Gaussian 09 GINC-KIMIK2034 CBGUSER 000270193 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.15409999999986 0 1 AuxInfo=1/0/N:17,19,7,6,15,16,12,13,9,10,14,18,11,8,5,4,2,3,1/E:(5,6)(7,8)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:36OO1O1O1NCCC3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;s2s3;;s6;s5s6;s1s7;s8;s10;s11;s11;;s12s14;s13s14;s14;s1s4;s18;s6;s6;s7;s7;s9;s9;s10;s12;s13;s15;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2266.inp" -scrdir="/scratch/" chk=000270193.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270193 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 5 6 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 19 19 19 9 18 5 5 18 8 7 8 20 21 9 22 23 10 24 25 11 26 12 13 15 27 16 28 15 16 17 29 30 31 32 33 19 34 35 36 1.4607 1.3761 1.2201 1.2233 1.2096 1.4905 1.5341 1.4972 1.1135 1.1145 1.5239 1.1098 1.1172 1.3454 1.1045 1.1062 1.4676 1.1049 1.4027 1.4076 1.3958 1.0989 1.393 1.09 1.4024 1.4071 1.4929 1.0912 1.0888 1.1011 1.098 1.0991 1.4883 1.1034 1.102 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 9 2 2 3 7 7 7 8 8 20 6 6 6 9 9 22 5 5 6 1 1 1 7 7 24 8 8 11 10 10 12 11 11 15 11 11 16 15 15 16 12 12 14 13 13 14 14 14 14 31 31 32 1 1 4 18 18 18 34 34 35 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 18 3 8 8 8 20 21 20 21 21 9 22 23 22 23 23 6 10 10 7 24 25 24 25 25 11 26 26 12 13 13 15 27 27 16 28 28 16 17 17 14 29 29 14 30 30 31 32 33 32 33 33 4 19 19 34 35 36 35 36 36 118.6587 124.2268 118.0983 117.6749 111.5808 109.6926 109.7797 109.9329 110.3102 105.3591 111.7955 110.1941 109.7712 109.3439 109.4879 106.0835 114.7839 118.0606 127.1527 111.278 108.3 100.6753 111.9284 113.3079 110.7222 125.4453 119.9875 114.5667 121.4249 119.173 119.3713 120.3791 120.2591 119.3614 120.1949 119.9667 119.8372 119.3206 120.8101 119.8679 120.3219 119.0637 120.6118 120.4064 119.7813 119.8106 110.9069 112.8998 111.7669 106.7438 107.0063 107.1879 122.1611 108.8672 128.97 110.4139 112.529 110.9272 107.4471 107.3444 107.9693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 9 9 2 2 3 3 8 8 8 20 20 20 21 21 21 7 7 20 20 21 21 6 6 6 22 22 22 23 23 23 5 5 6 6 8 8 26 26 10 10 13 13 10 10 12 12 11 11 27 27 11 11 28 28 16 16 17 17 15 15 17 17 15 15 15 16 16 16 1 1 1 4 4 4 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 9 9 9 18 18 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 7 24 25 4 19 6 10 6 10 9 22 23 9 22 23 9 22 23 5 10 5 10 5 10 1 24 25 1 24 25 1 24 25 11 26 11 26 12 13 12 13 15 27 15 27 16 28 16 28 14 29 14 29 14 30 14 30 12 29 12 29 13 30 13 30 31 32 33 31 32 33 34 35 36 34 35 36 70.5289 -52.9006 -169.1061 0.4067 -179.1693 -1.3347 178.0959 178.6102 -1.9592 -177.2023 60.9822 -55.4979 -55.132 -176.9475 66.5725 60.1878 -61.6277 -178.1078 -87.0559 93.5746 151.0124 -28.3572 35.2497 -144.1198 55.6946 177.0283 -56.9021 177.998 -60.6683 65.4013 -66.173 55.1608 -178.7696 178.8598 -1.4036 -1.7888 177.9477 -51.9076 130.1227 128.3433 -49.6264 -178.1721 1.5737 -0.2063 179.5394 178.8003 -1.6093 0.7883 -179.6212 -0.2719 179.1478 179.9801 -0.6003 -0.8946 179.5787 179.5144 -0.0123 0.172 -179.2386 179.7239 0.3133 0.4118 179.9384 -179.1444 0.3822 -112.7821 6.9632 127.8996 66.7673 -173.4874 -52.5509 111.5639 -8.4843 -129.5626 -67.9745 171.9773 50.899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 56395 LenC2= 9940 LenP2D= 32266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.24D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00330 0.00421 0.00437 0.00670 0.00850 0.01063 0.01207 0.01390 0.01559 0.01813 0.02012 0.02058 0.02082 0.02094 0.02116 0.02122 0.02146 0.02304 0.02463 0.03751 0.04319 0.04411 0.04874 0.05240 0.05277 0.05715 0.05750 0.06681 0.07170 0.07281 0.07520 0.08436 0.09363 0.09764 0.11989 0.12314 0.13396 0.14319 0.15369 0.15804 0.15988 0.15998 0.15999 0.16000 0.16003 0.16009 0.16046 0.16127 0.16554 0.20650 0.21765 0.22012 0.22290 0.22923 0.23434 0.24210 0.24604 0.24938 0.24957 0.25057 0.25134 0.26580 0.28134 0.29072 0.29765 0.30681 0.31749 0.32197 0.32402 0.32492 0.32619 0.33021 0.33071 0.33152 0.33201 0.33266 0.33420 0.33556 0.33571 0.33750 0.33850 0.33914 0.33957 0.34674 0.34821 0.34921 0.35369 0.36394 0.38134 0.41193 0.41587 0.44844 0.44951 0.45363 0.47860 0.48409 0.49945 0.64004 0.74409 0.94560 0.98965 RFO step: Lambda=-2.45115935D-08. 