Gaussian 09 GINC-KIMIK2124 CBGUSER 000027253 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 120.107 0 1 AuxInfo=1/0/N:10,9,8,5,7,3,2,1,6,4/CRV:3.3,5.3,9.3,10.3/rA:26CCCC3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s2;s5s6;s4;s6;s8;s1;s1;s2;s2;s3;s3;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11799.inp" -scrdir="/scratch/" chk=000027253.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000027253 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 3 3 3 3 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 2 4 11 12 6 13 14 4 5 15 16 8 7 17 18 7 9 19 10 20 21 22 23 24 25 26 1.5328 1.5067 1.0977 1.0982 1.5144 1.0973 1.0985 1.5065 1.5307 1.0978 1.0954 1.343 1.5039 1.0966 1.0983 1.3465 1.5073 1.0895 1.4889 1.087 1.095 1.0951 1.095 1.0958 1.094 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 11 1 1 1 6 6 13 4 4 4 5 5 15 1 1 3 3 3 3 7 7 17 2 2 7 5 5 6 4 4 10 6 6 6 21 21 22 8 8 8 24 24 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 3 8 8 7 17 18 17 18 18 7 9 9 6 19 19 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 114.0895 109.9536 107.6559 109.1877 109.5722 106.0674 115.9343 110.9259 106.2211 109.2759 107.7285 106.2246 113.9195 109.086 111.3453 109.9695 105.8865 106.3404 118.2371 120.9135 120.8494 115.5357 111.3467 107.0319 109.5139 106.6447 106.2155 125.7127 114.3531 119.929 128.4381 113.6474 117.8752 123.8423 119.6692 116.479 110.3305 112.4961 110.1088 107.6417 108.5847 107.5475 109.146 112.9518 110.7824 106.2233 107.5433 109.95 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 11 11 11 12 12 12 2 2 11 11 12 12 1 1 13 13 14 14 5 5 15 15 16 16 4 4 4 15 15 15 16 16 16 1 1 3 3 3 3 17 17 18 18 2 2 9 9 2 2 2 7 7 7 4 4 4 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 6 6 6 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 6 13 14 6 13 14 6 13 14 3 8 3 8 3 8 7 9 7 9 7 9 1 8 1 8 1 8 7 17 18 7 17 18 7 17 18 10 20 10 20 6 19 6 19 6 19 5 19 5 19 21 22 23 21 22 23 24 25 26 24 25 26 76.4808 -48.8968 -163.907 -46.5666 -171.9441 73.0456 -161.6892 72.9332 -42.077 -42.3163 137.7194 81.1463 -98.818 -163.0847 16.951 -28.8011 150.3581 97.4139 -83.4269 -147.5899 31.5693 -40.156 139.8083 83.1294 -96.9063 -159.8153 20.149 75.7925 -49.9524 -165.6294 -47.0111 -172.756 71.567 -161.508 72.7471 -42.9299 179.9625 1.1192 -0.0008 -178.8441 -29.6274 148.0159 97.05 -85.3067 -148.4197 29.2236 -5.4982 176.944 175.3856 -2.1722 -61.7896 177.9944 58.0516 117.4227 -2.7933 -122.7361 158.8275 40.9106 -82.9407 -22.2954 -140.2123 95.9365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4135 LenP2D= 14638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.27D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00071 0.00396 0.00581 0.00696 0.01134 0.01362 0.01406 0.01691 0.01847 0.02960 0.03135 0.03792 0.04115 0.04879 0.05332 0.05418 0.05818 0.05865 0.06760 0.06982 0.07192 0.07344 0.08915 0.09389 0.09667 0.09857 0.09970 0.10078 0.12017 0.12963 0.15660 0.15917 0.16000 0.16006 0.16023 0.16053 0.16166 0.16263 0.16804 0.20200 0.21015 0.22911 0.23629 0.24939 0.27592 0.28226 0.29094 0.30246 0.31034 0.31657 0.32815 0.33398 0.33798 0.33846 0.33892 0.33915 0.34003 0.34024 0.34081 0.34172 0.34195 0.34231 0.34315 0.34377 0.34722 0.34783 0.34944 0.35262 0.39588 0.54159 0.61325 RFO step: Lambda=-1.43981970D-09. 1 2 0.00021150 0.00000002 0.00000003 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.93495 2.88019 2.09768 2.09192 2.88822 2.09981 2.09735 2.88286 2.93629 2.09882 2.09008 2.57950 2.88144 2.09904 2.09361 2.57762 2.87541 2.08075 2.86181 2.08208 2.09514 2.08624 2.09541 2.09488 2.08462 2.09323 2.00281 1.87501 1.90410 1.91903 1.89895 1.85856 2.02617 1.91355 1.88625 1.91784 1.87263 1.83728 2.00366 1.91073 1.91729 1.87531 1.89849 1.85196 2.02936 2.09426 2.15954 2.01560 1.91217 1.88363 1.93142 1.87156 1.84016 2.18371 1.99474 2.10470 2.24055 2.00321 2.03893 2.23575 2.04614 2.00125 1.94087 1.95453 1.93568 1.88773 1.85798 1.88324 1.93520 1.97079 1.93459 1.87448 1.85987 1.88421 1.35610 -0.82955 -2.82343 -0.78346 -2.96912 1.32019 -2.79155 1.30598 -0.68790 -0.86071 2.27420 1.25494 -1.89334 -2.99902 0.13589 -0.44089 2.69141 1.74258 -1.40831 -2.55184 0.58045 -0.58738 2.56117 1.52298 -1.61165 -2.73314 0.41541 1.32993 -0.86474 -2.85990 -0.79976 -2.99442 1.29360 -2.79745 1.29107 -0.70409 3.13707 -0.01608 -0.01173 3.11830 -0.59565 2.51091 1.58912 -1.58751 -2.69560 0.41096 -0.07691 3.10032 3.07452 -0.03142 -1.07678 3.09211 0.98719 2.05598 -0.05832 -2.16323 2.00694 -0.09759 -2.21424 -1.12335 3.05531 0.93866 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00002 0.00004 0.00004 0.00003 0.00003 0.00004 0.00003 