Gaussian 09 GINC-KIMIK2021 CBGUSER 000219359 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1027999999999 0 1 AuxInfo=1/0/N:16,17,12,13,14,15,10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:29OOOO1O1O1O1CCC3C3CCC3C3CCHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s4s8;s3s5s9;s8;s9;s1s6;s2s7;s14;s15;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4898.inp" -scrdir="/scratch/" chk=000219359.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 000219359 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 16 16 16 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 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 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 12 12 12 13 13 13 14 15 16 16 16 17 17 17 8 14 9 15 10 11 10 11 14 15 9 10 12 11 13 18 19 20 21 22 23 16 17 24 25 26 27 28 29 1.4413 1.3956 1.4397 1.4005 1.4078 1.4185 1.1886 1.1876 1.2016 1.1984 1.5721 1.561 1.5074 1.5578 1.5048 1.1057 1.0992 1.1006 1.0984 1.103 1.1076 1.4852 1.4865 1.1036 1.1047 1.1024 1.1038 1.1026 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 1 1 1 9 9 10 2 2 2 8 8 11 3 3 4 3 3 5 8 8 8 18 18 19 9 9 9 21 21 22 1 1 6 2 2 7 14 14 14 24 24 25 15 15 15 27 27 28 1 2 3 8 8 8 8 8 8 9 9 9 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 16 16 16 17 17 17 17 17 17 14 15 11 9 10 12 10 12 12 8 11 13 11 13 13 4 8 8 5 9 9 18 19 20 19 20 20 21 22 23 22 23 23 6 16 16 7 17 17 24 25 26 25 26 26 27 28 29 28 29 29 122.7674 123.7114 113.0373 110.5614 100.8203 113.2489 104.6416 115.3556 110.8901 104.183 105.7019 114.9532 104.5012 115.1589 111.3347 119.3016 108.9101 131.7783 118.2222 108.8713 132.9048 111.0934 111.7392 111.8155 107.5507 106.2989 108.0829 112.1887 111.2025 111.811 107.9068 107.405 106.0212 122.6863 106.6308 130.6738 123.2267 106.139 130.6342 110.6682 112.8228 111.0269 107.1542 107.1288 107.7848 110.5224 113.039 110.6728 107.4973 107.1625 107.7055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 14 14 14 8 8 15 15 15 9 9 11 11 10 10 1 1 1 10 10 10 12 12 12 1 1 9 9 12 12 1 1 1 9 9 9 10 10 10 2 2 8 8 13 13 2 2 2 8 8 8 11 11 11 1 1 1 6 6 6 2 2 2 7 7 7 1 1 1 1 1 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 8 8 8 14 14 9 9 9 15 15 10 10 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 9 10 12 6 16 8 11 13 7 17 4 8 5 9 2 11 13 2 11 13 2 11 13 3 4 3 4 3 4 18 19 20 18 19 20 18 19 20 3 5 3 5 3 5 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 27 28 29 27 28 29 -85.071 164.6526 46.1483 6.4285 -174.5638 -161.8728 88.291 -34.9142 1.4277 -178.6683 -178.0633 0.9207 179.9769 0.3782 143.419 -105.8677 16.5885 -108.8089 1.9044 124.3605 13.3072 124.0205 -113.5233 113.0166 -68.1716 -1.7866 177.0251 -126.7786 52.0331 -66.5094 53.6072 174.9089 62.2892 -177.5942 -56.2925 -179.0081 -58.8915 62.4102 108.1346 -71.3826 -1.4746 179.0082 -126.3956 54.0872 -173.6032 -52.6465 65.6543 -52.4637 68.493 -173.2061 66.2511 -172.7922 -54.4913 117.8176 -2.2326 -123.3502 -63.2835 176.6663 55.5487 118.0923 -2.442 -123.3524 -62.0135 177.4522 56.5418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 7387 LenP2D= 24756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.59D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00035 0.00200 0.00397 0.00581 0.00816 0.01276 0.01306 0.02081 0.02452 0.02831 0.03257 0.04297 0.04424 0.04863 0.05023 0.05322 0.05728 0.05790 0.05927 0.06014 0.06714 0.07311 0.07431 0.07609 0.07679 0.10547 0.11193 0.12262 0.14619 0.15624 0.15775 0.15894 0.16005 0.16013 0.16045 0.16077 0.16137 0.16264 0.16524 0.16641 0.18926 0.19457 0.22450 0.23107 0.23749 0.24923 0.25130 0.25283 0.25775 0.26066 0.26834 0.28256 0.30069 0.30699 0.32040 0.32599 0.32770 0.33009 0.33198 0.33269 0.33366 0.33423 0.33467 0.33632 0.33731 0.33841 0.33881 0.33968 0.34579 0.36375 0.37223 0.40104 0.42471 0.43941 0.46830 0.51135 0.88626 1.03993 1.07999 1.10357 RFO step: Lambda=-1.79751546D-07. 1 2 3 0.00170406 0.00000377 0.00000000 0.00000361 0.00000056 0.00000056 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.84384 2.68377 2.84619 2.68779 2.71734 2.74885 2.32061 2.31451 2.35151 2.34849 2.96352 2.94421 2.88018 2.94411 2.87286 2.07583 2.08488 2.08089 2.08211 2.08160 2.08023 2.85577 2.85401 2.08682 2.08416 2.07735 2.08644 2.08475 2.07722 2.13658 2.09731 1.90430 1.88256 1.74239 2.00179 1.76497 2.06489 1.96649 1.75420 1.88881 1.96285 1.75788 2.07918 1.99398 2.13799 1.88559 2.25916 2.12749 1.86475 2.29054 1.94687 1.90781 1.90366 1.90486 1.91276 1.88692 1.92704 1.92863 1.91358 1.88892 1.88320 1.92183 2.16997 1.89381 2.21940 2.15192 1.90363 2.22759 1.91591 1.92770 1.91302 1.86965 1.91211 1.92501 1.91877 1.92793 1.91035 1.87419 1.91211 1.92021 -1.58803 2.85968 0.75340 0.12422 -3.02090 2.93084 1.09681 -1.12244 -0.02619 3.12481 -3.02947 0.14133 -2.82931 0.28475 -3.12914 -1.19139 1.00300 -1.30957 0.62818 2.82257 0.84613 2.78389 -1.30491 1.43228 -1.67742 -0.49753 2.67596 -2.71927 0.45422 -1.21910 0.88907 2.94880 1.03475 -3.14026 -1.08054 3.08639 -1.08862 0.97110 1.25111 -1.92157 -0.58035 2.53015 -2.83091 0.27960 -3.09135 -1.00220 1.11925 -1.04670 1.04245 -3.11929 1.02989 3.11904 -1.04269 1.17027 -0.88751 -3.01196 -1.97498 2.25042 0.12597 1.09913 -0.96613 -3.08299 -2.03253 2.18539 0.06853 -0.00002 -0.00005 0.00000 -0.00002 -0.00010 0.00021 0.00001 -0.00014 0.00005 0.00006 