Gaussian 09 GINC-KIMIK2029 CBGUSER 000144656 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.1449999999998 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,17,19,18,20,21,22,1,2,3,4,5,7,6,8/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20,21,22)/rA:50OOOOOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3;s4s11;s1;s2;s3;s4;s5s13;s6s15;s7s14;s8s16;s5s6;s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s18;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27509.inp" -scrdir="/scratch/" chk=000144656.chk nprocshared=4 mem=7GB #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 000144656 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 9 13 10 14 11 15 12 16 17 21 18 21 19 22 20 22 10 23 24 25 26 12 27 28 29 30 17 31 32 19 33 34 18 35 36 20 37 38 39 40 41 43 42 44 45 46 47 48 49 50 1.4281 1.4287 1.4291 1.4286 1.4267 1.4278 1.4278 1.4274 1.4266 1.4255 1.4289 1.4279 1.4286 1.4273 1.4277 1.4269 1.5205 1.0953 1.0958 1.0953 1.0958 1.5204 1.0953 1.0958 1.0953 1.0959 1.5205 1.0958 1.0953 1.521 1.0953 1.0961 1.5197 1.0954 1.0954 1.5206 1.0954 1.0955 1.0958 1.0952 1.0951 1.0961 1.0954 1.0952 1.0953 1.0956 1.0971 1.095 1.0958 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 9 10 11 12 17 18 19 20 1 1 1 10 10 23 2 2 2 9 9 25 3 3 3 12 12 27 4 4 4 11 11 29 1 1 1 17 17 31 2 2 2 19 19 33 3 3 3 18 18 35 4 4 4 20 20 37 5 5 5 13 13 39 6 6 6 15 15 41 7 7 7 14 14 42 8 8 8 16 16 45 5 5 5 6 6 47 7 7 7 8 8 49 1 2 3 4 5 6 7 8 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 13 14 15 16 21 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 17 31 32 31 32 32 19 33 34 33 34 34 18 35 36 35 36 36 20 37 38 37 38 38 13 39 40 39 40 40 15 41 43 41 43 43 14 42 44 42 44 44 16 45 46 45 46 46 6 47 48 47 48 48 8 49 50 49 50 50 111.7313 111.5657 112.0991 111.9179 112.0853 111.925 112.5836 112.4222 108.4879 109.0228 109.3084 109.7476 110.4715 109.7719 108.6355 109.0051 109.2572 109.6451 110.5125 109.7556 108.2551 109.6708 108.9504 110.0543 110.1609 109.7216 108.3535 109.7523 108.8215 109.899 110.2883 109.7005 108.4801 108.9778 109.4845 110.3347 109.8081 109.7302 108.7892 109.0076 109.3396 109.9114 110.107 109.6623 107.8244 109.7491 108.8684 109.6356 110.8947 109.8347 108.4057 109.7482 108.7917 109.687 110.4794 109.7051 108.2521 109.0513 109.4799 110.2854 109.9819 109.7614 108.6004 108.7995 109.8953 110.188 109.7965 109.5416 108.2288 109.2015 109.5153 110.4844 109.596 109.7878 108.4976 109.5809 109.2108 109.7746 110.0793 109.6767 111.3271 111.0583 108.6514 109.8595 107.2122 108.6088 114.5471 108.0955 109.4428 109.4076 108.1462 106.9417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 13 13 13 9 9 9 14 14 14 10 10 10 15 15 15 11 11 11 16 16 16 12 12 12 21 21 21 17 17 17 21 21 21 18 18 18 22 22 22 19 19 19 22 22 22 20 20 20 1 1 1 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 1 1 1 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 9 9 9 13 13 13 10 10 10 14 14 14 11 11 11 15 15 15 12 12 12 16 16 16 17 17 17 21 21 21 18 18 18 21 21 21 19 19 19 22 22 22 20 20 20 22 22 22 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 10 23 24 17 31 32 9 25 26 19 33 34 12 27 28 18 35 36 11 29 30 20 37 38 13 39 40 6 47 48 15 41 43 5 47 48 14 42 44 8 49 50 16 45 46 7 49 50 2 25 26 2 25 26 2 25 26 4 29 30 4 29 30 4 29 30 5 39 40 5 39 40 5 39 40 7 42 44 7 42 44 7 42 44 6 41 43 6 41 43 6 41 43 8 45 46 8 45 46 8 45 46 -178.9401 61.5798 -58.4161 -178.2456 61.5961 -58.4274 -178.9321 61.6353 -58.2995 -175.3636 64.7898 -55.0822 178.2273 58.1362 -61.9725 171.7714 52.3995 -67.8444 176.0652 56.0551 -63.9981 173.8664 54.0849 -65.9532 -178.6788 61.3143 -58.7893 -174.2235 -51.4638 67.9331 -168.8988 71.1537 -48.778 74.7057 -48.7399 -166.5851 174.5672 -65.1116 55.1376 66.5019 -171.2526 -55.1202 177.8067 57.962 -62.1969 66.3668 -55.1628 -171.3042 71.9978 -168.9706 -47.856 -168.9774 -49.9458 71.1687 -47.8021 71.2295 -167.6559 63.767 -176.3147 -55.2479 -176.3822 -56.4639 64.6029 -55.2706 64.6476 -174.2856 -66.5385 52.6924 173.8872 52.7712 172.0021 -66.8031 173.8458 -66.9233 54.2715 69.1114 -50.4053 -171.5099 -171.605 68.8784 -52.2263 -50.6944 -170.2111 68.6843 68.3671 -172.5536 -51.8151 -172.189 -53.1097 67.6288 -50.7345 68.3447 -170.9167 65.4526 -174.8238 -54.0008 -174.7276 -55.004 65.819 -53.6701 66.0536 -173.1234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 300 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 15005 LenP2D= 44695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.16D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00227 0.00322 0.00421 0.00518 0.00582 0.00632 0.00752 0.01213 0.01259 0.01319 0.01325 0.01328 0.01344 0.01456 0.01610 0.02513 0.03171 0.03348 0.04146 0.04783 0.04914 0.05265 0.05332 0.05361 0.05410 0.05414 0.05475 0.05721 0.05799 0.05887 0.05908 0.05969 0.05989 0.06014 0.06018 0.06031 0.06053 0.06092 0.06235 0.06444 0.06823 0.07969 0.08445 0.08568 0.09584 0.09753 0.10555 0.10640 0.10952 0.11080 0.11083 0.11104 0.11134 0.11152 0.11190 0.11200 0.11215 0.11267 0.11327 0.11470 0.11685 0.12491 0.12655 0.13546 0.13580 0.13634 0.13656 0.13701 0.13750 0.13861 0.14171 0.14266 0.14474 0.15145 0.15972 0.17671 0.19180 0.21795 0.21930 0.21992 0.22048 0.22086 0.22303 0.22665 0.23115 0.23695 0.23807 0.24181 0.24573 0.24631 0.25027 0.26560 0.28149 0.30064 0.30256 0.30304 0.30417 0.30740 0.31133 0.33730 0.34046 0.34101 0.34136 0.34140 0.34147 0.34152 0.34153 0.34157 0.34173 0.34178 0.34184 0.34189 0.34193 0.34196 0.34202 0.34206 0.34207 0.34211 0.34212 0.34214 0.34221 0.34231 0.34259 0.34309 0.34462 0.34672 0.35564 0.36905 0.40193 0.40642 0.40940 0.41063 0.41208 0.41226 0.41290 0.41322 0.41364 0.41390 0.41607 0.41882 0.41965 0.42328 0.44601 RFO step: Lambda=-3.56828291D-08. 1 2 0.00091224 0.00000062 0.00000044 0.00000033 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.77454 2.77420 2.76548 2.77319 2.76037 2.76478 2.76700 2.76433 2.77627 2.76635 2.79171 2.70993 2.80126 2.73392 2.78976 2.74771 2.87659 2.10555 2.09829 2.10482 2.10265 2.87540 2.10513 2.10393 2.10517 2.10030 2.88307 2.09885 2.10737 2.87499 2.10473 2.10217 2.87022 2.10633 2.10353 2.87641 2.10534 2.10246 2.09817 2.09574 2.10545 2.08570 2.08958 2.10193 2.09888 2.09040 2.11274 2.08380 2.09440 2.09558 1.94776 1.95999 1.95969 1.97231 2.05064 1.99033 1.99161 1.98909 1.90680 1.90721 1.93282 1.91333 1.90588 1.89772 1.89580 1.91003 1.94567 1.91069 1.90962 1.89187 1.88804 1.92542 1.93841 1.91871 1.90064 1.89256 1.88216 1.92545 1.92965 1.91252 1.91514 1.89892 1.89940 1.93484 1.91167 1.90849 1.91467 1.89475 1.90202 1.91443 1.93019 1.91789 1.90560 1.89372 1.90008 1.91186 1.93480 1.90270 1.91868 1.89548 1.88205 1.93106 1.92661 1.90427 1.92551 1.89441 1.92956 1.94401 1.88427 1.90304 1.90489 1.89741 1.88605 1.90548 1.93479 1.91187 1.93434 1.89116 1.87748 1.91689 1.90812 1.94370 1.91559 1.90177 1.88359 1.91095 1.92045 1.92025 1.91449 1.91390 1.97136 1.90121 1.88283 1.94088 1.82039 1.94592 1.99568 1.81261 1.95525 1.95553 1.80344 1.94607 3.09288 0.99960 -1.09044 -3.13692 1.04665 -1.04382 