Gaussian 09 GINC-KIMIK2034 CBGUSER 000260516 EM64L-G09RevD.01 19-Feb-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 328.1437999999998 0 1 AuxInfo=1/0/N:21,22,23,24,17,18,19,20,15,16,11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22,23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:36OOOOO1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s3;s4s13;s5s11s13;s6s12s14;s1s7;s2s8;s3s9;s4s10;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15500.inp" -scrdir="/scratch/" chk=000260516.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 000260516 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 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 7 8 9 10 11 11 12 13 13 14 17 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 11 17 12 18 13 19 14 20 15 16 17 18 19 20 12 15 16 14 15 16 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.3779 1.4184 1.3779 1.4184 1.3779 1.4184 1.3779 1.4185 1.2009 1.2009 1.1961 1.1961 1.1961 1.1961 1.3502 1.5109 1.5109 1.3502 1.5109 1.5109 1.4823 1.4823 1.4823 1.4823 1.1047 1.1047 1.102 1.1046 1.1047 1.102 1.1047 1.1047 1.102 1.1047 1.1047 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 11 12 13 14 1 1 12 2 2 11 3 3 14 4 4 13 5 5 11 6 6 12 1 1 7 2 2 8 3 3 9 4 4 10 17 17 17 25 25 26 18 18 18 28 28 29 19 19 19 31 31 32 20 20 20 34 34 35 1 2 3 4 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 17 18 19 20 12 15 15 11 16 16 14 15 15 13 16 16 11 13 13 12 14 14 7 21 21 8 22 22 9 23 23 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 119.9191 119.9212 119.9188 119.9171 121.2242 115.2306 123.3853 121.2134 115.2436 123.3829 121.2163 115.239 123.3846 121.2287 115.2273 123.3841 123.4142 123.4157 113.1632 123.4158 123.4138 113.1636 121.3112 106.1731 132.5094 121.3118 106.1745 132.5073 121.3122 106.1745 132.5071 121.3092 106.1713 132.5132 112.72 110.4133 111.0403 106.9518 108.0581 107.4257 112.7205 110.4121 111.0403 106.9531 108.058 107.4254 110.4129 112.7196 111.0406 106.9528 107.4244 108.0589 110.4141 112.7186 111.0421 106.9521 107.4246 108.0576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 11 11 18 18 12 12 19 19 13 13 20 20 14 14 1 1 15 15 1 1 12 12 2 2 11 11 3 3 15 15 3 3 14 14 4 4 13 13 1 1 1 7 7 7 2 2 2 8 8 8 3 3 3 9 9 9 4 4 4 10 10 10 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 11 17 17 12 12 18 18 13 13 19 19 14 14 20 20 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 12 15 7 21 11 16 8 22 14 15 9 23 13 16 10 24 2 16 2 16 5 13 5 13 6 14 6 14 4 16 4 16 5 11 5 11 6 12 6 12 25 26 27 25 26 27 28 29 30 28 29 30 31 32 33 31 32 33 34 35 36 34 35 36 103.7961 -80.6499 -6.5838 174.2204 103.9213 -80.5277 -6.6488 174.1642 -103.8772 80.5723 6.6131 -174.1888 -103.7645 80.6814 6.5869 -174.2172 -12.85 171.97 171.9675 -3.2125 6.5243 -172.5514 -178.0292 2.895 6.5675 -172.5064 -177.9894 2.9367 12.8434 -171.974 -171.9775 3.2051 -6.5245 172.5512 178.033 -2.8913 -6.5601 172.5139 177.9931 -2.933 8.226 -111.319 129.6344 -170.8419 69.6131 -49.4335 8.2019 -111.3442 129.6104 -170.8559 69.598 -49.4474 111.3065 -8.2392 -129.6486 -69.6228 170.8315 49.4222 111.3129 -8.2321 -129.6401 -69.6191 170.8359 49.4278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 216 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 36 36 36 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= 14196 NPrTT= 74460 LenC2= 11934 LenP2D= 37266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.15D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00616 0.00744 0.01000 0.01000 0.01000 0.01027 0.01098 0.01448 0.01448 0.01473 0.01586 0.01800 0.01801 0.01909 0.01984 0.02022 0.02026 0.02219 0.03343 0.03447 0.03911 0.04056 0.04770 0.04855 0.06738 0.07297 0.07462 0.07480 0.07505 0.07733 0.07733 0.07738 0.13984 0.14855 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16234 0.16375 0.16614 0.16980 0.20316 0.24777 0.24861 0.24930 0.24943 0.24949 0.24959 0.24975 0.24991 0.24994 0.24995 0.24999 0.25000 0.25000 0.25000 0.25019 0.25208 0.25803 0.26087 0.26599 0.30402 0.30849 0.31131 0.31237 0.31318 0.33107 0.33173 0.33173 0.33173 0.33173 0.33186 0.33191 0.33211 0.33444 0.33459 0.33460 0.33464 0.34308 0.34312 0.34314 0.35982 0.42695 0.42699 0.42842 0.49487 0.49497 0.49511 0.50102 0.51803 0.55043 0.80980 0.96404 1.04402 1.06822 1.06826 1.06844 RFO step: Lambda=-4.00001717D-07. 