Gaussian 09 GINC-KIMIK2124 CBGUSER 000036945 EM64L-G09RevD.01 4-May-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 266.0962191999999 0 1 AuxInfo=1/0/N:18,17,15,12,11,16,9,10,13,14,1,2,3,4,5,6,8,7/E:(9,10)(11,12,13,14,15,16)/CRV:6.3,17.1/rA:32FFFFFFOO1CCCCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s11;s1s2s3s10;s4s5s6s10;s12;s8s9;s15;s17;s9;s11;s11;s12;s12;s15;s15;s16;s17;s17;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25773.inp" -scrdir="/scratch/" chk=000036945.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 000036945 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 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 6 7 7 8 9 9 9 9 10 10 11 11 11 12 12 12 15 15 15 16 17 17 17 18 18 18 13 13 13 14 14 14 10 29 16 10 11 16 19 13 14 12 20 21 15 22 23 17 24 25 26 18 27 28 30 31 32 1.3542 1.3502 1.3502 1.353 1.3521 1.3504 1.4369 0.9727 1.2276 1.5571 1.5432 1.5173 1.0992 1.5309 1.5332 1.5352 1.096 1.0956 1.5303 1.0967 1.0958 1.5285 1.0969 1.0968 1.1018 1.5203 1.0962 1.0962 1.0948 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 10 10 10 11 11 16 7 7 7 9 9 13 9 9 9 12 12 20 11 11 11 15 15 22 1 1 1 2 2 3 4 4 4 5 5 6 12 12 12 17 17 24 8 8 9 15 15 15 18 18 27 17 17 17 30 30 31 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 29 11 16 19 16 19 19 9 13 14 13 14 14 12 20 21 20 21 21 15 22 23 22 23 23 2 3 10 3 10 10 5 6 10 6 10 10 17 24 25 24 25 25 9 26 26 18 27 28 27 28 28 30 31 32 31 32 32 107.7739 114.0355 112.135 107.6552 108.7946 106.7031 107.1471 106.7751 107.0874 106.3249 114.7087 111.2274 110.2264 112.2914 110.2407 110.0968 108.8911 107.7782 107.3881 111.2335 109.522 110.495 109.7021 108.5647 107.2334 106.8252 107.0947 110.9346 107.6521 112.1112 111.9401 107.2222 107.1522 111.2342 107.6173 111.2986 112.0699 111.3183 109.6804 109.4859 109.4704 109.6551 107.1368 123.1971 120.1461 116.5922 111.4969 109.8768 109.8623 109.1989 109.0874 107.216 111.0058 110.2604 110.9937 108.0743 108.3148 108.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 29 29 29 11 11 11 16 16 16 19 19 19 10 10 10 16 16 16 19 19 19 10 10 11 11 19 19 7 7 7 9 9 9 14 14 14 7 7 7 9 9 9 13 13 13 9 9 9 20 20 20 21 21 21 11 11 11 22 22 22 23 23 23 12 12 12 24 24 24 25 25 25 15 15 15 27 27 27 28 28 28 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 13 14 7 13 14 7 13 14 7 13 14 12 20 21 12 20 21 12 20 21 8 26 8 26 8 26 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 15 22 23 15 22 23 15 22 23 17 24 25 17 24 25 17 24 25 18 27 28 18 27 28 18 27 28 30 31 32 30 31 32 30 31 32 179.0196 -57.6538 60.1813 54.2508 -64.2078 169.8476 178.4616 60.003 -65.9416 -63.9263 177.6151 51.6705 -174.7868 -53.1779 65.1214 59.2282 -179.1629 -60.8636 -56.0664 65.5425 -176.1582 117.5759 -65.3507 -115.3455 61.7279 -0.3386 176.7347 -58.283 -177.6195 61.2813 59.9996 -59.337 179.5638 -173.5383 67.1251 -53.9741 175.876 -64.6248 55.9455 60.0018 179.501 -59.9287 -68.3887 51.1105 171.6808 -178.3279 60.2389 -57.6723 59.2953 -62.1379 179.951 -56.8994 -178.3326 63.7563 178.8323 57.5281 -59.7625 -59.8398 178.8561 61.5655 57.0469 -64.2572 178.4521 178.6517 -60.1358 57.5896 -59.9217 61.2908 179.0163 57.3452 178.5577 -63.7169 -60.315 179.9499 60.2082 178.0786 58.3435 -61.3982 61.198 -58.5371 -178.2788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8115 LenP2D= 26304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.24D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00245 0.00308 0.00363 0.00392 0.00487 0.00498 0.00547 0.00855 0.01121 0.03511 0.03532 0.03565 0.03626 0.03807 0.04211 0.04768 0.04797 0.04817 0.04827 0.04877 0.05387 0.05558 0.05605 0.06096 0.06840 0.07110 0.07969 0.08129 0.08252 0.08327 0.08387 0.08415 0.08799 0.09149 0.12102 0.12138 0.12246 0.12256 0.15842 0.15999 0.16001 0.16009 0.16615 0.17578 0.18500 0.19752 0.21003 0.21257 0.21831 0.21893 0.22035 0.23243 0.24151 0.25552 0.25816 0.26093 0.26692 0.27585 0.28615 0.28788 0.29361 0.29534 0.29755 0.30453 0.30739 0.31762 0.33710 0.33806 0.34011 0.34046 0.34064 0.34079 0.34105 0.34135 0.34206 0.34267 0.34287 0.34313 0.34438 0.37760 0.38987 0.40421 0.46392 0.52903 0.54322 0.54677 0.55034 0.55226 0.91985 RFO step: Lambda=-1.69813744D-07. 1 2 3 0.00208838 0.00000253 0.00000000 0.00000210 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.65070 2.66097 2.67720 2.66084 2.67570 2.64982 2.74186 1.87997 2.36561 2.94938 2.96042 2.90310 2.08904 2.96905 2.96991 2.91960 2.08805 2.09412 2.92095 2.09603 2.09255 2.92098 2.09789 2.09767 2.10527 2.91740 2.09551 2.09576 2.09071 2.08877 2.09083 1.93109 1.97513 2.01491 1.82671 1.89092 1.87623 1.87148 1.84425 1.89270 1.88791 1.99823 1.92331 1.91321 1.95503 1.88476 1.92871 1.90829 1.91494 1.86981 1.95352 1.90498 1.93018 1.90828 1.90947 1.85469 1.86683 1.85195 1.94477 1.86692 1.98714 1.93893 1.87523 1.87545 1.96980 1.85535 1.94136 1.94118 1.96981 1.91127 1.91198 1.90538 1.90623 1.85567 2.12546 2.11282 2.04116 1.96928 1.90613 1.90527 1.91277 1.91229 1.85455 1.93765 1.94472 1.93787 1.88126 1.87877 1.88083 3.02824 -1.10492 0.96878 1.12858 -0.95297 -3.11900 -2.96181 1.23983 -0.92621 -0.90905 -2.99059 1.12656 -2.75799 -0.65571 1.38423 1.26741 -2.91350 -0.87356 -0.74976 1.35252 -2.89073 2.39993 -0.83376 -1.64788 1.40162 0.37239 -2.86131 -0.81189 -2.92509 1.24915 1.24225 -0.87096 -2.97990 -2.86954 1.30045 -0.80850 -2.88318 -0.77394 1.29061 1.39182 -2.78214 -0.71758 -0.82254 1.28669 -2.93194 -3.12038 1.04794 -0.98646 1.07426 -1.04060 -3.07500 -0.97162 -3.08648 1.16231 -3.11928 1.03752 -0.99130 -1.00632 -3.13271 1.12166 1.01820 -1.10819 -3.13700 3.13721 -1.01418 1.00663 -1.01627 1.11553 3.13634 1.00599 3.13779 -1.12458 -1.04683 3.13925 1.04255 3.10829 1.01118 -1.08552 1.07978 -1.01732 -3.11402 0.00005 -0.00003 -0.00001 0.00004 -0.00014 0.00001 0.00000 -0.00002 -0.00003 -0.00005 -0.00004 0.00007 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 -0.00003 -0.00003 0.00004 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00004 -0.00001 0.00005 -0.00003 0.00004 0.00001 -0.00005 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00006 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 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 0.00000 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 0.00006 0.00005 -0.00003 0.00003 -0.00007 0.00005 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00014 -0.00008 0.00002 -0.00005 0.00008 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00008 0.00013 -0.00009 -0.00003 -0.00002 0.00010 -0.00009 -0.00001 -0.00004 0.00010 0.00009 -0.00003 -0.00010 -0.00006 0.00011 -0.00005 0.00011 -0.00005 -0.00005 0.00004 0.00005 -0.00007 -0.00007 0.00002 0.00002 0.00011 0.00015 -0.00010 -0.00003 0.00007 -0.00018 -0.00006 0.00004 -0.00004 0.00019 -0.00010 -0.00002 0.00005 0.00003 -0.00005 0.00000 -0.00003 0.00000 0.00001 -0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00034 0.00042 0.00034 0.00087 0.00088 0.00096 0.00088 0.00089 0.00097 0.00070 0.00071 0.00079 0.00042 0.00060 0.00057 0.00045 0.00063 0.00060 0.00051 0.00069 0.00066 0.00004 -0.00061 0.00013 -0.00052 0.00020 -0.00046 -0.00005 -0.00017 -0.00005 -0.00004 -0.00016 -0.00004 -0.00009 -0.00021 -0.00009 0.00060 0.00043 0.00059 0.00058 0.00041 0.00057 0.00055 0.00038 0.00055 0.00037 0.00039 0.00038 0.00019 0.00021 0.00020 0.00023 0.00024 0.00023 -0.00019 -0.00024 -0.00022 -0.00014 -0.00019 -0.00018 -0.00014 -0.00020 -0.00018 0.00005 0.00007 0.00005 0.00012 0.00014 0.00012 0.00010 0.00012 0.00010 0.00013 0.00013 0.00013 0.00012 0.00012 0.00012 0.00013 0.00013 0.00012 0.00009 -0.00005 -0.00011 0.00012 -0.00037 0.00000 -0.00001 -0.00005 -0.00005 -0.00017 -0.00020 0.00022 -0.00003 -0.00006 0.00014 0.00003 -0.00001 0.00008 -0.00006 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00007 -0.00007 -0.00010 -0.00020 -0.00021 0.00045 0.00021 -0.00032 0.00007 0.00005 -0.00008 0.00011 0.00016 -0.00005 0.00016 -0.00001 0.00003 0.00004 -0.00016 0.00010 -0.00014 0.00001 -0.00010 0.00006 0.00007 -0.00025 0.00006 -0.00007 0.00006 0.00011 0.00008 0.00012 -0.00010 -0.00013 0.00000 0.00009 0.00003 0.00003 0.00000 -0.00004 0.00003 -0.00003 0.00002 0.00030 -0.00001 -0.00023 -0.00005 0.00000 0.00007 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00121 0.00096 0.00122 0.00022 0.00039 0.00015 -0.00024 -0.00006 -0.00030 -0.00016 0.00001 -0.00023 0.00154 0.00165 0.00154 0.00191 0.00203 0.00191 0.00154 0.00165 0.00154 -0.00280 -0.00212 -0.00316 -0.00248 -0.00264 -0.00196 0.00038 0.00068 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0.00000 0.00007 0.00003 -0.00009 0.00003 -0.00006 0.00001 0.00031 -0.00004 -0.00028 -0.00006 0.00001 0.00007 0.00001 -0.00003 0.00001 0.00001 0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00155 0.00139 0.00155 0.00109 0.00127 0.00112 0.00064 0.00083 0.00067 0.00054 0.00072 0.00057 0.00196 0.00225 0.00211 0.00237 0.00265 0.00252 0.00205 0.00234 0.00220 -0.00275 -0.00273 -0.00303 -0.00301 -0.00244 -0.00241 0.00033 0.00050 0.00041 -0.00006 0.00011 0.00002 0.00011 0.00028 0.00019 0.00072 0.00068 0.00092 0.00099 0.00095 0.00118 0.00087 0.00083 0.00107 0.00111 0.00129 0.00126 0.00075 0.00093 0.00090 0.00094 0.00112 0.00109 -0.00011 -0.00022 -0.00020 -0.00025 -0.00036 -0.00034 -0.00019 -0.00030 -0.00028 0.00016 0.00014 0.00020 0.00027 0.00025 0.00030 0.00027 0.00025 0.00030 0.00056 0.00059 0.00058 0.00058 0.00061 0.00060 0.00058 0.00061 0.00060 2.65085 2.66096 2.67706 2.66099 2.67525 2.64987 2.74185 1.87990 2.36555 2.94921 2.96024 2.90332 2.08899 2.96884 2.96996 2.91966 2.08798 2.09427 2.92089 2.09599 2.09256 2.92096 2.09788 2.09766 2.10524 2.91738 2.09550 2.09575 2.09070 2.08876 2.09082 1.93123 1.97518 2.01472 1.82648 1.89069 1.87678 1.87160 1.84392 1.89273 1.88805 1.99824 1.92339 1.91327 1.95492 1.88503 1.92865 1.90843 1.91492 1.86960 1.95366 1.90489 1.93012 1.90811 1.90954 1.85478 1.86669 1.85215 1.94460 1.86695 1.98732 1.93883 1.87529 1.87539 1.96963 1.85554 1.94135 1.94119 1.96989 1.91130 1.91189 1.90541 1.90617 1.85568 2.12577 2.11278 2.04088 1.96923 1.90614 1.90534 1.91278 1.91226 1.85456 1.93766 1.94475 1.93788 1.88122 1.87877 1.88081 3.02978 -1.10353 0.97033 1.12966 -0.95170 -3.11788 -2.96117 1.24066 -0.92553 -0.90851 -2.98987 1.12713 -2.75602 -0.65346 1.38634 1.26978 -2.91084 -0.87104 -0.74770 1.35486 -2.88852 2.39718 -0.83649 -1.65091 1.39861 0.36995 -2.86372 -0.81156 -2.92459 1.24956 1.24219 -0.87084 -2.97988 -2.86943 1.30072 -0.80831 -2.88246 -0.77326 1.29152 1.39280 -2.78119 -0.71640 -0.82167 1.28752 -2.93088 -3.11927 1.04923 -0.98520 1.07500 -1.03968 -3.07411 -0.97068 -3.08536 1.16340 -3.11939 1.03729 -0.99150 -1.00657 -3.13307 1.12132 1.01801 -1.10849 -3.13728 3.13737 -1.01403 1.00683 -1.01600 1.11578 3.13664 1.00626 3.13804 -1.12428 -1.04627 3.13984 1.04312 3.10887 1.01179 -1.08492 1.08037 -1.01671 -3.11342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000021 0.006656 0.002088 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.430187e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 6 7 7 8 9 9 9 9 10 10 11 11 11 12 12 12 15 15 15 16 17 17 17 18 18 18 13 13 13 14 14 14 10 29 16 10 11 16 19 13 14 12 20 21 15 22 23 17 24 25 26 18 27 28 30 31 32 1.4027 1.4081 1.4167 1.4081 1.4159 1.4022 1.4509 0.9948 1.2518 1.5607 1.5666 1.5363 1.1055 1.5712 1.5716 1.545 1.1049 1.1082 1.5457 1.1092 1.1073 1.5457 1.1102 1.11 1.1141 1.5438 1.1089 1.109 1.1064 1.1053 1.1064 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 10 10 10 11 11 16 7 7 7 9 9 13 9 9 9 12 12 20 11 11 11 15 15 22 1 1 1 2 2 3 4 4 4 5 5 6 12 12 12 17 17 24 8 8 9 15 15 15 18 18 27 17 17 17 30 30 31 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 29 11 16 19 16 19 19 9 13 14 13 14 14 12 20 21 20 21 21 15 22 23 22 23 23 2 3 10 3 10 10 5 6 10 6 10 10 17 24 25 24 25 25 9 26 26 18 27 28 27 28 28 30 31 32 31 32 32 110.6432 113.1665 115.4456 104.6628 108.3419 107.5001 107.2277 105.6676 108.4438 108.169 114.49 110.1973 109.6191 112.0149 107.9889 110.5072 109.337 109.7178 107.1323 111.9284 109.1475 110.591 109.3363 109.4045 106.2658 106.9613 106.1089 111.4271 106.9667 113.855 111.0923 107.4426 107.4555 112.8613 106.3035 111.2316 111.2216 112.8619 109.5077 109.5483 109.1703 109.2188 106.3218 121.7797 121.0555 116.9497 112.8316 109.2134 109.1639 109.5935 109.5662 106.2578 111.0191 111.4241 111.0318 107.7883 107.6453 107.7634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 29 29 29 11 11 11 16 16 16 19 19 19 10 10 10 16 16 16 19 19 19 10 10 11 11 19 19 7 7 7 9 9 9 14 14 14 7 7 7 9 9 9 13 13 13 9 9 9 20 20 20 21 21 21 11 11 11 22 22 22 23 23 23 12 12 12 24 24 24 25 25 25 15 15 15 27 27 27 28 28 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 9 13 14 7 13 14 7 13 14 7 13 14 12 20 21 12 20 21 12 20 21 8 26 8 26 8 26 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 15 22 23 15 22 23 15 22 23 17 24 25 17 24 25 17 24 25 18 27 28 18 27 28 18 27 28 30 31 32 30 31 32 30 31 173.5052 -63.3071 55.5071 64.6626 -54.601 -178.7057 -169.6995 71.0369 -53.0677 -52.0846 -171.3482 64.5471 -158.021 -37.5693 79.3106 72.6172 -166.9311 -50.0512 -42.9581 77.4936 -165.6264 137.5059 -47.7711 -94.4163 80.3067 21.3362 -163.9408 -46.5179 -167.5954 71.5709 71.1754 -49.9021 -170.7358 -164.4124 74.5101 -46.3237 -165.1939 -44.3437 73.9464 79.7452 -159.4046 -41.1145 -47.1283 73.7219 -167.988 -178.7848 60.0426 -56.52 61.5504 -59.6222 -176.1848 -55.6695 -176.842 66.5953 -178.7215 59.4455 -56.7971 -57.6582 -179.4912 64.2662 58.3385 -63.4945 -179.7371 179.7487 -58.1082 57.6759 -58.2282 63.915 179.699 57.6389 179.7821 -64.4339 -59.9791 179.8657 59.7336 178.0916 57.9365 -62.1956 61.8671 -58.2881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.0962191999999 AuxInfo=1/0/N:18,17,15,12,11,16,9,10,13,14,1,2,3,4,5,6,8,7/E:(9,10)(11,12,13,14,15,16)/CRV:6.3,17.1/rA:32FFFFFFOO1CCCCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s11;s1s2s3s10;s4s5s6s10;s12;s8s9;s15;s17;s9;s11;s11;s12;s12;s15;s15;s16;s17;s17;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.171527 0.000000 2.175287 2.179813 0.000000 4.232617 2.788709 3.436586 0.000000 4.044350 3.373787 2.456960 2.177635 0.000000 4.753938 4.247429 4.060361 2.175305 2.181112 0.000000 2.756484 3.597500 2.800214 3.584952 2.809979 2.740563 0.000000 4.829113 3.804718 5.369306 3.022535 4.909199 3.862401 4.666049 0.000000 2.986146 2.999465 3.785251 2.925682 3.748224 2.938651 2.404282 2.418406 0.000000 2.378865 2.392200 2.389781 2.384125 2.384349 2.393853 1.436852 3.494864 1.557104 0.000000 2.871122 3.716252 4.417786 4.414708 4.976081 4.305622 2.893997 3.419364 1.543201 2.600669 0.000000 4.302325 4.916316 5.905339 5.369205 6.270793 5.233109 4.282828 3.475598 2.556479 3.959745 1.535194 0.000000 1.354240 1.350199 1.350167 2.972352 2.810570 3.713731 2.387619 4.218094 2.600179 1.530864 3.193523 4.631259 0.000000 3.709737 2.972562 2.846096 1.352982 1.352125 1.350449 2.377785 3.628725 2.550340 1.533243 3.937840 5.092217 2.513438 0.000000 4.899410 5.920799 6.793140 6.780306 7.499304 6.610024 5.226218 4.927093 3.911456 5.129801 2.529867 1.530274 5.571387 6.419751 0.000000 3.609501 2.791748 4.341041 2.753466 4.317926 3.637928 3.768655 1.227591 1.517268 2.550890 2.488431 2.971194 3.101722 3.095755 4.361838 0.000000 6.366854 7.185172 8.232137 7.850194 8.783743 7.679850 6.610318 5.566493 5.081527 6.448659 3.889629 2.525589 6.968779 7.615986 1.528465 5.288387 0.000000 7.242658 8.304576 9.242359 9.223240 10.015776 9.024817 7.674620 7.037134 6.394187 7.649510 5.049883 3.878744 8.033946 8.918220 2.520020 6.673089 1.520282 0.000000 3.977676 3.970758 4.547068 3.154466 3.965648 2.537488 2.652721 2.513598 1.099242 2.161283 2.136565 2.723463 3.513557 2.695193 4.153701 2.119878 5.150941 6.526654 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1.13097 0.86125 1.02994 0.89743 1.18338 1.35372 1.40328 0.33228 0.43865 0.48593 1.13098 0.86123 1.03201 0.89528 1.41455 1.27333 1.24760 0.48454 0.38935 0.37889 1.13232 0.85936 0.94554 0.93037 1.15707 1.23786 1.05971 0.34855 0.40648 0.31637 1.13253 