1 2 3 0.00122975 0.00000175 0.00000000 0.00000157 0.00000002 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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.83360 2.63727 2.45296 2.44585 2.37057 2.81921 2.93513 2.84927 2.08520 2.08863 2.90313 2.09152 2.08573 2.59415 2.08738 2.08256 2.76872 2.07772 2.69595 2.70045 2.66166 2.06413 2.65518 2.07277 2.68274 2.68733 2.86598 2.07198 2.07240 2.09144 2.08426 2.08971 2.86080 2.09026 2.07990 2.07985 2.04746 2.14780 2.04094 2.09439 1.98725 1.92074 1.89167 1.89356 1.89378 1.87341 1.96866 1.90006 1.93327 1.86865 1.91537 1.87425 2.00025 2.01820 2.26350 1.97592 1.89004 1.78908 1.93044 1.94838 1.92481 2.25829 2.00327 2.02152 2.17952 2.05109 2.05187 2.10780 2.10701 2.06670 2.11717 2.07699 2.08894 2.05687 2.11757 2.10849 2.12040 2.07643 2.08611 2.11164 2.08748 2.08400 1.93859 1.94791 1.94284 1.87944 1.86628 1.88536 2.15217 1.93130 2.19947 1.90809 1.93849 1.91327 1.88395 1.88950 1.92956 1.27807 -0.86920 -2.90375 -0.00912 -3.12818 0.07652 -3.11321 -3.07649 0.01697 3.08835 1.01688 -1.04016 -1.06467 -3.13614 1.09000 0.97918 -1.09229 3.13385 -1.44747 1.75052 2.69062 -0.39457 0.66052 -2.42467 0.84220 2.96698 -1.16598 2.93189 -1.22652 0.92371 -1.32236 0.80242 2.95265 3.09399 -0.06371 -0.10448 3.02100 -0.41521 2.76776 2.74263 -0.35758 -3.12334 -0.04488 -0.02314 3.05532 -3.14144 -0.01417 0.03844 -3.11748 -0.00447 3.11344 -3.08437 0.03355 -0.02628 3.12743 3.12973 0.00025 0.01742 -3.10036 3.13482 0.01704 -0.00216 3.12734 -3.11969 0.00980 -1.98467 0.11291 2.22096 1.13202 -3.05359 -0.94554 1.52590 -0.55119 -2.68863 -1.59242 2.61369 0.47624 -0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -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 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 0.00006 -0.00008 0.00001 0.00003 0.00002 0.00004 -0.00001 -0.00006 0.00008 0.00003 -0.00006 -0.00003 0.00004 0.00001 0.00006 -0.00007 0.00003 0.00002 0.00002 -0.00001 -0.00004 -0.00001 -0.00006 0.00005 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00006 -0.00004 0.00009 0.00005 -0.00009 0.00006 -0.00021 0.00018 0.00001 -0.00005 -0.00008 -0.00008 0.00025 0.00046 -0.00038 -0.00045 -0.00017 -0.00024 -0.00008 -0.00002 -0.00013 -0.00011 -0.00005 -0.00016 -0.00010 -0.00004 -0.00015 0.00028 0.00036 0.00031 0.00039 0.00029 0.00037 0.00030 0.00035 0.00029 0.00032 0.00037 0.00032 0.00032 0.00036 0.00031 0.00040 0.00014 0.00031 0.00005 -0.00108 -0.00097 -0.00082 -0.00071 0.00016 0.00007 0.00005 -0.00004 -0.00003 -0.00008 0.00007 0.00002 -0.00012 -0.00011 -0.00004 -0.00003 -0.00012 -0.00007 -0.00007 -0.00002 0.00007 0.00006 0.00006 0.00005 0.00005 0.00000 0.00006 0.00001 -0.00054 -0.00052 -0.00054 -0.00056 -0.00054 -0.00055 -0.00432 -0.00404 -0.00404 -0.00410 -0.00382 -0.00382 2.83352 2.63727 2.45299 2.44586 2.37054 2.81911 2.93512 2.84929 2.08520 2.08862 2.90306 2.09152 2.08573 2.59416 2.08740 2.08257 2.76879 2.07770 2.69591 2.70044 2.66170 2.06415 2.65517 2.07276 2.68270 2.68732 2.86598 2.07198 2.07240 2.09143 2.08426 2.08971 2.86081 2.09022 2.07994 2.07981 2.04742 2.14768 2.04100 2.09445 1.98717 1.92074 1.89170 1.89358 1.89383 1.87340 1.96861 1.90014 1.93330 1.86859 1.91534 1.87429 2.00026 2.01826 2.26343 1.97595 1.89006 1.78910 1.93043 1.94834 1.92479 2.25823 2.00332 2.02153 2.17949 2.05109 2.05190 2.10777 2.10705 2.06669 2.11716 2.07700 2.08894 2.05687 2.11758 2.10847 2.12041 2.07643 2.08610 2.11164 2.08748 2.08400 1.93859 1.94791 1.94284 1.87945 1.86627 1.88535 2.15211 1.93127 2.19956 1.90815 1.93840 1.91333 1.88374 1.88968 1.92958 1.27801 -0.86929 -2.90383 -0.00887 -3.12772 0.07614 -3.11366 -3.07666 0.01673 3.08827 1.01686 -1.04030 -1.06479 -3.13620 1.08983 0.97907 -1.09234 3.13369 -1.44720 1.75088 2.69094 -0.39417 0.66081 -2.42430 0.84251 2.96733 -1.16569 2.93222 -1.22615 0.92403 -1.32204 0.80278 2.95296 3.09439 -0.06357 -0.10417 3.02106 -0.41629 2.76679 2.74182 -0.35829 -3.12318 -0.04481 -0.02310 3.05528 -3.14147 -0.01426 0.03851 -3.11746 -0.00459 3.11332 -3.08441 0.03351 -0.02641 3.12736 3.12966 0.00024 0.01749 -3.10030 3.13488 0.01709 -0.00211 3.12733 -3.11963 0.00981 -1.98521 0.11239 2.22042 1.13147 -3.05412 -0.94609 1.52158 -0.55523 -2.69267 -1.59652 2.60987 0.47243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.008124 0.001230 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.453723e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 5 6 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 19 19 19 9 18 5 5 18 8 7 8 20 21 9 22 23 10 24 25 11 26 12 13 15 27 16 28 15 16 17 29 30 31 32 33 19 34 35 36 1.4995 1.3956 1.2981 1.2943 1.2545 1.4919 1.5532 1.5078 1.1034 1.1053 1.5363 1.1068 1.1037 1.3728 1.1046 1.102 1.4651 1.0995 1.4266 1.429 1.4085 1.0923 1.4051 1.0969 1.4196 1.4221 1.5166 1.0964 1.0967 1.1067 1.1029 1.1058 1.5139 1.1061 1.1006 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 9 2 2 3 7 7 7 8 8 20 6 6 6 9 9 22 5 5 6 1 1 1 7 7 24 8 8 11 10 10 12 11 11 15 11 11 16 15 15 16 12 12 14 13 13 14 14 14 14 31 31 32 1 1 4 18 18 18 34 34 35 