 20 7 20 7 21 7 21 16 29 16 29 17 30 17 30 2 3 2 3 1.1531 -179.4061 30.9567 -155.8313 163.7328 -23.0552 -174.9779 63.4392 -58.3751 50.0362 -71.5467 166.639 -62.8189 175.5226 59.0619 72.021 -49.6375 -166.0982 -178.7339 1.2474 2.0773 -177.9414 0.6398 -178.2754 179.8027 0.8875 173.1059 -5.9354 -0.2963 -179.3376 -173.0318 6.2406 0.3048 179.5772 179.7531 -0.2862 -0.2288 179.7319 -179.7448 0.1379 0.2362 -179.8811 0.2626 -179.6987 179.3159 -0.6454 -0.2788 179.8376 -179.5662 0.5502 108.011 -69.0006 -73.0429 109.9454 -177.4154 1.5069 -0.6737 178.2487 176.1657 -4.4704 -2.8467 176.5171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 186 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= 7039 LenP2D= 22960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.46D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00370 0.00531 0.00605 0.01001 0.01185 0.01391 0.01429 0.01645 0.01734 0.01763 0.01853 0.01996 0.02007 0.02019 0.02058 0.02072 0.02090 0.02108 0.02122 0.02198 0.02931 0.04440 0.05964 0.06923 0.06950 0.07052 0.07235 0.14053 0.15107 0.15690 0.15944 0.15993 0.15999 0.16000 0.16000 0.16002 0.16011 0.16053 0.16064 0.16149 0.16208 0.19665 0.21864 0.22043 0.22725 0.23104 0.23238 0.24363 0.24648 0.24856 0.24918 0.25041 0.25733 0.31128 0.32421 0.32963 0.33102 0.33269 0.33337 0.33418 0.33451 0.33589 0.33595 0.33935 0.34150 0.34273 0.34598 0.34687 0.34980 0.35287 0.37466 0.40112 0.41128 0.41526 0.42946 0.44075 0.44433 0.45263 0.45682 0.47073 0.48285 0.49185 0.50757 0.59869 0.84608 0.99548 RFO step: Lambda=-2.93697715D-08. 1 2 0.00062640 0.00000034 0.00000322 0.00000321 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 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 2.41031 2.66180 1.88075 2.37085 2.64327 2.77281 2.77430 2.68937 2.63129 1.93353 2.70700 2.70542 2.68411 2.68603 2.65173 2.06566 2.65446 2.06617 2.07572 2.06275 2.08102 2.09682 2.09664 2.09615 2.08112 2.09588 2.82172 2.58251 2.07346 2.79442 2.07088 1.90122 2.09573 2.09361 2.09382 2.24313 2.01209 2.02678 2.11741 2.11982 2.04596 2.05722 2.15598 2.06999 2.10890 2.10398 2.07031 2.12724 2.09735 2.05859 2.11694 2.09139 2.07486 2.09733 2.08043 2.10541 1.91047 1.95239 1.95256 1.88138 1.88120 1.88310 1.95179 1.91039 1.95119 1.88273 1.88251 1.88267 2.16999 2.09643 2.01677 2.20714 1.99526 2.07758 2.10925 2.15212 2.02125 2.13093 1.92617 2.22608 0.00548 -3.14002 0.00557 -3.13555 3.14097 -0.00015 -3.14146 1.05763 -1.05749 0.00633 -2.07777 2.09030 -1.05630 3.14154 1.05665 2.07910 -0.00624 -2.09113 3.08346 -0.06064 -0.00326 3.13583 -0.03431 3.10675 3.05202 -0.09011 -3.14031 0.00157 0.00084 -3.14047 3.13902 -0.00253 -0.00212 3.13951 3.13634 -0.00451 -0.00287 3.13946 -3.13748 0.01074 0.00158 -3.13338 0.00165 -3.14067 -3.14022 0.00064 0.00092 3.13579 -3.14071 -0.00585 2.62158 -0.43260 -0.51950 2.70950 -3.09978 0.00414 -0.04930 3.05462 3.14104 -0.00473 0.03441 -3.11136 -0.00001 -0.00007 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00007 0.00005 0.00002 0.00004 0.00004 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00002 0.00009 0.00000 0.00011 -0.00002 -0.00002 -0.00003 -0.00005 -0.00007 0.00011 0.00002 -0.00005 0.00003 -0.00005 0.00004 0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00004 -0.00005 0.00001 0.00002 0.00002 0.00001 -0.00004 -0.00004 0.00008 0.00004 -0.00006 -0.00007 0.00014 -0.00007 0.00010 -0.00017 0.00008 0.00006 -0.00008 0.00002 0.00011 -0.00006 -0.00005 0.00006 -0.00011 0.00019 0.00016 -0.00032 -0.00035 0.00013 0.00012 0.00010 0.00064 0.00063 0.00061 -0.00031 -0.00039 -0.00028 -0.00081 -0.00090 -0.00078 0.00000 -0.00009 0.00017 0.00008 0.00010 0.00011 -0.00007 -0.00006 -0.00012 -0.00031 -0.00009 -0.00028 0.00017 0.00031 0.00014 0.00028 0.00003 0.00003 0.00012 0.00012 0.00002 0.00011 -0.00008 0.00001 -0.00003 -0.00003 0.00015 0.00015 -0.00005 -0.00014 -0.00019 -0.00028 -0.00016 -0.00032 -0.00017 -0.00033 -0.00011 -0.00015 0.00005 0.00001 0.00020 0.00002 0.00024 0.00006 0.00001 -0.00015 -0.00001 0.00003 0.00001 -0.00006 -0.00006 0.00000 0.00003 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00006 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00005 0.00000 0.00003 -0.00001 0.00006 -0.00005 -0.00002 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00013 0.00003 0.00002 0.00003 0.00007 0.00000 -0.00014 0.00002 0.00002 0.00003 -0.00003 -0.00003 0.00006 -0.00018 0.00011 0.00009 0.00001 -0.00011 0.00010 0.00003 0.00006 -0.00009 -0.00007 0.00012 0.00002 0.00043 -0.00041 -0.00001 0.00038 0.00030 0.00034 0.00081 0.00074 0.00078 -0.00057 -0.00064 -0.00059 -0.00100 -0.00108 -0.00102 0.00002 -0.00015 0.00027 0.00010 0.00026 0.00024 0.00001 -0.00001 -0.00005 -0.00017 -0.00044 -0.00056 0.00008 0.00007 0.00047 0.00045 -0.00007 0.00012 0.00010 0.00028 0.00011 -0.00001 -0.00007 -0.00018 0.00016 -0.00002 0.00028 0.00010 -0.00023 -0.00011 -0.00021 -0.00009 0.00019 -0.00004 0.00021 -0.00003 -0.00023 -0.00013 0.00001 0.00012 0.00021 0.00041 0.00012 0.00032 0.00000 -0.00018 -0.00003 0.00002 0.00008 -0.00002 -0.00003 0.00004 0.00007 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00005 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00004 0.00000 0.00013 