0.00001 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00004 -0.00004 -0.00002 0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00031 -0.00018 0.00006 -0.00031 0.00045 0.00009 -0.00005 -0.00012 -0.00002 -0.00016 0.00011 0.00012 0.00003 0.00012 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00005 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00012 -0.00017 0.00005 -0.00026 0.00011 0.00016 0.00013 0.00004 -0.00017 0.00029 0.00004 0.00000 0.00003 -0.00033 0.00001 0.00009 0.00002 -0.00011 -0.00015 -0.00014 0.00028 0.00009 -0.00013 -0.00013 0.00012 0.00006 -0.00001 -0.00001 -0.00015 0.00005 0.00001 0.00008 0.00003 -0.00001 -0.00013 0.00013 -0.00003 0.00000 0.00003 -0.00010 0.00005 0.00009 -0.00016 -0.00003 0.00014 -0.00007 0.00001 0.00005 -0.00015 0.00007 0.00006 -0.00159 -0.00171 -0.00165 0.00097 0.00104 0.00012 -0.00004 -0.00008 -0.00024 -0.00005 -0.00036 -0.00036 0.00041 0.00022 -0.00035 -0.00022 -0.00038 -0.00026 -0.00012 -0.00029 -0.00035 -0.00022 -0.00038 0.00008 0.00007 0.00029 0.00028 0.00025 0.00024 0.00072 0.00084 0.00068 0.00052 0.00065 0.00048 0.00059 0.00072 0.00055 0.00034 0.00011 -0.00001 -0.00023 0.00037 0.00015 0.00084 0.00074 0.00072 0.00099 0.00089 0.00087 0.00077 0.00068 0.00065 -0.00073 -0.00051 -0.00077 -0.00066 -0.00043 -0.00070 -0.00274 -0.00253 -0.00265 -0.00254 -0.00233 -0.00245 0.00002 -0.00023 0.00005 -0.00007 -0.00014 0.00043 -0.00002 -0.00013 0.00010 0.00007 0.00002 0.00010 -0.00006 -0.00007 -0.00003 0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00003 0.00001 0.00000 -0.00007 0.00001 0.00006 -0.00001 0.00002 -0.00006 0.00006 0.00000 -0.00011 0.00009 -0.00002 0.00003 -0.00007 0.00000 -0.00004 -0.00001 0.00011 -0.00020 0.00000 0.00016 -0.00002 0.00006 0.00009 -0.00015 -0.00011 -0.00007 0.00018 0.00003 0.00006 0.00001 -0.00005 -0.00004 -0.00002 0.00011 -0.00002 -0.00004 0.00000 0.00006 -0.00010 -0.00004 0.00012 -0.00007 -0.00007 0.00002 0.00005 0.00009 -0.00004 -0.00004 0.00014 0.00006 -0.00019 0.00011 -0.00010 -0.00003 0.00003 0.00013 -0.00014 0.00022 0.00029 0.00034 0.00023 0.00022 -0.00068 -0.00070 -0.00061 -0.00020 -0.00066 -0.00009 -0.00007 0.00023 0.00021 0.00013 0.00023 0.00030 0.00010 0.00021 0.00028 -0.00001 0.00010 0.00017 -0.00002 -0.00001 -0.00009 -0.00008 -0.00002 -0.00001 0.00056 0.00055 0.00058 0.00073 0.00072 0.00075 0.00059 0.00059 0.00062 -0.00025 -0.00029 -0.00026 -0.00030 -0.00044 -0.00048 0.00072 0.00077 0.00061 0.00065 0.00070 0.00054 0.00076 0.00081 0.00064 -0.00019 -0.00039 -0.00009 -0.00020 -0.00040 -0.00010 -0.00166 -0.00171 -0.00145 -0.00214 -0.00219 -0.00193 -0.00018 0.00008 -0.00013 -0.00001 -0.00045 0.00087 0.00007 -0.00018 -0.00002 0.00005 -0.00014 0.00020 0.00005 -0.00004 0.00009 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00002 0.00004 -0.00007 0.00017 -0.00016 -0.00007 -0.00018 0.00009 0.00019 0.00006 0.00004 -0.00021 0.00028 0.00015 -0.00020 0.00003 -0.00017 -0.00001 0.00015 0.00011 -0.00026 -0.00025 -0.00021 0.00046 0.00012 -0.00007 -0.00012 0.00007 0.00002 -0.00003 0.00009 -0.00017 0.00001 0.00000 0.00014 -0.00006 -0.00005 -0.00001 0.00006 -0.00009 0.00002 0.00007 -0.00001 0.00001 0.00005 -0.00002 0.00003 -0.00006 0.00004 -0.00008 0.00003 -0.00011 0.00021 -0.00008 -0.00137 -0.00143 -0.00132 0.00120 0.00126 -0.00056 -0.00074 -0.00070 -0.00044 -0.00071 -0.00045 -0.00043 0.00064 0.00043 -0.00022 0.00001 -0.00008 -0.00015 0.00008 -0.00001 -0.00036 -0.00012 -0.00021 0.00005 0.00006 0.00020 0.00020 0.00023 0.00023 0.00127 0.00140 0.00125 0.00125 0.00137 0.00123 0.00118 0.00131 0.00116 0.00009 -0.00017 -0.00027 -0.00053 -0.00007 -0.00033 0.00156 0.00151 0.00132 0.00164 0.00159 0.00140 0.00153 0.00148 0.00130 -0.00092 -0.00090 -0.00086 -0.00086 -0.00083 -0.00080 -0.00440 -0.00423 -0.00410 -0.00469 -0.00452 -0.00439 2.84366 2.68385 2.84606 2.68778 2.71688 2.74972 2.32068 2.31433 2.35149 2.34854 2.96338 2.94442 2.88024 2.94407 2.87295 2.07582 2.08488 2.08089 2.08208 2.08162 2.08024 2.85577 2.85399 2.08680 2.08416 2.07737 2.08646 2.08479 2.07715 2.13676 2.09715 1.90424 1.88239 1.74248 2.00198 1.76503 2.06493 1.96628 1.75447 1.88896 1.96265 1.75791 2.07901 1.99398 2.13814 1.88570 2.25890 2.12724 1.86453 2.29100 1.94699 1.90774 1.90354 1.90493 1.91277 1.88689 1.92713 1.92846 1.91359 1.88892 1.88334 1.92176 2.16992 1.89380 2.21946 2.15183 1.90365 2.22767 1.91590 1.92771 1.91307 1.86963 1.91214 1.92495 1.91881 1.92785 1.91037 1.87408 1.91233 1.92013 -1.58940 2.85826 0.75209 0.12542 -3.01964 2.93028 1.09607 -1.12314 -0.02663 3.12410 -3.02992 0.14089 -2.82867 0.28518 -3.12936 -1.19137 1.00293 -1.30973 0.62826 2.82256 0.84578 2.78377 -1.30512 1.43233 -1.67736 -0.49733 2.67616 -2.71904 0.45446 -1.21783 0.89047 2.95005 1.03599 -3.13890 -1.07931 3.08757 -1.08731 0.97227 1.25120 -1.92174 -0.58062 2.52962 -2.83098 0.27927 -3.08979 -1.00069 1.12058 -1.04506 1.04404 -3.11788 1.03142 3.12053 -1.04140 1.16935 -0.88841 -3.01282 -1.97584 2.24959 0.12517 1.09473 -0.97037 -3.08709 -2.03722 2.18087 0.06414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000026 0.007888 0.001704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.129414e-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 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 12 12 12 13 13 13 14 15 16 16 16 17 17 17 8 14 9 15 