0.00019 0.00023 0.00019 0.00023 0.00017 0.00021 -0.00014 -0.00015 -0.00016 -0.00017 -0.00014 -0.00015 -0.00019 -0.00023 -0.00020 -0.00024 -0.00021 -0.00025 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00008 -0.00002 -0.00003 0.00015 0.00016 0.00016 0.00017 0.00016 0.00016 0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00006 -0.00008 -0.00005 -0.00005 -0.00007 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00000 0.00001 0.00002 -0.00004 -0.00003 0.00000 0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00004 0.00006 0.00005 0.00006 0.00008 0.00005 0.00006 0.00008 -0.00006 -0.00004 -0.00009 -0.00007 -0.00008 -0.00007 -0.00002 -0.00006 -0.00002 -0.00006 -0.00004 -0.00007 0.00008 0.00007 0.00013 0.00011 0.00010 0.00009 -0.00007 -0.00005 -0.00004 -0.00010 -0.00008 -0.00007 -0.00006 -0.00005 -0.00003 -0.00001 0.00002 0.00001 0.00004 0.00002 0.00009 0.00000 0.00007 -0.00001 0.00006 0.00001 -0.00006 0.00005 -0.00002 -0.00012 -0.00011 -0.00012 -0.00015 -0.00014 -0.00015 -0.00013 -0.00013 -0.00013 -0.00016 -0.00016 -0.00015 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00004 0.00000 0.00001 0.00001 -0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00005 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00005 0.00007 0.00008 0.00009 0.00010 0.00012 0.00008 0.00010 0.00011 0.00013 0.00019 0.00010 0.00016 0.00009 0.00014 -0.00016 -0.00021 -0.00018 -0.00023 -0.00017 -0.00022 -0.00011 -0.00017 -0.00007 -0.00013 -0.00011 -0.00016 -0.00008 -0.00006 -0.00005 -0.00011 -0.00010 -0.00008 -0.00006 -0.00004 -0.00003 -0.00008 -0.00006 -0.00002 0.00000 0.00017 0.00025 0.00016 0.00024 0.00014 0.00022 0.00001 -0.00007 0.00006 -0.00002 -0.00017 -0.00015 -0.00018 -0.00021 -0.00019 -0.00023 -0.00020 -0.00021 -0.00018 -0.00021 -0.00022 -0.00020 2.93492 2.88020 2.09768 2.09193 2.88824 2.09980 2.09736 2.88283 2.93628 2.09881 2.09009 2.57950 2.88142 2.09904 2.09362 2.57761 2.87541 2.08075 2.86181 2.08207 2.09514 2.08624 2.09541 2.09487 2.08463 2.09324 2.00282 1.87499 1.90413 1.91900 1.89895 1.85856 2.02616 1.91355 1.88625 1.91783 1.87266 1.83728 2.00370 1.91073 1.91730 1.87532 1.89845 1.85192 2.02936 2.09427 2.15953 2.01564 1.91215 1.88363 1.93139 1.87156 1.84016 2.18371 1.99474 2.10470 2.24056 2.00321 2.03893 2.23574 2.04614 2.00125 1.94084 1.95454 1.93569 1.88773 1.85798 1.88326 1.93522 1.97080 1.93459 1.87447 1.85987 1.88419 1.35615 -0.82948 -2.82335 -0.78338 -2.96901 1.32030 -2.79147 1.30608 -0.68779 -0.86057 2.27439 1.25504 -1.89319 -2.99894 0.13603 -0.44105 2.69120 1.74239 -1.40854 -2.55202 0.58023 -0.58749 2.56101 1.52291 -1.61178 -2.73325 0.41525 1.32985 -0.86480 -2.85995 -0.79987 -2.99452 1.29352 -2.79750 1.29103 -0.70412 3.13699 -0.01614 -0.01175 3.11831 -0.59548 2.51116 1.58928 -1.58727 -2.69545 0.41118 -0.07690 3.10026 3.07458 -0.03145 -1.07695 3.09196 0.98701 2.05577 -0.05851 -2.16346 2.00674 -0.09780 -2.21442 -1.12357 3.05508 0.93846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000814 0.000211 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.084998e-09 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 1 1 1 1 2 2 2 3 3 3 3 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 2 4 11 12 6 13 14 4 5 15 16 8 7 17 18 7 9 19 10 20 21 22 23 24 25 26 1.5531 1.5241 1.11 1.107 1.5284 1.1112 1.1099 1.5255 1.5538 1.1106 1.106 1.365 1.5248 1.1108 1.1079 1.364 1.5216 1.1011 1.5144 1.1018 1.1087 1.104 1.1088 1.1086 1.1031 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 11 1 1 1 6 6 13 4 4 4 5 5 15 1 1 3 3 3 3 7 7 17 2 2 7 5 5 6 4 4 10 6 6 6 21 21 22 8 8 8 24 24 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 3 8 8 7 17 18 17 18 18 7 9 9 6 19 19 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 114.7523 107.4303 109.0967 109.9521 108.8018 106.4874 116.0908 109.6385 108.0741 109.884 107.2939 105.2684 114.8013 109.4766 109.8524 107.4474 108.7752 106.1094 116.2738 119.9925 123.7325 115.4851 109.5592 107.9243 110.6623 107.2325 105.4335 125.1176 114.29 120.5903 128.3742 114.7757 116.822 128.0988 117.2352 114.6631 111.2039 111.9864 110.9065 108.1587 106.4543 107.9017 110.8787 112.9179 110.8441 107.3999 106.5627 107.9573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 11 11 11 12 12 12 2 2 11 11 12 12 1 1 13 13 14 14 5 5 15 15 16 16 4 4 4 15 15 15 16 16 16 1 1 3 3 3 3 17 17 18 18 2 2 9 9 2 2 2 7 7 7 4 4 4 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 6 6 6 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 6 13 14 6 13 14 6 13 14 3 8 3 8 3 8 7 9 7 9 7 9 1 8 1 8 1 8 7 17 18 7 17 18 7 17 18 10 20 10 20 6 19 6 19 6 19 5 19 5 19 21 22 23 21 22 23 24 25 26 24 25 77.6988 -47.5299 -161.7708 -44.8892 -170.1179 75.6412 -159.9441 74.8272 -39.4136 -49.3148 130.3021 71.9026 -108.4805 -171.8313 7.7856 -25.2611 154.2062 99.8424 -80.6903 -146.2099 33.2575 -33.6546 146.7443 87.2603 -92.3407 -156.5974 23.8015 76.1991 -49.5459 -163.8602 -45.8228 -171.5679 74.1178 -160.2818 73.9731 -40.3411 179.7408 -0.9212 -0.6723 178.6657 -34.1282 143.8644 91.0498 -90.9576 -154.4465 23.5462 -4.4068 177.6355 176.1572 -1.8005 -61.6949 177.1648 56.562 117.7989 -3.3414 -123.9442 114.989 -5.5916 -126.8666 -64.3633 175.0561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.107 AuxInfo=1/0/N:10,9,8,5,7,3,2,1,6,4/CRV:3.3,5.3,9.3,10.3/rA:26CCCC3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s2;s5s6;s4;s6;s8;s1;s1;s2;s2;s3;s3;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.532813 0.000000 2.585999 3.011216 0.000000 1.506667 2.550454 1.506506 0.000000 2.991023 3.168008 1.530721 2.546105 0.000000 2.583279 1.514403 3.081055 3.281374 2.567669 0.000000 3.046247 2.547005 2.567046 3.256368 1.503945 1.346538 0.000000 2.480510 3.692818 2.479585 1.343039 3.698805 4.601835 4.580912 0.000000 3.866717 2.539279 4.540123 4.742647 3.919706 1.507304 2.471926 6.035137 0.000000 3.883016 4.957968 2.945289 2.499580 4.277253 5.681415 5.425247 1.488916 7.145318 0.000000 1.097724 2.168622 3.011691 2.135931 2.945588 2.755124 3.000169 3.051098 3.975729 4.396539 0.000000 1.098216 2.139327 3.486316 2.141195 4.069867 3.470999 4.110057 2.587328 4.566074 4.069783 1.754533 0.000000 2.180573 1.097257 3.096866 2.745671 3.613676 2.143477 3.106440 3.731526 2.978871 4.848615 3.081567 2.571698 0.000000 2.120582 1.098476 4.081898 3.437641 4.137454 2.124426 3.341312 4.440501 2.575893 5.808758 2.538788 2.299988 1.756177 0.000000 3.025941 2.982535 1.097771 2.134526 2.167020 3.039893 2.742137 3.035963 4.339350 3.409160 3.684208 3.845784 2.710854 4.071672 0.000000 3.492760 4.092074 1.095425 2.161218 2.112119 4.132734 3.436325 2.624882 5.575594 2.516005 3.826012 4.293759 4.125526 5.151404 1.755478 0.000000 3.078992 3.612282 2.183472 2.754047 1.096559 3.126973 2.136832 3.758640 4.449544 4.386310 2.672588 4.096116 4.266700 4.444540 3.083900 2.546875 0.000000 4.065693 4.133299 2.129337 3.445038 1.098251 3.341088 2.101005 4.464394 4.512084 4.743267 4.034315 5.134732 4.446570 5.119539 2.538304 2.285785 1.755335 0.000000 4.103524 3.508856 3.465055 4.309958 2.182541 2.090974 1.089547 5.615385 2.630811 6.367521 3.936918 5.156362 4.040040 4.170358 3.579225 4.183507 2.686826 2.314685 0.000000 2.677953 3.997830 3.471196 2.104905 4.566042 5.122728 5.293364 1.087012 6.471591 2.200391 3.194637 2.336010 4.085996 4.515270 3.991455 3.699552 4.505985 5.423054 6.353844 0.000000 4.015857 2.815981 5.206118 5.152178 4.564998 2.148937 3.173527 6.391886 1.095016 7.633186 3.962913 4.552945 3.446909 2.441324 5.144214 6.262561 4.887428 5.272553 3.353493 6.671846 0.000000 4.707188 3.496218 4.977837 5.432081 4.100187 2.175835 2.603296 6.763440 1.095071 7.768237 4.693665 5.510339 3.921385 3.639266 4.786363 5.924069 4.627284 4.465782 2.289710 7.295550 1.767785 0.000000 4.283339 2.784021 4.899771 5.089883 4.550264 2.146158 3.201269 6.314395 1.095035 7.384188 4.630055 4.858142 2.828389 2.766701 4.467914 5.938706 5.229288 5.095160 3.422043 6.736858 1.778334 1.766736 0.000000 4.579661 5.673992 3.975297 3.348111 5.344857 6.561976 6.427910 2.118425 7.989031 1.095753 5.150453 4.529506 5.476583 6.428853 4.322119 3.589125 5.440550 5.831476 7.401408 2.365836 8.431486 8.681633 8.154884 0.000000 4.229269 5.020147 2.731009 2.766709 4.161497 5.603654 5.290728 2.164238 7.023833 1.093952 4.856959 4.558403 4.739972 5.967360 2.904696 2.183589 4.511081 4.450428 6.173177 3.037860 7.648175 7.581500 7.165926 1.751341 0.000000 4.349303 5.532261 3.238098 2.983414 4.308194 6.082670 5.625289 2.137641 7.584213 1.093964 4.619343 4.638154 5.586663 6.396243 3.923919 2.575882 4.206894 4.665687 6.482137 2.788631 8.053318 8.114799 7.950903 1.766376 1.791689 0.000000 2.8556593 0.7804109 0.6573141 -9.88094 -9.87623 -9.87576 -9.87381 -9.87363 -0.75738 -0.71832 -0.68848 -0.66666 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -9.89154 -9.88569 -9.88433 -9.88428 -9.88221 -9.88094 -9.87623 -9.87576 -9.87381 -9.87363 -0.75738 -0.71832 -0.68848 -0.66666 -0.61727 -0.59300 -0.55986 -0.53050 -0.45442 -0.45213 -0.42572 -0.40358 -0.38847 -0.37651 -0.36617 -0.36027 -0.35409 -0.34197 -0.33632 -0.32578 -0.32234 -0.31053 -0.29062 -0.27331 -0.26955 -0.26424 -0.19205 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0.03865 0.06390 -0.10917 0.02237 0.00952 0.00818 0.01999 -0.07277 -0.00002 -0.00007 -0.00005 -0.00003 -0.00006 -0.00004 -0.00001 -0.00002 -0.00040 -0.00003 0.01345 -0.03271 -0.01139 0.06882 -0.06030 -0.05360 0.03407 -0.06526 -0.03517 0.02916 -0.01966 -0.03538 -0.00565 -0.01269 0.12789 -0.20064 -0.01861 0.03987 0.02794 0.08458 0.00581 -0.03909 -0.01139 -0.00508 -0.03518 0.01542 -0.02825 0.10317 -0.06882 0.06185 0.02699 -0.00074 -0.01605 -0.00936 0.01037 -0.02130 -0.02913 -0.02636 -0.01540 -0.03108 -0.03782 -0.01515 -0.02907 0.05495 0.00994 -0.02124 -0.00996 0.08604 0.01484 0.01466 0.04773 0.00336 0.00677 -0.07924 -0.01123 -0.03077 0.01348 0.00833 -0.03961 0.01472 -0.02587 -0.01143 0.02840 -0.00441 -0.01151 -0.01139 0.03357 -0.01294 -0.02676 0.01225 -0.01170 0.05562 -0.02797 0.00599 -0.00329 -0.04958 -0.06288 0.06986 0.03709 -0.08086 0.09570 -0.06250 -0.03062 0.04630 0.01240 -0.06789 0.07764 -0.13197 0.02358 0.30349 -0.08057 0.11095 -0.07164 0.01791 0.04580 0.22562 0.51079 -0.97563 0.38304 -0.11598 0.44552 -0.08581 -0.35205 -0.13410 -0.41866 -0.14321 -0.15666 0.08104 0.20065 0.29656 -0.08119 -0.08917 0.00940 0.00888 -0.00848 -0.00511 0.00919 -0.00455 -0.00207 0.00121 -0.00071 -0.00323 0.00030 0.00060 0.00023 0.00030 0.00000 0.00054 0.00025 0.00017 0.00330 -0.00152 -0.00728 0.00077 -0.00186 0.00635 -0.00915 -0.00989 0.01501 -0.01838 -0.01423 0.00966 -0.00876 -0.03168 0.00222 -0.00666 0.07920 -0.13596 -0.01393 0.03025 0.01713 0.06079 0.01456 -0.03807 -0.01952 -0.01367 -0.02158 0.02356 -0.03513 0.11658 -0.22192 0.17274 -0.01572 0.07001 -0.70956 -0.14177 0.18512 0.01466 -0.33734 -0.50679 -0.52459 -0.50682 -0.36210 -0.34619 -0.38606 0.82107 -0.11152 -0.20933 -0.11125 1.73949 0.31947 -0.29812 0.36268 0.22717 0.05224 -0.70779 -0.01124 -0.03703 0.27959 0.24210 -0.21121 0.17206 -0.35685 0.04531 -0.03512 -0.10761 -0.12941 0.02546 0.05711 -0.14519 0.18847 0.22880 0.02424 0.00254 0.25909 0.02715 -0.13632 -0.10223 -0.23380 0.79694 0.06579 -0.15786 0.41590 -0.10847 -0.29296 -0.35381 -0.09549 -0.49613 0.17328 0.57480 -0.03422 -1.46763 0.67397 -0.53769 0.30896 0.03382 -0.00879 -0.32603 -0.66379 1.39892 -0.81209 0.35289 -0.91771 0.34067 0.53332 0.32745 0.79883 -0.34139 0.11477 0.16906 -0.00959 -0.07081 0.30335 -0.09210 -0.05586 -0.03210 0.06580 0.05780 -0.10715 0.04126 -0.00225 -0.00424 0.00029 -0.03213 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.17422 0.81415 0.72398 0.67021 0.88263 0.91010 0.90221 0.14801 0.18117 0.19095 1.17423 0.81414 0.72500 0.64397 0.88592 0.89565 0.91005 0.08934 0.18528 0.18751 1.17421 0.81414 0.72286 0.68083 0.90893 0.88929 0.90290 0.17526 0.13563 0.19683 1.17442 0.81402 0.75759 0.32718 0.93156 0.86425 0.78006 -0.16520 -0.19925 0.10750 1.17423 0.81418 0.72679 0.62104 0.87212 0.90912 0.91113 0.06235 0.17908 0.16973 1.17444 0.81408 0.75638 0.34535 0.88166 0.91054 0.77306 -0.15649 -0.11537 0.16751 1.17440 0.81407 0.74635 0.52521 0.89758 0.92058 0.78987 0.14269 0.13167 0.25869 1.17437 0.81409 0.74326 0.54083 0.91874 0.89409 0.80526 0.06945 0.22937 0.26229 1.17419 0.81427 0.72656 0.72489 0.88538 0.93362 0.92253 0.15532 0.26452 0.23193 1.17417 0.81432 0.72783 0.67999 0.90889 0.91633 0.92148 0.20095 0.19574 0.21495 0.51548 0.26286 0.51799 0.27445 0.51524 0.25819 0.51775 0.27875 0.51495 0.25998 0.52064 0.25617 0.51515 0.26193 0.51850 0.28025 0.52292 0.26605 0.52353 0.24074 0.51384 0.26592 0.51528 0.25669 0.51390 0.26408 0.51521 0.26422 0.51490 0.25080 0.51205 0.25821 0.1149 -0.0073 0.0961 0.1499 -61.4941 -59.8653 -63.6055 0.9165 0.0525 -0.3244 0.1609 1.7896 -1.9505 0.9165 0.0525 -0.3244 0.1129 -0.9099 -0.7457 1.3276 0.8133 0.0996 0.5547 0.5423 -3.5113 1.5257 -1832.4599 -495.9084 -158.0504 -32.9365 -0.2902 -21.0497 -3.2628 3.0137 4.0967 -381.5171 -346.2524 -114.7540 0.2230 1.1352 3.1227 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 0 120.107 AuxInfo=1/0/N:10,9,8,5,7,3,2,1,6,4/CRV:3.3,5.3,9.3,10.3/rA:26CCCC3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s2;s5s6;s4;s6;s8;s1;s1;s2;s2;s3;s3;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.553110 0.000000 2.590122 3.076664 0.000000 1.524129 2.591784 1.525542 0.000000 2.963447 3.191665 1.553819 2.594279 0.000000 2.614580 1.528382 3.141675 3.345082 2.601507 0.000000 3.058123 2.568074 2.603499 3.320303 1.524791 1.364016 0.000000 2.503238 3.702035 2.550155 1.365010 3.817378 4.662416 4.678493 0.000000 3.924689 2.562128 4.608379 4.812897 3.973156 1.521601 2.507633 6.087421 0.000000 3.959891 5.046853 3.147559 2.589913 4.553392 5.846992 5.653753 1.514404 7.293388 0.000000 1.110046 2.162683 2.953033 2.170209 2.819286 2.736464 2.935893 3.154679 4.007828 4.542348 0.000000 1.106998 2.182333 3.513049 2.153131 4.048819 3.517237 4.132709 2.571220 4.641369 4.080882 1.776270 