0.00000 0.00006 -0.00006 -0.00007 -0.00003 0.00008 0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00007 -0.00018 0.00004 0.00005 0.00005 0.00008 -0.00004 -0.00018 0.00010 0.00006 -0.00002 -0.00010 0.00011 -0.00001 -0.00008 -0.00006 0.00017 0.00007 -0.00019 0.00012 0.00014 0.00000 -0.00014 -0.00001 0.00002 0.00021 0.00059 -0.00073 -0.00035 0.00051 0.00043 0.00045 0.00145 0.00137 0.00139 -0.00088 -0.00103 -0.00087 -0.00182 -0.00197 -0.00181 0.00003 -0.00024 0.00044 0.00018 0.00036 0.00035 -0.00007 -0.00007 -0.00017 -0.00048 -0.00053 -0.00084 0.00025 0.00037 0.00061 0.00073 -0.00004 0.00015 0.00022 0.00040 0.00012 0.00009 -0.00014 -0.00017 0.00013 -0.00005 0.00043 0.00025 -0.00028 -0.00025 -0.00040 -0.00037 0.00003 -0.00037 0.00004 -0.00036 -0.00034 -0.00028 0.00006 0.00012 0.00041 0.00043 0.00036 0.00038 2.41031 2.66162 1.88072 2.37087 2.64335 2.77279 2.77426 2.68941 2.63135 1.93352 2.70699 2.70545 2.68409 2.68602 2.65176 2.06566 2.65446 2.06616 2.07573 2.06274 2.08103 2.09685 2.09659 2.09616 2.08113 2.09587 2.82175 2.58249 2.07347 2.79446 2.07088 1.90135 2.09573 2.09367 2.09377 2.24306 2.01206 2.02686 2.11742 2.11981 2.04596 2.05718 2.15601 2.06999 2.10890 2.10398 2.07031 2.12724 2.09733 2.05861 2.11694 2.09142 2.07483 2.09733 2.08043 2.10541 1.91045 1.95246 1.95238 1.88142 1.88124 1.88315 1.95187 1.91035 1.95101 1.88283 1.88257 1.88265 2.16989 2.09654 2.01676 2.20706 1.99521 2.07775 2.10933 2.15193 2.02137 2.13107 1.92617 2.22595 0.00547 -3.14001 0.00579 -3.13497 3.14024 -0.00051 -3.14095 1.05806 -1.05705 0.00778 -2.07640 2.09168 -1.05718 3.14051 1.05579 2.07729 -0.00821 -2.09293 3.08348 -0.06089 -0.00281 3.13600 -0.03395 3.10710 3.05195 -0.09018 -3.14048 0.00109 0.00031 -3.14131 3.13927 -0.00216 -0.00152 3.14024 3.13630 -0.00437 -0.00266 3.13986 -3.13736 0.01084 0.00144 -3.13355 0.00179 -3.14073 -3.13979 0.00089 0.00064 3.13554 -3.14111 -0.00621 2.62161 -0.43297 -0.51947 2.70914 -3.10012 0.00386 -0.04924 3.05474 3.14144 -0.00430 0.03477 -3.11097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000010 0.002823 0.000626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.320317e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 15 15 16 16 14 17 31 17 6 12 13 7 14 28 8 9 10 11 10 18 11 19 20 21 22 23 24 25 26 27 15 16 29 17 30 1.2755 1.4086 0.9952 1.2546 1.3988 1.4673 1.4681 1.4232 1.3924 1.0232 1.4325 1.4316 1.4204 1.4214 1.4032 1.0931 1.4047 1.0934 1.0984 1.0916 1.1012 1.1096 1.1095 1.1092 1.1013 1.1091 1.4932 1.3666 1.0972 1.4787 1.0959 -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 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 17 6 6 12 7 7 14 4 4 8 5 5 10 6 6 10 6 6 11 7 7 8 7 7 9 4 4 4 22 22 23 4 4 4 25 25 26 1 1 5 14 14 16 15 15 17 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 31 12 13 13 14 28 28 8 9 9 10 11 11 10 18 18 11 19 19 8 20 20 9 21 21 22 23 24 23 24 24 25 26 27 26 27 27 5 15 15 16 29 29 17 30 30 3 16 16 108.9316 120.0767 119.9551 119.9672 128.5219 115.2843 116.1258 121.3186 121.4566 117.2248 117.8698 123.5284 118.6017 120.8313 120.5489 118.6198 121.8821 120.1696 117.9483 121.2915 119.8281 118.8804 120.1683 119.1997 120.6308 109.4617 111.8638 111.8735 107.7954 107.7846 107.8939 111.8291 109.4571 111.795 107.8724 107.8598 107.8692 124.3311 120.1164 115.5524 126.4598 114.3202 119.0365 120.8513 123.3072 115.8091 122.093 110.3613 127.5453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 12 12 13 13 6 6 6 13 13 13 6 6 6 12 12 12 14 14 28 28 7 7 28 28 4 4 9 9 4 4 8 8 5 5 11 11 5 5 10 10 6 6 18 18 6 6 19 19 1 1 5 5 14 14 29 29 15 15 30 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 17 17 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 3 16 8 9 8 9 22 23 24 22 23 24 25 26 27 25 26 27 10 11 10 11 1 15 1 15 10 18 10 18 11 19 11 19 8 20 8 20 9 21 9 21 7 20 7 20 7 21 7 21 16 29 16 29 17 30 17 30 2 3 2 0.3139 -179.9101 0.3193 -179.6539 179.9645 -0.0088 -179.9922 60.5979 -60.5898 0.3626 -119.0472 119.7651 -60.5217 179.9972 60.5417 119.1239 -0.3573 -119.8128 176.6692 -3.4747 -0.1865 179.6696 -1.9656 178.0036 174.8677 -5.163 -179.9263 0.09 0.048 -179.9357 179.8526 -0.1451 -0.1217 179.8806 179.6989 -0.2587 -0.1645 179.8779 -179.7644 0.6156 0.0907 -179.5293 0.0947 -179.9473 -179.9212 0.0367 0.0528 179.6673 -179.9495 -0.335 150.2053 -24.7864 -29.7653 155.243 -177.6044 0.2371 -2.8249 175.0166 179.9681 -0.2713 1.9718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13999999999993 AuxInfo=1/0/N:12,13,10,11,8,9,15,16,7,6,14,17,5,4,1,2,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:31O1OO1NNC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s6;s7s8;s7s9;s4;s4;s1s5;s14;s15;s2s3s16;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s5;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.598671 0.000000 5.208755 2.241385 0.000000 6.570256 10.785667 10.860035 0.000000 2.315376 5.328599 5.176901 5.683834 0.000000 5.244491 9.369693 9.435937 1.430489 4.259101 0.000000 2.930537 6.666782 6.614764 4.246982 1.438624 2.821445 0.000000 5.286760 8.660088 8.781851 2.466868 3.717690 1.415143 2.424772 0.000000 4.154718 8.842802 8.808352 2.476980 3.755945 1.413325 2.420481 2.428436 0.000000 