Gaussian 09 GINC-KIMIK2065 CBGUSER 000091572 EM64L-G09RevD.01 19-Jun-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 304.2115999999998 0 1 AuxInfo=1/0/N:21,22,23,17,13,16,18,19,20,8,24,7,10,11,5,14,12,9,6,15,4,2,1,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:42OOOOCCC3CC3C3C3C3C3C3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s5;s1s7;s6;s9;s2s10;s7;s3s11;s3;s13s14;s10;s11;s15s18;s12;s15;s15;s17;s4s20s23;s5;s6;s8;s8;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3519.inp" -scrdir="/scratch/" chk=000091572.chk nprocshared=4 mem=3GB #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 000091572 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 16 16 16 16 12 12 12 12 12 12 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 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 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 0 0 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 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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 15 15 15 16 17 17 18 18 19 20 20 21 21 21 22 22 22 23 23 6 9 8 12 14 15 24 42 6 7 8 25 10 26 9 13 27 28 11 12 17 14 18 20 16 29 16 19 21 22 30 23 31 19 32 33 24 34 35 36 37 38 39 40 24 41 1.4517 1.3752 1.4306 1.3699 1.3676 1.4438 1.3609 0.9727 1.5373 1.4888 1.5203 1.0975 1.5102 1.0976 1.3893 1.3828 1.0956 1.0979 1.3877 1.3998 1.4025 1.3975 1.4509 1.3971 1.3962 1.0845 1.4067 1.5106 1.5332 1.5334 1.0875 1.3953 1.0872 1.3346 1.0831 1.0874 1.3937 1.0874 1.0967 1.0964 1.0956 1.0964 1.0968 1.0956 1.3931 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 14 24 6 6 6 7 7 8 1 1 1 5 5 10 5 5 9 2 2 2 5 5 27 1 1 7 6 6 12 9 9 14 2 2 10 7 7 16 3 3 11 3 3 3 19 19 21 13 13 14 10 10 23 11 11 19 15 15 18 12 12 24 15 15 15 35 35 36 15 15 15 38 38 39 17 17 24 4 4 20 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 9 12 15 42 7 8 25 8 25 25 5 10 26 10 26 26 9 13 13 5 27 28 27 28 28 7 11 11 12 17 17 14 18 18 10 20 20 16 29 29 11 16 16 19 21 22 21 22 22 14 30 30 23 31 31 19 32 32 18 33 33 24 34 34 35 36 37 36 37 37 38 39 40 39 40 40 24 41 41 20 23 23 104.8564 113.8278 119.2488 108.9129 99.5047 112.2996 110.0746 116.5094 107.5668 110.3171 108.1788 109.4579 108.2281 113.2484 109.4576 108.1602 109.2801 129.9196 120.7271 113.1563 107.0557 108.5251 110.5637 110.5433 106.7303 112.9324 124.9207 122.1465 121.0785 119.9953 118.9183 117.381 122.5815 120.0366 123.0778 116.3974 120.4883 118.2833 121.381 120.3338 123.429 115.8519 120.719 116.0176 106.2895 106.2849 109.2246 109.2106 109.6538 120.7391 119.2269 120.0323 120.5483 120.2642 119.1849 118.1113 120.4202 121.4685 123.1565 118.0843 118.7592 120.026 120.1005 119.8713 110.8437 110.8759 112.0428 106.2839 108.2863 108.2888 110.8724 110.8429 112.038 106.2903 108.2991 108.2796 120.0146 119.2418 120.7421 120.0115 120.0138 119.9747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 9 9 9 6 6 12 12 12 8 8 15 15 14 14 14 42 42 7 7 7 8 8 8 25 25 25 6 6 8 8 25 25 6 6 6 7 7 7 25 