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 18 3 8 8 8 20 21 20 21 21 9 22 23 22 23 23 6 10 10 7 24 25 24 25 25 11 26 26 12 13 13 15 27 27 16 28 28 16 17 17 14 29 29 14 30 30 31 32 33 32 33 33 4 19 19 34 35 36 35 36 36 117.311 123.0596 116.9374 119.9995 113.8611 110.0501 108.385 108.4932 108.5058 107.3385 112.7962 108.8655 110.768 107.0657 109.7425 107.3869 114.6058 115.6346 129.6889 113.2121 108.2911 102.5069 110.6061 111.634 110.2833 129.3904 114.779 115.8248 124.8773 117.5188 117.5637 120.7681 120.7229 118.4131 121.3048 119.0027 119.6874 117.8502 121.3277 120.8073 121.4902 118.971 119.5251 120.988 119.6039 119.4045 111.073 111.6069 111.3164 107.6839 106.9298 108.0234 123.3103 110.6555 126.0201 109.3256 111.0671 109.6224 107.9426 108.2604 110.5559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 9 9 2 2 3 3 8 8 8 20 20 20 21 21 21 7 7 20 20 21 21 6 6 6 22 22 22 23 23 23 5 5 6 6 8 8 26 26 10 10 13 13 10 10 12 12 11 11 27 27 11 11 28 28 16 16 17 17 15 15 17 17 15 15 15 16 16 16 1 1 1 4 4 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 9 9 9 18 18 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 7 24 25 4 19 6 10 6 10 9 22 23 9 22 23 9 22 23 5 10 5 10 5 10 1 24 25 1 24 25 1 24 25 11 26 11 26 12 13 12 13 15 27 15 27 16 28 16 28 14 29 14 29 14 30 14 30 12 29 12 29 13 30 13 30 31 32 33 31 32 33 34 35 36 34 35 73.2279 -49.8017 -166.3726 -0.5228 -179.2318 4.3842 -178.3737 -176.2699 0.9722 176.9496 58.2631 -59.597 -61.0013 -179.6878 62.4522 56.1027 -62.5838 179.5561 -82.9342 100.2973 154.1614 -22.6071 37.8451 -138.9233 48.2547 169.9953 -66.8058 167.9852 -70.2743 52.9247 -75.7654 45.9752 169.1741 177.2725 -3.6503 -5.9863 173.0908 -23.7895 158.5812 157.1414 -20.4879 -178.9543 -2.5713 -1.3259 175.057 -179.9914 -0.8119 2.2024 -178.6182 -0.2563 178.3869 -176.7211 1.922 -1.506 179.1884 179.3201 0.0144 0.998 -177.6378 179.6118 0.9761 -0.1239 179.1831 -178.7453 0.5617 -113.7131 6.4693 127.2517 64.86 -174.9576 -54.1752 87.4274 -31.5807 -154.0471 -91.2387 149.7532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:17,19,7,6,15,16,12,13,9,10,14,18,11,8,5,4,2,3,1/E:(5,6)(7,8)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:36OO1O1O1NCCC3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;s2s3;;s6;s5s6;s1s7;s8;s10;s11;s11;;s12s14;s13s14;s14;s1s4;s18;s6;s6;s7;s7;s9;s9;s10;s12;s13;s15;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.349395 0.000000 6.501371 2.159681 0.000000 2.264762 6.314590 6.928791 0.000000 5.388801 1.220088 1.223334 6.042942 0.000000 2.929049 2.707723 3.630695 3.948493 2.516753 0.000000 2.464022 3.313604 4.361930 3.059408 3.299088 1.534110 0.000000 4.302258 2.328763 2.326329 4.826553 1.490480 1.497198 2.506937 0.000000 1.460694 4.424691 5.784296 2.732759 4.646364 2.532144 1.523885 3.860230 0.000000 4.938040 3.521531 2.693808 5.013352 2.432708 2.546487 3.411074 1.345360 4.751726 0.000000 4.678606 4.823193 4.157110 4.412558 3.834041 3.100898 3.796626 2.500774 4.881621 1.467591 0.000000 3.954614 5.378935 5.051518 3.172848 4.553182 3.249405 3.413471 3.144905 4.271461 2.503571 1.402668 0.000000 5.679144 5.858025 4.972954 5.459393 4.824485 4.242175 5.120304 3.613262 6.093751 2.479695 1.407554 2.425979 0.000000 5.473609 7.513200 6.963159 4.611924 6.612438 5.300872 5.684768 5.196268 6.249639 4.280265 2.813147 2.427203 2.429923 0.000000 4.434201 6.738495 6.403135 3.311700 5.927680 4.443177 4.532482 4.493398 5.080959 3.780338 2.428148 1.395784 2.798996 1.402379 0.000000 6.014400 7.121318 6.338927 5.536503 6.134212 5.205902 5.919348 4.827624 6.678819 3.761481 2.427710 2.796210 1.392967 1.407139 2.424743 0.000000 6.388703 8.974326 8.453496 5.364596 8.098031 6.664039 6.953215 6.668554 7.328889 5.772894 4.305966 3.798930 3.792622 1.492871 2.517928 2.510176 0.000000 1.376140 6.205883 7.007868 1.209634 6.019754 3.645647 3.078968 4.757893 2.440381 5.058100 4.450283 3.405609 5.375142 4.635060 3.527791 5.446216 5.379257 0.000000 2.330963 7.246035 7.963589 2.437763 7.001517 4.567614 4.371574 5.644542 3.712042 5.779917 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5.574891 4.396586 6.574967 5.652969 4.452813 6.602380 6.259238 1.513869 0.000000 2.636896 3.752227 4.492805 3.597723 3.411019 1.103442 2.192078 2.132228 2.835723 2.765352 2.942102 2.704112 4.224739 4.909752 3.859010 5.034617 6.242004 3.114948 3.808723 0.000000 3.184177 2.392872 3.864351 4.722815 2.615762 1.105255 2.171848 2.133737 2.772038 3.371251 4.180945 4.296068 5.437806 6.561363 5.566779 6.480609 7.952688 4.201204 5.055244 1.779349 0.000000 3.447258 2.679586 4.169297 4.085545 3.035152 2.179250 1.106784 2.799002 2.140809 3.928158 4.718606 4.575089 6.113899 7.036705 5.855784 7.120089 8.399383 4.183269 