4.320232 7.326208 7.404944 3.740638 2.434970 2.439918 1.408592 1.390419 2.798676 0.000000 2.820991 7.541434 7.435989 3.749817 2.494225 2.442019 1.404343 2.803002 1.391584 2.433591 0.000000 7.685197 11.362149 11.614850 1.490800 6.493468 2.473357 5.103645 2.873728 3.757202 4.254964 4.898557 0.000000 6.956731 11.543690 11.643311 1.490109 6.523050 2.476834 5.108523 3.774747 2.863057 4.911218 4.251589 2.458320 0.000000 1.214891 4.817545 4.460835 6.631258 1.398713 5.226647 2.523652 4.941772 4.400412 3.758893 3.010753 7.591957 7.256116 0.000000 2.382981 3.580596 2.957619 8.028138 2.426252 6.608999 3.811420 6.143716 5.877321 4.838307 4.494470 8.903862 8.727797 1.504142 0.000000 3.358143 2.331345 2.444249 8.717000 3.131059 7.287430 4.511502 6.702586 6.660083 5.368196 5.314831 9.447672 9.443780 2.493013 1.332610 0.000000 4.657909 1.376361 1.208304 10.144092 4.503429 8.714173 5.918269 8.056922 8.113755 6.692157 6.760299 10.841694 10.907273 3.856597 2.446985 1.480077 0.000000 6.316805 9.280089 9.467046 2.701381 4.575607 2.177280 3.405741 1.089202 3.422303 2.141284 3.892067 2.543577 4.137709 5.877419 6.976573 7.450978 8.743342 0.000000 4.557725 9.577502 9.506152 2.724038 4.627631 2.178926 3.397989 3.424646 1.089296 3.887779 2.136762 4.119571 2.519895 5.046636 6.549396 7.377612 8.831669 4.337659 0.000000 4.850624 6.965324 7.096849 4.607061 2.651924 3.419977 2.176013 2.143968 3.887199 1.088564 3.424952 4.879475 5.872990 4.050451 4.838878 5.207774 6.400733 2.449059 4.976326 0.000000 2.105647 7.357912 7.149180 4.629162 2.748143 3.431452 2.175631 3.899526 2.156228 3.431110 1.096535 5.865172 4.879267 2.713633 4.202353 5.104502 6.521838 4.988596 2.452666 4.338338 0.000000 8.630958 12.457144 12.672876 2.127523 7.532614 3.397898 6.126157 3.921561 4.578935 5.311076 5.816378 1.102410 2.623294 8.599780 9.936674 10.519498 11.918188 3.543808 4.753005 5.929276 6.729446 0.000000 7.769813 11.149367 11.612132 2.182907 6.573384 2.837867 5.235034 3.126038 4.021100 4.397661 5.076485 1.100822 2.859994 7.661049 8.947069 9.355150 10.751970 2.811897 4.400064 4.973122 6.023209 1.788189 0.000000 7.796523 11.147100 11.346565 2.130977 6.332453 2.736096 5.021709 2.616484 4.139207 3.950027 5.092248 1.104182 3.401912 7.545209 8.757509 9.283877 10.616592 1.928633 4.704340 4.376766 6.136268 1.770569 1.790567 0.000000 6.927204 11.358507 11.640363 2.184015 6.603122 2.840040 5.236926 4.084015 3.051809 5.124492 4.347375 2.865619 1.100912 7.270971 8.739839 9.346247 10.823853 4.494990 2.660348 6.086111 4.899188 3.126126 2.840873 3.896335 0.000000 8.032209 12.612314 12.698273 2.127133 7.557314 3.400535 6.130668 4.581766 3.927622 5.817924 5.319105 2.620417 1.102388 8.324650 9.790202 10.516505 11.974532 4.747232 3.556148 6.720837 5.947494 2.301926 3.114581 3.581972 1.787962 0.000000 6.526142 11.468413 11.401483 2.128933 6.388930 2.743797 5.034517 4.137936 2.649394 5.092845 3.978911 3.400292 1.104481 6.961465 8.453604 9.282920 10.736692 4.687122 1.990480 6.122659 4.422638 3.580019 3.892367 4.209369 1.791477 1.770047 0.000000 3.202924 4.960001 4.863504 6.160793 1.021677 4.763100 2.091987 3.937716 4.512065 2.550577 3.372460 6.793833 7.151825 2.093720 2.536696 2.981669 4.199472 4.609484 5.466241 2.323565 3.751063 7.853295 6.854275 6.483323 7.258977 8.146377 7.116447 0.000000 2.839921 4.038389 2.748865 8.587580 3.132587 7.198795 4.455502 6.766827 6.430044 5.482739 5.060161 9.535664 9.287130 2.194049 1.099005 2.140467 2.713240 7.596597 7.050775 5.478563 4.694187 10.533954 9.680678 9.354352 9.392726 10.325426 8.920143 3.222295 0.000000 3.598628 2.422942 3.333012 8.433455 3.170523 7.023323 4.389340 6.423443 6.468130 5.146315 5.202147 9.061215 9.138483 2.784746 2.147194 1.096244 2.184861 7.136146 7.202632 4.985362 5.083050 10.148056 8.849909 8.939244 8.937144 10.212358 9.079443 3.022923 3.134431 0.000000 6.481383 0.996513 2.368048 11.751337 6.250837 10.333798 7.612503 9.595014 9.813056 8.248223 8.500986 12.316834 12.526963 5.716199 4.392434 3.228700 1.984578 10.188637 10.547616 7.838155 8.299909 13.412731 12.110254 12.071424 12.352425 13.593687 12.442462 5.839988 4.682540 3.417588 0.000000 1.6197422 0.1406890 0.1337342 -10.04134 -10.01396 -9.94495 -9.93974 -9.93884 -9.93632 -9.92553 -9.92423 -9.90898 -9.90212 -9.89725 -9.89588 -1.03906 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13243 0.85924 0.97220 0.83979 1.29468 1.08014 1.03952 0.40648 0.21390 0.36750 1.13231 0.85943 0.95084 0.87845 1.07123 1.24724 1.14578 0.28701 0.50309 0.35458 1.13245 0.85923 0.97515 0.82563 1.20172 1.04117 1.16866 0.34075 0.36592 0.29989 1.15933 0.83091 0.82573 0.77471 0.93140 0.93640 1.15524 0.09294 0.08866 0.37627 1.15918 0.83107 0.82611 0.75089 0.96895 0.99202 1.14662 0.15351 0.15876 0.47539 1.17440 0.81405 0.76697 0.31923 0.82959 0.93768 0.80748 -0.11762 -0.19933 0.18184 1.17433 0.81410 0.76128 0.30221 0.79729 0.95006 0.84456 -0.11200 -0.21060 0.17949 1.17429 0.81409 0.74808 0.51474 0.92437 0.91374 0.80926 0.07851 0.11146 0.24999 1.17429 0.81402 0.74631 0.54396 0.92846 0.91965 0.79907 0.06756 0.12136 0.25665 1.17431 0.81405 0.74582 0.55430 0.93127 0.91419 0.79767 0.18297 0.13328 0.25043 1.17432 0.81400 0.74901 0.56595 