0.85911 0.98118 0.85268 0.91555 1.09324 1.36339 0.32971 0.19064 0.43092 1.17426 0.81389 0.72375 0.61416 0.83249 0.91582 0.91069 0.00428 0.11878 0.08799 1.17434 0.81384 0.74087 0.55980 0.92280 0.86287 0.77619 0.16148 0.05343 0.02531 1.17424 0.81414 0.72089 0.64817 0.83916 0.89203 0.94999 0.02633 0.10923 0.26104 1.17424 0.81417 0.72268 0.62447 0.86012 0.89117 0.92879 0.03669 0.13015 0.20067 1.17463 0.81379 0.82016 0.22702 0.73040 0.83941 0.80604 0.08201 0.08988 0.09957 1.17462 0.81376 0.81868 0.21553 0.84251 0.80714 0.72622 0.08492 0.08141 0.10080 1.17427 0.81421 0.72579 0.60198 0.86669 0.88471 0.92338 0.03726 0.13487 0.20131 1.17460 0.81384 0.79766 0.47781 0.64903 0.88800 0.95760 0.16264 0.04906 0.15115 1.17425 0.81426 0.72581 0.59138 0.86248 0.88937 0.92518 0.04806 0.13670 0.20421 1.17422 0.81433 0.72649 0.67056 0.89512 0.90558 0.92330 0.17041 0.19298 0.22902 0.50840 0.19229 0.51315 0.22240 0.51780 0.25777 0.51783 0.27330 0.51996 0.26424 0.51859 0.28381 0.51853 0.28301 0.51761 0.27576 0.51916 0.27571 0.51920 0.27632 0.48922 0.13525 0.51552 0.27185 0.51586 0.26296 0.51563 0.27196 1.5173 2.6329 -1.2877 3.3004 -103.3807 -115.2504 -105.4610 -2.7956 2.6553 1.8175 4.6500 -7.2197 2.5697 -2.7956 2.6553 1.8175 -64.6151 21.1293 5.2638 -28.8695 -0.8016 -5.6862 -26.8928 10.1162 -14.8298 9.5478 -5463.6775 -1063.2271 -605.8256 -64.5775 28.4727 -13.8826 40.1256 19.7234 4.4369 -1066.5491 -975.0959 -272.6635 -12.1231 9.8420 -18.6641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.0962191999999 AuxInfo=1/0/N:18,17,15,12,11,16,9,10,13,14,1,2,3,4,5,6,8,7/E:(9,10)(11,12,13,14,15,16)/CRV:6.3,17.1/rA:32FFFFFFOO1CCCCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s11;s1s2s3s10;s4s5s6s10;s12;s8s9;s15;s17;s9;s11;s11;s12;s12;s15;s15;s16;s17;s17;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258929 0.000000 2.253303 2.270285 0.000000 4.260330 2.821654 3.063233 0.000000 4.237822 3.942115 2.719040 2.276548 0.000000 4.903361 4.323191 4.213718 2.265696 2.255169 0.000000 2.755158 3.711289 2.990496 3.694973 2.734102 3.003586 0.000000 5.263284 4.216191 5.694231 3.781836 5.267143 3.550332 4.725668 0.000000 3.159339 3.015022 3.861622 3.196021 3.793162 2.797010 2.400883 2.439835 0.000000 2.458913 2.498161 2.465290 2.484354 2.467078 2.455930 1.450932 3.680349 1.560746 0.000000 2.931588 3.481452 4.478706 4.593432 5.051492 4.312929 2.983801 3.288682 1.566589 2.610348 0.000000 4.439484 4.881946 6.002171 5.724908 6.265582 5.089954 4.171026 3.353389 2.579867 3.941874 1.544987 0.000000 1.402688 1.408125 1.416715 2.874556 3.107920 3.805004 2.452785 4.540182 2.633908 1.571152 3.119694 4.645163 0.000000 3.799859 3.154619 2.835708 1.408058 1.415917 1.402226 2.448927 3.858707 2.568970 1.571606 3.986731 5.124045 2.568390 0.000000 4.992913 5.771283 6.905954 7.074607 7.543404 6.571676 5.215251 4.747940 3.958605 5.145653 2.561214 1.545699 5.559222 6.483956 0.000000 4.051146 3.005752 4.501156 3.005870 4.446206 3.171373 3.809916 1.251826 1.536255 2.618468 2.515747 3.137271 3.305846 3.045891 4.502090 0.000000 6.529186 7.196515 8.386054 8.281652 8.795383 7.568073 6.501170 5.463779 5.155682 6.471621 3.947163 2.575828 7.030394 7.691816 1.545716 5.532623 0.000000 7.379401 8.239333 9.412079 9.615977 10.078751 9.007931 7.658136 6.912298 6.496465 7.708299 5.134845 3.955083 8.084483 9.030052 2.573812 6.903693 1.543821 0.000000 4.040666 4.052587 4.591770 3.628060 3.902886 2.457024 2.498575 2.553298 1.105470 2.128726 2.172051 2.663453 3.524340 2.764592 4.145284 2.141987 5.123913 6.553123 0.000000 2.592429 3.837225 4.310064 5.007912 4.988720 4.594495 2.518268 4.283506 2.178138 2.670684 1.104947 2.176794 3.107984 4.178715 2.812347 3.454646 4.239911 5.267849 2.599017 0.000000 2.654612 3.008960 4.393031 4.744303 5.477555 4.962483 3.648411 3.577940 2.213270 3.030267 1.108159 2.184096 2.995897 4.409568 2.772652 2.684219 4.229452 5.237410 3.088747 1.780539 0.000000 4.969999 5.531115 6.351786 5.937880 6.203669 4.872244 4.062737 3.636699 2.813819 4.100792 2.177477 1.109172 5.091372 5.146245 2.180550 3.581770 2.801192 4.240083 2.448749 2.500832 3.095082 0.000000 5.044024 5.008023 6.423077 5.681324 6.575946 5.159075 4.839109 2.675695 2.807424 4.330407 2.194657 1.107328 5.039639 5.299615 2.180060 2.790925 2.806881 4.246678 2.901538 3.099947 2.575257 1.773265 0.000000 4.860432 5.497462 6.862076 7.158773 7.835079 7.002031 5.637294 4.916571 4.249136 5.373710 2.800227 2.183500 5.499847 6.745357 1.110157 4.572968 2.179143 2.801695 4.682289 3.169247 2.551982 3.097724 2.535432 0.000000 4.771457 5.969948 6.785245 7.359103 7.518398 6.790204 4.977932 5.500288 4.248783 5.183042 2.779721 2.183936 5.537738 6.619913 1.110038 5.092484 2.179685 2.797769 4.413367 2.574779 3.067884 2.541121 3.096995 1.776871 0.000000 3.859442 2.305112 4.187492 2.857922 4.615380 3.772774 4.267375 2.060842 2.269917 2.905970 3.020259 3.854428 3.055422 3.296151 5.023087 1.114060 6.150515 7.405187 3.118728 3.918084 2.780537 4.485842 3.508857 4.858010 5.601566 0.000000 6.955797 7.283821 8.693684 8.252236 9.019930 7.614850 6.949477 5.075373 5.273439 6.716094 4.244064 2.802696 7.298261 7.810471 2.178768 5.343805 1.108898 2.182021 5.251377 4.780559 4.444749 3.122768 2.577397 2.531189 3.093645 5.940409 0.000000 6.893165 7.643980 8.631098 8.421738 8.742324 7.414916 6.423615 5.635819 5.268612 6.561024 