5.555634 3.095784 2.508291 0.000000 2.919721 3.963786 4.796590 2.654104 3.777103 2.201449 1.103720 2.837514 2.173441 3.467353 3.706533 3.152395 5.108736 5.555414 4.282751 5.872320 6.823332 3.055639 4.433353 2.558468 3.096524 1.781358 0.000000 2.123256 5.031311 6.609073 2.627002 5.408983 3.524201 2.185111 4.740256 1.104596 5.675024 5.919891 5.157183 7.328431 7.436373 6.047269 7.974314 8.525211 2.672326 4.091834 3.791371 3.820608 2.551811 2.436267 0.000000 2.044173 4.100680 6.012456 3.820133 4.727856 2.901388 2.196127 4.274874 1.102042 5.455302 5.961308 5.490426 7.357291 7.837752 6.547732 8.168362 9.044680 3.308374 4.426878 3.293821 2.659041 2.450100 3.095188 1.810696 0.000000 6.267757 3.796448 2.251131 6.404419 2.504230 3.530242 4.464332 2.087709 5.898851 1.099480 2.181509 3.478629 2.649240 4.883244 4.626175 4.044567 6.367713 6.491188 7.261673 3.806459 4.142808 4.626478 4.374309 6.611278 6.344889 0.000000 3.433028 5.067626 5.221303 2.730188 4.417688 2.693739 2.797676 2.990807 3.614048 2.835100 2.195593 1.092292 3.443499 3.440704 2.154308 3.910888 4.713477 2.995313 3.789340 2.214187 3.749115 3.717660 2.168075 4.075030 4.535843 3.862081 0.000000 7.284379 6.049389 4.549197 7.078773 4.793504 5.075308 6.084709 3.988402 7.342802 2.659665 2.182924 3.437318 1.096865 3.449974 3.905949 2.168843 4.723419 7.155513 7.532361 4.833388 5.779041 6.551412 5.782706 8.046393 7.931721 2.387980 4.356635 0.000000 4.898197 7.485960 7.383745 3.514343 6.738062 5.023576 5.130847 5.275811 5.566163 4.722810 3.449528 2.163812 3.905054 2.179851 1.096446 3.431527 2.769705 3.860778 3.885696 4.249632 5.987042 6.098817 4.409360 5.833877 6.536378 5.586248 2.459523 5.001728 0.000000 8.082131 8.205205 6.952708 7.413580 7.014440 6.628231 7.462497 5.919306 8.482979 4.642174 3.458407 3.916993 2.167778 2.180907 3.430797 1.096667 2.759199 7.556838 7.575144 6.054234 7.444863 8.156132 6.949987 9.070085 9.232244 4.717252 5.007358 2.490056 4.343056 0.000000 8.280067 9.781907 8.914099 6.932635 8.724279 7.733834 8.117309 7.417147 8.853886 6.326479 4.899511 4.476036 4.222419 2.175319 3.252849 2.910560 1.106742 7.321569 7.176500 7.031442 8.698975 8.941086 7.348707 9.164166 9.793323 6.711426 5.334656 4.988708 3.469526 2.881285 0.000000 7.152793 9.551084 9.088332 5.822541 8.649914 7.181678 7.490779 7.215898 7.948721 6.366675 4.912859 4.076014 4.638405 2.179109 2.670420 3.473737 1.102945 6.082691 5.702098 6.333020 8.096375 8.442760 6.783059 8.237839 8.879603 7.006970 4.733474 5.602866 2.422149 3.827352 1.784085 0.000000 8.003017 9.727944 8.981982 7.059042 8.712956 7.549765 8.179886 7.358944 8.791726 6.341405 4.910619 4.538510 4.188919 2.177679 3.332025 2.843648 1.105829 7.141802 6.707958 6.690573 8.377923 9.097943 7.599604 9.259181 9.622056 6.799025 5.442313 4.932983 3.607060 2.750743 1.777784 1.787201 0.000000 2.880942 7.121546 7.868102 3.002782 6.840818 4.428686 4.639140 5.469772 4.244337 5.628841 4.909394 3.805278 5.771635 4.832815 3.764293 5.733656 5.451745 2.150259 1.106118 3.444587 4.899460 5.737411 4.555673 4.730681 4.871069 6.696419 3.439277 6.719596 3.337884 6.662102 6.435625 4.989344 5.797793 0.000000 2.498720 7.479827 8.673285 3.300373 7.504268 4.987294 4.920029 6.313866 3.976789 6.797344 6.345839 5.285852 7.363107 6.587889 5.436181 7.459692 7.199589 2.168198 1.100638 4.216475 5.184495 5.913109 5.069012 4.330443 4.354114 7.885146 4.664863 8.260885 4.938346 8.413478 8.160324 6.658375 7.553580 1.784656 0.000000 3.295273 8.192065 9.097784 2.665552 8.021415 5.557834 5.284102 6.688040 4.580153 6.907062 6.167343 4.865728 7.078813 5.807584 4.652224 6.924727 6.181870 2.149935 1.100612 4.752621 6.071734 6.320785 5.042790 4.661347 5.292214 7.992227 4.310327 8.098065 3.863176 7.858837 7.043883 5.460456 6.673235 1.788228 1.809261 0.000000 0.3573019 0.2872688 0.1671175 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= 221 221 221 221 221 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 56395 LenC2= 9769 LenP2D= 31299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.48D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -897.601340126892 -897.638658146106 -0.037318019215 -895.189326996933 2.449331149173 -897.872794126406 -2.683467129473 -897.986790827586 -0.113996701180 -897.845385821585 0.141405006001 -898.068470607390 -0.223084785805 -898.088940666505 -0.020470059115 -898.093513143294 -0.004572476789 -898.095340598745 -0.001827455451 -898.095382503623 -0.000041904878 -898.095389654358 -0.000007150736 -898.095482237310 -0.000092582951 -898.095462100075 0.000020137235 -898.095486551222 -0.000024451147 -898.095487596959 -0.000001045737 -898.095487634957 -0.000000037997 -898.095487650891 -0.000000015934 -898.095487659237 -0.000000008346 -898.095487660030 -0.000000000793 -898.095487660121 -0.000000000091 -898.095487660117 0.000000000004 -898.095487660 22 8.950681302843e+02 -4.992403607677e+03 1.751611568293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.08976255e+00 4.14117321e-01 6.32668152e-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 33 34 35 36 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000555391 0.005788404 0.020840139 -0.059620963 0.075974232 0.019476592 -0.025941786 -0.087638455 -0.023809091 0.008658602 -0.014757109 -0.066642403 0.070765807 0.002558121 0.001364604 0.002797123 0.003280564 0.013826679 -0.002362971 -0.000368052 -0.012679536 -0.000580732 0.014835090 0.005385995 -0.008050242 0.007301792 -0.002395958 0.005550006 -0.021817760 -0.003282013 -0.010317252 0.000269566 0.001265896 -0.005203007 0.010840498 -0.007333359 -0.001851825 -0.008210191 0.002039825 0.006753993 0.001444717 0.000447728 0.002433046 0.003947842 -0.004419419 0.001315605 -0.002974678 0.002955916 0.012910149 -0.000018953 -0.001052585 -0.002560542 0.014712640 0.050500099 0.017373950 0.001688319 0.012177268 -0.003396939 -0.002585846 -0.005054338 0.001513244 -0.002785863 -0.005394333 0.000601370 0.001767985 0.002389572 -0.009492039 0.007679563 0.005224525 -0.002528001 -0.000382923 -0.001384443 -0.004507013 -0.001890492 -0.006020404 -0.004198628 0.005152954 0.003325106 0.005713137 -0.006930240 0.001412393 -0.002754197 -0.002715557 0.001894493 0.001889665 0.001814674 -0.001401671 0.003201780 -0.002980072 0.002856619 0.002273673 -0.003428059 -0.000977006 -0.000288955 0.003355204 -0.002202458 0.001691855 -0.000781649 0.004271626 0.000169152 -0.001566033 -0.002049239 -0.002817076 -0.000342107 -0.002573119 0.001415401 -0.000238126 -0.002983704 0.087638455 0.017902355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -898.125247581281 -898.125289106037 -0.000041524755 -898.125286238956 0.000002867080 -898.125289708633 -0.000003469676 -898.125289702273 0.000000006360 -898.125289753737 -0.000000051464 -898.125289767646 -0.000000013909 -898.125289768620 -0.000000000974 -898.125289768684 -0.000000000065 -898.125289768661 0.000000000023 -898.125289769 10 8.938715862144e+02 -4.885173443468e+03 1.698805846028e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13243 0.85928 0.95331 0.89263 0.97598 1.24247 1.19226 0.14398 0.46797 0.39617 1.13275 0.85885 0.98874 0.93537 1.17191 1.07248 1.04343 0.34702 0.29450 0.38051 1.13275 0.85884 0.98899 0.93196 1.32466 0.90955 1.05596 0.43413 0.21085 0.37822 1.13253 0.85916 0.97371 0.86669 1.30737 1.01895 1.05045 0.44896 0.37066 0.23310 1.15969 0.83047 0.89695 0.64485 1.00382 0.93900 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1.17470 0.81404 0.81477 0.22357 0.83325 0.72763 0.86091 0.04413 0.14502 0.05937 1.17417 0.81434 0.72716 0.71686 0.89862 0.93526 0.91211 0.17541 0.21390 0.18560 0.51152 0.24858 0.50655 0.24158 0.50813 0.23964 0.51284 0.23493 0.51134 0.24550 0.51444 0.25328 0.50434 0.22203 0.51694 0.22387 0.51498 0.24623 0.51454 0.23889 0.51524 0.24828 0.50602 0.25470 0.51080 0.25953 0.50708 0.25946 0.50196 0.24798 0.50459 0.24119 0.50439 0.25022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.256464 -0.225581 -0.225912 -0.261578 0.026583 -0.502080 -0.435212 0.394850 -0.322253 -0.425506 0.422821 -0.345361 -0.381224 0.432041 -0.447467 -0.371706 -0.803575 0.302621 -0.753428 0.239902 0.251865 0.252230 0.252223 0.243163 0.232283 0.273627 0.259197 0.238798 0.246575 0.236475 0.239283 0.229672 0.233470 0.250062 0.254221 0.245386 0.00000 2.40439871e+00 2.91693427e-01 5.06377307e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1114 0.7414 1.2871 6.2893 -121.9872 -102.7669 -116.3146 -13.3530 6.5311 1.1177 -8.2977 10.9227 -2.6250 -13.3530 6.5311 1.1177 156.4381 -12.6269 -15.2178 26.6163 24.6224 -13.6339 -21.4497 -8.2019 10.3000 10.2074 -4570.3452 -3391.8744 -359.3288 -14.7909 85.7466 130.9188 111.1888 45.3089 161.2979 -1237.6837 -756.7928 -683.2624 52.3195 77.0756 63.9038 0 -898.1252898 6.051E-9 1.407E-5 -6.1691038,8.1207477,-1.9516439,-9.9276108,4.8556954,0.8309825 C01 [X(C14H17N1O4)] 2.4043987 0.2916934 0.5063773 @ -0.000011335 0.000001334 -0.000029865 -0.000027150 0.000000872 0.000004178 -0.000024683 0.000007331 0.000000317 -0.000006575 0.000000578 0.000019469 0.000072546 0.000001003 -0.000021185 -0.000006721 0.000009509 0.000026173 -0.000009135 -0.000004786 -0.000015067 -0.000038350 0.000004479 -0.000002272 0.000028017 -0.000029266 0.000020913 -0.000006146 -0.000034299 -0.000021436 0.000032097 0.000007835 0.000009625 -0.000038702 -0.000004134 0.000005556 0.000000330 -0.000002992 -0.000002904 -0.000007624 0.000018075 -0.000005779 