0.000000 2.192457 1.111172 3.192897 2.762716 3.684485 2.173912 3.158578 3.679280 2.993103 4.876681 3.082871 2.618154 0.000000 2.171069 1.109871 4.156941 3.497480 4.160024 2.139228 3.364276 4.460960 2.599983 5.889941 2.579408 2.368111 1.765234 0.000000 3.071646 3.075448 1.110645 2.165796 2.163965 3.077961 2.729636 3.086290 4.373695 3.568144 3.658127 3.946658 2.851853 4.179694 0.000000 3.492048 4.162067 1.106023 2.167156 2.178049 4.213406 3.505499 2.698335 5.665944 2.753067 3.770490 4.301360 4.224159 5.229591 1.771585 0.000000 2.989197 3.583044 2.191750 2.777532 1.110765 3.146649 2.180379 3.879279 4.502684 4.675202 2.478204 3.983170 4.283308 4.405701 3.084451 2.606311 0.000000 4.055767 4.196501 2.168265 3.501169 1.107892 3.404958 2.133852 4.596412 4.596721 5.053730 3.904717 5.133550 4.578213 5.176304 2.566234 2.364522 1.765276 0.000000 4.133662 3.534290 3.504245 4.387812 2.223631 2.104352 1.101084 5.734623 2.655661 6.626199 3.899737 5.194359 4.089346 4.195988 3.545708 4.262629 2.787478 2.352906 0.000000 2.653119 3.919018 3.526069 2.110388 4.655160 5.114267 5.344950 1.101788 6.445518 2.213565 3.304096 2.242866 3.925402 4.438232 4.025826 3.780116 4.600438 5.533770 6.432316 0.000000 4.114151 2.855300 5.305194 5.265244 4.634758 2.182848 3.229015 6.489374 1.108701 7.815096 4.053817 4.657125 3.466846 2.469694 5.215806 6.381169 4.949941 5.359338 3.399018 6.689285 0.000000 4.764968 3.522718 5.034176 5.504644 4.153181 2.189037 2.634140 6.832297 1.103993 7.944520 4.719777 5.584818 3.942972 3.669970 4.786174 6.008790 4.706497 4.541659 2.306749 7.296938 1.791909 0.000000 4.335969 2.811658 4.979926 5.140838 4.628582 2.179209 3.260294 6.319424 1.108844 7.476218 4.664801 4.936836 2.836442 2.795406 4.524634 6.038452 5.296670 5.226991 3.471431 6.647183 1.776287 1.789108 0.000000 4.552716 5.460710 3.847446 3.276999 5.354606 6.370475 6.319965 2.172315 7.732399 1.108561 5.302027 4.545382 5.078146 6.259578 3.989773 3.534097 5.613555 5.844281 7.303122 2.606004 8.281713 8.433359 7.762936 0.000000 4.298796 5.245412 2.763904 2.788683 4.133578 5.776694 5.364138 2.193493 7.234689 1.103132 4.799497 4.673262 5.080636 6.209851 3.145201 2.054694 4.360180 4.413870 6.232175 3.136877 7.872268 7.753833 7.448365 1.782468 0.000000 4.583922 5.848021 3.971933 3.335664 5.222055 6.665378 6.417084 2.171220 8.141079 1.107692 4.999756 4.586698 5.797347 6.621053 4.553235 3.469814 5.136519 5.700540 7.376072 2.541292 8.586643 8.790753 8.401552 1.776507 1.788112 0.000000 2.7534903 0.7469120 0.6336856 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4121 LenP2D= 14544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.43D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -389.786866479958 -389.879665536087 -0.092799056129 -390.060007885076 -0.180342348989 -390.057150301691 0.002857583385 -390.063067650274 -0.005917348582 -390.063248297012 -0.000180646738 -390.063255453856 -0.000007156845 -390.063389017938 -0.000133564082 -390.063389340351 -0.000000322413 -390.063389359012 -0.000000018661 -390.063389610165 -0.000000251153 -390.063389619251 -0.000000009086 -390.063389619374 -0.000000000123 -390.063389619367 0.000000000007 -390.063389619375 -0.000000000008 -390.063389619 15 3.884606020373e+02 -1.962373871116e+03 6.549623451388e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780005. IVT= 72722 IEndB= 72722 NGot= 4160749568 MDV= 4122145816 LenX= 4122145816 LenY= 4122127951 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.51869108e-02 -2.85957288e-03 3.78083920e-02 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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002716513 0.000611788 0.003121609 0.004017718 -0.001412739 -0.005888603 -0.000864474 -0.001793556 -0.005446804 0.004727050 0.000222082 -0.000521141 0.006366923 -0.002122068 0.005278399 0.005896994 0.005947501 0.000922514 -0.002004163 -0.009057539 -0.002100319 -0.004421884 0.004459456 -0.000528265 0.000151320 -0.002795128 -0.001049711 -0.013164896 0.005272267 0.004839948 0.006092350 -0.002004120 -0.006212047 -0.004984416 0.004283741 -0.001272814 -0.003729892 0.002737144 0.007154569 0.006046203 0.005440592 0.001065782 0.005360468 -0.001548280 0.006852482 -0.007768838 0.000054628 0.001516765 -0.005445072 -0.000369349 -0.007687736 0.000272438 -0.007314655 -0.000583848 0.007278187 -0.003582517 -0.000255705 -0.000783800 0.008063846 -0.002665420 0.004149078 0.007527688 -0.003142393 0.002688471 -0.005357674 -0.000327864 0.002909600 0.005751451 0.006519531 -0.007520229 0.001409008 0.000535589 0.001717775 -0.005823638 0.003201527 -0.004270401 -0.008599930 -0.003326043 0.013164896 