1 2 3 0.00174922 0.00000204 0.00000000 0.00000151 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A55 A56 A57 A58 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 2.63631 2.75278 2.63634 2.75271 2.63635 2.75271 2.63630 2.75278 2.39098 2.39098 2.33339 2.33340 2.33340 2.33338 2.59001 2.82743 2.82739 2.59001 2.82739 2.82742 2.84005 2.84005 2.84005 2.84005 2.08260 2.08786 2.07738 2.08260 2.08785 2.07738 2.08786 2.08260 2.07737 2.08786 2.08259 2.07738 2.06631 2.06628 2.06628 2.06628 2.11647 2.04512 2.11655 2.11647 2.04511 2.11658 2.11647 2.04512 2.11657 2.11649 2.04509 2.11657 2.11574 2.11576 2.04944 2.11573 2.11569 2.04944 2.12393 1.89741 2.26154 2.12392 1.89742 2.26149 2.12394 1.89743 2.26151 2.12392 1.89743 2.26156 1.93025 1.90095 1.91831 1.87608 1.93009 1.90737 1.93031 1.90089 1.91832 1.87607 1.93007 1.90737 1.90098 1.93024 1.91830 1.87607 1.90738 1.93007 1.90098 1.93022 1.91831 1.87607 1.90736 1.93009 2.15316 -1.09485 -0.29014 2.87551 2.15305 -1.09487 -0.29047 2.87697 -2.15295 1.09498 0.28980 -2.87560 -2.15359 1.09431 0.28914 -2.87524 -0.18288 3.06940 3.06950 0.03859 -0.00238 -3.07285 3.03279 -0.03769 -0.00256 -3.07185 3.03270 -0.03658 0.18285 -3.06940 -3.06943 -0.03850 0.00242 3.07290 -3.03283 0.03765 0.00253 3.07182 -3.03274 0.03654 0.75024 -1.30780 2.88626 -2.36480 1.86035 -0.22878 0.74917 -1.30886 2.88522 -2.36388 1.86127 -0.22784 1.30740 -0.75064 -2.88664 -1.86048 2.36467 0.22867 1.30706 -0.75097 -2.88698 -1.85969 2.36547 0.22946 0.00002 -0.00008 0.00001 -0.00007 0.00001 -0.00007 0.00002 -0.00007 -0.00005 -0.00005 0.00015 0.00015 0.00014 0.00015 0.00000 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00004 0.00000 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00001 0.00003 -0.00005 0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00004 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00006 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00004 0.00005 -0.00004 -0.00004 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00005 0.00002 -0.00003 -0.00002 -0.00005 0.00001 0.00003 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00007 -0.00003 -0.00005 -0.00002 0.00005 -0.00002 0.00007 -0.00002 -0.00005 0.00003 0.00000 -0.00002 0.00007 -0.00005 -0.00003 0.00000 0.00001 -0.00002 0.00007 -0.00004 -0.00003 -0.00044 -0.00039 0.00006 0.00015 -0.00006 -0.00001 0.00082 0.00001 0.00045 0.00042 0.00000 -0.00021 0.00020 0.00017 -0.00014 -0.00070 0.00000 -0.00005 -0.00006 -0.00011 -0.00017 -0.00024 -0.00011 -0.00018 0.00037 0.00032 0.00042 0.00037 0.00001 0.00004 0.00004 0.00007 0.00016 0.00023 0.00013 0.00020 -0.00037 -0.00032 -0.00040 -0.00035 -0.00102 -0.00113 -0.00107 -0.00092 -0.00102 -0.00097 -0.00050 -0.00061 -0.00056 -0.00139 -0.00149 -0.00145 0.00119 0.00109 0.00114 0.00096 0.00085 0.00090 0.00139 0.00130 0.00134 0.00078 0.00068 0.00072 0.00007 -0.00061 0.00006 -0.00056 0.00005 -0.00058 0.00008 -0.00060 -0.00022 -0.00022 0.00019 0.00019 0.00019 0.00019 0.00000 0.00000 0.00004 0.00001 0.00003 0.00004 0.00009 0.00010 0.00009 0.00009 -0.00002 0.00005 -0.00003 -0.00003 0.00005 -0.00003 0.00005 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00012 0.00017 0.00014 0.00020 -0.00006 -0.00011 0.00017 -0.00010 -0.00005 0.00014 -0.00006 -0.00012 0.00017 -0.00012 -0.00002 0.00013 0.00013 0.00011 -0.00029 0.00014 0.00019 -0.00031 0.00004 0.00028 -0.00030 0.00007 0.00027 -0.00029 0.00003 0.00027 -0.00029 0.00006 0.00023 -0.00035 0.00018 -0.00028 -0.00010 -0.00007 0.00027 -0.00001 0.00013 -0.00021 -0.00012 -0.00006 0.00028 -0.00003 -0.00029 0.00019 -0.00010 -0.00006 -0.00001 0.00027 -0.00034 0.00023 -0.00010 -0.00005 -0.00001 0.00026 0.00119 0.00117 0.00005 -0.00062 0.00027 0.00019 -0.00070 -0.00259 -0.00127 -0.00116 0.00017 0.00055 0.00022 0.00034 0.00263 0.00054 -0.00037 -0.00028 -0.00033 -0.00024 0.00076 0.00152 0.00072 0.00149 -0.00072 -0.00096 -0.00082 -0.00106 0.00040 0.00026 0.00027 0.00013 -0.00079 -0.00156 -0.00067 -0.00143 0.00074 0.00098 0.00088 0.00112 0.00040 0.00054 0.00079 -0.00034 -0.00020 0.00005 0.00111 0.00123 0.00148 -0.00098 -0.00086 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0.00033 0.00041 0.00051 0.00250 -0.00016 -0.00037 -0.00032 -0.00040 -0.00035 0.00059 0.00129 0.00061 0.00131 -0.00036 -0.00064 -0.00040 -0.00069 0.00041 0.00030 0.00031 0.00020 -0.00063 -0.00133 -0.00054 -0.00124 0.00037 0.00065 0.00048 0.00077 -0.00063 -0.00059 -0.00029 -0.00126 -0.00122 -0.00092 0.00061 0.00063 0.00091 -0.00237 -0.00235 -0.00207 0.00086 0.00090 0.00055 0.00105 0.00109 0.00074 0.00244 0.00248 0.00211 -0.00048 -0.00045 -0.00082 2.63639 2.75219 2.63641 2.75216 2.63641 2.75215 2.63639 2.75221 2.39078 2.39077 2.33358 2.33359 2.33359 2.33358 2.59001 2.82743 2.82743 2.59001 2.82742 2.82745 2.84015 2.84016 2.84015 2.84015 2.08257 2.08790 2.07736 2.08256 2.08790 2.07736 2.08789 2.08257 2.07736 2.08789 2.08257 2.07736 2.06642 2.06642 2.06640 2.06646 2.11641 2.04502 2.11671 2.11638 2.04505 2.11672 2.11640 2.04502 2.11673 2.11638 2.04507 2.11670 2.11586 2.11587 2.04916 2.11586 2.11587 2.04915 2.12397 1.89770 2.26123 2.12399 1.89771 2.26120 2.12398 1.89771 2.26120 2.12397 1.89766 2.26121 1.93043 1.90069 1.91818 1.87609 1.93033 1.90732 1.93042 1.90072 1.91818 1.87608 1.93033 1.90729 1.90071 1.93043 1.91818 1.87608 1.90732 1.93031 1.90064 1.93046 1.91819 1.87609 1.90732 1.93032 2.15391 -1.09407 -0.29004 2.87504 2.15326 -1.09469 -0.29036 2.87440 -2.15377 1.09423 0.28997 -2.87527 -2.15317 1.09482 0.29163 -2.87540 -0.18325 3.06907 3.06910 0.03824 -0.00179 -3.07157 3.03340 -0.03638 -0.00292 -3.07249 3.03229 -0.03727 0.18326 -3.06911 -3.06912 -0.03830 0.00180 3.07157 -3.03337 0.03641 0.00290 3.07247 -3.03226 0.03731 0.74961 -1.30839 2.88597 -2.36606 1.85913 -0.22970 0.74977 -1.30824 2.88613 -2.36626 1.85892 -0.22990 1.30825 -0.74974 -2.88609 -1.85943 2.36576 0.22941 1.30950 -0.74849 -2.88487 -1.86017 2.36502 0.22864 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000033 0.006293 0.001749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.427040e-07 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 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 7 8 9 10 11 11 12 13 13 14 17 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 11 17 12 18 13 19 14 20 15 16 17 18 19 20 12 15 16 14 15 16 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.3951 1.4567 1.3951 1.4567 1.3951 1.4567 1.3951 1.4567 1.2653 1.2653 1.2348 1.2348 1.2348 1.2348 1.3706 1.4962 1.4962 1.3706 1.4962 1.4962 1.5029 1.5029 1.5029 1.5029 1.1021 1.1048 1.0993 1.1021 1.1048 1.0993 1.1048 1.1021 1.0993 1.1048 1.1021 1.0993 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 11 12 13 14 1 1 12 2 2 11 3 3 14 4 4 13 5 5 11 6 6 12 1 1 7 2 2 8 3 3 9 4 4 10 17 17 17 25 25 26 18 18 18 28 28 29 19 19 19 31 31 32 20 20 20 34 34 35 1 2 3 4 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 17 18 19 20 12 15 15 11 16 16 14 15 15 13 16 16 11 13 13 12 14 14 7 21 21 8 22 22 9 23 23 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 118.3908 118.3892 118.3889 118.3892 121.2647 117.177 121.2694 121.2646 117.176 121.2711 121.2646 117.1767 121.2703 121.2661 117.1753 121.2705 121.2229 121.2242 117.4242 121.2226 121.22 117.4244 121.692 108.7138 129.5768 121.6918 108.7142 129.574 121.6931 108.715 129.575 121.6916 108.7147 129.5781 110.5949 108.9161 109.9112 107.4914 110.5858 109.2842 110.5983 108.9129 109.9117 107.4912 110.5849 109.2845 108.9178 110.5946 109.9107 107.4908 109.2846 110.585 108.9181 110.5935 109.9111 107.4909 109.284 110.5861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 11 11 18 18 12 12 19 19 13 13 20 20 14 14 1 1 15 15 1 1 12 12 2 2 11 11 3 3 15 15 3 3 14 14 4 4 13 13 1 1 1 7 7 7 2 2 2 8 8 8 3 3 3 9 9 9 4 4 4 10 10 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 11 11 17 17 12 12 18 18 13 13 19 19 14 14 20 20 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 12 15 7 21 11 16 8 22 14 15 9 23 13 16 10 24 2 16 2 16 5 13 5 13 6 14 6 14 4 16 4 16 5 11 5 11 6 12 6 12 25 26 27 25 26 27 28 29 30 28 29 30 31 32 33 31 32 33 34 35 36 34 35 123.3672 -62.7303 -16.6239 164.7544 123.3605 -62.7314 -16.643 164.8384 -123.3549 62.7376 16.6043 -164.76 -123.3915 62.6995 16.5665 -164.7392 -10.478 175.8635 175.8693 2.2108 -0.1363 -176.0616 173.7658 -2.1594 -0.1468 -176.0038 173.7609 -2.0961 10.4768 -175.8639 -175.8653 -2.206 0.1389 176.0641 -173.7682 2.1569 0.1452 176.0022 -173.7635 2.0936 42.9854 -74.9313 165.3704 -135.4931 106.5902 -13.108 42.9241 -74.9924 165.3107 -135.4406 106.6429 -13.054 74.9084 -43.0085 -165.3921 -106.5978 135.4853 13.1017 74.8892 -43.0273 -165.4117 -106.5522 135.5313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 328.1437999999998 AuxInfo=1/0/N:21,22,23,24,17,18,19,20,15,16,11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22,23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:36OOOOO1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s3;s4s13;s5s11s13;s6s12s14;s1s7;s2s8;s3s9;s4s10;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.791069 0.000000 4.864099 5.607986 0.000000 5.607945 4.863967 2.791209 0.000000 2.773212 4.764091 2.773423 4.764289 0.000000 4.764213 2.773553 4.764114 2.773167 5.415561 0.000000 2.281634 3.775010 5.503222 6.271463 3.399088 5.650608 0.000000 3.777521 2.281644 6.272341 5.502339 5.651910 3.396412 5.572900 0.000000 5.502078 6.271372 2.281637 3.776958 3.397512 5.651562 5.154768 7.591748 0.000000 6.271925 5.504414 3.774355 2.281639 5.649730 3.399508 7.591506 5.156547 5.571964 0.000000 1.377894 2.376976 3.763886 4.232958 2.392319 3.610132 2.735657 3.525248 4.525720 5.042351 0.000000 2.377107 1.377889 4.233032 3.763736 3.610140 2.392345 3.523967 2.735769 5.042050 4.527035 1.350237 0.000000 3.763802 4.232976 1.377910 2.377151 2.392337 3.610119 4.526337 5.042645 2.735693 3.523523 2.522134 2.860832 0.000000 4.232988 3.763862 2.377024 1.377891 3.610142 2.392317 5.042075 4.526038 3.524819 2.735615 2.860813 2.522140 1.350231 0.000000 2.440503 3.782752 2.440630 3.782873 1.200908 4.214659 3.320322 4.726879 3.319413 4.725334 1.510854 2.520103 1.510856 2.520091 0.000000 3.782829 2.440677 3.782786 2.440454 4.214657 1.200913 4.725774 3.319094 4.726428 3.320763 2.520078 1.510858 2.520083 1.510852 3.013761 0.000000 1.418428 3.554447 5.598933 6.478461 3.233703 5.698100 1.196070 4.956185 5.701890 7.459626 2.420783 3.358519 4.590333 5.146914 3.206705 4.745321 0.000000 3.556222 1.418433 6.478850 5.598074 5.698876 3.231984 4.955036 1.196068 7.459347 5.704082 3.359317 2.420808 5.147121 4.589991 4.745945 3.205844 4.489362 0.000000 5.598192 6.478389 1.418417 3.555771 3.232755 5.698602 5.702564 7.459959 1.196072 4.954007 4.589954 5.146880 2.420783 3.359006 3.206142 4.745666 6.030302 7.517937 0.000000 6.478717 5.599476 3.554209 1.418466 5.697735 3.233899 7.459423 5.702825 4.955430 1.196061 5.147066 4.590671 3.358343 2.420789 4.745157 3.206929 7.517924 