25 25 1 1 5 5 26 26 5 5 13 13 5 5 9 9 1 1 7 7 6 6 17 17 6 6 12 12 9 9 18 18 9 9 14 14 2 2 10 10 7 7 29 29 3 3 11 11 3 3 21 21 22 22 3 3 3 19 19 19 22 22 22 3 3 3 19 19 19 21 21 21 10 10 31 31 11 11 32 32 12 12 34 34 17 17 41 41 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 6 6 6 9 9 8 8 8 12 12 14 14 15 15 15 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 17 17 17 17 14 14 14 14 18 18 18 18 20 20 20 20 16 16 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 19 19 19 19 24 24 24 24 24 24 24 24 5 10 26 7 11 5 27 28 10 20 11 16 19 21 22 20 23 1 10 26 1 10 26 1 10 26 9 13 9 13 9 13 2 27 28 2 27 28 2 27 28 12 17 12 17 12 17 1 11 1 11 16 29 16 29 14 18 14 18 2 20 2 20 23 31 23 31 3 16 3 16 19 32 19 32 24 34 24 34 14 30 14 30 13 30 13 30 18 33 18 33 18 33 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 24 41 24 41 15 33 15 33 4 23 4 23 4 20 4 20 21.8502 -101.973 140.3578 -12.2484 167.9876 -53.5627 -175.6233 69.519 26.8026 -155.3868 -0.1203 -179.9964 0.0823 121.7079 -121.5217 -179.9966 0.0184 -22.2857 99.2258 -140.0079 -146.1897 -24.6782 96.0881 90.4822 -148.0064 -27.24 14.9495 -168.2061 135.843 -47.3126 -99.762 77.0824 52.6094 172.6864 -69.3491 -61.2195 58.8574 176.8219 175.8016 -64.1214 53.843 119.9729 -58.9944 -0.8173 -179.7846 -122.3153 58.7174 -2.5057 177.2657 -179.6906 0.0809 -177.1256 2.3731 -0.5911 178.9077 -179.8484 -0.1998 0.4083 -179.943 0.8104 -176.9137 179.7887 2.0645 177.9016 -1.5032 -1.0879 179.5072 179.7489 -0.3808 0.0909 179.9612 -179.6635 0.2867 -0.0239 179.9264 -179.6379 0.9063 -1.7668 178.7774 0.6125 -179.8543 -178.8917 0.6415 179.7536 0.2241 -0.1261 -179.6556 -0.0213 179.9952 -120.0722 59.9443 120.0128 -59.9706 -62.998 54.7976 175.9128 62.8676 -179.3368 -58.2217 -177.4907 -59.6951 61.42 -54.7985 63.0023 -175.9209 179.3475 -62.8518 58.225 59.6972 177.498 -61.4252 -0.1918 -179.7456 179.2195 -0.3343 -0.0072 179.9762 -179.9569 0.0264 -179.5251 0.46 -0.0681 179.917 -179.5022 0.5127 0.0448 -179.9403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13993 LenP2D= 44510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.08D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00232 0.00254 0.00331 0.00973 0.01157 0.01436 0.01463 0.01624 0.01669 0.01800 0.01912 0.02045 0.02067 0.02082 0.02088 0.02110 0.02126 0.02148 0.02154 0.02164 0.02171 0.02207 0.02227 0.02236 0.02355 0.02572 0.03333 0.03707 0.04229 0.04474 0.05230 0.05437 0.05540 0.05599 0.05637 0.05662 0.06078 0.06711 0.06953 0.08157 0.09082 0.10079 0.11567 0.11811 0.14262 0.14584 0.15371 0.15717 0.15814 0.15853 0.15903 0.15993 0.16001 0.16004 0.16041 0.16120 0.16216 0.16392 0.16396 0.17059 0.17529 0.18807 0.19996 0.20792 0.21342 0.22408 0.22642 0.23479 0.23735 0.23984 0.24512 0.24607 0.24862 0.25710 0.26576 0.28722 0.29155 0.29393 0.29631 0.30766 0.31276 0.32266 0.33877 0.33926 0.33988 0.34013 0.34073 0.34129 0.34174 0.34177 0.34343 0.34483 0.35052 0.35114 0.35156 0.35169 0.35204 0.35495 0.35636 0.36005 0.38192 0.39979 0.40034 0.41001 0.41915 0.43133 0.44371 0.44732 0.45728 0.46010 0.46555 0.47021 0.47365 0.47666 0.48433 0.50137 0.52229 0.52824 0.58366 RFO step: Lambda=-5.93978113D-08. 