4.227664 2.798564 7.324561 7.697839 2.178222 5.789060 1.109027 2.181765 5.007643 4.407642 4.757718 2.565862 3.125290 3.092965 2.534714 6.557635 1.774312 0.000000 3.024560 4.023393 2.699362 3.839371 2.344229 3.311901 0.994835 5.542692 3.293540 2.027970 3.920021 5.155972 2.669398 2.602681 6.145795 4.592067 7.452443 8.561392 3.403567 3.387452 4.475528 5.039784 5.824540 6.531741 5.833248 4.929286 7.930646 7.363803 0.000000 7.276227 8.422395 9.366858 9.864483 10.097173 9.200573 7.536209 7.478048 6.713702 7.772280 5.287118 4.279079 8.112564 9.164738 2.842116 7.336801 2.198332 1.106356 6.757879 5.186341 5.442103 4.463869 4.811501 3.168075 2.612736 7.845978 3.108410 2.546846 8.377851 0.000000 8.441302 9.228258 10.432038 10.470664 10.960834 9.752280 8.571203 7.546452 7.350230 8.628531 6.075821 4.772516 9.092379 9.885530 3.536791 7.683586 2.202669 1.105330 7.308878 6.251352 6.233108 4.925646 4.932903 3.816439 3.814990 8.236508 2.527564 2.529421 9.489113 1.786887 0.000000 7.332474 8.091851 9.421920 9.717528 10.338184 9.362606 7.989969 7.062139 6.715951 7.902389 5.298138 4.280650 8.085768 9.258532 2.840419 6.987287 2.198541 1.106419 6.940702 5.506244 5.166009 4.807438 4.472289 2.614981 3.158348 7.332767 2.549560 3.108500 8.881143 1.786138 1.786655 0.000000 0.6603693 0.2070781 0.1874063 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= 201 201 201 202 202 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8059 LenP2D= 26020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.56D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1137.26328792464 -1137.40680288437 -0.143514959728 -1137.61703661820 -0.210233733834 -1136.89571081224 0.721325805965 -1137.63298813649 -0.737277324252 -1137.70958224598 -0.076594109487 -1137.71017271110 -0.000590465123 -1137.71035548767 -0.000182776568 -1137.71035983138 -0.000004343713 -1137.71028591024 0.000073921135 -1137.71028649728 -0.000000587038 -1137.71028641064 0.000000086643 -1137.71028659292 -0.000000182283 -1137.71028661961 -0.000000026687 -1137.71028661983 -0.000000000220 -1137.71028661988 -0.000000000049 -1137.71028661986 0.000000000016 -1137.71028662 17 1.134253725731e+03 -5.864369652506e+03 2.001869999445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 4160749568 MDV= 3924360535 LenX= 3924360535 LenY= 3924316830 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.96971363e-01 1.03586003e+00 -5.06600863e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030674811 0.033726676 -0.001739192 -0.007607930 -0.016578968 0.048971161 -0.041661980 0.028066485 -0.011021775 -0.007197824 -0.025617916 0.042491933 -0.045627123 0.021787323 -0.014269319 0.008214032 -0.026489082 -0.034800742 0.016721048 -0.000482182 -0.008817799 0.004290814 -0.035257765 0.003236834 -0.002669909 0.003376024 -0.002989462 0.014827377 -0.003842849 -0.013662459 0.002974736 0.002242630 0.004492417 -0.004513668 0.004387891 -0.001806795 0.015485140 -0.022925217 -0.012443795 0.025677012 0.006644267 0.010234804 -0.002163319 -0.008425624 0.000022868 -0.001062264 0.016518384 0.002171427 0.000056003 0.004451927 -0.001149524 0.006196281 -0.001346568 0.000500573 -0.004679687 -0.003242556 -0.003810326 -0.003544815 0.002573591 -0.004419345 0.000249653 0.005309194 0.003247188 0.001058459 -0.006377214 -0.004436201 0.000073145 -0.005170732 0.006159311 -0.000328533 0.006056035 0.005033813 0.000619710 0.004576509 -0.006574323 0.002273071 0.007045906 0.005447537 -0.001351615 -0.004651985 0.006280705 -0.001070757 -0.006493033 -0.004469441 -0.015403479 0.012015673 -0.010866445 0.000961885 0.003934697 -0.006044609 0.007716728 -0.001637346 0.000487081 0.000812997 0.005825823 0.004543899 0.048971161 0.014530611 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1137.73752423850 -1137.73766367458 -0.000139436083 -1137.73766320167 0.000000472915 -1137.73766498381 -0.000001782137 -1137.73778225088 -0.000117267070 -1137.73778149865 0.000000752230 -1137.73778267570 -0.000001177056 -1137.73778273623 -0.000000060526 -1137.73778276868 -0.000000032453 -1137.73778276943 -0.000000000750 -1137.73778276947 -0.000000000040 -1137.73778276948 -0.000000000010 -1137.73778277 12 1.132727294373e+03 -5.790395891101e+03 1.966030091189e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 4160749568 MDV= 3924360535 LenX= 3924360535 LenY= 3924316830 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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57.377045 105.844076 105.843556 135.438516 135.435585 135.434153 135.431189 135.436292 135.429901 1.132727294373D+03 PT3417.600S Thu May 4 18:44:46 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 F F F F F F O O C C C C C C C C C C H H H H H H H H H H H H H H -0.114803 -0.121916 -0.113507 -0.116010 -0.116828 -0.107757 -0.393636 -0.148960 -0.196121 -0.090936 -0.435233 -0.383148 0.317067 0.334402 -0.364454 -0.121399 -0.371691 -0.701998 0.299314 0.264442 0.224434 0.208869 0.215797 0.197602 0.198460 0.206635 0.205130 0.204481 0.375533 0.212638 0.221180 0.212413 0.00000 -24.34032 -18.83347 -18.79035 -10.19188 -10.19117 -10.06549 -10.01093 -9.95978 -9.92447 -9.90290 -9.89670 -9.89396 -9.88346 -1.23401 -1.22832 -1.15594 -1.15327 -1.15245 -1.14922 -1.01300 -0.98254 -0.80227 -0.74606 -0.71466 -0.68451 -0.67020 -0.62433 -0.60757 -0.58711 -0.57439 -0.56168 -0.55469 -0.55126 -0.54374 -0.53684 -0.52431 -0.51781 -0.46292 -0.44329 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6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13103 0.86120 1.03322 0.91023 1.28067 1.22476 1.40390 0.41236 0.38544 0.48563 1.13103 0.86121 1.03231 0.91066 1.40714 1.40889 1.09277 0.49474 0.49314 0.31209 1.13104 0.86121 1.03302 0.90926 1.14187 1.36880 1.39656 0.34507 0.46801 0.48690 1.13104 0.86120 1.03320 0.91152 1.36846 1.40351 1.13472 0.46549 0.48626 0.34041 1.13104 0.86121 1.03201 0.91192 1.22201 1.37574 1.30954 0.38559 0.47506 0.44475 1.13104 0.86120 1.03395 0.90898 1.40180 1.14719 1.35946 0.48080 0.33745 0.46467 1.13236 0.85936 0.94662 0.93485 1.15311 1.28254 1.00068 0.36789 0.44900 0.27621 1.13259 0.85908 0.98338 0.86408 0.95627 1.04785 1.34725 0.32328 0.21849 0.43559 1.17430 0.81392 0.72371 0.62657 0.82776 0.89858 0.91145 0.00195 0.07597 0.10086 1.17446 0.81385 0.73972 0.58131 0.90629 0.85166 0.75904 0.13578 0.07155 0.02733 1.17429 0.81414 0.72138 0.66817 0.83266 0.88364 0.94053 0.04171 0.12485 0.23059 1.17428 0.81419 0.72151 0.63778 0.84816 0.88678 0.92580 0.04406 0.13577 0.19822 1.17490 0.81371 0.81741 0.30995 0.69780 0.83260 0.74643 0.07536 0.08747 0.08752 1.17488 0.81371 0.81543 0.30602 0.81302 0.77586 0.69029 0.07962 0.07622 0.08595 1.17431 0.81424 0.72439 0.61586 0.85694 0.87848 0.91588 0.03946 0.13890 0.19456 1.17467 0.81390 0.79771 0.49381 0.69235 0.83498 0.93832 0.15179 0.06402 0.15661 1.17430 0.81428 0.72417 0.61008 0.85090 0.88136 0.91847 0.04945 0.13890 0.19840 1.17426 0.81436 0.72478 0.68549 0.88548 0.89771 0.91682 0.17121 0.19481 0.23042 0.50381 0.20030 0.50904 0.23002 0.51233 0.26676 0.51260 0.28877 0.51283 0.25907 0.51327 0.29526 0.51339 0.29544 0.50947 0.26811 0.51384 0.28513 0.51399 0.28820 0.47380 0.14292 0.51088 0.27890 0.51113 0.27001 0.51083 0.27850 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 F F F F F F O O C C C C C C C C C C H H H H H H H H H H H H H H -0.128445 -0.143994 -0.141720 -0.135802 -0.148862 -0.126522 -0.402630 -0.167852 -0.155097 -0.060975 -0.431964 -0.386559 0.356857 0.368989 -0.352999 -0.118162 -0.360315 -0.695343 0.295885 0.260940 0.220913 0.198639 0.228098 0.191463 0.191171 0.222426 0.201023 0.197805 0.383287 0.210217 0.218856 0.210674 0.00000 4.80259518e-01 8.87568442e-01 -5.86995309e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2207 2.2560 -1.4920 2.9674 -105.8358 -116.7399 -104.1525 -0.1818 2.5797 0.9413 3.0736 -7.8305 4.7569 -0.1818 2.5797 0.9413 -54.5670 14.4966 1.3578 -30.2956 -2.4463 -5.8693 -33.0758 8.8569 -13.6801 11.1905 -5573.0546 -1172.7321 -586.8475 -44.9704 22.9862 9.2993 55.0598 38.7667 15.8674 -1112.9855 -997.9823 -289.7205 -6.8813 2.5686 -11.7378 0 -1137.7377828 4.688E-9 3.663E-5 2.2851635,-5.8217958,3.5366322,-0.1351652,1.9179098,0.6998122 C01 [X(C10H14F6O2)] 0.4802595 0.8875684 -0.5869953 @ 0.000049628 0.000016006 -0.000018168 0.000008495 0.000039215 -0.000031124 -0.000002801 -0.000027643 -0.000004777 0.000010758 0.000007703 0.000053530 0.000117564 -0.000049104 0.000070861 0.000011373 -0.000018913 0.000020888 -0.000014672 -0.000025218 -0.000000371 -0.000043815 0.000017670 0.000031660 0.000032609 0.000074271 -0.000116094 0.000007036 0.000012363 0.000017603 -0.000077783 -0.000044261 -0.000022830 0.000030971 -0.000000624 0.000013677 -0.000045056 -0.000066320 0.000033055 -0.000144064 0.000024945 -0.000122191 0.000001427 -0.000018730 -0.000000272 0.000078092 -0.000048297 0.000062736 -0.000006768 -0.000001162 -0.000004151 -0.000009603 0.000003811 -0.000001903 -0.000034086 0.000003094 0.000010285 -0.000002955 0.000012374 0.000023198 0.000001163 0.000037268 0.000026269 0.000001859 0.000019128 0.000000584 -0.000006679 0.000004282 0.000002575 -0.000001757 0.000006802 -0.000007349 -0.000001306 -0.000004384 -0.000010997 0.000002296 0.000007219 -0.000007766 -0.000001557 0.000011764 0.000002794 0.000009485 -0.000002199 0.000003323 0.000026386 -0.000005790 -0.000001581 0.000000045 0.000002558 -0.000007217 0.000001449 0.000008388 -0.000008283 0.000002263 0.000003787 -0.000007965 266.0962191999999 AuxInfo=1/0/N:18,17,15,12,11,16,9,10,13,14,1,2,3,4,5,6,8,7/E:(9,10)(11,12,13,14,15,16)/CRV:6.3,17.1/rA:32FFFFFFOO1CCCCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s11;s1s2s3s10;s4s5s6s10;s12;s8s9;s15;s17;s9;s11;s11;s12;s12;s15;s15;s16;s17;s17;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000036945 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H14F6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.0962191999999 0 1 AuxInfo=1/0/N:18,17,15,12,11,16,9,10,13,14,1,2,3,4,5,6,8,7/E:(9,10)(11,12,13,14,15,16)/CRV:6.3,17.1/rA:32FFFFFFOO1CCCCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s11;s1s2s3s10;s4s5s6s10;s12;s8s9;s15;s17;s9;s11;s11;s12;s12;s15;s15;s16;s17;s17;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16052.inp" -scrdir="/scratch/" chk=000036945-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 000036945 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 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000150 0.000043 0.041581 0.014220 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.690267e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1553.9007909979 208 488 208 72 72 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.0962191999999 