6.030938 4.488588 0.000000 2.319573 4.545837 6.773625 7.820878 4.186401 6.925453 2.454335 5.541386 6.995254 8.580085 3.630329 4.553584 5.846335 6.460304 4.383685 6.012296 1.482296 5.165583 7.238906 8.768506 0.000000 4.547428 2.319595 7.820986 6.772494 6.926134 4.184995 5.539508 2.454310 8.579411 6.997760 4.554192 3.630305 6.460287 5.845828 6.012760 4.382922 5.165071 1.482292 8.768182 7.239597 5.686351 0.000000 6.772918 7.820802 2.319589 4.546991 4.185637 6.925858 6.996241 8.580518 2.454320 5.538327 5.845999 6.460258 3.630329 4.553949 4.383243 6.012563 7.239126 8.768593 1.482301 5.164184 8.325643 10.081878 0.000000 7.820979 6.773765 4.545834 2.319569 6.925328 4.186395 8.579692 6.995727 5.540713 2.454355 6.460335 5.846414 4.553532 3.630308 6.012241 4.383712 8.768336 7.239021 5.164936 1.482287 10.081945 8.325472 5.685551 0.000000 2.335600 4.500449 6.929708 7.925846 4.422579 6.903118 3.312457 5.029790 7.487984 8.390319 3.709756 4.561660 5.986070 6.548235 4.552303 6.030490 2.163861 4.834056 7.579306 8.725227 1.104651 5.414074 8.606360 10.107110 0.000000 3.012119 5.505551 6.899406 8.297014 4.164411 7.714420 2.893626 6.466976 7.013394 9.090217 4.232538 5.328194 6.155623 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6.242890 4.815632 9.044520 7.520970 5.466611 2.153684 10.423031 8.571305 6.034228 1.102062 10.759711 10.514270 11.160684 9.308659 8.210316 9.149989 6.807357 5.397450 6.645059 1.779647 0.000000 8.653490 7.336826 5.681750 3.351028 7.931306 4.679641 9.592108 6.752358 7.320619 2.674891 7.305970 6.547474 5.593760 4.558784 6.946741 5.095797 9.690912 7.264821 6.762789 2.142996 10.986884 8.261726 7.327272 1.099300 11.160706 11.070454 11.827965 9.148070 7.927100 8.640321 7.935456 6.645806 8.080302 1.797600 1.809685 0.000000 0.2460776 0.2225438 0.1274882 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= 252 252 252 252 252 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14196 NPrTT= 74460 LenC2= 11920 LenP2D= 36950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.05D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 252 252 252 252 252 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1290.72841384111 -1290.21700269120 0.511411149907 -1291.16378871831 -0.946786027105 -1291.27064957970 -0.106860861392 -1291.32267801002 -0.052028430324 -1291.33739083266 -0.014712822633 -1291.33866589396 -0.001275061305 -1291.33874262400 -0.000076730038 -1291.33874715326 -0.000004529260 -1291.33866882391 0.000078329349 -1291.33866957377 -0.000000749859 -1291.33866891717 0.000000656603 -1291.33866970922 -0.000000792053 -1291.33866973939 -0.000000030165 -1291.33866974282 -0.000000003432 -1291.33866974309 -0.000000000273 -1291.33866974312 -0.000000000031 -1291.33866974306 0.000000000064 -1291.33866974 18 1.287455840723e+03 -7.322186456831e+03 2.596449158573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22101767e-04 -2.84092870e-04 1.03949156e-03 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 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003186504 -0.010675627 -0.014137861 -0.003206731 0.010681080 0.014127652 0.003211184 -0.010692552 -0.014130835 0.003181018 0.010658918 0.014134375 -0.000046837 0.080833816 -0.026651763 0.000046225 -0.080838200 0.026613950 0.019287015 0.016989933 0.062786221 0.019370387 -0.017031671 -0.062746109 -0.019390316 0.017003779 0.062746305 -0.019247649 -0.016962016 -0.062814127 0.012291547 0.013323245 -0.005700644 0.012277334 -0.013278870 0.005689457 -0.012269967 0.013291127 -0.005706138 -0.012294027 -0.013320787 0.005698618 0.000056981 -0.093258865 0.030178137 -0.000065983 0.093263980 -0.030129295 -0.018950151 -0.010734784 -0.050849999 -0.019009325 0.010754063 0.050808464 0.019025912 -0.010721024 -0.050811590 0.018915267 0.010723497 0.050877803 -0.019569693 0.011142465 -0.008953523 -0.019550994 -0.011172812 0.008956187 0.019561159 0.011161911 -0.008935462 0.019573703 -0.011141698 0.008962209 0.003770452 -0.000536861 0.004120803 0.000851767 0.000856708 0.002425894 0.000436060 0.001649691 0.002722394 0.003770605 0.000540728 -0.004116791 0.000854332 -0.000857408 -0.002424093 0.000440544 -0.001651735 -0.002719515 -0.000859930 0.000858965 0.002421066 -0.003773609 -0.000538634 0.004114995 -0.000442597 0.001650067 0.002719193 -0.000852446 -0.000857688 -0.002424859 -0.003768643 0.000534507 -0.004126371 -0.000436089 -0.001647244 -0.002724750 0.093263980 0.025392139 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1291.37547555984 -1291.37549399829 -0.000018438450 -1291.37548980099 0.000004197299 -1291.37549435869 -0.000004557697 -1291.37549442997 -0.000000071281 -1291.37549452455 -0.000000094580 -1291.37549452829 -0.000000003735 -1291.37549452846 -0.000000000170 -1291.37549452851 -0.000000000051 -1291.37549452849 0.000000000018 -1291.37549453 10 1.285857962554e+03 -7.272446672693e+03 2.572805659250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.837398 -18.837395 -18.837393 -18.837390 -18.800138 -18.800134 -18.790117 -18.790115 -18.790109 -18.790103 -10.058345 -10.058343 -10.058339 -10.058338 -10.035094 -10.035065 -10.015876 -10.015844 -10.015414 -10.015407 -9.924316 -9.924313 -9.924310 -9.924309 -1.047865 -1.043638 -1.038424 -1.035124 -0.993360 -0.991684 -0.975946 -0.971730 -0.967476 -0.963724 -0.805820 -0.751796 -0.718631 -0.716124 -0.709988 -0.688983 -0.663682 -0.619336 -0.618112 -0.576136 -0.560316 -0.536226 -0.528026 -0.519528 -0.466743 -0.459747 -0.459387 -0.457669 -0.448070 -0.436797 -0.434375 -0.432345 -0.431821 -0.426645 -0.423459 -0.422779 -0.406020 -0.404383 -0.402616 -0.387869 -0.380612 -0.380180 -0.379649 -0.379396 -0.372947 -0.361278 -0.359306 -0.358433 -0.355310 -0.350238 -0.350131 -0.349853 -0.305703 -0.304387 -0.303322 -0.299516 -0.276124 -0.264780 -0.261100 -0.257402 -0.250313 -0.249920 -0.246245 -0.237865 -0.177350 -0.083072 -0.073558 -0.073116 -0.067039 -0.054331 -0.052930 0.004256 0.035522 0.047386 0.060116 0.071783 0.096480 0.097513 0.100632 0.104669 0.116209 0.123522 0.124195 0.128726 0.132886 0.140441 0.141162 0.144146 0.146647 0.150952 0.151835 0.156034 0.160160 0.166492 0.169815 0.170280 0.173283 0.205019 0.207351 0.213513 0.215241 0.226071 0.227959 0.236871 0.237472 0.240113 0.243625 0.249877 0.251052 0.251255 0.260604 0.263900 0.273051 0.280872 0.287645 0.289195 0.300414 0.313631 0.324197 0.336557 0.350181 0.350633 0.350987 0.353786 0.356493 0.359385 0.366793 0.369046 0.385284 0.390782 0.407909 0.424537 0.430263 0.450404 0.455896 0.457931 0.478451 0.480006 0.491490 0.495471 0.504464 0.508383 0.508601 0.509246 0.518632 0.523059 0.558615 0.563204 0.573586 0.587387 0.609377 0.610001 0.619828 0.638558 0.648925 0.664778 0.665782 0.666764 0.687353 0.687751 0.712168 0.716580 0.734345 0.776068 0.779192 0.812624 0.817648 0.832190 0.835385 0.840569 0.857808 0.859266 0.866939 0.866975 0.873837 0.875525 0.884344 0.887930 0.894523 0.915219 0.919190 0.947016 0.951891 0.968168 1.011134 1.024274 1.029840 1.036542 1.055297 1.060949 1.061329 1.066785 1.068751 1.072544 1.072954 1.078069 1.097461 1.098286 1.110703 1.121079 1.191774 1.210325 1.270537 1.272764 1.277755 1.292631 1.613930 1.626928 1.641973 1.642802 1.644935 1.677716 1.681043 1.733268 1.790220 1.792756 22.238744 22.344276 22.344840 22.346960 22.355213 22.472595 22.543498 22.554612 22.590662 22.592423 22.592820 22.598784 22.679842 22.714706 41.478227 41.491623 41.501315 41.502616 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5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13237 0.85928 0.94943 0.90476 1.11173 1.10502 1.21081 0.30909 0.26576 0.41205 1.13237 0.85928 0.94944 0.90475 1.11229 1.10441 1.21085 0.30959 0.26526 0.41202 1.13237 0.85928 0.94943 0.90476 1.11229 1.10449 1.21079 0.30962 0.26524 0.41203 1.13237 0.85928 0.94943 0.90475 1.11175 1.10504 1.21077 0.30908 0.26573 0.41207 1.13259 0.85905 0.98285 0.87747 1.35303 1.03986 0.95337 0.41801 0.21432 0.32370 1.13259 0.85905 0.98285 0.87748 1.35303 1.03989 0.95333 0.41801 0.21430 0.32370 1.13256 0.85909 0.98242 0.85543 1.12079 1.20317 1.04658 0.33793 0.39450 0.24127 1.13256 0.85909 0.98241 0.85544 1.12047 1.20357 1.04650 0.33786 0.39463 0.24123 1.13256 0.85909 0.98242 0.85544 1.12025 1.20371 1.04658 0.33772 0.39467 0.24133 1.13256 0.85909 0.98241 0.85546 1.12076 1.20318 1.04661 0.33788 0.39446 0.24135 1.17438 0.81380 0.76728 0.36604 0.80619 0.91138 0.82779 -0.00666 0.05886 0.14612 1.17438 0.81380 0.76728 0.36607 0.80647 0.91111 0.82779 -0.00634 0.05859 0.14619 1.17438 0.81380 0.76728 0.36607 0.80646 0.91110 0.82781 -0.00641 0.05868 0.14616 1.17438 0.81380 0.76728 0.36606 0.80621 0.91140 0.82776 -0.00656 0.05876 0.14614 1.17453 0.81372 0.78833 0.35986 0.92071 0.84849 0.73085 0.00783 0.06735 0.15968 1.17453 0.81372 0.78834 0.35983 0.92071 0.84851 0.73084 0.00772 0.06732 0.15968 1.17477 0.81395 0.81912 0.24131 0.82344 0.75635 0.81571 0.08673 0.10971 0.08205 1.17477 0.81395 0.81913 0.24125 0.82330 0.75651 0.81570 0.08678 0.10967 0.08198 1.17477 0.81395 0.81912 0.24130 0.82327 0.75660 0.81564 0.08677 0.10963 0.08209 1.17477 0.81395 0.81912 0.24131 0.82344 0.75635 0.81571 0.08665 0.10969 0.08214 1.17415 0.81434 0.72822 0.71425 0.89171 0.92737 0.93371 0.16592 0.18676 0.20494 1.17415 0.81434 0.72821 0.71430 0.89168 0.92732 0.93380 0.16595 0.18670 0.20499 1.17415 0.81434 0.72822 0.71425 0.89185 0.92721 0.93374 0.16603 0.18662 0.20496 1.17415 0.81434 0.72822 0.71424 0.89179 0.92737 0.93364 0.16595 0.18676 0.20490 0.50239 0.24039 0.49920 0.23248 0.50429 0.24467 0.50238 0.24035 0.49921 0.23253 0.50429 0.24466 0.49920 0.23248 0.50239 0.24040 0.50429 0.24466 0.49919 0.23246 0.50239 0.24041 0.50429 0.24467 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.260311 -0.260275 -0.260299 -0.260293 -0.154233 -0.154229 -0.173746 -0.173786 -0.173772 -0.173757 0.134802 0.134669 0.134672 0.134771 0.128635 0.128798 0.276864 0.276957 0.276861 0.276870 -0.741374 -0.741460 -0.741372 -0.741343 0.257227 0.268327 0.251040 0.257270 0.268266 0.251051 0.268325 0.257218 0.251041 0.268348 0.257202 0.251037 0.00000 9.75608602e-05 5.51705185e-04 3.99624496e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 0.0014 0.0010 0.0017 -92.4119 -130.5783 -149.4465 0.0382 0.0274 -19.4420 31.7337 -6.4328 -25.3009 0.0382 0.0274 -19.4420 -0.7474 -0.0659 -0.3550 -0.3207 -0.0351 -0.0402 -0.3600 -0.0970 -0.0856 -0.0613 -4471.7525 -4491.2584 -550.5363 -1.0694 0.0159 1.1684 -233.5667 -0.4999 -92.3803 -1090.5353 -1032.5475 -962.3692 -128.3019 -0.0514 -0.1558 0 -1291.3754945 3.789E-9 6.872E-5 23.5932093,-4.7826046,-18.8106047,0.028394,0.0204016,-14.4546669 C01 [X(C14H12O10)] 0.0000976 0.0005517 0.0003996 @ -0.000010653 0.000083578 0.000039585 0.000030159 -0.000090110 -0.000014962 0.000007458 0.000069099 0.000040404 0.000047369 -0.000059653 -0.000058815 0.000000471 -0.000048653 0.000008811 -0.000009995 0.000038660 -0.000038379 0.000058835 0.000045439 0.000133505 0.000114611 -0.000086939 -0.000093175 -0.000048906 0.000037312 0.000134355 -0.000006082 -0.000014309 -0.000169149 0.000027399 -0.000045118 -0.000005200 0.000023392 0.000021263 -0.000031549 -0.000014907 -0.000044466 -0.000000048 -0.000029478 0.000027499 -0.000043119 -0.000007699 0.000075913 0.000046486 0.000001544 -0.000039360 0.000081690 -0.000018907 -0.000109499 -0.000210218 -0.000175394 0.000220632 0.000087898 0.000000521 -0.000083517 -0.000216874 -0.000091986 0.000025583 0.000283455 -0.000088963 0.000017861 0.000043657 -0.000033602 -0.000059360 -0.000000367 0.000095246 0.000011230 0.000048267 0.000123472 0.000011288 -0.000069082 0.000014144 -0.000001127 -0.000008561 0.000025126 0.000000749 -0.000000873 0.000023263 -0.000004418 0.000005006 0.000026949 0.000007958 0.000001731 0.000008850 -0.000013237 0.000011783 0.000031411 0.000002740 -0.000003869 -0.000027180 -0.000000154 0.000000513 -0.000012775 -0.000000442 -0.000009330 -0.000022160 -0.000004850 0.000005017 -0.000035112 0.000004537 -0.000005362 -0.000006128 -0.000003010 0.000011777 -0.000020295 0.000006878 -0.000005007 328.1437999999998 AuxInfo=1/0/N:21,22,23,24,17,18,19,20,15,16,11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22,23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:36OOOOO1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s3;s4s13;s5s11s13;s6s12s14;s1s7;s2s8;s3s9;s4s10;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000260516 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H12O10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.1437999999998 0 1 AuxInfo=1/0/N:21,22,23,24,17,18,19,20,15,16,11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22,23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:36OOOOO1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s3;s4s13;s5s11s13;s6s12s14;s1s7;s2s8;s3s9;s4s10;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16527.inp" -scrdir="/scratch/" chk=000260516-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 000260516 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 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000278 0.000069 0.011429 0.004162 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.012441e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2122.4075419435 264 624 264 88 88 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.1437999999998 AuxInfo=1/0/N:21,22,23,24,17,18,19,20,15,16,11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22,23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:36OOOOO1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s3;s4s13;s5s11s13;s6s12s14;s1s7;s2s8;s3s9;s4s10;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.827047 0.000000 4.932283 5.685003 0.000000 5.684962 4.932150 2.827072 0.000000 2.793800 4.817714 2.793806 4.817706 0.000000 4.817681 2.793762 4.817681 2.793699 5.450837 0.000000 2.352994 4.230944 5.241614 6.311717 3.134074 5.852689 0.000000 4.230591 2.352965 6.312580 5.242768 5.852467 3.134450 6.216608 0.000000 5.241454 6.311584 2.352980 4.230826 3.133995 5.852522 4.447663 7.644505 0.000000 6.312190 5.241229 4.231930 2.352989 5.853187 3.132300 7.644336 4.448780 6.217295 0.000000 1.395075 2.410281 3.815656 4.292074 2.408762 3.641792 2.793722 3.774445 4.379216 5.061930 0.000000 2.410266 1.395093 4.292130 3.815584 3.641798 2.408742 3.774630 2.793707 5.061632 4.379058 1.370572 0.000000 3.815633 4.292094 1.395096 2.410277 2.408757 3.641779 4.379381 5.062302 2.793638 3.775007 2.557209 2.901339 0.000000 4.292115 3.815615 2.410284 1.395069 3.641800 2.408724 5.061794 4.380126 3.774495 2.793548 2.901348 2.557211 1.370572 0.000000 2.468120 3.787311 2.468114 3.787285 1.265250 4.186958 3.158530 4.849581 3.158390 4.849911 1.496210 2.499192 1.496188 2.499185 0.000000 3.787288 2.468105 3.787316 2.468089 4.186962 1.265251 4.849773 3.158654 4.849625 3.157370 2.499196 1.496191 2.499201 1.496206 2.924272 0.000000 1.456708 3.883525 5.443670 6.526276 3.010893 5.860726 1.234775 5.606516 5.131511 7.500158 2.449653 3.535646 4.501616 5.173440 3.087039 4.827399 0.000000 3.883407 1.456671 6.526657 5.444022 5.860651 3.010908 5.606766 1.234782 7.499787 5.131660 3.535568 2.449616 5.173620 4.501873 4.827308 3.086983 5.098712 0.000000 5.443692 6.526256 1.456671 3.883371 3.010997 5.860591 5.131675 7.500405 1.234783 5.607657 4.501613 5.173391 