1 2 0.00072027 0.00000020 0.00000034 0.00000032 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 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 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.89846 2.66044 2.78882 2.65555 2.64863 2.86762 2.65463 1.86938 2.95755 2.88229 2.90300 2.09702 2.86134 2.08298 2.66335 2.65604 2.08223 2.09755 2.66304 2.68976 2.67478 2.70512 2.76257 2.66391 2.67883 2.07081 2.66952 2.88030 2.92435 2.90385 2.06609 2.65874 2.07097 2.57588 2.06862 2.07152 2.66017 2.06416 2.08627 2.08773 2.08882 2.08505 2.08411 2.08823 2.68411 2.07288 1.85227 1.99276 2.05677 1.93301 1.78762 1.95190 1.91300 2.02524 1.91682 1.86779 1.83458 1.90007 1.80405 1.98188 1.97599 1.95268 1.90020 2.29603 2.08617 1.97384 1.82496 1.88969 1.94421 1.92366 1.90377 1.97418 2.15648 2.15246 2.12801 2.09647 2.05580 2.02198 2.18189 2.07659 2.13552 2.02572 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-0.00032 0.00012 0.00017 0.00010 0.00015 0.00011 0.00016 0.00006 0.00010 0.00006 0.00009 0.00014 0.00009 0.00011 0.00015 0.00011 0.00016 0.00013 0.00018 0.00015 0.00026 0.00022 0.00001 0.00005 -0.00003 0.00001 -0.00013 -0.00013 -0.00007 -0.00007 0.00014 0.00028 0.00009 0.00023 0.00002 0.00004 0.00005 0.00008 -0.00002 -0.00002 -0.00005 -0.00005 -0.00009 -0.00014 -0.00023 -0.00027 -0.00002 0.00000 0.00013 0.00015 -0.00003 -0.00003 -0.00005 -0.00005 0.00003 0.00003 0.00003 0.00003 0.00004 0.00004 0.00008 0.00008 -0.00020 -0.00020 -0.00027 -0.00027 -0.00025 -0.00025 0.00001 -0.00003 -0.00001 0.00011 0.00007 0.00009 0.00014 0.00010 0.00012 0.00040 0.00036 0.00038 0.00037 0.00034 0.00035 0.00031 0.00028 0.00029 0.00001 0.00000 0.00001 0.00000 0.00008 0.00008 0.00006 0.00006 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00004 0.00002 -0.00025 0.00004 -0.00004 -0.00006 -0.00036 0.00046 0.00000 0.00000 0.00003 -0.00004 -0.00001 0.00001 0.00007 0.00000 -0.00002 0.00004 0.00000 0.00000 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0.00000 -0.00002 2.89820 2.66047 2.78878 2.65550 2.64827 2.86808 2.65463 1.86938 2.95758 2.88225 2.90298 2.09703 2.86141 2.08298 2.66334 2.65608 2.08223 2.09754 2.66301 2.68976 2.67477 2.70518 2.76260 2.66392 2.67876 2.07081 2.66962 2.88007 2.92442 2.90379 2.06610 2.65874 2.07097 2.57590 2.06862 2.07152 2.66016 2.06416 2.08623 2.08770 2.08886 2.08506 2.08410 2.08826 2.68411 2.07288 1.85223 1.99288 2.05675 1.93299 1.78753 1.95192 1.91299 2.02533 1.91683 1.86777 1.83457 1.90012 1.80416 1.98177 1.97596 1.95271 1.90017 2.29614 2.08609 1.97391 1.82496 1.88968 1.94419 1.92364 1.90376 1.97415 2.15646 2.15251 2.12803 2.09645 2.05581 2.02205 2.18184 2.07655 2.13560 2.02567 2.12192 2.08452 2.11210 2.08657 2.10057 2.05007 2.13009 1.92849 1.87203 1.81111 1.93370 1.95975 1.95314 2.09070 2.11913 2.07336 2.12616 2.07097 2.08564 2.09456 2.06459 2.12360 