AuxInfo=1/0/N:18,17,15,12,11,16,9,10,13,14,1,2,3,4,5,6,8,7/E:(9,10)(11,12,13,14,15,16)/CRV:6.3,17.1/rA:32FFFFFFOO1CCCCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s11;s1s2s3s10;s4s5s6s10;s12;s8s9;s15;s17;s9;s11;s11;s12;s12;s15;s15;s16;s17;s17;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258929 0.000000 2.253303 2.270285 0.000000 4.260329 2.821654 3.063233 0.000000 4.237821 3.942114 2.719039 2.276547 0.000000 4.903360 4.323191 4.213718 2.265695 2.255169 0.000000 2.755158 3.711290 2.990496 3.694973 2.734102 3.003586 0.000000 5.263283 4.216191 5.694231 3.781836 5.267142 3.550331 4.725668 0.000000 3.159339 3.015022 3.861622 3.196021 3.793162 2.797010 2.400883 2.439835 0.000000 2.458913 2.498162 2.465291 2.484353 2.467077 2.455929 1.450932 3.680348 1.560747 0.000000 2.931588 3.481453 4.478706 4.593431 5.051491 4.312928 2.983800 3.288681 1.566588 2.610348 0.000000 4.439485 4.881947 6.002172 5.724908 6.265582 5.089953 4.171026 3.353389 2.579867 3.941875 1.544987 0.000000 1.402687 1.408126 1.416716 2.874556 3.107919 3.805003 2.452785 4.540181 2.633907 1.571152 3.119693 4.645163 0.000000 3.799858 3.154619 2.835708 1.408057 1.415916 1.402226 2.448927 3.858707 2.568971 1.571606 3.986731 5.124045 2.568390 0.000000 4.992913 5.771284 6.905954 7.074607 7.543404 6.571675 5.215251 4.747940 3.958604 5.145653 2.561214 1.545698 5.559221 6.483956 0.000000 4.051146 3.005752 4.501157 3.005871 4.446206 3.171373 3.809917 1.251826 1.536256 2.618468 2.515747 3.137271 3.305846 3.045891 4.502090 0.000000 6.529186 7.196515 8.386054 8.281651 8.795382 7.568072 6.501169 5.463779 5.155682 6.471621 3.947162 2.575827 7.030393 7.691816 1.545716 5.532622 0.000000 7.379402 8.239333 9.412079 9.615977 10.078750 9.007931 7.658135 6.912298 6.496465 7.708300 5.134845 3.955083 8.084482 9.030052 2.573812 6.903693 1.543821 0.000000 4.040665 4.052588 4.591770 3.628060 3.902885 2.457024 2.498574 2.553299 1.105470 2.128726 2.172050 2.663453 3.524339 2.764592 4.145284 2.141988 5.123912 6.553123 0.000000 2.592429 3.837225 4.310065 5.007911 4.988720 4.594494 2.518267 4.283505 2.178137 2.670684 1.104946 2.176795 3.107983 4.178715 2.812346 3.454645 4.239910 5.267849 2.599016 0.000000 2.654612 3.008960 4.393031 4.744303 5.477554 4.962482 3.648410 3.577940 2.213269 3.030267 1.108159 2.184097 2.995896 4.409568 2.772652 2.684218 4.229452 5.237411 3.088747 1.780538 0.000000 4.969999 5.531116 6.351786 5.937879 6.203668 4.872244 4.062736 3.636699 2.813819 4.100791 2.177476 1.109171 5.091371 5.146245 2.180549 3.581770 2.801192 4.240083 2.448748 2.500831 3.095082 0.000000 5.044024 5.008024 6.423077 5.681324 6.575945 5.159074 4.839109 2.675695 2.807424 4.330408 2.194657 1.107328 5.039638 5.299616 2.180060 2.790925 2.806880 4.246678 2.901539 3.099947 2.575257 1.773265 0.000000 4.860432 5.497463 6.862076 7.158773 7.835079 7.002031 5.637294 4.916571 4.249136 5.373711 2.800228 2.183501 5.499847 6.745357 1.110157 4.572969 2.179143 2.801695 4.682290 3.169247 2.551983 3.097725 2.535433 0.000000 4.771457 5.969949 6.785245 7.359103 7.518397 6.790203 4.977931 5.500288 4.248783 5.183042 2.779722 2.183936 5.537738 6.619913 1.110038 5.092484 2.179684 2.797769 4.413366 2.574779 3.067884 2.541121 3.096994 1.776871 0.000000 3.859441 2.305112 4.187492 2.857922 4.615379 3.772774 4.267375 2.060842 2.269917 2.905970 3.020259 3.854428 3.055421 3.296151 5.023087 1.114060 6.150515 7.405187 3.118728 3.918084 2.780537 4.485842 3.508858 4.858011 5.601566 0.000000 6.955797 7.283822 8.693684 8.252236 9.019930 7.614849 6.949477 5.075374 5.273439 6.716094 4.244065 2.802696 7.298261 7.810471 2.178769 5.343805 1.108898 2.182021 5.251377 4.780559 4.444750 3.122768 2.577397 2.531189 3.093645 5.940409 0.000000 6.893165 7.643982 8.631099 8.421738 8.742324 7.414916 6.423615 5.635819 5.268612 6.561025 4.227664 2.798564 7.324561 7.697840 2.178223 5.789061 1.109027 2.181764 5.007643 4.407642 4.757719 2.565862 3.125291 3.092966 2.534715 6.557636 1.774312 0.000000 3.024559 4.023393 2.699362 3.839371 2.344228 3.311901 0.994836 5.542692 3.293541 2.027969 3.920021 5.155972 2.669397 2.602681 6.145795 4.592067 7.452443 8.561392 3.403567 3.387453 4.475527 5.039784 5.824540 6.531741 5.833248 4.929286 7.930646 7.363804 0.000000 7.276227 8.422395 9.366859 9.864483 10.097172 9.200573 7.536208 7.478048 6.713701 7.772280 5.287118 4.279079 8.112563 9.164738 2.842116 7.336801 2.198332 1.106356 6.757878 5.186341 5.442103 4.463869 4.811500 3.168075 2.612736 7.845978 3.108410 2.546845 8.377850 0.000000 8.441303 9.228259 10.432039 10.470664 10.960834 9.752281 8.571203 7.546453 7.350231 8.628531 6.075821 4.772516 9.092379 9.885531 3.536791 7.683586 2.202670 1.105330 7.308879 6.251353 6.233108 4.925646 4.932903 3.816439 3.814991 8.236508 2.527565 2.529421 9.489113 1.786887 0.000000 7.332474 8.091852 9.421920 9.717529 10.338183 9.362605 7.989969 7.062139 6.715951 7.902390 5.298139 4.280650 8.085767 9.258533 2.840420 6.987287 2.198541 1.106419 6.940702 5.506244 5.166009 4.807438 4.472289 2.614981 3.158348 7.332768 2.549560 3.108500 8.881143 1.786138 1.786655 0.000000 C10H14F6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.0962191999999 AuxInfo=1/0/N:18,17,15,12,11,16,9,10,13,14,1,2,3,4,5,6,8,7/E:(9,10)(11,12,13,14,15,16)/CRV:6.3,17.1/rA:32FFFFFFOO1CCCCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s11;s1s2s3s10;s4s5s6s10;s12;s8s9;s15;s17;s9;s11;s11;s12;s12;s15;s15;s16;s17;s17;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6603694 