2.449616 3.535533 3.087045 4.827313 5.577888 7.557367 0.000000 6.526630 5.443717 3.883848 1.456709 5.860918 3.010326 7.499904 5.133231 5.606902 1.234774 5.173610 4.501669 3.535788 2.449629 4.827462 3.086709 7.557406 5.578455 5.098953 0.000000 2.405304 4.905900 6.637645 7.895536 3.962151 7.150144 2.479506 6.364919 6.376511 8.662709 3.697965 4.759987 5.789475 6.519244 4.308362 6.138494 1.502887 5.914215 6.748470 8.846925 0.000000 4.905060 2.405280 7.896133 6.638776 7.149833 3.963448 6.364852 2.479486 8.662359 6.377251 4.759718 3.698132 6.519693 5.790314 6.138405 4.309134 5.913495 1.502889 8.846971 6.749857 6.610781 0.000000 6.637727 7.895571 2.405293 4.905805 3.962288 7.150062 6.376654 8.662952 2.479499 6.366632 5.789532 6.519256 3.697974 4.759936 4.308414 6.138469 6.748468 8.846924 1.502891 5.914650 7.759776 10.195122 0.000000 7.895618 6.637339 4.906253 2.405318 7.150328 3.961534 8.661980 6.378118 6.365415 2.479519 6.519217 5.789306 4.760119 3.697926 6.138543 4.308027 8.846552 6.748734 5.914483 1.502888 10.194730 7.760987 6.612379 0.000000 2.538738 4.657128 7.235641 8.221727 4.654320 7.146769 3.246239 5.928825 7.206666 8.750318 3.930434 4.779263 6.265028 6.829618 4.815517 6.242560 2.153702 5.466150 7.520475 9.044647 1.102064 6.032395 8.569885 10.422823 0.000000 2.769075 5.504245 6.456816 8.019879 3.678272 7.559949 3.094642 6.691562 6.344796 8.687818 3.965689 5.164252 5.776348 6.656506 4.285431 6.460446 2.134466 6.430278 6.559963 8.934940 1.104847 7.282060 7.399251 10.323557 1.779654 0.000000 3.350941 5.680942 7.337276 8.653235 4.680762 7.930840 2.674814 7.319741 6.750913 9.592623 4.558794 5.593411 6.547727 7.305908 5.096404 6.946542 2.142997 6.762006 7.264771 9.691054 1.099300 7.324989 8.260798 10.986571 1.809682 1.797602 0.000000 4.655626 2.538375 8.221433 7.235943 7.145715 4.655109 5.928097 3.246076 8.749053 7.206919 4.778344 3.930052 6.829262 6.265110 6.241773 4.815731 5.464727 2.153748 9.043730 7.521160 6.031958 1.102067 10.422239 8.570331 5.395051 6.805262 6.642612 0.000000 5.504234 2.769547 8.021457 6.458811 7.560738 3.680477 6.692433 3.094865 8.688398 6.345789 5.164928 3.966706 6.657973 5.778139 6.461455 4.287195 6.430405 2.134424 8.935980 6.561883 7.282806 1.104843 10.324858 7.400920 6.806313 8.004091 7.934006 1.779650 0.000000 5.679604 3.350806 8.653917 7.338867 7.930102 4.682342 7.319244 2.674705 9.592326 6.752224 5.592817 4.558801 7.306350 6.548740 6.946129 5.097212 6.760755 2.143006 9.691173 7.266811 7.324261 1.099302 10.987083 8.262907 6.642239 7.932506 8.077192 1.809678 1.797605 0.000000 6.456967 8.019921 2.768895 5.504031 3.678451 7.559813 6.345063 8.687674 3.094700 6.693218 5.776433 6.656512 3.965612 5.164116 4.285484 6.460370 6.560057 8.934823 2.134492 6.430588 7.399350 10.323627 1.104847 7.283549 8.208344 6.898261 7.926081 10.513275 10.567915 11.070119 0.000000 7.235902 8.221910 2.538895 4.657105 4.654636 7.146785 7.206914 8.750971 3.246209 5.930944 6.265258 6.829781 3.930593 4.779334 4.815741 6.242665 7.520625 9.044861 2.153704 5.466749 8.570043 10.423540 1.102065 6.034369 9.308225 8.208444 9.147917 10.759268 10.515675 11.161397 1.779649 0.000000 7.337185 8.653177 3.350958 5.680930 4.680723 7.930759 6.750846 9.592841 2.674775 7.321436 6.547652 7.305834 4.558778 5.593372 5.096335 6.946494 7.264563 9.690995 2.142993 6.762505 8.260585 10.986943 1.099300 7.326673 9.147583 7.925733 8.638209 11.159772 11.071397 11.828158 1.797606 1.809677 0.000000 8.019378 6.456135 5.504019 2.768749 7.559600 3.677691 8.686134 6.346352 6.691239 3.094475 6.655988 5.775812 5.163904 3.965315 6.460037 4.284956 8.933816 6.560015 6.429793 2.134493 10.322749 7.400409 7.282924 1.104848 10.513374 10.566165 11.069188 8.208563 6.899786 7.928211 8.004132 6.806983 7.934149 0.000000 8.222019 7.235637 4.657558 2.539012 7.147168 4.654243 8.749982 7.208370 5.929775 3.246371 6.829852 6.265177 4.779619 3.930690 6.242890 4.815632 9.044520 7.520970 5.466612 2.153683 10.423031 8.571304 6.034228 1.102061 10.759711 10.514270 11.160684 9.308658 8.210315 9.149988 6.807358 5.397451 6.645060 1.779647 0.000000 8.653490 7.336826 5.681750 3.351028 7.931305 4.679642 9.592108 6.752358 7.320619 2.674891 7.305970 6.547474 5.593759 4.558783 6.946741 5.095796 9.690911 7.264821 6.762789 2.142996 10.986884 8.261726 7.327272 1.099300 11.160706 11.070454 11.827965 9.148070 7.927100 8.640320 7.935456 6.645806 8.080302 1.797600 1.809685 0.000000 C14H12O10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.1437999999998 AuxInfo=1/0/N:21,22,23,24,17,18,19,20,15,16,11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22,23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:36OOOOO1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s3;s4s13;s5s11s13;s6s12s14;s1s7;s2s8;s3s9;s4s10;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2460776 0.2225438 0.1274882 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= 14196 NPrTT= 74460 LenC2= 11920 LenP2D= 36950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.05D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 252 252 252 252 252 