2.11754 2.04131 2.12360 2.07793 2.10073 2.10449 1.92925 1.92416 1.92447 1.90058 1.88579 1.89881 1.92187 1.92914 1.92323 1.89419 1.89535 1.89937 2.07424 2.10226 2.10664 2.03587 2.13727 2.10996 0.34182 -1.78713 2.41767 -0.19627 2.95755 -0.89563 -3.01388 1.24136 0.36965 -2.77208 0.43271 -2.78260 -0.66804 1.44140 -2.77218 -3.13914 0.01675 -0.35065 1.72435 -2.30743 -2.53105 -0.45605 1.79536 1.68366 -2.52452 -0.27311 0.24744 -2.93816 2.37862 -0.80698 -1.78411 1.31347 0.93475 2.98428 -1.18319 -1.10690 0.94262 3.05834 3.02992 -1.20374 0.91197 1.99193 -1.06610 -0.04508 -3.10311 -2.30826 0.91689 -0.03872 3.09066 3.14071 -0.01309 -3.07942 0.06033 0.01431 -3.12912 3.12021 -0.10204 -0.00791 3.05302 0.10787 -3.03358 -3.11542 0.02632 3.04353 -0.06677 -0.01791 -3.12820 3.09272 0.02831 0.02663 -3.03778 3.01791 -0.15490 -0.20666 2.90372 3.12947 -0.00241 -0.01226 3.13905 0.00542 -3.13477 -3.13435 0.00864 -3.09422 0.04601 -0.02768 3.11255 0.50304 -2.67911 -1.56926 1.53178 2.51587 -0.66627 -1.08639 1.01584 3.11278 1.01975 3.12199 -1.06425 -3.06169 -0.95946 1.13748 -0.98319 1.10953 -3.07359 -3.06608 -0.97335 1.12670 1.02966 3.12238 -1.06075 -0.00420 -3.13665 3.10584 -0.02661 -0.08749 3.09658 3.08640 -0.01272 -3.13848 -0.01094 -0.00662 3.12092 -3.13744 0.01905 -0.00502 -3.13172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000011 0.002986 0.000720 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.085118e-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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 15 15 15 16 17 17 18 18 19 20 20 21 21 21 22 22 22 23 23 6 9 8 12 14 15 24 42 6 7 8 25 10 26 9 13 27 28 11 12 17 14 18 20 16 29 16 19 21 22 30 23 31 19 32 33 24 34 35 36 37 38 39 40 24 41 1.5338 1.4078 1.4758 1.4053 1.4016 1.5175 1.4048 0.9892 1.5651 1.5252 1.5362 1.1097 1.5142 1.1023 1.4094 1.4055 1.1019 1.11 1.4092 1.4234 1.4154 1.4315 1.4619 1.4097 1.4176 1.0958 1.4126 1.5242 1.5475 1.5366 1.0933 1.4069 1.0959 1.3631 1.0947 1.0962 1.4077 1.0923 1.104 1.1048 1.1054 1.1034 1.1029 1.105 1.4204 1.0969 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 14 24 6 6 6 7 7 8 1 1 1 5 5 10 5 5 9 2 2 2 5 5 27 1 1 7 6 6 12 9 9 14 2 2 10 7 7 16 3 3 11 3 3 3 19 19 21 13 13 14 10 10 23 11 11 19 15 15 18 12 12 24 15 15 15 35 35 36 15 15 15 38 38 39 17 17 24 4 4 20 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 9 12 15 42 7 8 25 8 25 25 5 10 26 10 26 26 9 13 13 5 27 28 27 28 28 7 11 11 12 17 17 14 18 18 10 20 20 16 29 29 11 16 16 19 21 22 21 22 22 14 30 30 23 31 31 19 32 32 18 33 33 24 34 34 35 36 37 36 37 37 38 39 40 39 40 40 24 41 41 20 23 23 106.1272 114.1769 117.8444 110.7533 102.4229 111.8354 109.6069 116.0377 109.8255 107.0164 105.114 108.8662 103.3644 113.5534 113.216 111.8805 108.8737 131.5526 119.5286 113.093 104.5626 108.2713 111.3951 110.2175 109.0782 113.1121 123.5572 123.3268 121.9258 120.1192 117.7889 115.8509 125.0133 118.9797 122.3564 116.0654 121.5783 119.4324 121.016 119.5515 120.3467 117.4576 122.0547 110.4939 