0.004714686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -390.071110659894 -390.071123510714 -0.000012850820 -390.071123489657 0.000000021057 -390.071123538193 -0.000000048537 -390.071123543135 -0.000000004942 -390.071123544043 -0.000000000908 -390.071123544050 -0.000000000007 -390.071123544045 0.000000000005 -390.071123544 8 3.878401330096e+02 -1.945787032722e+03 6.470212481550e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780005. IVT= 72722 IEndB= 72722 NGot= 4160749568 MDV= 4122145816 LenX= 4122145816 LenY= 4122127951 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= 8778 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 O O O O O O O O O O O O O O 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 -9.898083 -9.893363 -9.890969 -9.890767 -9.887813 -9.887121 -9.883596 -9.883225 -9.882153 -9.882146 -0.749747 -0.711816 -0.682084 -0.661600 -0.616003 -0.589962 -0.558097 -0.530250 -0.452423 -0.449041 -0.420177 -0.401598 -0.385447 -0.375245 -0.361333 -0.355944 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -9.89808 -9.89336 -9.89097 -9.89077 -9.88781 -9.88712 -9.88360 -9.88322 -9.88215 -9.88215 -0.74975 -0.71182 -0.68208 -0.66160 -0.61600 -0.58996 -0.55810 -0.53025 -0.45242 -0.44904 -0.42018 -0.40160 -0.38545 -0.37524 -0.36133 -0.35594 -0.35058 -0.34037 -0.33427 -0.32465 -0.31940 -0.31034 -0.29207 -0.27910 -0.26943 -0.26611 -0.19246 -0.19023 -0.00393 0.00090 0.08757 0.09901 0.10063 0.11842 0.12306 0.12665 0.13754 0.13986 0.14668 0.15055 0.16117 0.16532 0.16916 0.17694 0.18042 0.18927 0.19709 0.20069 0.21877 0.22159 0.22459 0.24157 0.25299 0.25570 0.26223 0.27521 0.28598 0.29518 0.31129 0.32287 0.33578 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5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.17427 0.81416 0.72204 0.69582 0.87631 0.90383 0.89065 0.14187 0.17853 0.18600 1.17428 0.81416 0.72324 0.66235 0.87623 0.88836 0.90221 0.08284 0.18760 0.18789 1.17427 0.81417 0.72233 0.67624 0.89386 0.88020 0.89789 0.17229 0.13567 0.18940 1.17448 0.81405 0.75769 0.34533 0.91400 0.85730 0.77708 -0.15354 -0.15490 0.10780 1.17428 0.81421 0.72434 0.64412 0.85825 0.90373 0.90372 0.05947 0.18097 0.16899 1.17448 0.81411 0.75656 0.36810 0.87093 0.90550 0.76655 -0.14660 -0.11384 0.17309 1.17444 0.81411 0.74624 0.53859 0.88777 0.91268 0.78419 0.13755 0.11689 0.26521 1.17442 0.81412 0.74339 0.56178 0.90129 0.88940 0.79769 0.05978 0.19722 0.26659 1.17423 0.81430 0.72442 0.73677 0.87930 0.92664 0.91420 0.15834 0.26304 0.23190 1.17422 0.81434 0.72509 0.70363 0.89610 0.91340 0.91137 0.18860 0.20554 0.20163 0.51106 0.27625 0.51447 0.28264 0.50969 0.26811 0.51287 0.28525 0.50939 0.27286 0.51524 0.28395 0.50974 0.27599 0.51432 0.28622 0.51730 0.27862 0.51719 0.27102 0.50838 0.27253 0.51147 0.26323 0.50841 0.27173 0.50725 0.26788 0.51252 0.26689 0.50845 0.26946 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 C C C C C C C C C C H H H H H H H H H H H H H H H H -0.583489 -0.499137 -0.556318 0.560714 -0.432097 0.431124 -0.377664 -0.405677 -0.823130 -0.733933 0.212689 0.202886 0.222200 0.201882 0.217747 0.200809 0.214269 0.199465 0.204081 0.211786 0.219087 0.225295 0.219858 0.224875 0.220587 0.222093 0.00000 3.52916426e-02 3.23276787e-02 6.69417631e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0897 0.0822 0.1701 0.2092 -60.6556 -59.8919 -64.2282 0.7761 -0.1938 -0.3493 0.9363 1.7000 -2.6363 0.7761 -0.1938 -0.3493 -2.5968 0.2728 -0.3512 1.7867 2.1178 2.4253 -0.1885 2.4905 -2.4131 1.3546 -1885.0597 -506.0123 -171.2791 -24.4861 1.9366 -16.0010 -4.4474 0.4998 6.2664 -396.5521 -360.0718 -118.4376 -1.7610 -0.0531 0.6523 0 -390.0711235 6.548E-9 4.682E-6 0.6961259,1.263892,-1.9600179,0.5770103,-0.144053,-0.2597173 C01 [X(C10H16)] 0.0352916 0.0323277 0.0669418 @ 0.000010388 0.000000788 0.000001404 -0.000008540 -0.000002436 -0.000007140 0.000003118 0.000012205 -0.000008995 0.000000234 -0.000005748 0.000005432 0.000003617 0.000002991 0.000012500 -0.000001328 -0.000001727 0.000002422 -0.000001553 -0.000001033 0.000003898 -0.000002412 0.000002705 -0.000007392 0.000001933 0.000001921 0.000006655 0.000000898 0.000003819 -0.000000538 0.000002620 -0.000004943 -0.000000407 -0.000002874 -0.000002177 -0.000007483 -0.000001957 0.000002559 -0.000004212 -0.000002777 0.000005476 -0.000002934 -0.000004326 0.000000688 0.000001728 0.000000284 -0.000004633 0.000003477 0.000003908 -0.000002988 0.000003980 0.000002589 -0.000001015 0.000007978 0.000003353 0.000002162 0.000005151 0.000000518 -0.000005413 -0.000007104 -0.000002329 0.000002389 0.000000182 -0.000000361 0.000004916 0.000005962 -0.000002926 0.000007706 0.000000930 -0.000001129 -0.000003996 -0.000007522 -0.000000009 -0.000006783 -0.000001526 -0.000000938 -0.000007435 -0.000006449 120.107 AuxInfo=1/0/N:10,9,8,5,7,3,2,1,6,4/CRV:3.3,5.3,9.3,10.3/rA:26CCCC3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s2;s5s6;s4;s6;s8;s1;s1;s2;s2;s3;s3;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000027253 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:10,9,8,5,7,3,2,1,6,4/CRV:3.3,5.3,9.3,10.3/rA:26CCCC3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s2;s5s6;s4;s6;s8;s1;s1;s2;s2;s3;s3;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19246.inp" -scrdir="/scratch/" chk=000027253-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 000027253 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000097 0.000026 0.053584 0.020862 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.523624e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 520.8545066361 132 304 132 38 38 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 26 26 26 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 0 120.107 AuxInfo=1/0/N:10,9,8,5,7,3,2,1,6,4/CRV:3.3,5.3,9.3,10.3/rA:26CCCC3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s2;s5s6;s4;s6;s8;s1;s1;s2;s2;s3;s3;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.553110 0.000000 2.590122 3.076664 0.000000 1.524129 2.591784 1.525542 0.000000 2.963447 3.191666 1.553820 2.594280 0.000000 2.614579 1.528382 3.141674 3.345082 2.601506 0.000000 3.058123 2.568075 2.603498 3.320303 1.524791 1.364016 0.000000 2.503238 3.702036 2.550155 1.365010 3.817378 4.662416 4.678493 0.000000 3.924689 2.562129 4.608380 4.812897 3.973156 1.521602 2.507633 6.087421 0.000000 3.959891 5.046853 3.147558 2.589913 4.553393 5.846992 5.653753 1.514404 7.293388 0.000000 1.110045 2.162683 2.953034 2.170209 2.819287 2.736464 2.935893 3.154679 4.007828 4.542348 0.000000 1.106999 2.182332 3.513049 2.153131 4.048819 3.517237 4.132709 2.571220 4.641369 4.080883 1.776270 0.000000 2.192458 1.111173 3.192897 2.762717 3.684486 2.173912 3.158579 3.679281 2.993103 4.876682 3.082872 2.618154 0.000000 2.171069 1.109871 4.156940 3.497480 4.160024 2.139228 3.364276 4.460960 2.599983 5.889941 2.579407 2.368110 1.765234 0.000000 3.071646 3.075448 1.110646 2.165797 2.163966 3.077961 2.729636 3.086290 4.373696 3.568145 3.658127 3.946659 2.851854 4.179694 0.000000 3.492047 4.162067 1.106023 2.167156 2.178050 4.213406 3.505499 2.698334 5.665945 2.753066 3.770490 4.301360 4.224159 5.229591 1.771585 0.000000 2.989197 3.583045 2.191750 2.777533 1.110764 3.146649 2.180379 3.879279 4.502685 4.675202 2.478204 3.983170 4.283309 4.405701 3.084451 2.606310 0.000000 4.055767 4.196502 2.168266 3.501170 1.107892 3.404957 2.133852 4.596413 4.596721 5.053730 3.904718 5.133551 4.578214 5.176304 2.566234 2.364523 1.765276 0.000000 4.133662 3.534291 3.504246 4.387813 2.223631 2.104352 1.101084 5.734624 2.655662 6.626200 3.899738 5.194360 4.089347 4.195988 3.545708 4.262630 2.787478 2.352906 0.000000 2.653118 3.919017 3.526068 2.110387 4.655159 5.114267 5.344949 1.101787 6.445518 2.213565 3.304095 2.242866 3.925402 4.438231 4.025827 3.780115 4.600437 5.533770 6.432316 0.000000 4.114151 2.855300 5.305193 5.265244 4.634758 2.182848 3.229015 6.489374 1.108700 7.815095 4.053817 4.657124 3.466846 2.469694 5.215806 6.381169 4.949941 5.359338 3.399018 6.689284 0.000000 4.764968 3.522718 5.034177 5.504645 4.153181 2.189038 2.634141 6.832298 1.103993 7.944520 4.719778 5.584818 3.942972 3.669971 4.786174 6.008790 4.706498 4.541660 2.306750 7.296938 1.791909 0.000000 4.335969 2.811658 4.979926 5.140838 4.628582 2.179209 3.260294 6.319425 1.108844 7.476218 4.664801 4.936835 2.836442 2.795407 4.524634 6.038452 5.296670 5.226991 3.471432 6.647183 1.776287 1.789108 0.000000 4.552716 5.460709 3.847445 3.276999 5.354606 6.370474 6.319964 2.172315 7.732400 1.108560 5.302027 4.545382 5.078147 6.259577 3.989774 3.534096 5.613554 5.844281 7.303122 2.606005 8.281712 8.433359 7.762936 0.000000 4.298795 5.245412 2.763903 2.788682 4.133578 5.776693 5.364137 2.193492 7.234689 1.103131 4.799497 4.673262 5.080636 6.209850 3.145200 2.054693 4.360179 4.413871 6.232175 3.136876 7.872268 7.753833 7.448364 1.782467 0.000000 4.583922 5.848021 3.971932 3.335663 5.222055 6.665378 6.417084 2.171220 8.141080 1.107692 4.999756 4.586698 5.797348 6.621053 4.553235 3.469814 5.136518 5.700541 7.376072 2.541292 8.586643 8.790754 8.401552 1.776507 1.788113 0.000000 C10H16 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 0 120.107 AuxInfo=1/0/N:10,9,8,5,7,3,2,1,6,4/CRV:3.3,5.3,9.3,10.3/rA:26CCCC3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s2;s5s6;s4;s6;s8;s1;s1;s2;s2;s3;s3;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7534898 