0.93435 0.93215 0.77242 0.05591 0.13636 0.22885 1.17427 0.81433 0.73411 0.70209 0.91346 0.87623 0.89301 0.20073 0.15125 0.18399 1.17427 0.81434 0.73389 0.70416 0.91724 0.81708 0.94944 0.20713 0.11468 0.21845 1.17443 0.81405 0.78893 0.25155 0.90854 0.85700 0.76622 0.06982 0.07022 0.15308 1.17442 0.81391 0.76182 0.54143 0.91271 0.72338 0.96334 0.08761 0.20323 0.10094 1.17438 0.81409 0.76088 0.48968 0.87704 0.78780 0.96233 0.09119 0.22625 0.09095 1.17457 0.81400 0.81130 0.18404 0.91912 0.75386 0.80659 0.12957 0.15788 0.07269 0.51931 0.25982 0.51887 0.25077 0.51972 0.25582 0.50360 0.19250 0.51326 0.25993 0.51341 0.26210 0.51538 0.25545 0.51332 0.26296 0.51325 0.26007 0.51413 0.25037 0.49457 0.18886 0.50457 0.21989 0.50709 0.21568 0.47047 0.14879 3.2764 2.8488 2.6123 5.0670 -81.0107 -98.1832 -104.3738 -7.1201 -4.8000 1.6073 13.5119 -3.6606 -9.8513 -7.1201 -4.8000 1.6073 51.8362 33.6636 31.5495 8.8000 8.3665 115.9216 -20.6232 2.5769 17.0870 1.1041 -7637.4644 -662.2472 -360.2147 -83.4832 -459.3043 44.0885 -98.2969 44.1078 -98.4037 -1514.1225 -1602.1111 -180.0306 81.6970 -17.0358 15.9903 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 0 220.13999999999993 AuxInfo=1/0/N:12,13,10,11,8,9,15,16,7,6,14,17,5,4,1,2,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:31O1OO1NNC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s6;s7s8;s7s9;s4;s4;s1s5;s14;s15;s2s3s16;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s5;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.974293 0.000000 5.169179 2.331495 0.000000 6.682491 10.566168 10.924391 0.000000 2.359856 5.163347 5.230345 5.695564 0.000000 5.382739 9.210439 9.525943 1.398759 4.296930 0.000000 2.998949 6.482724 6.651799 4.273928 1.423153 2.875174 0.000000 5.396821 8.299197 8.854169 2.468111 3.736177 1.432484 2.461080 0.000000 4.277574 8.852741 8.875766 2.469047 3.775111 1.431648 2.449531 2.445006 0.000000 4.397073 6.929247 7.463300 3.747863 2.435707 2.466067 1.420367 1.403234 2.807441 0.000000 2.926943 7.585556 7.491538 3.758076 2.506061 2.479327 1.421385 2.830061 1.404680 2.443508 0.000000 7.854480 11.133045 11.718830 1.467306 6.542468 2.483280 5.169698 2.879089 3.808727 4.282290 4.962420 0.000000 7.101816 11.568845 11.736093 1.468094 6.565748 2.482448 5.164009 3.808207 2.879365 4.948151 4.283746 2.541712 0.000000 1.275481 4.922973 4.441480 6.689170 1.392417 5.309383 2.536248 4.986114 4.478316 3.771281 3.077725 7.688415 7.356394 0.000000 2.401603 3.653218 2.949506 8.072794 2.441732 6.678292 3.820421 6.175925 5.942287 4.846137 4.550164 8.978705 8.813438 1.493188 0.000000 3.633842 2.370694 2.453941 8.598198 2.972088 7.207733 4.366471 6.486484 6.676460 5.101947 5.345467 9.345377 9.484075 2.553920 1.366605 0.000000 4.837904 1.408564 1.254601 10.067000 4.430752 8.677214 5.834439 7.913390 8.146671 6.519002 6.803108 10.781531 10.961276 3.895399 2.475267 1.478746 0.000000 6.420884 8.778596 9.530462 2.726964 4.588004 2.199692 3.438468 1.093102 3.448085 2.152528 3.922822 2.535349 4.188538 5.908533 6.992116 7.158149 8.531890 0.000000 4.681287 9.702223 9.571623 2.722393 4.648611 2.195090 3.426536 3.446039 1.093371 3.900522 2.146673 4.183358 2.529202 5.134899 6.625271 7.468803 8.920892 4.370985 0.000000 4.910966 6.367838 7.149254 4.625364 2.649633 3.452830 2.185412 2.159743 3.905826 1.098424 3.442551 4.903761 5.920872 4.038719 4.821996 4.813204 6.129874 2.457346 4.998942 0.000000 2.210868 7.573458 7.191020 4.640913 2.749942 3.467804 2.173861 3.921586 2.174180 3.431712 1.091558 5.936652 4.916377 2.788460 4.265704 5.251555 6.646194 5.014269 2.473419 4.344128 0.000000 8.759826 12.218462 12.778927 2.107701 7.579466 3.388817 6.185783 3.964204 4.576642 5.366237 5.839635 1.101226 2.578137 8.679257 10.005318 10.409539 11.854095 3.623410 4.735466 6.004984 6.747271 0.000000 8.011633 10.802040 11.587978 2.144014 6.520833 2.822400 5.215433 2.874419 4.176165 4.204311 5.188392 1.109589 3.283586 7.731234 8.943754 9.164202 10.575399 2.339466 4.673671 4.688121 6.199751 1.786271 0.000000 7.979819 11.037510 11.618256 2.144060 6.524389 2.822448 5.217268 2.870151 4.179412 4.202093 5.192096 1.109494 3.287968 7.722019 8.950274 9.295924 10.695789 2.328883 4.677910 4.683705 6.202928 1.786071 1.794068 0.000000 6.893563 11.457581 11.612162 2.144005 6.553705 2.819926 5.205474 4.175801 2.870788 5.171813 4.198590 3.283358 1.109236 7.236240 8.695693 9.370917 10.843555 4.679456 2.328073 6.183709 4.695852 3.350575 3.757465 4.168624 0.000000 8.201632 12.554534 12.792366 2.108370 7.596515 3.388474 6.181925 4.576366 3.964601 5.828253 5.368799 2.578395 1.101281 8.433833 9.881055 10.514656 11.992082 4.741462 3.617315 6.732274 6.017657 2.138203 3.350505 3.354090 1.786905 0.000000 6.852880 11.681259 11.642207 2.143475 6.557038 2.819468 5.206946 4.175591 2.870493 5.172150 4.199663 3.287056 1.109093 7.224678 8.701436 9.500027 10.961447 4.678798 2.326068 6.183774 4.694779 3.353530 4.168058 3.768013 1.793070 1.786753 0.000000 3.232048 4.533213 4.928384 6.167685 1.023179 4.793342 2.077529 3.946651 4.527032 2.545677 3.383736 6.824497 7.189415 2.059230 2.525668 2.605133 3.995836 4.609062 5.484268 2.310298 3.753616 7.902171 6.704856 6.708366 