107.2738 103.7752 110.7764 112.2771 111.9137 119.7825 121.4177 118.7997 121.8193 118.6586 119.4981 120.0103 118.2921 121.6727 121.3238 116.96 121.6743 119.0555 120.3634 120.5788 110.5372 110.2621 110.2657 108.8816 108.0442 108.7929 110.1118 110.5335 110.1944 108.5266 108.5962 108.8281 118.8458 120.4506 120.7015 116.6468 122.4562 120.8918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 9 9 9 6 6 12 12 12 8 8 15 15 14 14 14 42 42 7 7 7 8 8 8 25 25 25 6 6 8 8 25 25 6 6 6 7 7 7 25 25 25 1 1 5 5 26 26 5 5 13 13 5 5 9 9 1 1 7 7 6 6 17 17 6 6 12 12 9 9 18 18 9 9 14 14 2 2 10 10 7 7 29 29 3 3 11 11 3 3 21 21 22 22 3 3 3 19 19 19 22 22 22 3 3 3 19 19 19 21 21 21 10 10 31 31 11 11 32 32 12 12 34 34 17 17 41 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 6 6 6 9 9 8 8 8 12 12 14 14 15 15 15 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 17 17 17 17 14 14 14 14 18 18 18 18 20 20 20 20 16 16 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 19 19 19 19 24 24 24 24 24 24 24 5 10 26 7 11 5 27 28 10 20 11 16 19 21 22 20 23 1 10 26 1 10 26 1 10 26 9 13 9 13 9 13 2 27 28 2 27 28 2 27 28 12 17 12 17 12 17 1 11 1 11 16 29 16 29 14 18 14 18 2 20 2 20 23 31 23 31 3 16 3 16 19 32 19 32 24 34 24 34 14 30 14 30 13 30 13 30 18 33 18 33 18 33 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 24 41 24 41 15 33 15 33 4 23 4 23 4 20 4 19.5574 -102.4287 138.4948 -11.2304 169.4712 -51.3457 -172.712 71.0942 21.2104 -158.7975 24.8131 -159.4147 -38.2889 82.5619 -158.8408 -179.8395 0.9807 -20.0624 98.8271 -132.1713 -144.9866 -26.0971 102.9045 96.4975 -144.613 -15.6114 14.1581 -168.3609 136.2649 -46.2541 -102.2446 75.2364 53.5529 170.9807 -67.7951 -63.4275 54.0003 175.2245 173.598 -68.9742 52.25 114.0986 -61.1129 -2.6161 -177.8275 -132.2942 52.4943 -2.2148 177.0856 179.9515 -0.7481 -176.4377 3.4538 0.8227 -179.2858 178.7689 -5.8392 -0.4589 174.933 6.1811 -173.8106 -178.5006 1.5077 174.3806 -3.8274 -1.0259 -179.2338 177.2006 1.6274 1.5143 -174.0589 172.8997 -8.884 -11.8411 166.3752 179.3058 -0.1377 -0.702 179.8544 0.3079 -179.612 -179.5852 0.4949 -177.2825 2.6395 -1.5875 178.3345 28.8218 -153.4962 -89.9194 87.7626 144.1512 -38.1668 -62.2055 58.2367 178.3933 58.4666 178.9087 -60.9347 -175.4012 -54.9591 65.1975 -56.3088 63.5912 -176.0799 -175.6485 -55.7485 64.5804 59.0425 178.9425 -60.7286 -0.241 -179.7175 177.9523 -1.5243 -5.0044 177.4234 176.8411 -0.7311 -179.8206 -0.6271 -0.3783 178.8152 -179.7629 1.0914 -0.2877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2115999999998 AuxInfo=1/0/N:21,22,23,17,13,16,18,19,20,8,24,7,10,11,5,14,12,9,6,15,4,2,1,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:42OOOOCCC3CC3C3C3C3C3C3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s5;s1s7;s6;s9;s2s10;s7;s3s11;s3;s13s14;s10;s11;s15s18;s12;s15;s15;s17;s4s20s23;s5;s6;s8;s8;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.955145 0.000000 4.875057 6.581870 0.000000 6.277041 4.737193 9.288592 0.000000 2.421380 2.463388 5.606283 