0.2070781 0.1874063 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= 9316 NPrTT= 48006 LenC2= 8059 LenP2D= 26020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.56D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1137.27084341613 -1137.25337023511 0.017473181016 -1137.38197527391 -0.128605038799 -1134.98815554870 2.393819725209 -1137.53536047551 -2.547204926810 -1137.64057526180 -0.105214786288 -1137.69066854883 -0.050093287025 -1137.73609983259 -0.045431283759 -1137.73771705339 -0.001617220801 -1137.73776157713 -0.000044523742 -1137.73777000432 -0.000008427187 -1137.73774720232 0.000022801993 -1137.73774738371 -0.000000181386 -1137.73774747170 -0.000000087995 -1137.73774762208 -0.000000150374 -1137.73774766331 -0.000000041232 -1137.73774766431 -0.000000001000 -1137.73774766439 -0.000000000080 -1137.73774766436 0.000000000030 -1137.73774766 19 1.132727473706e+03 -5.790396317007e+03 1.966030304639e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811887. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.89D-15 1.01D-09 XBig12= 1.19D+02 3.65D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.89D-15 1.01D-09 XBig12= 4.21D+01 1.35D+00. 96 vectors produced by pass 2 Test12= 9.89D-15 1.01D-09 XBig12= 2.33D-01 6.36D-02. 96 vectors produced by pass 3 Test12= 9.89D-15 1.01D-09 XBig12= 1.73D-04 2.02D-03. 64 vectors produced by pass 4 Test12= 9.89D-15 1.01D-09 XBig12= 3.55D-08 1.63D-05. 8 vectors produced by pass 5 Test12= 9.89D-15 1.01D-09 XBig12= 3.42D-12 1.81D-07. 3 vectors produced by pass 6 Test12= 9.89D-15 1.01D-09 XBig12= 1.10D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 459 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.876 -2.689 110.328 -0.677 6.093 102.527 184.795 -13.321 197.492 0.158 14.190 184.441 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1949.800S Thu May 4 18:53:14 2017 -24.34448 -24.34346 -24.34180 -24.34106 -24.34062 -24.34033 -18.83346 -18.79035 -10.19188 -10.19116 -10.06548 -10.01093 -9.95978 -9.92447 -9.90290 -9.89669 -9.89395 -9.88346 -1.23401 -1.22831 -1.15594 -1.15327 -1.15245 -1.14923 -1.01300 -0.98254 -0.80227 -0.74606 -0.71466 -0.68451 -0.67020 -0.62433 -0.60757 -0.58711 -0.57439 -0.56168 -0.55469 -0.55126 -0.54374 -0.53684 -0.52431 -0.51781 -0.46292 -0.44329 -0.43325 -0.43064 -0.42546 -0.42444 -0.42099 -0.41634 -0.40936 -0.40384 -0.39883 -0.39771 -0.39071 -0.38369 -0.38260 -0.38087 -0.37916 -0.37457 -0.36718 -0.36374 -0.34584 -0.33799 -0.33525 -0.31836 -0.30316 -0.29684 -0.29275 -0.28392 -0.28206 -0.22604 -0.10335 -0.04853 -0.02463 -0.00211 0.00473 0.01305 0.03052 0.03562 0.07911 0.08405 0.08711 0.10099 0.10400 0.11262 0.11555 0.13198 0.13305 0.13965 0.14559 0.15354 0.15971 0.16992 0.17341 0.17586 0.18144 0.19376 0.20001 0.20518 0.21647 0.22444 0.22818 0.23438 0.24306 0.25957 0.27250 0.27900 0.28807 0.29029 0.30053 0.30735 0.31456 0.31931 0.33366 0.33753 0.34697 0.36578 0.37346 0.38152 0.40483 0.41158 0.42795 0.44352 0.45593 0.47030 0.47510 0.47697 0.48433 0.49551 0.50476 0.51365 0.54033 0.62292 0.63083 0.66401 0.68355 0.69433 0.71014 0.72649 0.74616 0.75431 0.77504 0.79115 0.81485 0.82442 0.82992 0.84831 0.86229 0.87458 0.89785 0.91752 0.93264 0.93873 0.94847 0.96130 0.97032 0.98711 0.99422 1.01058 1.02915 1.03999 1.04646 1.05576 1.07810 1.08192 1.09677 1.10599 1.12741 1.13244 1.13718 1.15436 1.17226 1.18092 1.19175 1.20474 1.24386 1.24946 1.28808 1.32735 1.39190 1.50282 1.68458 1.71096 1.81566 1.86104 1.88850 1.92006 2.11016 2.16977 22.21868 22.33449 22.43393 22.50483 22.52185 22.58061 22.61743 22.64844 22.66776 22.68226 41.49402 41.51012 52.88943 52.90283 52.92557 52.93485 52.99501 53.03388 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 F F F F F F O O C C C C C C C C C C H H H H H H H H H H H H H H -0.128435 -0.144020 -0.141721 -0.135853 -0.148885 -0.126533 -0.402603 -0.167843 -0.155017 -0.061034 -0.431954 -0.386544 0.356860 0.369087 -0.353009 -0.118171 -0.360292 -0.695325 0.295872 0.260933 0.220905 0.198635 0.228086 0.191462 0.191166 0.222401 0.201016 0.197802 0.383286 0.210209 0.218848 0.210669 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F F F F O O C C C C C C C C C C -0.128435 -0.144020 -0.141721 -0.135853 -0.148885 -0.126533 -0.019317 -0.167843 0.140855 -0.061034 0.049884 0.040177 0.356860 0.369087 0.029620 0.104230 0.038526 -0.055598 0.00000 -4.78065546e-01 -9.13441338e-01 -5.47709951e-01 1.38875806e+02 -2.68884424e+00 1.10327857e+02 -6.76964231e-01 6.09300604e+00 1.02526756e+02 -11.8594 -0.0002 0.0008 0.0014 4.2610 6.2981 21.7826 26.5260 44.2446 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1511 25.8814 44.2049 52.8460 55.2607 68.6842 82.6635 117.7461 132.1615 141.9809 150.6238 181.0985 197.8501 221.9750 231.9958 248.8777 260.3526 272.9795 297.7516 304.0211 315.4273 344.5321 366.9761 392.3010 423.7103 446.8266 457.2249 466.2649 481.0329 496.0578 570.7500 616.9299 647.4288 711.9747 724.4181 749.8104 824.2503 856.7061 890.8183 923.6672 931.8332 976.3166 990.2186 996.7947 1014.0503 1020.3751 1030.4196 1055.3801 1070.6146 1072.5465 1078.4215 1100.7144 1113.3432 1138.9492 1151.8226 1167.4920 1198.8530 1244.9305 1250.2227 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