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1290.73561836948 -1289.86711111891 0.868507250574 -1290.82815208445 -0.961040965541 -1291.34070225698 -0.512550172527 -1291.34499463580 -0.004292378826 -1291.37291814293 -0.027923507126 -1291.37502520858 -0.002107065652 -1291.37523780268 -0.000212594095 -1291.37527434711 -0.000036544429 -1291.37527322940 0.000001117706 -1291.37548140257 -0.000208173169 -1291.37547726726 0.000004135315 -1291.37548230115 -0.000005033890 -1291.37548233000 -0.000000028854 -1291.37548239022 -0.000000060226 -1291.37548240969 -0.000000019467 -1291.37548240999 -0.000000000298 -1291.37548240997 0.000000000016 -1291.37548240997 0.000000000000 -1291.37548241 19 1.285857989686e+03 -7.272446662998e+03 2.572805648958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353680. IVT= 231310 IEndB= 231310 NGot= 939524096 MDV= 327475097 LenX= 327475097 LenY= 327404960 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= 34980 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621133264. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 1.26D+03 2.30D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.20D+03 5.49D+00. 108 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 3.56D+00 2.40D-01. 108 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 3.37D-03 1.12D-02. 91 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 2.44D-06 1.70D-04. 21 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.92D-10 1.20D-06. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 2.55D-14 1.29D-08. 1 vectors produced by pass 7 Test12= 1.55D-14 1.00D-09 XBig12= 1.40D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.72D-14 Solved reduced A of dimension 548 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.179 0.006 262.292 0.005 -10.514 132.254 290.244 0.030 666.677 0.028 -72.131 309.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3399.300S 2018-02-19T15:55:23.000+01:00 -18.83740 -18.83740 -18.83739 -18.83739 -18.80014 -18.80013 -18.79011 -18.79011 -18.79011 -18.79010 -10.05835 -10.05834 -10.05834 -10.05834 -10.03510 -10.03507 -10.01588 -10.01584 -10.01541 -10.01541 -9.92432 -9.92431 -9.92431 -9.92431 -1.04787 -1.04364 -1.03842 -1.03512 -0.99336 -0.99168 -0.97595 -0.97173 -0.96748 -0.96372 -0.80582 -0.75180 -0.71863 -0.71612 -0.70999 -0.68898 -0.66368 -0.61934 -0.61811 -0.57614 -0.56032 -0.53623 -0.52803 -0.51953 -0.46674 -0.45975 -0.45939 -0.45767 -0.44807 -0.43680 -0.43438 -0.43235 -0.43182 -0.42664 -0.42346 -0.42278 -0.40602 -0.40438 -0.40262 -0.38787 -0.38061 -0.38018 -0.37965 -0.37940 -0.37295 -0.36128 -0.35931 -0.35843 -0.35531 -0.35024 -0.35013 -0.34985 -0.30570 -0.30439 -0.30332 -0.29952 -0.27612 -0.26478 -0.26110 -0.25740 -0.25031 -0.24992 -0.24624 -0.23787 -0.17735 -0.08307 -0.07356 -0.07312 -0.06704 -0.05433 -0.05293 0.00425 0.03552 0.04738 0.06012 0.07178 0.09648 0.09751 0.10063 0.10467 0.11621 0.12352 0.12419 0.12872 0.13287 0.14044 0.14115 0.14414 0.14665 0.15095 0.15183 0.15603 0.16015 0.16649 0.16981 0.17028 0.17328 0.20502 0.20735 0.21351 0.21524 0.22607 0.22796 0.23687 0.23747 0.24011 0.24362 0.24987 0.25105 0.25126 0.26060 0.26391 0.27306 0.28087 0.28764 0.28920 0.30039 0.31362 0.32418 0.33655 0.35018 0.35063 0.35098 0.35378 0.35649 0.35938 0.36679 0.36904 0.38528 0.39078 0.40791 0.42454 0.43024 0.45042 0.45590 0.45791 0.47845 0.48000 0.49149 0.49547 0.50446 0.50837 0.50861 0.50923 0.51864 0.52305 0.55861 0.56319 0.57358 0.58738 0.60936 0.61000 0.61983 0.63856 0.64892 0.66478 0.66578 0.66676 0.68736 0.68775 0.71217 0.71658 0.73434 0.77607 0.77918 0.81264 0.81764 0.83218 0.83539 0.84057 0.85779 0.85927 0.86694 0.86698 0.87383 0.87552 0.88434 0.88791 0.89453 0.91521 0.91918 0.94701 0.95189 0.96817 1.01113 1.02427 1.02984 1.03654 1.05530 1.06095 1.06134 1.06680 1.06875 1.07255 1.07295 1.07807 1.09747 1.09828 1.11072 1.12108 1.19177 1.21031 1.27053 1.27276 1.27776 1.29265 1.61393 1.62692 1.64196 1.64280 1.64492 1.67771 1.68104 1.73324 1.79020 1.79275 22.23874 22.34428 22.34484 22.34696 22.35521 22.47260 22.54350 22.55461 22.59066 22.59242 22.59282 22.59878 22.67984 22.71471 41.47823 41.49162 41.50132 41.50262 41.50329 41.50417 41.50965 41.52314 41.54804 41.55819 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.260301 -0.260266 -0.260290 -0.260283 -0.154237 -0.154233 -0.173734 -0.173775 -0.173761 -0.173746 0.134818 0.134684 0.134685 0.134787 0.128609 0.128771 0.276841 0.276935 0.276840 0.276847 -0.741369 -0.741456 -0.741369 -0.741339 0.257228 0.268324 0.251038 0.257271 0.268264 0.251050 0.268322 0.257219 0.251039 0.268346 0.257203 0.251036 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 18 19 20 21 22 23 24 O O O O O O O O O O C C C C C C C C C C C C C C -0.260301 -0.260266 -0.260290 -0.260283 -0.154237 -0.154233 -0.173734 -0.173775 -0.173761 -0.173746 0.134818 0.134684 0.134685 0.134787 0.128609 0.128771 0.276841 0.276935 0.276840 0.276847 0.035221 0.035129 0.035212 0.035246 0.00000 9.72412807e-05 5.58956448e-04 3.89747373e-04 2.05179189e+02 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