7.245174 8.169974 7.249607 0.000000 2.626106 4.043145 2.647108 8.852450 3.367412 7.473256 4.673207 7.078396 6.616492 5.786105 5.215843 9.831362 9.490873 2.187008 1.097230 2.127702 2.676077 7.933696 7.190875 5.819137 4.752002 10.833276 9.869139 9.792128 9.361755 10.574877 9.278856 3.545645 0.000000 4.050523 2.468960 3.365284 8.120072 2.800833 6.760519 4.051599 5.916994 6.403411 4.553427 5.173786 8.752392 9.102389 2.869911 2.171009 1.095861 2.190581 6.492891 7.275848 4.144655 5.273576 9.826808 8.466659 8.721961 8.994218 10.090859 9.235976 2.219717 3.124786 0.000000 6.768197 0.995250 2.401107 11.553875 6.106107 10.194538 7.447706 9.281077 9.816660 7.906918 8.530900 12.118394 12.550411 5.776023 4.418705 3.234638 1.970843 9.749261 10.650911 7.328385 8.473355 13.205766 11.787070 12.005052 12.435967 13.541069 12.644189 5.488433 4.624429 3.454954 0.000000 1.4821694 0.1431548 0.1318877 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= 185 185 185 186 186 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 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= 7028 LenP2D= 22954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.13D-04 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= 186 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -799.459605455661 -799.548315069123 -0.088709613462 -799.568880341772 -0.020565272649 -799.137728948620 0.431151393152 -799.787199813465 -0.649470864845 -799.795926480653 -0.008726667189 -799.814828380753 -0.018901900099 -799.817344837299 -0.002516456547 -799.817421916488 -0.000077079189 -799.817439299069 -0.000017382580 -799.817441569506 -0.000002270437 -799.817522936364 -0.000081366858 -799.817523044149 -0.000000107785 -799.817523080941 -0.000000036792 -799.817523127718 -0.000000046777 -799.817523139990 -0.000000012272 -799.817523140380 -0.000000000390 -799.817523140403 -0.000000000023 -799.817523140381 0.000000000022 -799.817523140 19 7.966986864978e+02 -4.045298063063e+03 1.359914248622e+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= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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. 1.28903250e+00 1.12081641e+00 1.02776225e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 7 7 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 0.015533800 -0.072217171 -0.016140101 -0.005098435 0.002560555 0.032743974 -0.031883431 0.005739890 -0.065458400 0.003907063 -0.007155409 0.022348776 0.008776578 -0.005677541 0.000668666 0.018090143 0.001903816 -0.009067414 -0.019871770 0.005264572 -0.000238830 0.004667990 0.005756063 0.002765084 0.005781652 -0.003323238 0.000289505 -0.002635236 -0.000129766 0.000336388 -0.006009491 -0.014069330 -0.003386633 0.001213661 0.005281052 -0.015087777 0.000257551 0.004771400 -0.015447826 -0.014855431 0.073140113 0.016013212 0.019044159 -0.005355293 -0.024958665 -0.015487414 0.007697819 0.018370423 0.026796308 -0.005841767 0.041295590 -0.000645032 0.002053555 0.000507746 -0.000235895 -0.001819699 0.000001176 -0.003611346 0.004759647 0.001002864 0.001501548 0.004629706 0.001659518 0.000376700 -0.001308565 -0.000670643 -0.002900590 -0.002308811 0.006331615 0.002596093 -0.000821933 0.001383917 -0.002905999 -0.001913026 0.006509352 0.000371102 0.001755237 0.000343336 0.001812987 -0.000197920 0.001356617 -0.003783852 -0.001098434 -0.000310198 -0.005551051 -0.000511611 0.002839461 0.001466214 -0.000749200 -0.002011350 0.003281426 -0.000814709 -0.003989381 0.073140113 0.016319857 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -799.838790630437 -799.838861043255 -0.000070412819 -799.838860947934 0.000000095322 -799.838861340398 -0.000000392464 -799.838861591803 -0.000000251405 -799.838861633650 -0.000000041846 -799.838861634749 -0.000000001100 -799.838861634941 -0.000000000192 -799.838861635006 -0.000000000065 -799.838861635020 -0.000000000014 -799.838861635 10 7.960257272353e+02 -4.029489328914e+03 1.352373745379e+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= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13253 0.85917 0.97385 0.86782 1.29902 1.03884 1.03205 0.43246 0.26669 0.36261 1.13238 0.85936 0.95489 0.89326 1.08004 1.19531 1.16388 0.29783 0.44680 0.40875 1.13255 0.85915 0.97858 0.85116 1.18252 1.08695 1.10165 0.33102 0.37899 0.33585 1.15906 0.83124 0.80661 0.70236 0.94221 0.97102 1.18434 0.08355 0.09175 0.38013 1.15915 0.83110 0.82535 0.74933 0.97650 1.01620 1.12418 0.14833 0.19599 0.42437 1.17440 0.81411 0.76558 0.31861 0.83007 0.92375 0.81606 -0.08660 -0.12018 0.14526 1.17433 0.81415 0.76018 0.30369 0.80018 0.93500 0.85335 -0.12072 -0.18096 0.14762 1.17431 0.81412 0.74655 0.52708 0.91379 0.89996 0.82088 0.03495 0.13941 0.25944 1.17432 0.81406 0.74536 0.55155 0.92207 0.89813 0.81291 0.04365 0.12954 0.25332 1.17434 0.81406 0.74507 0.57129 0.92562 0.89528 0.80421 0.17865 0.13621 0.24082 1.17436 0.81401 0.75051 0.57234 0.92265 0.91467 0.78381 0.05084 0.16051 0.22103 1.17426 0.81439 0.73330 0.70485 0.90963 0.84828 0.92821 0.20226 0.13376 0.19758 1.17426 0.81439 0.73345 0.70538 0.89895 0.84593 0.94117 0.19358 0.13151 0.20746 1.17448 0.81416 0.78913 0.23670 0.89554 0.83127 0.77960 0.06162 0.08048 