10 11 10 11 14 15 9 10 12 11 13 18 19 20 21 22 23 16 17 24 25 26 27 28 29 1.5049 1.4202 1.5061 1.4223 1.438 1.4546 1.228 1.2248 1.2444 1.2428 1.5682 1.558 1.5241 1.558 1.5203 1.0985 1.1033 1.1012 1.1018 1.1015 1.1008 1.5112 1.5103 1.1043 1.1029 1.0993 1.1041 1.1032 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 8 9 10 1 1 1 9 9 10 2 2 2 8 8 11 3 3 4 3 3 5 8 8 8 18 18 19 9 9 9 21 21 22 1 1 6 2 2 7 14 14 14 24 24 25 15 15 15 27 27 28 1 2 3 8 8 8 8 8 8 9 9 9 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 16 16 16 17 17 17 17 17 17 14 15 11 9 10 12 10 12 12 8 11 13 11 13 13 4 8 8 5 9 9 18 19 20 19 20 20 21 22 23 22 23 23 6 16 16 7 17 17 24 25 26 25 26 26 27 28 29 28 29 29 122.4171 120.167 109.1085 107.8629 99.8317 114.694 101.1252 118.3093 112.6718 100.5081 108.221 112.463 100.719 119.1285 114.2469 122.498 108.0364 129.4402 121.8963 106.8421 131.2381 111.5473 109.3092 109.0717 109.1406 109.5928 108.1123 110.4112 110.5025 109.6399 108.227 107.8994 110.1126 124.33 108.5071 127.1625 123.296 109.0697 127.6318 109.7738 110.449 109.6081 107.1231 109.5558 110.2948 109.9377 110.4622 109.4549 107.3831 109.5561 110.0197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 14 14 14 8 8 15 15 15 9 9 11 11 10 10 1 1 1 10 10 10 12 12 12 1 1 9 9 12 12 1 1 1 9 9 9 10 10 10 2 2 8 8 13 13 2 2 2 8 8 8 11 11 11 1 1 1 6 6 6 2 2 2 7 7 1 1 1 1 1 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 8 8 8 14 14 9 9 9 15 15 10 10 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 9 10 12 6 16 8 11 13 7 17 4 8 5 9 2 11 13 2 11 13 2 11 13 3 4 3 4 3 4 18 19 20 18 19 20 18 19 20 3 5 3 5 3 5 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 27 28 29 27 28 -90.9874 163.8478 43.1667 7.1175 -173.085 167.9249 62.8423 -64.3111 -1.5005 179.0386 -173.5759 8.0974 -162.1073 16.3151 -179.2866 -68.2615 57.4679 -75.033 35.992 161.7215 48.4799 159.505 -74.7656 82.0637 -96.1088 -28.5064 153.3211 -155.8025 26.025 -69.8493 50.9402 168.9536 59.2866 -179.9238 -61.9104 176.8372 -62.3733 55.6401 71.6833 -110.0979 -33.2519 144.9669 -162.1991 16.0197 -177.1214 -57.4217 64.1283 -59.9716 59.7281 -178.7219 59.0083 178.7081 -59.7419 67.0517 -50.8506 -172.5727 -113.1581 128.9395 7.2175 62.9754 -55.3554 -176.6426 -116.4556 125.2136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1027999999999 AuxInfo=1/0/N:16,17,12,13,14,15,10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:29OOOO1O1O1O1CCC3C3CCC3C3CCHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s4s8;s3s5s9;s8;s9;s1s6;s2s7;s14;s15;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.564339 0.000000 3.238306 3.266540 0.000000 2.956211 4.391738 2.243318 0.000000 4.466667 3.082724 2.239604 4.459828 0.000000 2.280901 3.868197 5.142333 4.944740 5.838799 0.000000 5.111661 2.288395 4.796445 6.405364 3.452236 5.008654 0.000000 1.441317 2.377659 2.417259 2.514287 3.652237 2.834383 4.308092 0.000000 2.478020 1.439651 2.422455 3.654577 2.521201 3.388388 2.862934 1.572118 0.000000 2.314924 3.311848 1.407828 1.188555 3.448341 4.272293 5.238378 1.561005 2.479705 0.000000 3.361820 2.390261 1.418456 3.457972 1.187649 4.826402 3.459620 2.474854 1.557830 2.357313 0.000000 2.462683 2.590383 3.539761 3.096347 4.763080 2.866304 4.748376 1.507391 2.602585 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4.253053 5.301974 1.778717 0.000000 3.416162 2.376175 3.567268 3.361900 4.651060 3.844716 4.624817 2.171777 2.856114 2.811840 3.641231 1.100603 4.134928 4.036597 3.581379 5.387782 3.699433 1.765489 1.780622 0.000000 2.474581 3.429603 3.597145 4.659982 3.451134 3.279363 3.783531 2.827248 2.172395 3.643129 2.851906 4.100611 1.098386 2.855584 4.035525 3.525242 5.439482 4.153391 4.813996 4.741566 0.000000 2.938260 2.727251 4.437128 5.344871 4.147372 2.485736 2.888270 2.936823 2.163697 4.274132 3.496728 3.631692 1.102992 2.789091 3.048905 3.900115 4.310325 3.247201 4.505100 4.205767 1.779901 0.000000 3.826342 2.832578 4.020468 5.595189 2.920585 4.153689 2.198768 3.559337 2.174799 4.430826 2.755977 4.575334 1.107609 4.171234 2.823390 5.117617 4.304930 4.498560 5.535307 4.884823 1.777940 1.765712 0.000000 3.052013 6.259549 6.199042 5.291026 7.420358 2.848659 7.531304 4.349603 5.357056 5.129725 6.375900 4.652513 5.094028 2.140301 7.277593 1.103603 8.185832 4.518918 4.371170 5.751350 4.589531 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6.259162 7.287310 5.552674 5.630032 2.813054 5.265212 4.419513 6.311993 5.278491 4.838856 4.827899 6.415665 2.141007 7.863326 1.102984 4.372274 5.818724 4.359854 5.920242 4.538685 4.745509 8.433850 8.413474 8.119694 1.775759 1.780998 0.000000 0.6339830 0.4078988 0.3273933 -18.78948 -18.78420 -10.06178 -10.06069 -10.05810 -10.05430 -10.02062 -10.01873 -9.92418 -9.92212 -9.90976 -9.90897 -1.08294 -1.05819 -1.05429 -1.03814 -0.98898 -0.98429 -0.97920 -0.79339 -0.73980 -0.70230 -0.70088 -0.64631 -0.64370 -0.61511 -0.57323 -0.53422 -0.52096 -0.47290 -0.46928 -0.46216 -0.45920 -0.44752 -0.43973 -0.43592 -0.42461 -0.41850 -0.41400 -0.40533 -0.40216 -0.38754 -0.38407 -0.37496 -0.37238 -0.36957 -0.35803 -0.35323 -0.35035 -0.34558 -0.33203 -0.32097 -0.30770 -0.30624 -0.29490 -0.27373 -0.25697 -0.24909 -0.24549 -0.09511 -0.07582 -0.06622 -0.05531 0.04742 0.05210 0.05639 0.07951 0.08284 0.09727 0.10092 0.10670 0.11084 0.11950 0.12425 