0.000025233 -0.000014262 0.000007826 -0.000004328 -0.000003958 -0.000000997 0.000007931 -0.000002086 0.000000400 -0.000012285 0.000022491 -0.000004695 0.000008505 0.000000155 0.000009397 -0.000002974 0.000002483 -0.000001425 0.000008095 -0.000000740 -0.000004140 0.000000915 0.000011283 -0.000005632 0.000003068 0.000006864 0.000002435 0.000001191 0.000005892 -0.000001732 -0.000005195 -0.000002783 0.000003071 0.000007394 0.000012088 -0.000010245 0.000009297 0.000001300 -0.000002103 0.000000010 0.000001828 -0.000006905 0.000000728 -0.000002873 -0.000001600 0.000000489 0.000000672 -0.000001030 -0.000001564 0.000000876 0.000005706 -0.000000573 -0.000002732 0.000003520 -0.000000460 0.000002376 0.000001181 0.000003254 0.000006887 0.000002778 -0.000003534 -0.000008707 0.000007722 -0.000001767 -0.000012595 0.000008746 246.15409999999986 AuxInfo=1/0/N:17,19,7,6,15,16,12,13,9,10,14,18,11,8,5,4,2,3,1/E:(5,6)(7,8)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:36OO1O1O1NCCC3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;s2s3;;s6;s5s6;s1s7;s8;s10;s11;s11;;s12s14;s13s14;s14;s1s4;s18;s6;s6;s7;s7;s9;s9;s10;s12;s13;s15;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000270193 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15409999999986 0 1 AuxInfo=1/0/N:17,19,7,6,15,16,12,13,9,10,14,18,11,8,5,4,2,3,1/E:(5,6)(7,8)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:36OO1O1O1NCCC3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;s2s3;;s6;s5s6;s1s7;s8;s10;s11;s11;;s12s14;s13s14;s14;s1s4;s18;s6;s6;s7;s7;s9;s9;s10;s12;s13;s15;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32212.inp" -scrdir="/scratch/" chk=000270193-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 000270193 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000047 0.090547 0.028791 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.219246e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1394.3706887851 224 524 224 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:17,19,7,6,15,16,12,13,9,10,14,18,11,8,5,4,2,3,1/E:(5,6)(7,8)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:36OO1O1O1NCCC3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;s2s3;;s6;s5s6;s1s7;s8;s10;s11;s11;;s12s14;s13s14;s14;s1s4;s18;s6;s6;s7;s7;s9;s9;s10;s12;s13;s15;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.237577 0.000000 6.650048 2.278838 0.000000 2.333273 6.351316 7.262636 0.000000 5.411589 1.298051 1.294290 6.203454 0.000000 2.961338 2.717819 3.722556 3.982371 2.524318 0.000000 2.534643 3.222657 4.500037 3.169636 3.314493 1.553205 0.000000 4.409277 2.380156 2.414894 5.000699 1.491862 1.507769 2.565246 0.000000 1.499477 4.281045 5.892570 2.787009 4.640439 2.573248 1.536268 3.926319 0.000000 5.209833 3.589350 2.735464 5.357706 2.425320 2.607968 3.570254 1.372766 4.941490 0.000000 5.199494 4.929671 4.181533 4.922512 3.850237 3.267750 4.084000 2.565907 5.265143 1.465144 0.000000 4.358018 5.493008 5.228833 3.688054 4.632352 3.278220 3.725275 3.187258 4.634649 2.563672 1.426637 0.000000 6.505865 6.044825 4.881425 6.126623 4.857099 4.616268 5.511468 3.770214 6.675183 2.474571 1.429019 2.442158 0.000000 6.427069 7.736341 7.029115 5.461152 6.718586 5.634037 6.184783 5.358003 6.973152 4.342823 2.879909 2.467426 2.460479 0.000000 5.102616 6.896701 6.551642 4.048964 6.022911 4.590176 4.945963 4.580023 5.635727 3.837750 2.464755 1.408491 2.809143 1.419646 0.000000 7.017136 7.340268 6.279222 6.345909 6.195916 5.618192 6.395828 5.000931 7.398438 3.780536 2.470386 2.820357 1.405059 1.422074 2.433914 0.000000 7.454506 9.233669 8.536577 6.282978 8.232749 7.038745 7.503864 6.858699 8.145937 5.859002 4.396487 3.859968 3.850233 1.516610 2.560152 2.555690 0.000000 1.395582 6.174720 7.264611 1.254451 6.119825 3.668268 3.171331 4.910902 2.473130 5.399626 5.030038 3.888320 6.237271 5.673612 4.307069 6.498620 6.523199 0.000000 2.393735 7.253845 8.240809 2.469619 7.129305 4.629048 4.501235 5.834058 3.795758 6.166874 5.574891 4.396585 6.574967 5.652969 4.452813 6.602380 6.259238 1.513868 0.000000 2.636895 3.752227 4.492806 3.597723 3.411019 1.103442 2.192078 2.132228 2.835723 2.765352 2.942102 2.704112 4.224739 4.909752 3.859010 5.034616 6.242004 3.114947 3.808722 0.000000 3.184177 2.392872 3.864352 4.722816 2.615762 1.105255 2.171847 2.133737 2.772038 3.371250 4.180945 4.296068 5.437806 6.561364 5.566779 6.480609 7.952688 4.201204 5.055244 1.779350 0.000000 3.447258 2.679586 4.169298 4.085545 3.035152 2.179250 1.106783 2.799002 2.140809 3.928158 4.718606 4.575088 6.113899 7.036705 5.855784 7.120088 8.399383 4.183268 5.555633 3.095783 2.508291 0.000000 2.919720 3.963786 4.796591 2.654104 3.777103 2.201449 