0.15648 1.17448 0.81394 0.76490 0.56965 0.91775 0.78562 0.87315 0.09183 0.15296 0.10664 1.17439 0.81411 0.75822 0.51018 0.88285 0.83212 0.90038 0.08759 0.19014 0.13032 1.17466 0.81399 0.80862 0.22659 0.91948 0.74884 0.76949 0.12611 0.13987 0.10002 0.51781 0.24337 0.51739 0.24271 0.51602 0.26778 0.50550 0.18815 0.51320 0.26749 0.51076 0.25577 0.51083 0.25561 0.51066 0.25313 0.51330 0.26921 0.51069 0.25254 0.49683 0.18812 0.50345 0.21699 0.51036 0.24034 0.47314 0.14564 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 O O O N N 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 -0.265047 -0.432490 -0.238417 -0.152266 -0.450492 0.418950 0.513185 -0.330503 -0.344935 -0.485565 -0.364730 -0.646515 -0.646067 0.180532 -0.250910 -0.280297 0.172329 0.238822 0.239900 0.216201 0.306355 0.219311 0.233470 0.233559 0.236215 0.217490 0.236776 0.315051 0.279562 0.249303 0.381223 0.00000 2.20350723e+00 1.49433135e+00 1.07836107e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6008 3.7982 2.7409 7.3012 -75.9802 -99.8869 -105.7651 -10.5032 -8.1790 0.1437 17.8972 -6.0095 -11.8877 -10.5032 -8.1790 0.1437 159.9509 40.1776 29.1088 5.7565 53.9449 85.0479 -12.9982 12.1018 19.2999 11.7752 -7614.5224 -733.3611 -387.2431 -297.2016 -499.3907 70.0953 -183.2164 -35.7303 -181.8959 -1473.9163 -1566.1262 -196.2724 26.9254 -29.4141 33.7304 0 -799.8388616 5.192E-9 1.752E-5 13.306124,-4.4679299,-8.8381941,-7.8088378,-6.0808656,0.1068556 C01 [X(C12H14N2O3)] 2.2035072 1.4943313 1.0783611 @ 0.000016883 0.000011094 0.000006687 0.000011605 -0.000042240 -0.000057648 0.000005894 -0.000020540 -0.000023549 0.000032348 -0.000005756 -0.000006858 0.000000878 0.000019900 0.000025832 -0.000011661 0.000025118 -0.000022022 0.000014457 -0.000004531 -0.000010803 0.000011192 0.000003906 0.000004267 -0.000004104 -0.000017418 0.000000745 -0.000014574 -0.000006970 -0.000007448 -0.000004666 0.000003989 -0.000001240 0.000002475 0.000006492 -0.000002873 0.000001693 -0.000004933 0.000016678 -0.000018016 -0.000027726 -0.000031377 -0.000025089 0.000005527 0.000018616 -0.000001866 -0.000002327 -0.000009116 -0.000037543 0.000069763 0.000074036 -0.000001934 -0.000008027 0.000015675 0.000000431 0.000001726 0.000010820 -0.000000281 0.000001597 0.000006510 0.000000470 0.000003950 -0.000006881 0.000000378 -0.000005759 0.000004683 -0.000003539 -0.000003783 0.000009763 -0.000007364 -0.000013094 0.000003510 -0.000001527 0.000003388 0.000000453 0.000000889 0.000006677 -0.000000636 -0.000007586 0.000008177 -0.000006651 0.000006115 0.000000043 -0.000001935 0.000011770 0.000001414 -0.000011706 0.000011500 -0.000010968 -0.000003681 0.000010773 0.000001311 0.000006145 220.13999999999993 AuxInfo=1/0/N:12,13,10,11,8,9,15,16,7,6,14,17,5,4,1,2,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:31O1OO1NNC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s6;s7s8;s7s9;s4;s4;s1s5;s14;s15;s2s3s16;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s5;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000248599 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:12,13,10,11,8,9,15,16,7,6,14,17,5,4,1,2,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:31O1OO1NNC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s6;s7s8;s7s9;s4;s4;s1s5;s14;s15;s2s3s16;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s5;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17475.inp" -scrdir="/scratch/" chk=000248599-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 000248599 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 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 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| 0.000105 0.000032 0.033548 0.011601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.141954e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1081.2509759552 198 464 198 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 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 0 220.13999999999993 AuxInfo=1/0/N:12,13,10,11,8,9,15,16,7,6,14,17,5,4,1,2,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:31O1OO1NNC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s6;s7s8;s7s9;s4;s4;s1s5;s14;s15;s2s3s16;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s5;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.974294 0.000000 5.169179 2.331495 0.000000 6.682490 10.566168 10.924391 0.000000 2.359856 5.163347 5.230346 5.695564 0.000000 5.382739 9.210439 9.525943 1.398759 4.296929 0.000000 2.998949 6.482725 6.651800 4.273928 1.423153 2.875174 0.000000 5.396821 8.299198 8.854169 2.468110 3.736177 1.432483 2.461080 0.000000 4.277574 8.852741 8.875766 2.469047 3.775110 1.431648 2.449531 2.445005 0.000000 4.397074 6.929247 7.463301 3.747863 2.435708 2.466067 1.420368 1.403234 2.807441 0.000000 2.926942 7.585556 7.491538 3.758076 2.506060 2.479327 1.421385 2.830061 1.404680 2.443509 0.000000 7.854480 11.133045 11.718830 1.467307 6.542468 2.483281 5.169698 2.879089 3.808728 4.282290 4.962421 0.000000 7.101816 11.568845 11.736093 1.468094 6.565748 2.482449 5.164009 3.808207 2.879365 4.948151 4.283747 2.541712 0.000000 1.275482 4.922973 4.441480 6.689170 1.392417 5.309383 2.536248 4.986115 