3.11331 1.02816 -1.06447 -2.82572 1.35716 -0.73088 -2.90251 1.28138 -0.81760 -3.12942 1.07468 -1.01678 3.06017 0.97203 -1.12923 3.01349 0.93218 -1.16512 2.30320 0.18446 -1.89743 -2.08510 0.08068 2.19556 3.00864 0.93042 -1.15164 1.17267 -0.97118 -3.07073 2.83597 -1.32905 0.75677 1.02624 -3.12060 -1.01808 -2.63194 1.56126 -0.54344 0.99910 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0.00021 0.00026 0.00023 -0.00021 -0.00024 -0.00019 0.00022 0.00016 0.00024 -0.00020 -0.00017 -0.00026 0.00056 0.00055 0.00061 0.00053 0.00051 0.00058 0.00065 0.00063 0.00070 -0.00034 -0.00037 -0.00039 -0.00039 -0.00042 -0.00044 -0.00041 -0.00044 -0.00046 0.00046 0.00041 0.00041 0.00056 0.00050 0.00051 0.00052 0.00046 0.00047 -0.00009 -0.00014 -0.00008 -0.00001 -0.00006 0.00000 -0.00012 -0.00017 -0.00011 -0.00018 -0.00027 -0.00033 -0.00014 -0.00023 -0.00029 -0.00022 -0.00032 -0.00038 -0.00007 -0.00001 -0.00011 -0.00008 -0.00002 -0.00013 -0.00012 -0.00006 -0.00016 0.00006 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00008 -0.00005 -0.00002 0.00009 -0.00004 -0.00001 -0.00006 0.00000 -0.00004 -0.00003 0.00000 0.00005 0.00002 0.00004 -0.00003 -0.00003 -0.00001 0.00003 0.00000 0.00004 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00004 -0.00002 0.00001 -0.00004 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00005 -0.00004 0.00000 0.00004 0.00002 -0.00002 0.00004 -0.00009 0.00002 0.00003 0.00000 -0.00001 0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00005 -0.00004 0.00000 0.00000 -0.00010 0.00004 -0.00003 -0.00001 0.00007 0.00002 -0.00006 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00007 0.00013 -0.00003 -0.00001 -0.00017 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00002 0.00004 -0.00027 -0.00025 -0.00023 -0.00020 -0.00019 -0.00018 0.00047 0.00047 0.00050 -0.00052 -0.00057 -0.00057 -0.00037 -0.00035 -0.00033 0.00008 0.00000 -0.00002 -0.00003 0.00002 0.00003 0.00000 -0.00004 -0.00003 0.00046 0.00052 0.00049 0.00025 0.00039 0.00044 0.00021 0.00026 0.00022 -0.00013 -0.00035 -0.00024 0.00007 0.00008 0.00008 0.00001 -0.00004 0.00001 -0.00003 -0.00003 -0.00004 -0.00013 -0.00008 -0.00012 0.00024 0.00023 0.00024 0.00019 0.00018 0.00019 0.00025 0.00024 0.00025 0.00012 0.00009 0.00007 0.00010 0.00007 0.00005 0.00008 0.00005 0.00003 0.00000 -0.00003 -0.00005 0.00001 -0.00003 -0.00005 -0.00003 -0.00006 -0.00009 0.00010 0.00011 0.00008 0.00011 0.00013 0.00009 0.00012 0.00013 0.00010 -0.00001 -0.00002 0.00004 0.00005 0.00004 0.00010 0.00004 0.00003 0.00009 -0.00009 -0.00011 -0.00007 -0.00006 -0.00008 -0.00004 -0.00007 -0.00009 -0.00005 0.00013 -0.00007 0.00007 -0.00012 -0.00002 0.00003 -0.00001 -0.00004 0.00005 -0.00012 -0.00008 0.00019 -0.00008 0.00008 -0.00004 0.00002 -0.00004 -0.00004 -0.00003 -0.00002 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00004 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00003 0.00002 -0.00013 -0.00008 -0.00007 -0.00001 0.00002 0.00000 -0.00005 -0.00005 -0.00008 -0.00007 0.00007 0.00004 0.00009 0.00000 -0.00008 -0.00004 0.00010 -0.00001 0.00002 0.00006 -0.00004 0.00001 -0.00011 0.00010 -0.00003 0.00011 -0.00006 0.00001 -0.00008 0.00004 -0.00001 0.00002 0.00005 0.00001 0.00006 -0.00009 -0.00005 0.00004 0.00002 0.00003 0.00007 -0.00008 -0.00007 0.00015 0.00001 -0.00007 0.00000 -0.00003 -0.00007 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00004 -0.00005 -0.00004 0.00011 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00003 -0.00020 0.00014 0.00003 -0.00010 0.00005 0.00003 0.00007 0.00002 -0.00006 0.00000 0.00001 0.00001 0.00004 0.00001 -0.00008 0.00002 0.00013 0.00012 -0.00009 -0.00022 0.00003 -0.00005 -0.00003 -0.00004 -0.00002 0.00004 0.00010 -0.00085 -0.00085 -0.00088 -0.00057 -0.00068 -0.00066 0.00074 0.00066 0.00071 -0.00098 -0.00110 -0.00104 -0.00084 -0.00072 -0.00067 0.00046 0.00036 0.00048 0.00033 0.00040 0.00045 0.00024 0.00022 0.00027 0.00084 0.00091 0.00088 0.00045 0.00045 0.00063 0.00029 0.00053 0.00046 -0.00016 -0.00028 -0.00014 0.00029 0.00034 0.00031 -0.00020 -0.00027 -0.00019 0.00019 0.00013 0.00021 -0.00033 -0.00025 -0.00038 0.00081 0.00078 0.00086 0.00072 0.00069 0.00077 0.00090 0.00087 0.00095 -0.00022 -0.00028 -0.00032 -0.00030 -0.00035 -0.00039 -0.00033 -0.00039 -0.00043 0.00046 0.00037 0.00035 0.00057 0.00048 0.00046 0.00049 0.00040 0.00038 0.00001 -0.00002 0.00000 0.00010 0.00007 0.00009 0.00000 -0.00003 -0.00001 -0.00019 -0.00029 -0.00029 -0.00009 -0.00019 -0.00019 -0.00018 -0.00028 -0.00028 -0.00016 -0.00012 -0.00018 -0.00015 -0.00010 -0.00017 -0.00019 -0.00015 -0.00021 2.77468 2.77413 2.76555 2.77308 2.76035 2.76480 2.76699 2.76429 2.77633 2.76623 2.79162 2.71012 2.80117 2.73400 2.78972 2.74773 2.87655 2.10551 2.09826 2.10481 2.10264 2.87534 2.10513 2.10393 2.10517 2.10030 2.88301 2.09884 2.10738 2.87499 2.10474 2.10221 2.87018 2.10635 2.10352 2.87638 2.10535 2.10246 2.09817 2.09574 2.10552 2.08572 2.08958 2.10192 2.09888 2.09040 2.11272 2.08377 2.09436 2.09555 1.94778 1.95986 1.95961 1.97224 2.05063 1.99035 1.99161 1.98904 1.90675 1.90713 1.93276 1.91340 1.90591 1.89782 1.89580 1.90995 1.94563 1.91079 1.90962 1.89189 1.88810 1.92538 1.93842 1.91861 1.90074 1.89253 1.88226 1.92539 1.92965 1.91244 1.91518 1.89891 1.89942 1.93489 1.91168 1.90854 1.91458 1.89471 1.90206 1.91445 1.93022 1.91796 1.90551 1.89365 1.90023 1.91187 1.93473 1.90270 1.91865 1.89541 1.88209 1.93105 1.92662 1.90428 1.92551 1.89437 1.92951 1.94397 1.88438 1.90303 1.90489 1.89740 1.88602 1.90550 1.93482 1.91167 1.93448 1.89119 1.87738 1.91694 1.90815 1.94377 1.91561 1.90171 1.88359 1.91097 1.92046 1.92030 1.91450 1.91383 1.97139 1.90134 1.88294 1.94079 1.82017 1.94595 1.99563 1.81258 1.95521 1.95551 1.80348 1.94617 3.09203 0.99875 -1.09132 -3.13749 1.04598 -1.04447 3.11405 1.02883 -1.06376 -2.82670 1.35606 -0.73192 -2.90335 1.28066 -0.81828 -3.12896 1.07504 -1.01630 3.06050 0.97243 -1.12878 3.01373 0.93240 -1.16485 2.30404 0.18537 -1.89655 -2.08465 0.08113 2.19619 3.00892 0.93095 -1.15117 1.17251 -0.97145 -3.07086 2.83626 -1.32872 0.75707 1.02604 -3.12088 -1.01827 -2.63175 1.56139 -0.54323 0.99877 -1.05757 3.12841 1.46568 -2.73281 -0.66181 -2.72809 -0.64339 1.42761 -0.65054 1.43416 -2.77802 1.29503 -2.89190 -0.80798 -2.88474 -0.78849 1.29542 -0.81365 1.28261 -2.91666 -1.49710 0.64561 2.71593 0.61882 2.76153 -1.45134 2.69487 -1.44561 0.62471 1.35122 -0.75013 -2.85756 -2.83371 1.34813 -0.75930 -0.75876 -2.86010 1.31565 1.34562 -2.86351 -0.77768 -2.85267 -0.77861 1.30722 -0.77686 1.29720 -2.90016 1.20586 -2.99317 -0.88642 -2.97904 -0.89490 1.21186 -0.89944 1.18471 -2.99172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.003635 0.000912 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.745224e-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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 9 13 10 14 11 15 12 16 17 21 18 21 19 22 20 22 10 23 24 25 26 12 27 28 29 30 17 31 32 19 33 34 18 35 36 20 37 38 39 40 41 43 42 44 45 46 47 48 49 50 1.4682 1.468 1.4634 1.4675 1.4607 1.4631 