1.103720 2.837514 2.173441 3.467354 3.706533 3.152394 5.108737 5.555414 4.282751 5.872320 6.823331 3.055638 4.433352 2.558468 3.096524 1.781358 0.000000 2.123256 5.031310 6.609073 2.627003 5.408983 3.524201 2.185111 4.740257 1.104596 5.675024 5.919890 5.157183 7.328432 7.436373 6.047269 7.974314 8.525212 2.672326 4.091834 3.791371 3.820607 2.551811 2.436267 0.000000 2.044173 4.100680 6.012456 3.820134 4.727856 2.901388 2.196127 4.274874 1.102042 5.455302 5.961308 5.490426 7.357292 7.837753 6.547732 8.168362 9.044681 3.308375 4.426878 3.293821 2.659040 2.450100 3.095188 1.810696 0.000000 6.267758 3.796448 2.251131 6.404420 2.504230 3.530242 4.464332 2.087708 5.898852 1.099481 2.181509 3.478629 2.649241 4.883245 4.626176 4.044567 6.367713 6.491189 7.261673 3.806460 4.142809 4.626479 4.374310 6.611279 6.344890 0.000000 3.433028 5.067626 5.221304 2.730188 4.417688 2.693739 2.797676 2.990807 3.614048 2.835100 2.195593 1.092292 3.443499 3.440705 2.154309 3.910888 4.713478 2.995313 3.789339 2.214187 3.749115 3.717660 2.168075 4.075030 4.535843 3.862082 0.000000 7.284380 6.049389 4.549197 7.078773 4.793504 5.075309 6.084710 3.988402 7.342802 2.659666 2.182925 3.437319 1.096865 3.449975 3.905949 2.168843 4.723419 7.155513 7.532361 4.833389 5.779041 6.551412 5.782707 8.046394 7.931721 2.387980 4.356636 0.000000 4.898197 7.485960 7.383745 3.514342 6.738062 5.023576 5.130847 5.275811 5.566163 4.722811 3.449528 2.163812 3.905054 2.179851 1.096446 3.431527 2.769705 3.860778 3.885696 4.249632 5.987042 6.098817 4.409359 5.833877 6.536378 5.586248 2.459523 5.001728 0.000000 8.082132 8.205205 6.952709 7.413580 7.014441 6.628231 7.462497 5.919306 8.482980 4.642175 3.458408 3.916994 2.167779 2.180907 3.430797 1.096668 2.759199 7.556838 7.575144 6.054235 7.444864 8.156132 6.949988 9.070086 9.232244 4.717253 5.007359 2.490056 4.343056 0.000000 8.280068 9.781908 8.914100 6.932635 8.724279 7.733835 8.117309 7.417147 8.853886 6.326480 4.899511 4.476036 4.222419 2.175320 3.252849 2.910561 1.106742 7.321569 7.176500 7.031442 8.698976 8.941086 7.348707 9.164166 9.793324 6.711426 5.334657 4.988708 3.469526 2.881286 0.000000 7.152793 9.551083 9.088332 5.822541 8.649914 7.181678 7.490779 7.215897 7.948721 6.366676 4.912859 4.076014 4.638405 2.179109 2.670419 3.473737 1.102944 6.082691 5.702098 6.333020 8.096375 8.442760 6.783059 8.237839 8.879603 7.006971 4.733474 5.602866 2.422149 3.827352 1.784085 0.000000 8.003017 9.727943 8.981982 7.059042 8.712956 7.549765 8.179886 7.358943 8.791726 6.341405 4.910619 4.538510 4.188919 2.177678 3.332025 2.843648 1.105829 7.141802 6.707958 6.690573 8.377923 9.097943 7.599604 9.259182 9.622056 6.799025 5.442313 4.932983 3.607060 2.750742 1.777784 1.787201 0.000000 2.880942 7.121546 7.868102 3.002783 6.840818 4.428686 4.639141 5.469772 4.244337 5.628841 4.909394 3.805278 5.771635 4.832815 3.764293 5.733656 5.451745 2.150259 1.106118 3.444587 4.899460 5.737411 4.555672 4.730682 4.871070 6.696420 3.439277 6.719597 3.337884 6.662102 6.435626 4.989344 5.797793 0.000000 2.498720 7.479827 8.673285 3.300373 7.504268 4.987294 4.920029 6.313866 3.976789 6.797344 6.345839 5.285852 7.363108 6.587890 5.436181 7.459692 7.199589 2.168198 1.100638 4.216475 5.184496 5.913109 5.069012 4.330443 4.354114 7.885147 4.664863 8.260885 4.938346 8.413478 8.160324 6.658375 7.553580 1.784656 0.000000 3.295274 8.192065 9.097784 2.665552 8.021415 5.557834 5.284103 6.688041 4.580154 6.907062 6.167343 4.865728 7.078813 5.807584 4.652224 6.924727 6.181870 2.149935 1.100612 4.752621 6.071734 6.320785 5.042790 4.661348 5.292215 7.992227 4.310327 8.098066 3.863176 7.858837 7.043882 5.460456 6.673235 1.788228 1.809262 0.000000 C14H17NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:17,19,7,6,15,16,12,13,9,10,14,18,11,8,5,4,2,3,1/E:(5,6)(7,8)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:36OO1O1O1NCCC3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;s2s3;;s6;s5s6;s1s7;s8;s10;s11;s11;;s12s14;s13s14;s14;s1s4;s18;s6;s6;s7;s7;s9;s9;s10;s12;s13;s15;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3573019 0.2872688 0.1671175 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= 11026 NPrTT= 56395 LenC2= 9769 LenP2D= 31299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.48D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -897.614169271019 -897.653354482429 -0.039185211410 -895.265552304740 2.387802177689 -897.849873359437 -2.584321054697 -897.985013793171 -0.135140433734 -897.897610716564 0.087403076607 -898.084706104124 -0.187095387560 -898.113613880231 -0.028907776108 -898.122431982870 -0.008818102639 -898.125274374729 -0.002842391858 -898.125392760413 -0.000118385684 -898.125404480815 -0.000011720402 -898.125283274097 0.000121206718 -898.125277983371 0.000005290726 -898.125284229539 -0.000006246168 -898.125284170481 0.000000059057 -898.125284414130 -0.000000243649 -898.125284457111 -0.000000042981 -898.125284466889 -0.000000009778 -898.125284467285 -0.000000000396 -898.125284467302 -0.000000000017 -898.125284467280 0.000000000022 -898.125284467 22 8.938717457025e+02 -4.885173733057e+03 1.698806014102e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238432. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 1.15D+03 2.85D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 4.29D+02 4.53D+00. 108 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 1.76D+00 1.50D-01. 108 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 7.34D-04 4.36D-03. 72 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 9.86D-08 3.47D-05. 9 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 8.65D-12 3.70D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 1.67D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 515 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.857 -18.941 182.241 -0.294 2.990 103.467 632.399 -25.725 357.999 -20.255 6.933 190.640 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2759.800S 2018-03-17T09:12:50.000+01:00 -18.81380 -18.78947 -18.78798 -18.76974 -14.19729 -10.04041 -9.97001 -9.96445 -9.94007 -9.93984 -9.93846 -9.92676 -9.92474 -9.92208 -9.92110 -9.91912 -9.91696 -9.91276 -9.90781 -1.09555 -1.01489 -0.94006 -0.93784 -0.80513 -0.78098 -0.73472 -0.72231 -0.69492 -0.69188 -0.66315 -0.64201 -0.61065 -0.57733 -0.56740 -0.54337 -0.50453 -0.49504 -0.47815 -0.46592 -0.45758 -0.44695 -0.44217 -0.43416 -0.42931 -0.42494 -0.41946 -0.40332 -0.39904 -0.38956 -0.38842 -0.38205 -0.37673 -0.36305 -0.35902 -0.35610 -0.34819 -0.33708 -0.32980 -0.32344 -0.31450 -0.31201 -0.30296 -0.27779 -0.26639 -0.25697 -0.24767 -0.24557 -0.23553 -0.22667 -0.22074 -0.13331 -0.06689 -0.05762 -0.05467 -0.00470 0.03675 0.05664 0.06228 0.08009 0.08613 0.08807 0.09629 0.10301 0.11232 0.11793 0.12180 0.12971 0.13357 0.13887 0.13961 0.14648 0.15319 0.15627 0.15995 0.16557 0.16652 0.16796 0.17346 0.18630 0.19173 0.20241 0.20974 0.21409 0.22396 0.22654 0.23279 0.23458 0.24671 0.25333 0.25836 0.26035 0.26885 0.27129 0.28329 0.29410 0.29544 0.30636 0.31520 0.32106 0.32987 0.33511 0.33877 0.34450 0.35279 0.36194 0.36838 0.37264 0.37866 0.38315 0.38980 0.39975 0.41088 0.41182 0.41848 0.42624 0.43408 0.43716 0.44948 0.46784 0.48025 0.48823 0.49459 0.50302 0.52241 0.52587 0.53767 0.55428 0.55638 0.56684 0.58033 0.60374 0.61627 0.62287 0.63439 0.64237 0.65125 0.68364 0.69102 0.71051 0.71982 0.73168 0.75268 0.77383 0.78623 0.81343 0.82321 0.83380 0.85461 0.86828 0.87841 0.88924 0.89355 0.91989 0.94646 0.95465 0.96677 0.98902 1.00370 1.01047 1.03155 1.04943 1.05416 1.07234 1.08699 1.09678 1.10627 1.12117 1.12290 1.14130 1.16373 1.17287 1.20312 1.24392 1.25972 1.27422 1.29947 1.32746 1.37496 1.41318 1.43533 1.50539 1.61358 1.65294 1.70488 1.74429 22.30594 22.35410 22.46187 22.50569 22.55068 22.56451 22.59730 22.61461 22.62809 22.64826 22.65738 22.70349 22.72656 22.77717 31.34179 41.46750 41.49381 41.52643 41.55991 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.256439 -0.225588 -0.225918 -0.261543 0.026551 -0.502105 -0.435171 0.395011 -0.322219 -0.425559 0.422682 -0.345304 -0.381225 0.432062 -0.447497 -0.371645 -0.803595 0.302535 -0.753424 0.239896 0.251855 0.252207 0.252226 0.243165 0.232264 0.273623 0.259236 0.238783 0.246577 0.236467 0.239288 0.229671 0.233475 0.250062 0.254212 0.245384 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N C C C C C C C C C C C C C C -0.256439 -0.225588 -0.225918 -0.261543 0.026551 -0.010353 0.069261 0.395011 0.153210 -0.151937 0.422682 -0.086067 -0.142443 0.432062 -0.200920 -0.135178 -0.101161 0.302535 -0.003767 0.00000 -2.07515776e+00 1.20341516e+00 -6.07545798e-01 2.93857236e+02 -1.89410072e+01 1.82240942e+02 -2.94008296e-01 2.98966068e+00 1.03467268e+02 -34.7553 -6.4904 -0.0004 -0.0003 -0.0002 3.7092 9.1431 23.3294 29.3803 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 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|A|A|A|A|A|A|A|A|A|A|A|A -34.5508 23.2896 29.2866 41.6419 49.4740 55.8172 64.3592 71.2809 71.8842 110.3473 167.8421 173.3401 189.6786 208.8847 244.6925 268.5832 299.8774 341.6870 358.0924 375.9415 394.6277 412.7082 468.9906 471.1830 514.4390 527.6727 569.3712 582.0210 627.5475 636.9809 661.7970 690.2743 725.9071 735.3818 771.4029 778.9791 820.4734 840.8588 845.4344 854.1189 871.4033 906.1098 944.0011 972.9925 984.5501 987.1230 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