4.478316 3.771282 3.077724 7.688415 7.356394 0.000000 2.401603 3.653218 2.949507 8.072793 2.441732 6.678291 3.820421 6.175925 5.942286 4.846137 4.550163 8.978705 8.813438 1.493188 0.000000 3.633842 2.370694 2.453941 8.598198 2.972089 7.207733 4.366471 6.486484 6.676460 5.101948 5.345467 9.345377 9.484075 2.553920 1.366605 0.000000 4.837904 1.408564 1.254600 10.067000 4.430753 8.677214 5.834439 7.913390 8.146671 6.519002 6.803108 10.781531 10.961276 3.895398 2.475267 1.478746 0.000000 6.420885 8.778596 9.530463 2.726964 4.588004 2.199691 3.438468 1.093102 3.448085 2.152528 3.922823 2.535349 4.188538 5.908533 6.992116 7.158149 8.531891 0.000000 4.681286 9.702223 9.571623 2.722393 4.648611 2.195090 3.426536 3.446039 1.093372 3.900522 2.146673 4.183359 2.529202 5.134899 6.625271 7.468803 8.920892 4.370986 0.000000 4.910967 6.367839 7.149254 4.625364 2.649633 3.452829 2.185412 2.159743 3.905826 1.098423 3.442552 4.903761 5.920872 4.038720 4.821996 4.813205 6.129874 2.457345 4.998942 0.000000 2.210868 7.573458 7.191020 4.640912 2.749941 3.467804 2.173861 3.921586 2.174180 3.431712 1.091557 5.936652 4.916376 2.788460 4.265704 5.251554 6.646195 5.014269 2.473418 4.344127 0.000000 8.759826 12.218463 12.778927 2.107702 7.579466 3.388817 6.185783 3.964204 4.576642 5.366236 5.839636 1.101226 2.578137 8.679257 10.005318 10.409539 11.854095 3.623410 4.735467 6.004984 6.747271 0.000000 8.011633 10.802040 11.587978 2.144014 6.520833 2.822401 5.215433 2.874419 4.176165 4.204310 5.188393 1.109589 3.283586 7.731234 8.943753 9.164202 10.575399 2.339466 4.673671 4.688120 6.199750 1.786271 0.000000 7.979819 11.037510 11.618256 2.144060 6.524388 2.822448 5.217268 2.870151 4.179412 4.202093 5.192096 1.109494 3.287967 7.722019 8.950274 9.295924 10.695789 2.328883 4.677910 4.683705 6.202927 1.786072 1.794068 0.000000 6.893563 11.457582 11.612162 2.144005 6.553705 2.819927 5.205474 4.175801 2.870788 5.171813 4.198590 3.283358 1.109235 7.236240 8.695693 9.370917 10.843556 4.679456 2.328074 6.183709 4.695852 3.350574 3.757465 4.168623 0.000000 8.201632 12.554534 12.792365 2.108370 7.596514 3.388475 6.181924 4.576365 3.964601 5.828252 5.368799 2.578395 1.101281 8.433833 9.881054 10.514655 11.992082 4.741462 3.617315 6.732274 6.017656 2.138203 3.350505 3.354089 1.786904 0.000000 6.852880 11.681259 11.642207 2.143475 6.557037 2.819469 5.206945 4.175591 2.870492 5.172150 4.199663 3.287056 1.109093 7.224678 8.701435 9.500026 10.961446 4.678798 2.326068 6.183773 4.694778 3.353531 4.168058 3.768012 1.793069 1.786753 0.000000 3.232049 4.533213 4.928384 6.167685 1.023179 4.793341 2.077529 3.946651 4.527032 2.545677 3.383736 6.824498 7.189415 2.059230 2.525668 2.605134 3.995837 4.609062 5.484268 2.310298 3.753616 7.902171 6.704856 6.708366 7.245175 8.169973 7.249607 0.000000 2.626107 4.043145 2.647108 8.852451 3.367413 7.473256 4.673208 7.078397 6.616492 5.786106 5.215843 9.831363 9.490874 2.187008 1.097230 2.127703 2.676077 7.933697 7.190876 5.819137 4.752003 10.833276 9.869139 9.792128 9.361755 10.574877 9.278856 3.545646 0.000000 4.050523 2.468960 3.365284 8.120072 2.800834 6.760519 4.051600 5.916994 6.403411 4.553428 5.173786 8.752393 9.102390 2.869911 2.171009 1.095861 2.190581 6.492891 7.275848 4.144656 5.273576 9.826808 8.466659 8.721961 8.994219 10.090859 9.235976 2.219718 3.124787 0.000000 6.768197 0.995250 2.401107 11.553875 6.106108 10.194538 7.447706 9.281078 9.816660 7.906918 8.530900 12.118394 12.550411 5.776023 4.418706 3.234638 1.970843 9.749261 10.650911 7.328385 8.473355 13.205767 11.787070 12.005052 12.435967 13.541069 12.644189 5.488434 4.624429 3.454954 0.000000 C12H14N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:12,13,10,11,8,9,15,16,7,6,14,17,5,4,1,2,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:31O1OO1NNC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s6;s7s8;s7s9;s4;s4;s1s5;s14;s15;s2s3s16;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s5;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4821693 0.1431548 0.1318877 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= 7028 LenP2D= 22954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.13D-04 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= 186 186 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -799.479648624474 -799.515231620292 -0.035582995818 -799.460776626553 0.054454993739 -799.135692220742 0.325084405811 -799.135828769907 -0.000136549165 -799.171552452877 -0.035723682971 -799.568911240808 -0.397358787930 -799.706817874586 -0.137906633778 -799.795866644201 -0.089048769616 -799.828903622479 -0.033036978277 -799.837074023159 -0.008170400681 -799.838801979566 -0.001727956407 -799.838821312122 -0.000019332555 -799.838862102984 -0.000040790863 -799.838863014192 -0.000000911208 -799.838863115429 -0.000000101237 -799.838863127138 -0.000000011708 -799.838863129307 -0.000000002169 -799.838863129612 -0.000000000305 -799.838863129684 -0.000000000072 -799.838863129672 0.000000000012 -799.838863130 21 7.960257304066e+02 -4.029489216564e+03 1.352373647072e+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=198024044. 