0.13009 0.13280 0.13973 0.14826 0.15502 0.15897 0.16289 0.16815 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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 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 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 1.13233 0.85930 0.94406 0.89890 1.13429 1.10152 1.21428 0.32554 0.24518 0.42665 1.13233 0.85930 0.94402 0.90111 1.04183 1.22144 1.18656 0.19728 0.42171 0.38536 1.13244 0.85915 0.96473 0.86848 1.07387 1.20604 1.14268 0.23545 0.35362 0.34852 1.13249 0.85913 0.98392 0.82328 1.09710 1.24446 1.05900 0.26721 0.32853 0.31303 1.13249 0.85912 0.98443 0.82121 1.09576 1.27740 1.02687 0.25783 0.36832 0.27738 1.13243 0.85920 0.97172 0.84537 1.17192 1.18616 1.06041 0.32992 0.31096 0.33335 1.13245 0.85920 0.97563 0.83527 1.24442 1.05765 1.11390 0.39704 0.35579 0.20553 1.17442 0.81374 0.74379 0.52962 0.78329 0.86001 0.89038 -0.01453 0.05734 0.02552 1.17442 0.81379 0.74574 0.50734 0.80131 0.88310 0.85223 -0.03464 0.07290 -0.00853 1.17456 0.81378 0.80725 0.22465 0.79665 0.91449 0.75894 0.08707 0.13982 0.11211 1.17458 0.81381 0.80827 0.23779 0.80266 0.89013 0.77451 0.08701 0.13180 0.11223 1.17414 0.81428 0.72180 0.71386 0.94933 0.95093 0.84938 0.22856 0.22487 0.12742 1.17412 0.81429 0.71898 0.72899 0.96423 0.90500 0.88702 0.24799 0.17334 0.17650 1.17461 0.81390 0.81651 0.19261 0.88522 0.79507 0.78591 0.04627 0.07955 0.08893 1.17461 0.81397 0.81687 0.18595 0.79792 0.73970 0.92946 0.07720 0.12417 0.02000 1.17413 0.81433 0.72570 0.72097 0.88079 0.96295 0.91972 0.15540 0.22882 0.19824 1.17413 0.81433 0.72655 0.72010 0.93474 0.94401 0.88360 0.20191 0.22067 0.15875 0.50128 0.21916 0.50756 0.24298 0.50650 0.24253 0.50925 0.24533 0.50547 0.23053 0.49872 0.19563 0.50130 0.24472 0.50299 0.22354 0.50250 0.24847 0.50138 0.24067 0.50512 0.23453 0.50216 0.24580 -1.1557 3.8519 1.5697 4.3170 -91.9593 -115.4346 -94.6245 -4.6989 16.4274 -1.4288 8.7135 -14.7618 6.0483 -4.6989 16.4274 -1.4288 -14.6705 15.0338 11.2257 14.0371 31.9273 23.7534 -3.8152 8.8137 0.7242 3.4445 -2323.3424 -1522.5138 -725.8284 -65.2287 117.8297 50.7756 -6.1818 -30.0952 -3.3817 -668.6425 -537.2686 -357.9365 21.0854 48.9219 9.5866 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 0 232.1027999999999 AuxInfo=1/0/N:16,17,12,13,14,15,10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:29OOOO1O1O1O1CCC3C3CCC3C3CCHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s4s8;s3s5s9;s8;s9;s1s6;s2s7;s14;s15;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.714487 0.000000 2.935440 2.955900 0.000000 3.183074 3.719550 2.339483 0.000000 3.699344 3.441638 2.344948 4.612668 0.000000 2.357686 4.598056 5.067240 5.122033 5.282989 0.000000 5.316024 2.346949 3.982112 5.592930 3.144874 6.153145 0.000000 1.504895 2.364178 2.425372 2.523153 3.550526 2.942169 4.325898 0.000000 2.484326 1.506141 2.419997 3.584492 2.538307 3.545421 2.873681 1.568229 0.000000 2.343678 2.820537 1.437952 1.228014 3.497754 4.362930 4.596374 1.558011 2.414463 0.000000 2.855050 2.482561 1.454628 3.523663 1.224785 4.568979 3.012277 2.407365 1.557955 2.356504 0.000000 2.550317 2.818142 3.750598 3.006564 4.988958 2.960894 5.084611 1.524126 2.655052 2.565337 3.827834 0.000000 3.072691 2.515825 3.783387 5.010722 3.041951 3.192020 3.117967 2.662993 1.520253 3.842155 2.585289 3.437260 0.000000 1.420189 4.605485 4.322759 4.453861 4.681010 1.244367 6.137865 2.563805 3.357737 3.707003 3.999372 3.059467 3.347921 0.000000 4.967705 1.422318 3.719144 4.854199 3.633759 5.791261 1.242767 3.725917 2.538596 3.987004 3.061746 4.217752 3.136553 5.837538 0.000000 2.379749 5.951723 5.077836 5.235489 5.336586 2.470657 7.318486 3.822031 4.605280 4.620634 4.872250 4.432568 4.575723 1.511211 7.139555 0.000000 6.093583 2.389051 4.748628 5.395885 5.052237 6.823608 2.473346 4.692292 3.820057 4.804878 4.407046 4.802785 4.472266 6.967003 1.510276 8.337363 0.000000 2.912965 3.186675 4.558771 4.085046 5.386457 2.399156 5.270673 2.181606 2.940214 3.526352 4.331553 1.098482 3.215881 2.939340 4.481062 4.398135 5.095497 0.000000 2.738240 3.824049 4.184800 2.878236 5.695580 3.208093 6.107281 2.156899 3.577193 2.821376 4.531490 1.103271 4.393010 3.153693 5.232046 4.302681 5.745108 1.794050 0.000000 3.472612 2.485133 3.897489 3.037444 5.265028 3.989566 4.821032 2.152276 2.922445 2.762899 4.072253 1.101160 3.858725 4.130240 3.771007 5.505866 4.045027 1.797347 1.784692 0.000000 2.772486 3.467693 4.019457 5.295595 3.087381 2.783120 4.008243 2.940190 2.166447 4.123574 2.836746 3.858325 1.101806 2.783746 4.154784 3.782670 5.536141 3.605722 4.642418 4.511015 0.000000 3.462471 2.759229 4.565166 5.384254 4.120388 2.901039 3.667603 2.939726 2.167395 4.326694 3.534736 3.202562 1.101534 3.449992 3.452425 4.813809 4.543468 2.667243 4.184559 3.601600 1.785101 0.000000 4.050749 2.798678 4.194284 5.730534 2.936540 4.240228 2.481590 3.582315 2.155902 4.539562 2.830139 4.394675 1.100810 4.385642 2.886062 5.510593 4.276434 4.199916 5.397971 4.646365 1.780817 1.805294 0.000000 2.693942 6.383651 5.243240 4.993443 5.905434 3.134483 7.942495 4.086403 5.142528 4.629337 5.337137 4.570100 5.371313 2.152298 7.652503 1.104298 8.757596 4.700926 4.181757 5.619388 4.693096 5.592402 6.347471 0.000000 2.575711 6.041208 4.804587 5.367078 4.779959 3.217539 7.126618 