1.4642 1.4628 1.4691 1.4639 1.4773 1.434 1.4824 1.4467 1.4763 1.454 1.5222 1.1142 1.1104 1.1138 1.1127 1.5216 1.114 1.1134 1.114 1.1114 1.5257 1.1107 1.1152 1.5214 1.1138 1.1124 1.5189 1.1146 1.1131 1.5221 1.1141 1.1126 1.1103 1.109 1.1142 1.1037 1.1058 1.1123 1.1107 1.1062 1.118 1.1027 1.1083 1.1089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 9 10 11 12 17 18 19 20 1 1 1 10 10 23 2 2 2 9 9 25 3 3 3 12 12 27 4 4 4 11 11 29 1 1 1 17 17 31 2 2 2 19 19 33 3 3 3 18 18 35 4 4 4 20 20 37 5 5 5 13 13 39 6 6 6 15 15 41 7 7 7 14 14 42 8 8 8 16 16 45 5 5 5 6 6 47 7 7 7 8 8 49 1 2 3 4 5 6 7 8 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 13 14 15 16 21 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 17 31 32 31 32 32 19 33 34 33 34 34 18 35 36 35 36 36 20 37 38 37 38 38 13 39 40 39 40 40 15 41 43 41 43 43 14 42 44 42 44 44 16 45 46 45 46 46 6 47 48 47 48 48 8 49 50 49 50 50 111.5983 112.2991 112.2822 113.005 117.493 114.0378 114.1108 113.9664 109.2515 109.2749 110.7426 109.626 109.1987 108.7315 108.6214 109.4367 111.4785 109.4746 109.4133 108.396 108.1768 110.3185 111.063 109.9343 108.8986 108.4356 107.8396 110.32 110.5605 109.5795 109.7296 108.7999 108.8278 110.8581 109.5305 109.3484 109.7023 108.5614 108.9776 109.6887 110.5918 109.8869 109.1826 108.5022 108.8667 109.5413 110.8559 109.0168 109.9322 108.6029 107.8336 110.6417 110.3866 109.1065 110.3237 108.5416 110.5559 111.3835 107.9606 109.0364 109.142 108.7135 108.063 109.176 110.8556 109.5421 110.8292 108.3552 107.5717 109.8297 109.3273 111.3659 109.7554 108.9634 107.9219 109.4895 110.0334 110.0225 109.6921 109.6587 112.9507 108.9315 107.8781 111.2043 104.3004 111.4932 114.3441 103.8548 112.0276 112.0437 103.3294 111.5015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 13 13 13 9 9 9 14 14 14 10 10 10 15 15 15 11 11 11 16 16 16 12 12 12 21 21 21 17 17 17 21 21 21 18 18 18 22 22 22 19 19 19 22 22 22 20 20 20 1 1 1 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 1 1 1 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 4 4 4 37 37 37 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 9 9 9 13 13 13 10 10 10 14 14 14 11 11 11 15 15 15 12 12 12 16 16 16 17 17 17 21 21 21 18 18 18 21 21 21 19 19 19 22 22 22 20 20 20 22 22 22 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 10 23 24 17 31 32 9 25 26 19 33 34 12 27 28 18 35 36 11 29 30 20 37 38 13 39 40 6 47 48 15 41 43 5 47 48 14 42 44 8 49 50 16 45 46 7 49 50 2 25 26 2 25 26 2 25 26 4 29 30 4 29 30 4 29 30 5 39 40 5 39 40 5 39 40 7 42 44 7 42 44 7 42 44 6 41 43 6 41 43 6 41 43 8 45 46 8 45 46 8 45 177.2089 57.2729 -62.4776 -179.7325 59.9688 -59.8063 178.3797 58.9095 -60.9898 -161.9019 77.7597 -41.8764 -166.3018 73.4177 -46.8452 -179.3026 61.5748 -58.2573 175.335 55.693 -64.6999 172.6601 53.4098 -66.7565 131.9637 10.5688 -108.715 -119.4673 4.6225 125.7962 172.3822 53.309 -65.9839 67.1891 -55.6444 -175.9397 162.4893 -76.1491 43.3595 58.7994 -178.7973 -58.3317 -150.7989 89.4535 -31.1366 57.2441 -60.5801 179.2664 83.9308 -156.6228 -37.9679 -156.3494 -36.903 81.7519 -37.3245 82.1219 -159.2232 74.2127 -165.6775 -46.2756 -165.2668 -45.1569 74.2449 -46.5996 73.5102 -167.088 -85.8039 36.9695 155.5912 35.4231 158.1965 -83.1818 154.3764 -82.8502 35.7715 77.4183 -42.9777 -163.726 -162.3654 77.2385 -43.5098 -43.474 -163.87 75.3817 77.1092 -164.05 -44.5409 -163.4411 -44.6003 74.9088 -44.5002 74.3406 -166.1504 69.1 -171.4896 -50.7777 -170.6781 -51.2678 69.4441 -51.5229 67.8875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1449999999998 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,17,19,18,20,21,22,1,2,3,4,5,7,6,8/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20,21,22)/rA:50OOOOOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3;s4s11;s1;s2;s3;s4;s5s13;s6s15;s7s14;s8s16;s5s6;s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s18;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.905081 0.000000 5.851179 5.894655 0.000000 6.425008 5.332000 2.808999 0.000000 2.840271 4.928772 4.184147 5.782124 0.000000 4.970029 6.377322 2.853806 5.342603 2.356142 0.000000 5.610214 2.873486 6.347671 4.535739 7.017326 7.897253 0.000000 6.831944 4.613008 5.314483 2.832113 7.332660 7.554183 2.401124 0.000000 1.428064 2.396463 6.758102 6.780527 4.151904 6.257313 5.041227 6.638230 0.000000 2.393427 1.429092 6.877627 6.637048 5.018479 6.821921 4.130516 6.021107 1.520526 0.000000 7.070554 6.670020 1.426712 2.391088 5.584746 4.200978 6.525002 5.009355 7.838744 7.812713 0.000000 7.214940 6.540602 2.388768 1.427764 6.008798 5.050764 5.960431 4.174316 7.765064 7.770175 1.520428 0.000000 1.428666 4.183303 6.114798 6.930900 2.388717 4.741549 6.700945 7.700576 2.364584 3.690179 7.413493 7.531529 0.000000 4.181658 1.428590 6.400441 5.597057 6.081671 7.245761 2.390333 4.344674 3.690910 2.363052 6.972955 6.883048 5.532191 0.000000 6.081537 6.444514 1.427767 4.129969 4.193868 2.395039 7.249138 6.429473 7.171766 7.270986 2.367849 3.688828 6.339013 6.896969 0.000000 6.990371 5.645947 4.142032 1.427369 6.647432 6.492756 4.322429 2.393373 7.097234 6.965954 3.687701 2.365868 7.463300 5.904138 5.512641 0.000000 2.393804 5.098764 5.585412 7.004572 1.426588 3.629273 7.548464 8.237727 3.689789 4.781052 6.981401 7.354551 1.520541 6.333666 5.534998 7.762564 0.000000 4.967246 5.884379 2.382469 4.918946 2.956587 1.428870 7.281049 6.942174 6.205083 6.451636 3.678196 4.761087 5.140248 6.515454 1.519653 6.218039 4.185921 0.000000 5.124626 2.398778 5.823110 4.535041 6.486535 7.254123 1.428554 2.942350 4.789245 3.691480 6.109434 5.881195 6.359889 1.521026 6.492312 4.760781 7.030681 6.451864 0.000000 6.426588 4.632701 4.958894 2.391693 6.719137 7.033856 2.937686 1.427745 6.260320 5.964361 4.776097 3.686761 7.072705 4.794639 6.238058 1.520593 7.636311 6.683544 3.662669 0.000000 4.148860 6.134706 4.056858 6.232663 1.425451 1.427921 8.089796 8.140125 5.517578 6.284422 5.463676 6.161836 3.686631 7.157492 3.682396 7.263631 2.365635 2.367342 7.451712 7.574559 0.000000 6.804717 4.205463 6.421701 4.151386 7.839642 8.395662 1.427292 1.426902 6.346461 5.523094 6.285160 5.541159 7.808419 3.691770 7.440898 3.693904 8.546920 7.752991 2.375706 2.372475 8.796873 0.000000 2.063635 3.338619 7.757299 7.865956 4.768178 6.999026 5.949924 7.671858 1.095262 2.153365 8.883048 8.829590 2.622999 4.498850 8.096986 8.154351 3.998899 7.026114 5.724212 7.288736 6.095240 7.293279 0.000000 2.067603 2.567440 6.648679 6.377127 4.299536 6.358894 4.749324 6.215686 1.095794 2.162921 7.649909 7.378427 2.602412 3.937230 7.260512 6.512970 4.008293 6.430074 4.790279 5.655596 5.719961 5.963691 1.792303 0.000000 3.335312 2.064361 7.839174 7.325817 6.038737 7.888982 4.194089 6.339412 2.152122 1.095341 8.697787 8.540398 4.498568 2.621174 8.302157 7.488130 5.720495 7.531135 3.981572 6.329303 7.338522 5.617793 2.420852 2.568770 0.000000 2.565037 2.067879 7.026395 7.094246 5.093501 6.799270 4.759992 6.591988 2.163461 1.095825 8.009986 8.163642 3.935675 2.598638 7.211625 7.593678 4.790521 6.300946 4.021695 