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= 8.78D-15 1.04D-09 XBig12= 3.12D+03 5.16D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.78D-15 1.04D-09 XBig12= 4.60D+02 5.82D+00. 93 vectors produced by pass 2 Test12= 8.78D-15 1.04D-09 XBig12= 2.10D+00 1.59D-01. 93 vectors produced by pass 3 Test12= 8.78D-15 1.04D-09 XBig12= 1.08D-03 4.38D-03. 69 vectors produced by pass 4 Test12= 8.78D-15 1.04D-09 XBig12= 2.06D-07 3.96D-05. 12 vectors produced by pass 5 Test12= 8.78D-15 1.04D-09 XBig12= 1.76D-11 4.12D-07. 2 vectors produced by pass 6 Test12= 8.78D-15 1.04D-09 XBig12= 1.56D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 455 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 432.225 8.210 156.952 -2.845 -0.577 77.805 872.578 65.364 371.257 -9.415 -3.720 124.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1629.300S 2018-01-27T09:01:29.000+01:00 -18.81441 -18.76840 -18.73876 -14.04997 -14.03040 -10.04273 -10.00980 -9.94987 -9.94861 -9.94076 -9.93973 -9.93816 -9.93658 -9.91400 -9.90732 -9.90229 -9.90098 -1.01733 -0.95035 -0.93781 -0.87469 -0.86680 -0.77061 -0.74481 -0.68841 -0.68589 -0.66479 -0.64290 -0.60905 -0.57211 -0.55521 -0.53233 -0.51472 -0.49724 -0.47900 -0.46204 -0.44186 -0.43437 -0.42181 -0.41517 -0.40592 -0.40094 -0.38648 -0.38350 -0.38049 -0.37212 -0.37193 -0.36120 -0.35498 -0.34937 -0.34349 -0.33875 -0.33114 -0.30330 -0.28867 -0.27951 -0.26007 -0.23924 -0.22876 -0.22724 -0.20750 -0.16228 -0.11623 -0.03904 -0.03323 -0.00151 0.03265 0.03862 0.04847 0.06351 0.07466 0.08806 0.08972 0.10960 0.11317 0.12288 0.12909 0.13356 0.13458 0.14190 0.14984 0.15482 0.16959 0.17679 0.17877 0.18770 0.19014 0.20867 0.21173 0.22412 0.22505 0.23694 0.25672 0.26331 0.26620 0.27389 0.28192 0.29430 0.29952 0.30722 0.31377 0.31760 0.32397 0.32711 0.33852 0.34027 0.34803 0.35053 0.35603 0.36536 0.37114 0.38104 0.38272 0.38831 0.40359 0.41275 0.41468 0.42213 0.42641 0.43514 0.44242 0.45010 0.46216 0.46693 0.48576 0.49190 0.50643 0.52067 0.53965 0.56174 0.58328 0.59297 0.60354 0.61918 0.63508 0.63908 0.64360 0.66104 0.66803 0.71523 0.73855 0.74557 0.75253 0.76135 0.76494 0.79114 0.80051 0.83152 0.83907 0.86962 0.87460 0.88239 0.90601 0.92647 0.93089 0.94977 0.97906 0.99064 1.01391 1.01996 1.03581 1.04664 1.04958 1.06055 1.09145 1.09808 1.12168 1.13982 1.19980 1.21173 1.27330 1.28895 1.31252 1.32856 1.37109 1.39233 1.47352 1.55448 1.56655 1.69717 1.71064 22.26697 22.32715 22.44551 22.51869 22.55002 22.56219 22.57481 22.58041 22.62972 22.68683 22.73129 22.78183 31.48966 31.55310 41.44859 41.52908 41.55590 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 O O O N N 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 -0.265038 -0.432484 -0.238417 -0.152253 -0.450503 0.418912 0.513338 -0.330430 -0.345019 -0.485387 -0.365045 -0.646416 -0.646138 0.180517 -0.250873 -0.280322 0.172337 0.238818 0.239909 0.216203 0.306381 0.219289 0.233443 0.233527 0.236225 0.217490 0.236791 0.315065 0.279564 0.249285 0.381229 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 N N C C C C C C C C C C C C -0.265038 -0.051255 -0.238417 -0.152253 -0.135438 0.418912 0.513338 -0.091611 -0.105109 -0.269185 -0.058664 0.039843 0.044369 0.180517 0.028691 -0.031037 0.172337 0.00000 -2.16463801e+00 -1.88628977e+00 7.23163331e-02 4.32224597e+02 8.20972579e+00 1.56951836e+02 -2.84472071e+00 -5.77465536e-01 7.78045814e+01 -3.5988 -0.0004 -0.0001 0.0005 4.5782 9.8612 25.3974 36.2849 50.7926 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 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 25.3256 36.2736 50.7834 60.7148 77.3961 99.3593 119.2449 133.4099 159.5753 165.3075 190.5352 206.3342 229.3576 249.6991 317.9678 369.5564 377.7276 391.6706 417.8578 466.0457 475.4695 520.1842 528.1800 570.5384 577.8021 630.6523 637.8573 644.5289 656.0059 718.4686 725.0108 741.1264 798.0486 829.3922 838.9922 883.3255 924.1115 925.2480 942.1714 961.8309 978.2023 990.8955 995.6821 1051.2251 1056.6170 1108.6324 1109.8404 1137.1085 1166.0959 1201.0250 1218.6798 1225.0388 1261.6366 1262.7505 1265.4499 1321.4173 1328.3109 1361.9699 1377.5777 1426.7444 1441.7225 1458.8227 1463.6271 1475.1306 1487.8402 1500.7318 1506.6094 1526.7839 1563.2358 1579.5972 1620.2682 1642.4837 1646.7756 2937.2613 2945.9665 3001.3682 3007.2750 3097.5751 3106.7424 3107.3644 3142.1298 3149.1375 3162.1450 3169.5080 3193.1230 3521.3818 3525.9096 4.3677 6.1274 6.8232 4.4505 2.8241 3.5563 1.9438 4.8551 2.8048 3.7006 3.7778 1.1429 4.1154 2.5519 4.8806 4.9756 6.2679 4.6589 3.0476 3.8127 3.6916 2.6511 2.6613 4.6157 1.7686 5.6407 1.4218 3.1976 2.0778 6.6179 3.8368 5.5777 1.3747 1.6148 5.6026 2.2685 2.5129 2.1389 3.2425 4.2279 1.3107 1.1329 2.7568 2.1533 1.4980 1.2406 1.3180 1.4231 1.6941 1.1601 1.9675 1.6895 1.4794 2.8614 1.9010 1.6274 2.0024 3.2525 5.4388 1.5380 2.0204 1.2110 1.0421 1.0461 1.3937 1.5684 1.1479 2.4969 8.5083 3.5715 6.5685 7.5460 6.0881 1.0372 1.0393 1.1002 1.1019 1.0957 1.0921 1.0917 1.0971 1.0864 1.0889 1.0925 1.0952 1.0761 1.0641 0.0017 0.0048 0.0104 0.0097 0.0100 0.0207 0.0163 0.0509 0.0421 0.0596 0.0808 0.0287 0.1276 0.0937 0.2907 0.4004 0.5269 0.4211 0.3135 0.4879 0.4917 0.4227 0.4374 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