4.057985 4.598159 4.658379 4.535699 4.982557 4.576689 2.159799 7.107842 1.102891 8.408169 5.052231 4.971480 5.993070 3.684751 5.043762 5.373093 1.775674 0.000000 3.329416 6.699545 6.100125 6.260218 6.155417 2.635264 7.998878 4.678779 5.361418 5.632591 5.760086 5.113469 5.067853 2.146431 7.856192 1.099284 9.056579 4.869446 4.992570 6.208431 4.201419 5.162894 5.973542 1.800158 1.807161 0.000000 6.160656 2.673166 4.507368 4.881902 5.251060 7.162540 3.155198 4.719555 4.112271 4.506388 4.510671 4.816578 5.063490 7.176578 2.153414 8.497404 1.104099 5.318081 5.621214 3.955746 6.069335 5.207047 5.002837 8.789817 8.568132 9.302670 0.000000 6.199139 2.620736 5.326208 5.651994 5.730011 6.596420 3.202794 4.764303 4.063928 5.113616 4.972340 4.541771 4.563463 6.913820 2.159378 8.361266 1.103200 4.678931 5.480256 3.717433 5.654126 4.365977 4.498774 8.777573 8.568072 9.001868 1.778732 0.000000 7.033970 3.338220 5.537717 6.387518 5.538630 7.732901 2.636626 5.687025 4.659231 5.772373 5.095479 5.871725 5.143829 7.892049 2.143610 9.241047 1.099217 6.107908 6.833450 5.137222 6.201205 5.253550 4.734821 9.715760 9.246086 9.939736 1.799943 1.804332 0.000000 0.7247919 0.3486682 0.3345358 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 7355 LenP2D= 24547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.08D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -913.208669072261 -913.331522301242 -0.122853228981 -913.481435292263 -0.149912991021 -912.557923635575 0.923511656688 -913.660539157661 -1.102615522087 -913.698827059549 -0.038287901888 -913.725588560899 -0.026761501350 -913.726094074138 -0.000505513239 -913.726137111042 -0.000043036904 -913.726153155369 -0.000016044327 -913.726204354470 -0.000051199101 -913.726202762060 0.000001592410 -913.726204901127 -0.000002139067 -913.726204887530 0.000000013596 -913.726204916894 -0.000000029364 -913.726204919667 -0.000000002772 -913.726204919938 -0.000000000271 -913.726204919952 -0.000000000014 -913.726204919949 0.000000000002 -913.726204920 19 9.110228860038e+02 -4.827572536899e+03 1.659792294462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.54694196e-01 1.51545177e+00 6.17571141e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.015732651 -0.013771238 -0.010078382 0.000667027 -0.003328012 0.017304293 0.001181571 -0.012903900 -0.002627604 -0.055115659 -0.027616113 0.035867352 0.058626888 -0.014790497 -0.041807158 0.030410761 0.058559160 0.025199416 0.030900931 0.019351190 -0.060114387 0.005410288 -0.012248044 0.000146086 -0.005955215 -0.010619464 -0.004015300 0.043939236 0.031524361 -0.022198414 -0.047333103 0.018500611 0.030481464 0.005185968 0.013391134 0.019985319 0.005521147 0.014873700 -0.021847863 -0.026688056 -0.044648124 -0.022570514 -0.017777809 -0.014958536 0.050115377 -0.021255976 0.003478043 -0.011430026 0.014918949 0.005342431 0.018155849 -0.000050635 -0.004835136 -0.000775472 -0.004000533 -0.003510278 -0.001757343 -0.000927817 -0.003367342 -0.001182659 -0.003705608 -0.002993856 0.001003019 -0.001002964 -0.001142159 0.001766250 -0.005024426 -0.003220699 0.004157769 0.000765202 0.002594888 0.001237272 0.004394685 0.001857837 0.003010396 0.001086986 0.003037408 0.000743943 0.001246167 0.000607406 -0.002301871 -0.001307307 -0.000140665 -0.004277170 0.001621954 0.000975894 -0.002189643 0.060114387 0.020826211 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -913.755277370987 -913.755716437864 -0.000439066876 -913.755713217330 0.000003220533 -913.755717072711 -0.000003855381 -913.755771763053 -0.000054690342 -913.755771868525 -0.000000105471 -913.755772005469 -0.000000136944 -913.755772143278 -0.000000137809 -913.755772202532 -0.000000059254 -913.755772203337 -0.000000000805 -913.755772203413 -0.000000000076 -913.755772203477 -0.000000000064 -913.755772203431 0.000000000045 -913.755772203 13 9.097972899691e+02 -4.795684512006e+03 1.644668772717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.845799 -18.838026 -18.837325 -18.808329 -18.806629 -18.792500 -18.790614 -10.066924 -10.066627 -10.062620 -10.059822 -10.026915 -10.026841 -9.928978 -9.928397 -9.915474 -9.914872 -1.063101 -1.033691 -1.032644 -1.015471 -0.977228 -0.965409 -0.962045 -0.792490 -0.731030 -0.700833 -0.699356 -0.654929 -0.634103 -0.600830 -0.560264 -0.535021 -0.514876 -0.467645 -0.462724 -0.459865 -0.449783 -0.436937 -0.432343 -0.429765 -0.424441 -0.414098 -0.413632 -0.401791 -0.398454 -0.386281 -0.385466 -0.380419 -0.378293 -0.363845 -0.360443 -0.357230 -0.352413 -0.347822 -0.338128 -0.328785 -0.305717 -0.300175 -0.293836 -0.274099 -0.260230 -0.250926 -0.250194 -0.108478 -0.094796 -0.076526 -0.072311 0.021506 0.034815 0.053902 0.075466 0.078209 0.078789 0.085800 0.102610 0.107312 0.112471 0.116339 0.119592 0.133545 0.136889 0.142389 0.150556 0.151474 0.156985 0.160073 0.167787 0.170325 0.183639 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29.116315 29.116400 29.116467 15.955552 15.955250 15.958323 15.957926 15.959167 15.957844 15.954650 15.954618 15.954738 15.954833 2.391307 2.508598 2.532252 2.717644 2.795047 2.806305 2.825124 1.773530 1.604712 1.554457 1.516669 1.453090 1.930626 1.920046 1.880270 1.654512 1.555532 1.729603 1.671790 1.677141 1.584441 1.538628 2.346456 1.506555 1.968742 2.227377 1.786299 1.609521 1.433252 1.339541 1.557789 