6.677280 6.222555 6.127527 2.570357 3.065889 1.792214 0.000000 7.909724 7.715910 2.070526 3.343580 6.129576 4.414090 7.609919 6.007734 8.761715 8.814801 1.095251 2.157161 8.130714 8.048826 2.610341 4.505740 7.552207 4.040235 7.199996 5.729717 5.784989 7.322212 9.781450 8.573042 9.725964 8.984899 0.000000 7.296941 6.591449 2.061958 2.611092 6.089088 4.782523 6.283598 4.769157 8.015275 7.785248 1.095789 2.158912 7.824246 6.675320 2.629960 3.938867 7.435153 3.953966 5.728451 4.856989 6.001346 5.990762 9.073113 7.916988 8.645359 7.896571 1.791737 0.000000 8.259387 7.385639 3.340335 2.072489 7.101599 6.049083 6.450315 4.379960 8.747484 8.673687 2.155232 1.095303 8.607565 7.597778 4.506942 2.593067 8.449851 5.716328 6.453380 4.025441 7.213544 5.802851 9.821540 8.332459 9.391612 9.078442 2.468988 2.523602 0.000000 7.137036 6.786397 2.610462 2.061307 5.728214 4.829571 6.414631 4.773994 7.711535 7.923009 2.160576 1.095861 7.253525 7.327204 3.951758 2.642012 7.061641 4.858833 6.451678 3.979616 5.880020 6.090063 8.735527 7.234598 8.698406 8.389084 2.527456 3.067317 1.791606 0.000000 2.064032 4.273231 5.940931 6.493012 2.592436 4.824623 6.467845 7.309688 2.622864 4.002938 7.161745 7.084166 1.095843 5.687138 6.386384 6.872777 2.161248 5.359257 6.339520 6.514129 3.939609 7.479173 3.014889 2.379520 4.725728 4.496909 7.874097 7.672735 8.138178 6.696982 0.000000 2.069939 4.795644 7.201843 7.988020 3.337994 5.682294 7.411257 8.604618 2.605147 4.007726 8.507722 8.615130 1.095295 6.118087 7.375427 8.460926 2.154172 6.115001 7.102586 7.985336 4.502420 8.595532 2.383196 2.944102 4.645342 4.200941 9.216861 8.908550 9.687499 8.317502 1.791910 0.000000 4.271853 2.063900 6.458973 6.039378 6.088297 7.142573 3.338564 5.040491 4.018127 2.646725 7.088003 7.225891 5.684164 1.095264 6.733073 6.553348 6.307657 6.276541 2.155886 5.592919 7.037577 4.506226 4.749730 4.507258 3.051920 2.405431 8.128531 6.696735 7.957889 7.735367 6.025118 6.248491 0.000000 4.773125 2.068670 7.451393 6.456589 6.952626 8.266219 2.574640 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9.260077 10.285287 8.804703 1.835565 0.000000 7.803487 4.940697 7.031628 4.696205 9.836376 9.416705 2.022196 2.133582 6.769174 5.967597 6.857853 6.151675 8.812332 4.424927 7.752300 4.206609 9.945909 8.266300 3.357301 2.759141 10.283046 1.108307 7.391332 6.232172 5.683346 6.769024 7.903956 6.486930 6.529097 6.649371 8.485433 9.309873 5.349511 4.329055 7.233172 8.692471 4.911293 4.580387 10.154362 10.877060 8.744365 3.788640 7.565158 3.618153 2.872253 2.781837 10.674053 11.142990 0.000000 8.026607 4.962979 6.712589 4.514991 10.031528 9.236673 2.127479 2.021734 7.180839 6.108186 6.323365 5.874177 9.215390 3.998893 7.242545 4.395999 10.180639 7.982916 2.742068 3.350871 10.233218 1.108934 7.911553 6.856616 5.950007 6.662158 7.305008 5.690614 6.125913 6.634215 9.048355 9.800010 4.626895 3.994430 6.541506 8.067553 5.373014 4.539996 10.214963 11.199441 8.346810 3.296314 7.481577 2.419244 3.848106 3.581884 10.518327 11.115307 1.832765 0.000000 0.3228493 0.1496681 0.1156926 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= 259 259 259 259 259 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 15138 LenP2D= 45398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.49D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 263 263 263 263 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1150.18101615612 -1150.22894133645 -0.047925180329 -1150.47115605117 -0.242214714721 -1150.48659120991 -0.015435158735 -1150.49166524353 -0.005074033622 -1150.49180026695 -0.000135023422 -1150.49181344297 -0.000013176023 -1150.49192543141 -0.000111988437 -1150.49192567092 -0.000000239507 -1150.49192584187 -0.000000170958 -1150.49192591869 -0.000000076812 -1150.49192592446 -0.000000005778 -1150.49192592453 -0.000000000070 -1150.49192592453 0.000000000003 -1150.49192592 14 1.146874125830e+03 -6.691004083553e+03 2.397500027092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.98147253e-01 5.91830399e-01 -3.27443999e-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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003449623 -0.008624328 -0.023033502 0.001563844 -0.017588245 0.015632511 0.000897022 0.016045089 0.016243835 0.005402638 0.014780315 -0.017598063 -0.025443089 -0.007854139 0.001928105 0.014657796 0.000406044 0.023274210 -0.009462994 0.011934938 0.023766993 -0.011350164 -0.007825933 -0.024931847 -0.008962986 0.001638187 -0.007967456 0.007097619 -0.001497875 0.009144013 -0.008604957 0.001514289 0.007219573 0.009086978 -0.002395378 -0.006497176 0.005976077 -0.009433200 -0.001827577 -0.008336292 -0.008864664 -0.000068741 0.008421269 0.008052166 0.001733581 -0.006006199 0.010286112 -0.001630726 -0.005887281 0.009605433 0.001412259 -0.015012432 -0.002960959 -0.010474329 0.016716525 0.004110659 -0.007683505 0.013880757 -0.009131880 0.009813511 0.006201263 -0.016251159 0.005126473 -0.013070227 0.002546949 -0.000306704 0.002836942 0.013331369 0.003958643 -0.007881965 0.000774613 0.008507155 -0.003763943 0.012964057 0.001344184 0.008116352 0.005132017 -0.008180301 0.000799287 -0.013766822 0.000169531 -0.008680568 -0.002233758 -0.008991480 -0.006617857 -0.011830743 0.000479396 0.007001770 -0.005076900 0.008741848 -0.000373005 -0.004217103 0.010912073 0.008651034 0.009406426 0.005774550 0.001856371 0.000622731 -0.013288515 -0.008429661 0.009069224 -0.002356849 -0.002056557 -0.000931610 -0.013005773 0.008687602 -0.009587545 -0.002800266 0.001487158 -0.000703336 0.012898224 -0.011591815 -0.005834702 0.002694780 0.006062995 0.007661016 -0.007864476 0.010938759 0.002888671 0.007566140 0.005161818 -0.000503508 -0.011923661 0.005627215 -0.005842315 -0.003453607 -0.005741021 0.004965597 -0.001264747 -0.005114863 -0.001359281 -0.011171524 -0.005587416 0.002829491 0.010760518 0.006902244 0.003438633 0.003896779 0.006240127 0.007396195 -0.012888893 0.006849861 -0.007720525 0.006411150 -0.000038869 0.008696872 0.009873924 -0.002556786 -0.008061185 -0.010074242 0.025443089 0.009185637 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1150.52233101705 -1150.52234897440 -0.000017957349 -1150.52234895823 0.000000016176 -1150.52234912030 -0.000000162075 -1150.52234913565 -0.000000015346 -1150.52234913852 -0.000000002871 -1150.52234913859 -0.000000000075 -1150.52234913864 -0.000000000043 -1150.52234914 8 1.145262455524e+03 -6.732757599448e+03 2.419392278223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.759093 -18.757182 -18.756194 -18.754176 -18.751304 -18.750699 -18.750425 -18.742414 -9.978674 -9.977904 -9.944472 -9.941226 -9.940983 -9.940086 -9.937477 -9.936823 -9.935381 -9.934114 -9.933286 -9.929279 -9.928523 -9.921479 -0.954484 -0.949695 -0.932854 -0.927214 -0.920375 -0.913015 -0.897435 -0.895732 -0.710183 -0.701077 -0.688772 -0.668861 -0.653345 -0.635317 -0.592516 -0.581334 -0.552574 -0.542660 -0.537704 -0.533255 -0.521729 -0.519316 -0.456799 -0.454435 -0.451678 -0.447258 -0.444212 -0.439153 -0.435750 -0.429306 -0.426505 -0.418884 -0.407313 -0.396975 -0.389688 -0.386998 -0.382263 -0.375634 -0.369127 -0.360384 -0.355212 -0.349775 -0.348249 -0.340760 -0.336469 -0.331764 -0.328440 -0.323474 -0.320918 -0.308184 -0.290799 -0.272755 -0.262094 -0.261159 -0.257844 -0.253287 -0.248247 -0.241833 -0.213133 -0.211357 -0.209369 -0.206791 -0.197266 -0.194931 -0.190064 -0.182046 0.052969 0.056135 0.060464 0.064094 0.067744 0.077620 0.084178 0.090070 0.091917 0.095252 0.098036 0.098873 0.104111 0.107438 0.112687 0.117445 0.120212 0.125266 0.132924 0.133015 0.138015 0.138453 0.153248 0.153615 0.155815 0.162073 0.166258 0.170121 0.172406 0.173650 0.178111 0.183101 0.184534 0.189972 0.190142 0.194933 0.197447 0.200009 0.202068 0.202752 0.209502 0.212619 0.216109 0.218456 0.222356 0.229021 0.230516 0.237373 0.246477 0.251306 0.267259 0.276509 0.288198 0.292680 0.297476 0.305124 0.310773 0.314250 0.318537 0.321275 0.326944 0.333443 0.335076 0.336641 0.341869 0.347642 0.351522 0.352699 0.356501 0.360424 0.369335 0.376743 0.384610 0.386558 0.392905 0.398692 0.410165 0.418561 0.422793 0.437122 0.445242 0.449258 0.460342 0.478403 0.486762 0.497820 0.501703 0.514652 0.517988 0.526169 0.567231 0.608538 0.655166 0.687463 0.728195 0.743995 0.747039 0.762226 0.785762 0.787131 0.809009 0.810710 0.829164 0.842610 0.856162 0.867379 0.875030 0.880330 0.891077 0.895602 0.902504 0.912464 0.918689 0.925523 0.930353 0.935723 0.943780 0.949493 0.958227 0.963199 0.970964 0.981945 0.983412 0.984323 0.996333 1.006366 1.017955 1.040092 1.041899 1.045286 1.050341 1.060335 1.065337 1.074453 1.090552 1.104027 1.115110 1.121596 1.124533 1.137527 1.141971 1.148468 1.155054 1.159045 1.172432 1.179736 1.194984 1.200575 1.243369 1.282662 1.295568 1.316516 1.321392 1.334430 1.345669 1.360047 1.382121 1.424481 1.692716 1.706406 1.753928 1.767761 1.785166 1.796491 1.814713 1.818566 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13240 0.85937 0.94386 0.92287 1.01546 1.25747 1.13476 0.21737 0.41982 0.38584 1.13241 0.85935 0.94632 0.92014 1.11489 1.12406 1.16691 0.29218 0.33186 0.37574 1.13240 0.85935 0.94665 0.91807 1.10231 1.20387 1.10244 0.27744 0.35647 0.35424 1.13238 0.85938 0.94361 0.91939 1.10677 1.11234 1.19335 0.27787 0.33999 0.38455 1.13238 0.85941 0.94382 0.90023 1.31810 0.94671 1.15045 0.49443 0.14959 0.36965 1.13240 0.85934 0.94928 0.89311 1.00770 1.13925 1.26716 0.19304 0.37511 0.42063 1.13241 0.85936 0.94689 0.90344 1.01702 1.18796 1.20506 0.20323 0.43053 0.38489 1.13241 0.85936 0.94670 0.90498 1.25935 1.05733 1.09300 0.44096 0.27912 0.29529 1.17441 0.81416 0.74696 0.60592 0.79441 0.87582 0.92043 0.04493 0.13298 0.13609 1.17440 0.81417 0.74642 0.60791 0.87372 0.79013 0.92827 0.10048 0.08598 0.13276 1.17440 0.81416 0.74631 0.60591 0.82049 0.85918 0.91274 0.07448 0.12048 0.12451 1.17441 0.81416 0.74719 0.59994 0.87187 0.78279 0.93581 0.08601 0.08184 0.14868 1.17442 0.81418 0.74927 0.59284 0.81567 0.93994 0.83213 0.04059 0.14139 0.11872 1.17441 0.81416 0.74675 0.60402 0.82894 0.94014 0.82052 0.06983 0.13101 0.11429 1.17441 0.81415 0.74651 0.60705 0.87055 0.92173 0.79877 0.08647 0.11845 0.10412 1.17441 0.81418 0.74791 0.59353 0.82787 0.92061 0.84144 0.07947 0.11085 0.11850 1.17442 0.81416 0.74696 0.61586 0.91968 0.71893 0.94873 0.14383 0.02247 0.17551 1.17440 0.81411 0.74653 0.62463 0.80886 0.88188 0.90336 0.05122 0.10260 0.15633 1.17439 0.81411 0.74391 0.64157 0.84828 0.91088 0.83377 0.06798 0.13094 0.10481 1.17439 0.81417 0.74447 0.62989 0.90046 0.92339 0.77036 0.15678 0.09673 0.07455 1.17455 0.81416 0.76851 0.55731 0.81313 0.84828 0.85116 0.09553 0.12860 0.14208 1.17456 0.81414 0.76997 0.55074 0.78923 0.75682 0.96796 0.09328 0.09843 0.20549 0.51352 0.31378 0.50906 0.26844 0.51298 0.30259 0.51042 0.29387 0.51286 0.30226 0.51063 0.30172 0.51309 0.31517 0.51030 0.27647 0.50939 0.26822 0.51293 0.31276 0.51298 0.30668 0.51126 0.29674 0.51246 0.31365 0.51132 0.29835 0.51210 0.30950 0.51164 0.28698 0.51003 0.29916 0.51467 0.28541 0.51279 0.32923 0.50377 0.20121 0.50472 0.20932 0.51271 0.31877 0.51384 0.29435 0.50722 0.24768 0.51497 0.33023 0.51762 0.26096 0.51710 0.28099 0.51632 0.28157 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.289229 -0.263863 -0.253252 -0.269643 -0.264760 -0.237007 -0.270780 -0.268501 -0.246113 -0.254239 -0.252659 -0.242688 -0.219155 -0.244077 -0.242213 -0.228780 -0.280544 -0.263919 -0.270658 -0.285196 -0.193333 -0.220625 0.172697 0.222496 0.184431 0.195701 0.184885 0.187647 0.171743 0.213228 0.222389 0.174310 0.180340 0.192008 0.173889 0.190328 0.178398 0.201379 0.190808 0.199925 0.157983 0.295025 0.285957 0.168518 0.191805 0.245100 0.154801 0.221417 0.201916 0.202112 0.00000 1.43945473e-02 8.96145546e-01 -6.78389536e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0366 2.2778 -1.7243 2.8571 -124.3655 -116.9864 -121.8103 11.8502 -6.8750 1.3192 -3.3114 4.0676 -0.7562 11.8502 -6.8750 1.3192 57.8006 3.7500 -8.7747 -5.5583 49.9714 0.1591 -31.7343 1.9229 6.1363 31.0982 -7251.0843 -3213.6971 -916.7065 -363.5736 -112.8811 -186.8426 64.3674 -42.7074 40.3566 -1829.1383 -1367.6853 -703.3481 25.4456 16.3420 -89.7494 0 -1150.5223491 5.049E-9 1.436E-5 -2.4619797,3.024196,-0.5622163,8.8103044,-5.111366,0.9807981 C01 [X(C14H28O8)] 0.0143945 0.8961455 -0.6783895 @ 0.000047347 -0.000020140 0.000011315 -0.000043584 -0.000013009 0.000002334 -0.000006826 -0.000015749 0.000000701 -0.000012010 -0.000000990 0.000005382 0.000002874 -0.000017621 -0.000020752 -0.000030786 -0.000025522 -0.000025150 0.000038725 0.000017888 -0.000018766 0.000002805 -0.000012526 0.000007937 -0.000054181 0.000029747 0.000006182 0.000038529 0.000017929 -0.000001551 -0.000014002 0.000006237 0.000005067 0.000012087 0.000004804 -0.000005581 -0.000014889 -0.000015106 -0.000026955 0.000030351 -0.000006101 0.000020270 0.000015958 0.000013055 0.000002138 0.000008069 0.000010991 -0.000005182 -0.000001445 0.000012824 0.000011202 -0.000013073 -0.000003668 0.000017923 -0.000009744 -0.000000297 0.000006901 0.000003837 -0.000007509 0.000000231 0.000041678 0.000047798 0.000028890 -0.000044400 0.000001718 0.000006505 0.000005790 -0.000010777 -0.000005138 0.000010432 -0.000006734 -0.000009204 0.000000174 -0.000005625 0.000002735 -0.000007417 -0.000004267 0.000000734 -0.000002752 0.000001879 0.000003805 0.000003540 -0.000002330 0.000000219 0.000000513 0.000004876 -0.000004035 -0.000005863 -0.000002095 0.000000193 0.000003661 0.000008595 -0.000001908 0.000008402 -0.000003349 -0.000003185 0.000001902 0.000012665 -0.000000794 -0.000010335 0.000002376 0.000002197 -0.000002418 -0.000003806 -0.000003224 -0.000003235 0.000001334 0.000002068 0.000001185 -0.000000859 -0.000002030 0.000002309 0.000002053 0.000005087 -0.000000513 -0.000001611 -0.000001255 -0.000002542 0.000002548 -0.000006243 -0.000002534 -0.000006029 -0.000017455 -0.000007316 -0.000003415 0.000000078 0.000009567 0.000004589 -0.000000008 0.000001712 -0.000002056 0.000007999 0.000003335 0.000008496 0.000001168 -0.000003614 0.000000725 0.000004467 -0.000004437 -0.000010473 -0.000001500 -0.000018555 -0.000009447 -0.000012298 0.000010041 -0.000006929 0.000001693 0.000011649 0.000004914 0.000006793 296.1449999999998 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,17,19,18,20,21,22,1,2,3,4,5,7,6,8/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20,21,22)/rA:50OOOOOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3;s4s11;s1;s2;s3;s4;s5s13;s6s15;s7s14;s8s16;s5s6;s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s18;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000144656 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C14H28O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.1449999999998 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,17,19,18,20,21,22,1,2,3,4,5,7,6,8/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20,21,22)/rA:50OOOOOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3;s4s11;s1;s2;s3;s4;s5s13;s6s15;s7s14;s8s16;s5s6;s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s18;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28107.inp" -scrdir="/scratch/" chk=000144656-Freq.chk nprocshared=8 mem=21GB #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 000144656 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000392 0.000081 0.106946 0.024450 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.110175e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2017.5804661838 276 640 276 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1449999999998 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,17,19,18,20,21,22,1,2,3,4,5,7,6,8/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20,21,22)/rA:50OOOOOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3;s4s11;s1;s2;s3;s4;s5s13;s6s15;s7s14;s8s16;s5s6;s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s18;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.091422 0.000000 4.969868 4.338461 0.000000 6.455624 4.500617 2.949741 0.000000 3.141633 5.550766 4.712434 7.047043 0.000000 4.161414 5.424553 3.004048 5.850420 2.415909 0.000000 6.011197 3.008675 5.552756 3.888400 8.167379 7.706746 0.000000 7.686285 4.910313 5.577019 2.897298 9.170245 8.314338 2.437511 0.000000 1.468224 2.425172 5.489032 6.291510 4.427554 5.360811 5.091365 6.993618 0.000000 2.438578 1.463432 5.413123 5.923152 5.432793 5.799664 4.135365 6.256674 1.522227 0.000000 6.304159 5.129590 1.460723 2.413363 6.154327 4.294633 5.617683 5.089597 6.670015 6.383208 0.000000 6.859666 5.422493 2.415712 1.464234 6.811742 5.298919 5.294908 4.272173 6.987836 6.772725 1.521595 0.000000 1.468044 4.392586 5.628462 7.256391 2.461706 4.285438 7.156342 8.681721 2.428506 3.761598 7.047338 7.515992 0.000000 4.392364 1.467511 4.832131 4.565742 6.803903 6.316293 2.423571 4.422607 3.757902 2.434132 5.274962 5.605231 5.773862 0.000000 4.584357 4.312964 1.463056 4.137584 4.400691 2.425034 6.037474 6.457046 5.339120 5.155770 2.427942 3.731816 5.366341 4.726786 0.000000 7.399115 5.337068 4.295517 1.462818 8.055162 7.090422 4.053227 2.424711 7.034399 6.727918 3.749528 2.440897 8.106397 5.395364 5.560433 0.000000 2.434833 5.370637 5.637991 7.779567 1.469141 3.525947 8.210450 9.565065 3.761066 4.869766 7.095790 7.769070 1.525654 6.651030 5.164027 8.772013 0.000000 3.391535 4.116481 2.425820 5.082676 3.003623 1.477307 6.453693 7.268273 4.430151 4.572122 3.750740 4.826669 4.009193 4.896004 1.518853 6.402368 3.664993 0.000000 5.450663 2.433164 4.568700 3.464762 7.465572 6.705048 1.482362 2.959695 4.831239 3.734213 4.634706 4.675740 6.718353 1.521381 4.829129 4.142451 7.566144 5.368947 0.000000 7.228240 4.834841 5.127531 2.412577 8.427663 7.760658 2.942076 1.476277 6.575542 6.153503 4.817779 3.747803 8.022647 4.794247 6.224484 1.522130 8.915502 6.890040 3.522276 0.000000 3.931375 5.967025 4.338100 7.055253 1.463891 1.434035 8.536739 9.386114 5.304034 6.009075 5.690608 6.606689 3.659704 7.017080 3.736614 8.223188 2.507393 2.442293 7.620435 8.769622 0.000000 7.372548 4.401687 6.199594 3.927643 9.313833 8.678301 1.446727 1.454024 6.485061 5.579379 5.947035 5.367274 8.466218 3.730247 6.859301 3.694588 9.485554 7.489424 2.458157 2.457119 9.625514 0.000000 2.115931 3.358334 6.588648 7.345393 4.991129 6.237260 5.825668 7.854285 1.114207 2.167483 7.783467 8.077729 2.657883 4.556700 6.396718 8.008527 4.062659 5.396777 5.709238 7.442796 5.983349 7.223526 0.000000 2.131522 2.500882 5.251252 5.734546 4.516004 5.446791 4.734712 6.437311 1.110368 2.159106 6.384339 6.476754 2.720375 3.918901 5.400929 6.315642 4.114625 4.617315 4.686482 5.837816 5.499696 6.034472 1.808031 0.000000 3.368900 2.113541 6.368159 6.495943 6.435380 6.905638 4.029381 6.348381 2.165249 1.113825 7.236807 7.499147 4.549967 2.681476 6.189277 7.134368 5.779819 5.677812 3.943230 6.338594 7.089508 5.452990 2.363158 2.646164 0.000000 2.524916 2.138248 5.610275 6.479216 5.454752 5.691449 4.849094 6.945592 2.163597 1.112674 6.594227 7.207322 3.933928 2.728667 5.060052 7.435896 4.789149 4.419340 4.185648 6.968380 5.843055 6.275183 2.650052 3.058354 1.805787 0.000000 7.059237 6.156306 2.122440 3.374198 6.491876 4.404607 6.713099 6.052335 7.574572 7.348275 1.113987 2.170722 7.704359 6.301897 2.808534 4.575422 7.557446 4.153648 5.698566 5.781933 5.830867 6.983413 8.681568 7.323731 8.247801 7.478347 0.000000 6.464841 4.905053 2.131251 2.543080 6.736351 4.861952 5.186868 4.735663 6.733979 6.198161 1.113352 2.156896 7.398728 4.751645 2.612140 3.922922 7.518030 4.045335 4.055784 4.792369 6.240854 5.483635 7.840384 6.556067 6.987684 6.325034 1.806919 0.000000 7.957683 6.391453 3.372796 2.125532 7.844871 6.206667 5.912685 4.488541 8.067835 7.779634 2.166183 1.114009 8.626307 6.414179 4.575232 2.681148 8.843921 5.793067 5.338539 4.112983 7.554820 5.739556 9.157004 7.553958 8.464647 8.194724 2.412985 2.582812 0.000000 6.776464 5.735422 2.558821 2.126578 6.380983 5.066485 5.844003 4.909467 6.964822 6.990490 2.166180 1.111433 7.224856 6.169083 4.002733 2.754087 7.441797 4.848539 5.360528 4.076460 6.281380 5.989893 8.024049 6.354450 7.748661 7.493363 2.603680 3.073781 1.809507 0.000000 2.133032 4.502091 5.435982 6.841123 2.539017 4.381458 6.986065 8.317063 2.702143 4.116443 6.825588 7.094139 1.110664 5.954019 5.463163 7.553409 2.164255 4.231894 6.693214 7.498884 3.894353 8.206569 3.028953 2.519476 4.854448 4.537459 7.498463 7.294249 8.200084 6.678455 0.000000 2.119758 4.971303 6.710400 8.197957 3.382755 5.341989 7.702872 9.399151 2.682474 4.064309 8.113526 8.549062 1.115172 6.319898 6.416680 8.980084 2.172187 5.053908 7.376463 8.763276 4.589531 9.052524 2.424624 3.094118 4.646955 4.209926 8.798313 8.418826 9.662380 8.265189 1.807129 0.000000 4.515423 2.120240 4.751338 4.946239 6.773349 6.049793 3.380417 5.110883 4.188663 2.842797 5.173811 5.784229 5.957503 1.113773 4.342375 5.971930 6.623246 4.577427 2.169768 5.577123 6.779020 4.541674 4.995225 4.551596 3.267313 2.694663 6.098670 4.532651 6.556534 6.426481 6.288695 6.541008 0.000000 4.887559 2.130584 5.933914 5.472743 7.583691 7.302890 2.528943 4.818317 4.015603 2.577908 6.362063 6.611502 6.258992 1.112422 5.812455 