0.7469119 0.6336856 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= 4278 NPrTT= 21168 LenC2= 4121 LenP2D= 14544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.43D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -389.818195428014 -389.902324577453 -0.084129149440 -390.068073056284 -0.165748478831 -390.064845040379 0.003228015906 -390.070881337588 -0.006036297209 -390.071046337739 -0.000165000151 -390.071053753148 -0.000007415409 -390.071120041429 -0.000066288281 -390.071120222714 -0.000000181286 -390.071120284921 -0.000000062206 -390.071120440492 -0.000000155571 -390.071120450196 -0.000000009704 -390.071120450242 -0.000000000045 -390.071120450247 -0.000000000005 -390.071120450240 0.000000000006 -390.071120450 15 3.878401385966e+02 -1.945787025345e+03 6.470212596626e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 939524096 MDV= 900920384 LenX= 900920384 LenY= 900902519 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714856. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.41D-15 1.23D-09 XBig12= 1.59D+02 8.27D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.41D-15 1.23D-09 XBig12= 4.65D+01 2.83D+00. 78 vectors produced by pass 2 Test12= 4.41D-15 1.23D-09 XBig12= 7.79D-02 3.43D-02. 78 vectors produced by pass 3 Test12= 4.41D-15 1.23D-09 XBig12= 1.65D-05 5.38D-04. 29 vectors produced by pass 4 Test12= 4.41D-15 1.23D-09 XBig12= 8.41D-10 3.10D-06. 3 vectors produced by pass 5 Test12= 4.41D-15 1.23D-09 XBig12= 3.66D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 344 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.287 0.104 105.514 0.037 1.767 76.094 203.691 2.029 190.742 -0.478 8.774 128.122 (Enter /mnt/data/applications/G09/g09/l716.exe) PT858.800S 2017-04-30T05:45:41.000+02:00 -9.89808 -9.89336 -9.89097 -9.89077 -9.88781 -9.88712 -9.88359 -9.88322 -9.88215 -9.88215 -0.74975 -0.71181 -0.68208 -0.66160 -0.61600 -0.58996 -0.55810 -0.53025 -0.45242 -0.44904 -0.42018 -0.40160 -0.38545 -0.37524 -0.36133 -0.35594 -0.35058 -0.34037 -0.33427 -0.32465 -0.31940 -0.31034 -0.29207 -0.27910 -0.26943 -0.26611 -0.19246 -0.19023 -0.00393 0.00090 0.08757 0.09901 0.10063 0.11842 0.12306 0.12665 0.13754 0.13986 0.14668 0.15055 0.16118 0.16531 0.16915 0.17694 0.18042 0.18926 0.19709 0.20069 0.21877 0.22159 0.22459 0.24157 0.25299 0.25570 0.26223 0.27521 0.28598 0.29517 0.31129 0.32287 0.33578 0.34444 0.35171 0.35746 0.37157 0.38105 0.38834 0.39515 0.41351 0.42630 0.42801 0.44889 0.46528 0.48183 0.49632 0.50205 0.52513 0.52708 0.56201 0.57300 0.61219 0.61469 0.67618 0.71617 0.73124 0.73515 0.78806 0.88317 0.89085 0.90938 0.93510 0.93935 0.98288 0.99676 1.02117 1.03194 1.06179 1.07250 1.08373 1.09492 1.10662 1.13758 1.14936 1.15789 1.20309 1.25975 1.27297 1.32747 1.35344 1.36199 1.40151 1.49863 22.37860 22.46035 22.60479 22.61545 22.62717 22.64532 22.68277 22.70243 22.74396 22.75426 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 C C C C C C C C C C H H H H H H H H H H H H H H H H -0.583590 -0.499100 -0.556337 0.560779 -0.432078 0.431160 -0.377666 -0.405727 -0.823157 -0.733913 0.212712 0.202903 0.222196 0.201878 0.217750 0.200806 0.214265 0.199462 0.204074 0.211789 0.219092 0.225299 0.219863 0.224871 0.220582 0.222089 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C -0.167975 -0.075026 -0.137782 0.560779 -0.018351 0.431160 -0.173592 -0.193937 -0.158903 -0.066372 0.00000 3.56825650e-02 -3.10918420e-02 -6.72687462e-02 1.37286847e+02 1.03535345e-01 1.05514004e+02 3.72375875e-02 1.76707510e+00 7.60943940e+01 -24.0653 -9.8572 -0.0010 -0.0009 -0.0008 5.9224 26.0168 99.2040 126.8183 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0938 99.1753 126.7494 155.8087 192.5796 217.3798 266.5456 290.3226 292.7172 318.6918 358.1822 421.2518 503.2367 511.6466 552.0404 615.5063 691.0064 743.6549 815.3411 834.6570 867.0529 886.0886 924.8244 954.3881 985.9837 1010.3678 1029.1512 1033.5465 1039.9927 1060.9020 1093.6422 1108.9969 1155.8277 1160.4062 1176.8800 1219.5580 1237.4308 1260.1769 1302.7680 1315.5716 1337.4486 1342.6213 1373.8180 1382.4976 1392.8659 1395.5788 1449.2635 1455.2930 1456.3099 1462.5288 1468.9171 1471.6195 1473.8892 1475.6407 1681.8162 1692.7497 2949.2176 2953.9650 2956.1658 2960.7529 2962.6511 2962.9341 2997.0940 3012.3133 3024.9463 3027.6899 3030.0544 3032.0004 3066.5820 3074.3620 3080.6059 3090.1000 2.8731 1.0363 2.4321 1.7310 1.3329 2.4295 2.3072 2.3463 2.6625 2.7639 2.5195 1.9985 3.1830 2.4943 2.2082 2.7655 2.8163 2.2084 1.3725 1.1864 2.0192 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