1.179863 1.501543 1.317760 1.545842 1.733021 1.655934 1.881896 2.150872 2.086296 2.400058 2.450410 2.387669 2.370759 2.476400 2.536257 2.454332 2.327027 2.462265 2.254086 2.320432 2.724071 2.517905 2.128445 1.673781 1.599190 2.064814 1.583506 1.448154 1.737325 1.615125 1.398514 1.428819 1.818270 1.653726 1.564062 1.383876 1.249648 1.221161 1.452088 1.356076 1.521365 1.567790 1.652348 1.656970 1.624979 1.767252 1.309931 1.509419 1.517588 1.404303 1.959059 1.551694 1.650316 1.517145 1.686386 1.417524 1.632832 1.938662 1.916034 2.055166 2.237200 2.439713 2.455967 1.905694 2.354164 1.915081 1.752862 2.017252 1.826053 2.172195 2.635038 3.054696 2.874942 2.974168 2.834533 2.175263 2.007183 2.334808 2.064386 2.357590 2.540082 2.675287 2.732744 2.483762 2.380751 2.546706 2.599755 2.569879 2.600418 2.513631 2.807099 2.656548 2.862374 2.802414 2.801463 2.727901 2.975925 2.815693 2.997524 2.730617 2.898035 2.912951 2.908802 2.744587 2.921203 2.854937 2.721824 2.630388 2.691272 2.711751 3.082014 2.722928 2.977427 2.708083 2.810243 3.013301 2.832420 2.804480 2.823954 3.273570 3.175890 3.126466 5.176209 5.090118 5.145342 5.155610 5.285791 5.404803 5.543040 57.407205 57.405599 57.406552 57.402847 57.406551 57.406261 57.387723 57.388005 57.377799 57.391900 105.849726 105.844192 105.844181 105.842245 105.845498 105.844036 105.839138 9.097972899691D+02 PT7168.800S 2017-11-28T03:40:54.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O O C C C C C C C C C C H H H H H H H H H H H H -0.282037 -0.290940 -0.184986 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.84580 -18.83803 -18.83732 -18.80833 -18.80663 -18.79250 -18.79061 -10.06692 -10.06663 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-597.2900 -342.9999 5.9599 -23.7781 34.6909 0 -913.7557722 4.99E-9 5.882E-5 10.8198147,-9.2826828,-1.5371318,1.2432249,12.6777255,-0.0870442 C01 [X(C10H12O7)] -0.3589464 1.3284024 0.8173056 @ 0.000015274 0.000067957 0.000001881 0.000023104 0.000027142 -0.000009084 -0.000106107 -0.000132262 0.000190920 -0.000014003 0.000008722 0.000010203 -0.000044118 -0.000007436 0.000131922 0.000010819 0.000050093 0.000024623 0.000010874 0.000004487 -0.000065384 -0.000048612 0.000030238 -0.000021244 -0.000006577 -0.000057709 0.000047342 0.000067947 -0.000078255 -0.000106875 0.000122879 0.000216290 -0.000284272 0.000012075 -0.000020958 0.000003547 -0.000013752 -0.000006469 -0.000026795 0.000005550 -0.000111879 -0.000018306 -0.000024887 -0.000015850 0.000066582 -0.000022269 -0.000028647 0.000048094 0.000022430 0.000015859 -0.000013402 -0.000007338 -0.000005518 0.000009464 0.000004787 -0.000011743 0.000008788 -0.000000540 -0.000002009 -0.000006834 -0.000003722 0.000016176 0.000019953 0.000016788 0.000003609 0.000011820 0.000002227 0.000007696 0.000002651 0.000009273 0.000014088 -0.000006377 0.000001969 0.000021335 -0.000011760 -0.000005155 0.000012912 -0.000010573 -0.000012027 -0.000009835 -0.000000749 0.000004062 -0.000006410 0.000004427 -0.000020949 -0.000001623 -0.000000560 232.1027999999999 AuxInfo=1/0/N:16,17,12,13,14,15,10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:29OOOO1O1O1O1CCC3C3CCC3C3CCHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s4s8;s3s5s9;s8;s9;s1s6;s2s7;s14;s15;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000219359 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H12O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1027999999999 0 1 AuxInfo=1/0/N:16,17,12,13,14,15,10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:29OOOO1O1O1O1CCC3C3CCC3C3CCHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s4s8;s3s5s9;s8;s9;s1s6;s2s7;s14;s15;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28632.inp" -scrdir="/scratch/" chk=000219359-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 000219359 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 16 16 16 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 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 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000067 0.110452 0.027490 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.482506e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1327.4626793307 194 456 194 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1027999999999 AuxInfo=1/0/N:16,17,12,13,14,15,10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:29OOOO1O1O1O1CCC3C3CCC3C3CCHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s4s8;s3s5s9;s8;s9;s1s6;s2s7;s14;s15;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.714487 0.000000 2.935440 2.955900 0.000000 3.183074 3.719550 2.339483 0.000000 3.699345 3.441638 2.344949 4.612669 0.000000 2.357686 4.598056 5.067240 5.122033 5.282989 0.000000 5.316023 2.346948 3.982112 5.592930 3.144873 6.153145 0.000000 1.504896 2.364177 2.425371 2.523153 3.550526 2.942170 4.325897 0.000000 2.484327 1.506141 2.419997 3.584493 2.538307 3.545421 2.873680 1.568229 0.000000 2.343678 2.820538 1.437952 1.228015 3.497754 4.362931 4.596373 1.558011 2.414463 0.000000 2.855051 2.482561 1.454628 3.523663 1.224785 4.568979 3.012276 2.407366 1.557955 2.356504 0.000000 2.550316 2.818142 3.750598 3.006564 4.988958 2.960894 5.084610 1.524126 2.655051 2.565337 3.827834 0.000000 3.072691 2.515824 3.783387 5.010722 3.041951 3.192020 3.117966 2.662993 