6.130613 7.262193 5.885583 2.159693 5.302834 7.895840 3.819798 4.588481 4.242585 2.350928 2.881412 7.396355 5.809239 7.386016 7.169102 6.481649 6.637211 1.806748 0.000000 4.655113 3.837077 2.115147 4.098801 5.131055 3.375872 5.442000 6.025003 5.228870 4.733524 2.699911 3.985624 5.686172 3.953641 1.114623 5.546084 5.653703 2.156983 4.102057 6.033060 4.550883 6.283501 6.278747 5.396634 5.697059 4.547743 3.250379 2.408457 4.769704 4.499488 5.888723 6.658051 3.417265 5.020691 0.000000 5.490970 5.396383 2.130545 4.826155 4.859110 2.554147 7.025004 7.259686 6.365248 6.195282 2.693172 4.143106 6.168437 5.714451 1.113139 6.247752 5.733679 2.167657 5.767101 7.066747 3.898258 7.757291 7.394742 6.465135 7.237052 6.001625 2.618558 2.901968 4.804399 4.412034 6.299867 7.221090 5.217840 6.793090 1.809161 0.000000 7.487262 5.794259 4.471201 2.128400 7.844821 7.046595 4.815817 3.388257 7.172813 7.098978 4.095794 2.668803 8.002881 6.095940 5.855018 1.114100 8.646117 6.554318 4.985839 2.160615 8.105266 4.564602 8.117078 6.346190 7.541497 7.867246 4.820121 4.533163 2.960109 2.511985 7.324100 8.878491 6.713231 6.842165 6.034112 6.523873 0.000000 8.418324 6.250707 4.945566 2.124041 9.003981 7.853218 4.692925 2.611677 8.076360 7.676139 4.101405 2.768367 9.162239 6.125830 6.180800 1.112576 9.771211 7.185853 4.752981 2.175104 9.063466 4.046923 9.060269 7.394941 8.060601 8.330436 4.766494 4.169351 2.540705 3.233585 8.631679 10.054121 6.621939 6.836627 6.120871 6.740392 1.807585 0.000000 2.505788 5.355867 5.755041 8.029972 2.140244 3.550068 8.307180 9.764538 3.928266 4.772788 7.175166 8.022761 2.159957 6.487770 5.011999 9.135531 1.110304 3.506800 7.521904 9.268455 2.572331 9.620094 4.227799 4.522569 5.707690 4.440449 7.610558 7.467327 9.076222 7.830444 3.054626 2.655972 6.291200 7.080143 5.371927 5.509825 9.131384 10.094238 0.000000 3.356168 6.374783 6.639483 8.772395 2.095980 4.359979 9.193365 10.559535 4.547261 5.769087 8.098948 8.728589 2.160365 7.684282 6.201996 9.706689 1.109019 4.702735 8.618025 9.844989 3.140561 10.471843 4.637443 4.866408 6.593694 5.699637 8.513189 8.573370 9.797424 8.321159 2.651510 2.355095 7.684120 8.239488 6.737502 6.704270 9.504710 10.720543 1.803558 0.000000 3.348114 4.285711 3.377285 5.916646 3.334606 2.122517 6.826743 7.877090 4.483737 4.492350 4.567444 5.750743 4.093824 4.944530 2.163416 7.270906 3.638280 1.114157 5.655823 7.647041 2.658575 7.946585 5.346841 4.924496 5.588065 4.073604 4.936938 4.655211 6.679050 5.881819 4.587824 5.013468 4.436874 5.845823 2.391882 2.600364 7.515834 8.034218 3.147091 4.660905 0.000000 5.284673 2.581131 3.565224 2.441380 6.875001 5.941023 2.128887 2.809474 4.873716 4.030176 3.582767 3.589442 6.447023 2.182448 4.025274 3.334998 7.173562 4.702565 1.105756 3.069673 6.963069 2.857097 5.868734 4.612024 4.473246 4.499401 4.668699 3.116235 4.311930 4.268813 6.325713 7.232460 2.642943 3.079921 3.446157 4.953680 4.139643 4.005275 7.201302 8.236167 5.162343 0.000000 2.529438 3.307634 2.574967 4.775062 2.758693 2.135784 5.772160 6.760581 3.439784 3.727952 3.981725 4.774285 3.212193 4.323798 2.171925 5.974606 3.248871 1.103706 4.857771 6.286446 2.775512 6.885644 4.442654 3.531908 4.821078 3.776220 4.604547 4.293172 5.833302 4.724557 3.332226 4.271314 4.228370 5.262646 2.604218 3.082721 6.081257 6.870200 3.295628 4.329433 1.798332 4.244777 0.000000 6.349683 3.383685 5.094003 3.905350 8.316930 7.337437 2.127437 3.097973 5.799837 4.580966 4.910601 5.035289 7.672604 2.166969 5.246515 4.576725 8.434530 5.974690 1.112292 4.034911 8.329576 2.605919 6.652286 5.748258 4.736111 4.851930 5.889753 4.122761 5.519346 5.877161 7.713923 8.333814 2.404908 2.600983 4.382771 6.054653 5.551074 4.958039 8.294036 9.508193 6.172578 1.805340 5.623877 0.000000 8.031304 5.723315 6.105952 3.380369 9.205188 8.677844 3.660023 2.122994 7.287992 6.954482 5.787586 4.580364 8.729680 5.727053 7.265139 2.169833 9.688937 7.878445 4.492582 1.110680 9.639334 2.962487 8.074545 6.462881 7.036759 7.841319 6.696273 5.829923 4.826612 4.766035 8.119858 9.414958 6.578514 6.115803 7.122697 8.099455 2.441762 2.568386 10.117827 10.564516 8.666252 4.146971 7.226850 4.979813 0.000000 6.244090 3.946687 4.808571 2.584329 7.609452 7.177121 2.468925 2.126481 5.524811 5.189080 4.819416 3.940484 7.019347 4.132337 5.822432 2.162243 7.994074 6.273531 3.108012 1.106194 8.069034 2.542397 6.365813 4.755792 5.373505 6.070310 5.859873 4.847392 4.563868 4.147450 6.499023 7.715608 5.010672 4.630924 5.650893 6.768147 2.555111 3.086481 8.370783 8.904055 7.002231 2.702301 5.548064 3.883535 1.812163 0.000000 3.921334 6.094664 4.935031 7.677738 2.110666 2.113338 8.825611 9.864853 5.370492 5.962810 6.255086 7.307191 3.788521 7.055011 4.041564 8.916988 2.518632 2.697035 7.826382 9.378791 1.118013 9.986495 5.961884 5.781080 7.031279 5.599079 6.405981 6.646098 8.249322 7.110461 4.312061 4.580134 6.686316 7.870956 4.664102 4.149639 8.903844 9.748118 2.107380 3.125949 2.426240 7.282414 3.135297 8.470526 10.296777 8.653191 0.000000 4.957141 6.994234 4.907920 7.659443 2.085676 2.013354 9.461658 10.144877 6.310435 7.079789 6.166486 7.042283 4.500116 8.046156 4.430004 8.784061 3.248566 3.341528 8.560903 9.453518 1.102700 10.488068 6.957860 6.426750 8.153859 6.942547 6.140163 6.826971 7.920528 6.608693 4.608489 5.372951 7.814581 8.950806 5.353255 4.389969 8.571885 9.582549 3.426203 3.594300 3.628801 7.833581 3.748982 9.260076 10.285286 8.804703 1.835565 0.000000 7.803487 4.940697 7.031628 4.696205 9.836376 9.416705 2.022196 2.133582 6.769174 5.967598 6.857853 6.151675 8.812332 4.424927 7.752300 4.206610 9.945910 8.266301 3.357302 2.759141 10.283046 1.108308 7.391332 6.232172 5.683346 6.769025 7.903956 6.486930 6.529097 6.649371 8.485432 9.309873 5.349512 4.329055 7.233172 8.692472 4.911293 4.580387 10.154363 10.877060 8.744365 3.788640 7.565158 3.618154 2.872252 2.781837 10.674053 11.142990 0.000000 8.026606 4.962979 6.712589 4.514991 10.031527 9.236673 2.127478 2.021733 7.180838 6.108185 6.323365 5.874177 9.215389 3.998892 7.242544 4.395999 10.180638 7.982916 2.742068 3.350871 10.233217 1.108933 7.911552 6.856616 5.950006 6.662158 7.305008 5.690614 6.125914 6.634214 9.048354 9.800009 4.626895 3.994429 6.541505 8.067553 5.373014 4.539996 10.214963 11.199440 8.346810 3.296313 7.481576 2.419243 3.848106 3.581883 10.518326 11.115307 1.832765 0.000000 C14H28O8 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1449999999998 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,17,19,18,20,21,22,1,2,3,4,5,7,6,8/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20,21,22)/rA:50OOOOOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3;s4s11;s1;s2;s3;s4;s5s13;s6s15;s7s14;s8s16;s5s6;s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s18;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3228493 0.1496681 0.1156926 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= 17766 NPrTT= 88956 LenC2= 15138 LenP2D= 45398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.49D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 263 263 263 263 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1150.24269947378 -1150.28382216532 -0.041122691538 -1150.50057542323 -0.216753257909 -1150.51614001732 -0.015564594098 -1150.52204406190 -0.005904044575 -1150.52222477430 -0.000180712399 -1150.52224061987 -0.000015845572 -1150.52238055303 -0.000139933162 -1150.52238070462 -0.000000151584 -1150.52238101145 -0.000000306838 -1150.52238108775 -0.000000076292 -1150.52238109811 -0.000000010367 -1150.52238109844 -0.000000000323 -1150.52238109845 -0.000000000013 -1150.52238109845 0.000000000000 -1150.52238110 15 1.145262166101e+03 -6.732757004850e+03 2.419391991467e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510985. IVT= 251506 IEndB= 251506 NGot= 2818572288 MDV= 2087688132 LenX= 2087688132 LenY= 2087611515 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= 38226 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 2818571508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741274016. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 1.53D+02 1.29D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 2.30D+01 4.47D-01. 150 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 8.80D-02 2.28D-02. 150 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 2.04D-05 2.61D-04. 73 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.09D-09 2.03D-06. 3 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 8.03D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 676 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.614 -1.184 184.243 -0.765 0.866 157.845 278.303 -5.992 275.058 -3.244 0.534 260.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3892.500S 2017-07-19T00:56:03.000+02:00 -18.75912 -18.75718 -18.75620 -18.75417 -18.75131 -18.75070 -18.75044 -18.74243 -9.97868 -9.97790 -9.94448 -9.94123 -9.94100 -9.94009 -9.93748 -9.93681 -9.93537 -9.93411 -9.93329 -9.92928 -9.92851 -9.92147 -0.95448 -0.94969 -0.93286 -0.92722 -0.92038 -0.91302 -0.89744 -0.89573 -0.71018 -0.70108 -0.68877 -0.66886 -0.65334 -0.63532 -0.59252 -0.58133 -0.55257 -0.54266 -0.53771 -0.53325 -0.52173 -0.51931 -0.45680 -0.45444 -0.45168 -0.44726 -0.44421 -0.43915 -0.43575 -0.42931 -0.42650 -0.41888 -0.40732 -0.39697 -0.38969 -0.38700 -0.38226 -0.37564 -0.36913 -0.36039 -0.35521 -0.34978 -0.34825 -0.34076 -0.33647 -0.33176 -0.32844 -0.32347 -0.32092 -0.30818 -0.29080 -0.27276 -0.26210 -0.26116 -0.25785 -0.25329 -0.24825 -0.24183 -0.21313 -0.21136 -0.20937 -0.20680 -0.19728 -0.19494 -0.19006 -0.18205 0.05292 0.05610 0.06046 0.06409 0.06774 0.07763 0.08418 0.09006 0.09191 0.09525 0.09802 0.09886 0.10411 0.10743 0.11269 0.11745 0.12022 0.12525 0.13292 0.13300 0.13802 0.13845 0.15324 0.15362 0.15581 0.16208 0.16626 0.17012 0.17241 0.17366 0.17811 0.18311 0.18454 0.18996 0.19014 0.19494 0.19745 0.20001 0.20206 0.20275 0.20947 0.21261 0.21611 0.21846 0.22235 0.22901 0.23052 0.23737 0.24647 0.25132 0.26725 0.27651 0.28819 0.29267 0.29748 0.30510 0.31074 0.31419 0.31853 0.32126 0.32693 0.33345 0.33508 0.33661 0.34184 0.34753 0.35152 0.35270 0.35647 0.36045 0.36932 0.37671 0.38459 0.38654 0.39289 0.39870 0.41017 0.41854 0.42278 0.43712 0.44520 0.44927 0.46033 0.47831 0.48677 0.49782 0.50167 0.51466 0.51798 0.52615 0.56713 0.60853 0.65516 0.68746 0.72820 0.74401 0.74705 0.76223 0.78576 0.78715 0.80901 0.81072 0.82918 0.84258 0.85616 0.86738 0.87503 0.88033 0.89107 0.89560 0.90250 0.91247 0.91869 0.92553 0.93034 0.93573 0.94380 0.94950 0.95823 0.96321 0.97097 0.98195 0.98341 0.98433 0.99633 1.00637 1.01795 1.04009 1.04188 1.04528 1.05031 1.06034 1.06533 1.07445 1.09053 1.10402 1.11512 1.12160 1.12453 1.13752 1.14196 1.14847 1.15505 1.15904 1.17242 1.17973 1.19499 1.20056 1.24336 1.28265 1.29560 1.31650 1.32140 1.33442 1.34566 1.36004 1.38211 1.42446 1.69273 1.70638 1.75391 1.76775 1.78516 1.79647 1.81471 1.81855 22.44657 22.46237 22.47899 22.49980 22.50333 22.52514 22.53450 22.54366 22.58105 22.58680 22.61280 22.62282 22.64278 22.65144 41.51399 41.51777 41.53834 41.54434 41.54604 41.55131 41.55405 41.55777 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.289058 -0.263874 -0.253133 -0.269618 -0.264670 -0.237089 -0.270857 -0.268534 -0.246681 -0.254516 -0.252841 -0.242594 -0.218902 -0.243650 -0.242346 -0.228812 -0.280980 -0.263748 -0.270575 -0.285123 -0.193314 -0.220568 0.172792 0.222642 0.184419 0.195803 0.184898 0.187669 0.171706 0.213199 0.222354 0.174304 0.180263 0.191950 0.173921 0.190347 0.178405 0.201382 0.190904 0.200000 0.157955 0.295012 0.285991 0.168468 0.191804 0.245080 0.154778 0.221425 0.201913 0.202097 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O O O C C C C C C C C C C C C C C -0.289058 -0.263874 -0.253133 -0.269618 -0.264670 -0.237089 -0.270857 -0.268534 0.148752 0.125707 0.119726 0.142312 0.177756 0.128564 0.121922 0.150975 0.109925 0.180198 0.192905 0.151761 0.182889 0.183442 0.00000 1.48732819e-01 -9.13769407e-01 6.37828404e-01 2.10614305e+02 -1.18441229e+00 1.84242927e+02 -7.65145826e-01 8.65877829e-01 1.57845052e+02 -12.9790 -5.2102 0.0003 0.0006 0.0008 4.8876 11.9375 19.2274 23.2259 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 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|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 5.1564 19.1508 22.9981 37.5118 40.8290 48.1838 60.9842 71.1104 78.7857 92.5101 98.0023 115.4375 130.1089 142.8087 158.0422 176.7951 184.5837 197.5182 204.1979 211.0428 236.9822 254.3248 266.0153 282.2882 286.1368 309.8895 321.9844 325.7374 348.0636 383.2014 428.2852 445.4666 480.6009 501.7653 512.0218 536.0034 576.4047 624.5680 769.2556 778.3884 787.1971 791.2176 792.4699 795.4063 800.1367 808.4618 914.0418 923.3304 928.3085 930.4141 947.7072 961.6339 987.9101 1000.7415 1004.7447 1022.8576 1031.3803 1036.7115 1038.2371 1045.0497 1050.3720 1055.3286 1067.0166 1070.0590 1072.9551 1086.8460 1098.7959 1105.7957 1110.8077 1113.7258 1116.2587 1121.9305 1126.6737 1129.7155 1193.9984 1198.2337 1204.1060 1207.5057 1207.6499 1212.8165 1231.0503 1249.5821 1250.9292 1255.7670 1257.7286 1263.5416 1269.0963 1271.4980 1334.6624 1337.7310 1345.2394 1346.4265 1358.2588 1363.2365 1374.1292 1377.5592 1383.8684 1395.8910 1398.8493 1404.1416 1415.2023 1417.6456 1440.7800 1447.6522 1450.0639 1450.2607 1450.7907 1451.5970 1458.4774 1459.9985 1462.5271 1470.1109 1470.5746 1471.6726 1473.9895 1476.1670 2877.9051 2906.3419 2910.7254 2913.4640 2914.1308 2918.6971 2919.9833 2930.7077 2931.1700 2938.9190 2952.2771 2956.0477 2957.5975 2963.1444 2964.4811 2968.3959 2971.7646 2975.5137 2976.7991 2988.8213 2991.8159 2997.3197 3017.7334 3032.4449 3048.0469 3049.2484 3072.6807 3073.4126 3.9657 4.7822 4.0737 4.3043 5.5271 4.4599 3.7066 3.8663 3.7976 3.9932 3.9643 4.7942 4.0581 4.1234 4.5646 3.5247 2.5300 2.7983 2.5285 2.6163 2.9381 3.5708 2.7137 2.7289 3.3385 2.1365 2.7899 3.0166 2.4533 2.0017 3.4280 2.7477 2.6779 2.7106 2.8952 2.8353 3.1537 4.3850 3.1111 3.2030 2.2280 2.5881 2.5305 3.1486 2.9377 3.1335 2.4762 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