1.520253 3.842155 2.585289 3.437260 0.000000 1.420188 4.605485 4.322758 4.453860 4.681011 1.244368 6.137865 2.563805 3.357737 3.707002 3.999372 3.059466 3.347922 0.000000 4.967705 1.422318 3.719144 4.854199 3.633759 5.791261 1.242767 3.725916 2.538596 3.987004 3.061746 4.217752 3.136552 5.837538 0.000000 2.379749 5.951723 5.077836 5.235490 5.336586 2.470657 7.318486 3.822032 4.605281 4.620634 4.872250 4.432568 4.575724 1.511211 7.139555 0.000000 6.093583 2.389051 4.748628 5.395884 5.052237 6.823608 2.473346 4.692292 3.820057 4.804878 4.407046 4.802785 4.472266 6.967003 1.510276 8.337363 0.000000 2.912964 3.186674 4.558771 4.085046 5.386458 2.399156 5.270673 2.181606 2.940214 3.526352 4.331553 1.098482 3.215881 2.939340 4.481062 4.398135 5.095497 0.000000 2.738240 3.824049 4.184800 2.878236 5.695581 3.208093 6.107280 2.156900 3.577194 2.821376 4.531491 1.103271 4.393010 3.153693 5.232046 4.302681 5.745107 1.794051 0.000000 3.472612 2.485134 3.897489 3.037444 5.265028 3.989566 4.821032 2.152276 2.922446 2.762900 4.072253 1.101160 3.858726 4.130240 3.771007 5.505866 4.045026 1.797347 1.784691 0.000000 2.772487 3.467692 4.019457 5.295596 3.087381 2.783120 4.008242 2.940190 2.166447 4.123574 2.836746 3.858325 1.101806 2.783747 4.154784 3.782671 5.536140 3.605722 4.642419 4.511016 0.000000 3.462472 2.759229 4.565166 5.384254 4.120389 2.901039 3.667603 2.939726 2.167395 4.326695 3.534736 3.202562 1.101533 3.449992 3.452425 4.813809 4.543468 2.667243 4.184559 3.601601 1.785101 0.000000 4.050749 2.798678 4.194283 5.730534 2.936539 4.240229 2.481590 3.582315 2.155901 4.539561 2.830138 4.394675 1.100810 4.385642 2.886062 5.510593 4.276434 4.199916 5.397971 4.646365 1.780817 1.805294 0.000000 2.693942 6.383651 5.243240 4.993444 5.905434 3.134483 7.942495 4.086404 5.142528 4.629337 5.337137 4.570100 5.371314 2.152298 7.652503 1.104298 8.757596 4.700926 4.181758 5.619388 4.693096 5.592402 6.347471 0.000000 2.575711 6.041208 4.804586 5.367078 4.779959 3.217539 7.126617 4.057985 4.598159 4.658378 4.535699 4.982556 4.576689 2.159799 7.107842 1.102891 8.408168 5.052230 4.971480 5.993070 3.684751 5.043762 5.373092 1.775674 0.000000 3.329417 6.699546 6.100125 6.260219 6.155417 2.635264 7.998878 4.678780 5.361418 5.632592 5.760086 5.113470 5.067854 2.146432 7.856193 1.099284 9.056579 4.869447 4.992571 6.208431 4.201419 5.162894 5.973542 1.800158 1.807161 0.000000 6.160656 2.673166 4.507368 4.881902 5.251061 7.162540 3.155198 4.719554 4.112271 4.506388 4.510671 4.816578 5.063490 7.176578 2.153414 8.497404 1.104099 5.318081 5.621214 3.955746 6.069335 5.207047 5.002837 8.789817 8.568132 9.302670 0.000000 6.199140 2.620736 5.326208 5.651994 5.730011 6.596421 3.202795 4.764303 4.063928 5.113616 4.972340 4.541771 4.563463 6.913821 2.159378 8.361267 1.103199 4.678932 5.480256 3.717433 5.654126 4.365978 4.498774 8.777574 8.568072 9.001868 1.778732 0.000000 7.033970 3.338220 5.537717 6.387519 5.538630 7.732901 2.636626 5.687025 4.659231 5.772374 5.095479 5.871725 5.143829 7.892049 2.143610 9.241047 1.099217 6.107908 6.833450 5.137222 6.201204 5.253550 4.734821 9.715760 9.246086 9.939736 1.799944 1.804332 0.000000 C10H12O7 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 0 232.1027999999999 AuxInfo=1/0/N:16,17,12,13,14,15,10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:29OOOO1O1O1O1CCC3C3CCC3C3CCHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s4s8;s3s5s9;s8;s9;s1s6;s2s7;s14;s15;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7247919 0.3486682 0.3345358 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= 8001 NPrTT= 41434 LenC2= 7355 LenP2D= 24547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.08D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -913.213444361571 -913.300528445113 -0.087084083542 -913.423010843334 -0.122482398222 -912.461152630104 0.961858213231 -913.701726546811 -1.240573916707 -913.747995233680 -0.046268686869 -913.754907142207 -0.006911908527 -913.755628225793 -0.000721083586 -913.755661482061 -0.000033256269 -913.755678397424 -0.000016915363 -913.755734265452 -0.000055868028 -913.755728133364 0.000006132088 -913.755734853423 -0.000006720059 -913.755734987390 -0.000000133967 -913.755735042702 -0.000000055312 -913.755735046175 -0.000000003472 -913.755735046557 -0.000000000382 -913.755735046609 -0.000000000051 -913.755735046579 0.000000000030 -913.755735047 19 9.097974581782e+02 -4.795684511285e+03 1.644668638730e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614113. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.24D-15 1.11D-09 XBig12= 1.81D+02 4.81D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.24D-15 1.11D-09 XBig12= 1.02D+02 2.22D+00. 87 vectors produced by pass 2 Test12= 9.24D-15 1.11D-09 XBig12= 3.19D-01 6.08D-02. 87 vectors produced by pass 3 Test12= 9.24D-15 1.11D-09 XBig12= 1.71D-04 1.03D-03. 62 vectors produced by pass 4 Test12= 9.24D-15 1.11D-09 XBig12= 3.03D-08 1.25D-05. 9 vectors produced by pass 5 Test12= 9.24D-15 1.11D-09 XBig12= 2.72D-12 1.20D-07. 2 vectors produced by pass 6 Test12= 9.24D-15 1.11D-09 XBig12= 9.76D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 421 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.206 0.382 121.509 -1.030 -9.548 116.528 202.676 -9.595 243.974 13.957 -33.152 233.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1834.800S 2017-11-28T03:48:48.000+01:00 -18.84580 -18.83802 -18.83733 -18.80833 -18.80663 -18.79250 -18.79061 -10.06692 -10.06663 -10.06262 -10.05982 -10.02691 -10.02684 -9.92897 -9.92840 -9.91547 -9.91488 -1.06310 -1.03369 -1.03265 -1.01547 -0.97723 -0.96541 -0.96205 -0.79249 -0.73103 -0.70083 -0.69936 -0.65493 -0.63411 -0.60083 -0.56027 -0.53502 -0.51488 -0.46765 -0.46272 -0.45986 -0.44978 -0.43694 -0.43235 -0.42977 -0.42444 -0.41410 -0.41363 -0.40179 -0.39845 -0.38628 -0.38547 -0.38042 -0.37829 -0.36385 -0.36045 -0.35723 -0.35241 -0.34782 -0.33813 -0.32879 -0.30572 -0.30018 -0.29384 -0.27410 -0.26023 -0.25093 -0.25019 -0.10848 -0.09480 -0.07652 -0.07231 0.02151 0.03481 0.05390 0.07546 0.07821 0.07879 0.08581 0.10261 0.10732 0.11247 0.11634 0.11959 0.13353 0.13689 0.14238 0.15055 0.15147 0.15698 0.16008 0.16778 0.17032 0.18363 0.18610 0.18819 0.20158 0.21537 0.22033 0.22592 0.23262 0.23995 0.24806 0.24958 0.25927 0.26579 0.27757 0.28098 0.29189 0.30941 0.31771 0.33872 0.34965 0.35544 0.36397 0.37763 0.38504 0.40274 0.41262 0.41567 0.44351 0.45417 0.47025 0.47760 0.48409 0.48924 0.49472 0.52054 0.54185 0.55555 0.57193 0.59275 0.60802 0.62657 0.63581 0.67410 0.68078 0.68980 0.71459 0.73592 0.74801 0.77709 0.81659 0.82267 0.82816 0.84115 0.84790 0.85693 0.86967 0.88845 0.89321 0.90027 0.91950 0.93589 0.95629 0.96835 0.98827 1.03261 1.04407 1.05239 1.06963 1.07247 1.09755 1.11472 1.12413 1.13091 1.15246 1.17179 1.19487 1.21778 1.24722 1.30790 1.32163 1.33127 1.62391 1.62819 1.65164 1.66183 1.72205 1.75098 1.79167 22.33047 22.34043 22.36247 22.43704 22.51087 22.57427 22.58989 22.59116 22.61357 22.63240 41.46838 41.48553 41.49576 41.50324 41.51689 41.52796 41.53649 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O O C C C C C C C C C C H H H H H H H H H H H H -0.284976 -0.292602 -0.186872 -0.140038 -0.108237 -0.229726 -0.208277 0.117790 0.190828 0.215774 0.205710 -0.737557 -0.728378 0.305249 0.310843 -0.744516 -0.751835 0.265846 0.245732 0.256218 0.243058 0.242025 0.281884 0.258331 0.259128 0.249031 0.259646 0.251744 0.254178 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 O O O O C C C C C C C C C C -0.284976 -0.292602 -0.186872 -0.140038 -0.108237 -0.229726 -0.208277 0.117790 0.190828 0.215774 0.205710 0.030239 0.038588 0.305249 0.310843 0.021974 0.013733 0.00000 -4.44484326e-01 -4.32207696e-01 -1.47541683e+00 1.44206131e+02 3.82134345e-01 1.21508855e+02 -1.02960827e+00 -9.54817348e+00 1.16528019e+02 -26.9711 -11.5250 -5.7806 0.0002 0.0009 0.0009 7.5105 30.8488 54.5246 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.6404 30.7769 54.5149 56.8109 74.5241 80.8217 97.7870 103.3030 141.3431 146.2298 157.0550 171.6839 203.5679 225.1175 233.7343 256.9249 269.5326 291.9696 310.7545 330.1610 378.1605 411.0583 477.0554 519.9836 554.1005 559.0268 562.4780 591.5123 610.2463 627.9277 652.6382 674.7024 713.6607 760.1718 806.8457 813.6601 861.5401 868.8072 893.6915 916.2047 984.6574 986.4188 1041.1322 1041.4580 1061.5220 1080.8274 1099.7588 1121.5446 1138.3902 1168.0209 1180.8965 1246.5989 1263.3724 1384.1143 1385.5857 1392.5375 1397.2786 1449.0243 1450.3641 1451.6144 1451.8990 1452.4287 1459.8694 1468.6491 1473.9233 1670.8492 1678.0349 1716.6826 1788.5206 3009.7135 3010.1984 3020.1737 3021.7846 3098.4913 3099.0690 3116.1890 3119.1350 3130.5415 3145.8034 3145.9618 3146.1948 1.1348 7.5087 1.9857 3.5139 2.7649 2.0957 3.9388 4.3314 5.7200 1.6737 1.6881 1.7709 4.9890 5.5918 4.4076 3.5998 2.7764 4.3093 4.2790 3.6802 5.9139 3.5615 4.8174 4.9205 3.2528 5.1144 4.1218 7.2214 5.2072 5.3942 7.2442 6.1521 7.1475 5.6026 4.2073 4.9433 3.8808 3.3621 4.6615 3.8353 2.0853 1.9962 1.6545 1.6617 4.3491 2.1186 2.5365 2.1780 2.7257 3.2528 3.5306 5.0152 5.7189 1.2284 1.2255 1.2160 1.2109 1.0569 1.0482 1.0560 1.0471 1.0538 1.0515 1.0509 1.0485 9.8137 9.8402 12.7974 12.7431 1.0368 1.0368 1.0360 1.0368 1.0972 1.0969 1.0985 1.0986 1.1017 1.1012 1.1015 1.1007 0.0005 0.0042 0.0035 0.0067 0.0090 0.0081 0.0222 0.0272 0.0673 0.0211 0.0245 0.0308 0.1218 0.1670 0.1419 0.1400 0.1188 0.2164 0.2435 0.2364 0.4983 0.3546 0.6460 0.7839 0.5884 0.9417 0.7683 1.4887 1.1425 1.2531 1.8180 1.6501 2.1448 1.9075 1.6138 1.9282 1.6972 1.4952 2.1936 1.8968 1.1912 1.1444 1.0567 1.0619 2.8874 1.4582 1.8075 1.6141 2.0812 2.6146 2.9008 4.5919 5.3780 1.3866 1.3862 1.3893 1.3929 1.3074 1.2991 1.3111 1.3005 1.3098 1.3204 1.3355 1.3420 16.1420 16.3250 22.2203 24.0166 5.5334 5.5354 5.5675 5.5782 6.2066 6.2067 6.2850 6.2973 6.3616 6.4207 6.4229 6.4193 2.1059 0.2222 4.8641 2.3619 0.3453 1.8291 4.1572 0.7149 1.3741 0.3121 0.3645 0.2090 3.0129 9.8898 4.5599 1.1700 1.6979 5.0656 1.9654 1.3969 11.2677 11.2352 1.0911 30.4771 6.7850 2.9659 8.9741 2.0689 1.8441 14.0652 1.2348 20.9111 6.3602 19.1724 41.5874 75.0207 194.3905 134.6846 11.6917 110.0121 153.8146 34.5276 12.0913 4.0396 133.2155 266.3990 7.9318 69.9276 25.5050 429.1783 52.8168 18.6749 4.1899 52.2011 45.0714 53.0762 27.6854 29.4861 18.4352 22.4993 24.1018 19.6895 9.0649 21.5189 9.3946 184.1236 75.6469 509.8245 47.2873 0.5647 0.3419 4.1832 3.9606 4.1460 3.2818 6.2403 10.5141 1.7287 8.1560 2.7583 5.2170 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 -0.02 0.02 0.02 0.00 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