6.448121 0.000000 1.451712 2.930752 5.885320 5.675334 1.537252 0.000000 2.304386 3.060322 4.134923 6.906139 1.488785 2.309862 0.000000 3.700595 1.430563 6.556129 5.931415 1.520289 2.539295 2.558955 0.000000 1.375222 3.863569 3.662416 6.813945 2.347856 2.241085 1.389273 3.609237 0.000000 2.418442 2.435028 6.518240 4.165854 2.544926 1.510217 3.224186 2.775294 3.147055 0.000000 2.449891 4.962541 2.434981 7.568105 3.676197 3.584396 2.430540 4.855231 1.387729 4.317635 0.000000 3.511349 1.369905 6.802927 3.659895 2.847686 2.534338 3.480307 2.346609 3.810178 1.399828 4.909921 0.000000 3.599095 3.643425 3.645370 7.740654 2.602057 3.672614 1.382781 3.217192 2.409417 4.434268 2.834229 4.383419 0.000000 3.680957 5.328189 1.367580 8.327915 4.238873 4.574001 2.770437 5.221272 2.379646 5.273868 1.397520 5.575041 2.436364 0.000000 5.186452 7.471861 1.443798 9.592976 6.446175 6.413461 5.057702 7.514368 4.229711 6.990436 2.844458 7.457737 4.860043 2.425764 0.000000 4.122693 4.769242 2.350919 8.404982 3.823325 4.608051 2.385572 4.548920 2.754436 5.320793 2.437286 5.351744 1.396177 1.406708 3.687241 0.000000 2.983122 3.691586 7.209291 3.657621 3.852770 2.523037 4.417210 4.154583 3.986224 1.402541 4.957044 2.413589 5.656804 6.081181 7.430546 6.376156 0.000000 2.957788 6.063416 2.879454 7.895484 4.824553 4.342591 3.769915 6.055480 2.489840 4.947607 1.450881 5.741478 4.285035 2.467386 2.503638 3.762570 5.211171 0.000000 4.286828 7.154690 2.505920 8.858394 6.018808 5.651931 4.820120 7.203040 3.673986 6.203102 2.389781 6.895836 5.044709 2.779460 1.510551 4.186168 6.431948 1.334621 0.000000 4.653922 2.351707 7.675056 2.385695 4.242108 3.817682 4.763380 3.585561 4.981600 2.428189 5.922052 1.397146 5.546134 6.557088 8.246870 6.390639 2.787349 6.606674 7.675297 0.000000 6.191667 8.714645 2.382648 11.056618 7.411059 7.455030 6.040368 8.580747 5.265208 8.219519 3.932792 8.767164 5.758496 3.449256 1.533187 4.548341 8.679326 3.535829 2.481448 9.649001 0.000000 6.186605 8.036350 2.382712 9.656538 7.427820 7.349357 6.036934 8.318574 5.260984 7.663498 3.931934 7.974687 5.759210 3.447913 1.533354 4.547418 8.004488 3.535347 2.481370 8.547293 2.506639 0.000000 4.274702 4.156774 8.050840 2.385223 4.972223 3.809703 5.490061 4.957783 5.125152 2.429650 5.972333 2.788810 6.604854 7.004032 8.237220 7.279368 1.395278 6.164500 7.276101 2.413084 9.583171 8.592288 0.000000 4.963538 3.637601 8.259470 1.360880 5.127998 4.314620 5.631279 4.731142 5.541180 2.804991 6.393529 2.417226 6.555760 7.212155 8.612724 7.282875 2.414970 6.796955 7.851678 1.393660 10.032098 8.845191 1.393085 0.000000 2.931027 3.400056 6.020564 7.409564 1.097493 2.173896 2.099349 2.162043 2.910739 3.422664 4.167017 3.839173 3.008858 4.683652 6.870247 4.220309 4.628638 5.284995 6.459287 5.230016 7.649312 7.998668 5.831519 6.080521 0.000000 2.075848 3.687318 6.751454 6.124428 2.166126 1.097639 3.189471 3.083441 3.098476 2.125766 4.403892 3.239180 4.537136 5.456193 7.207683 5.509682 2.787096 5.015180 6.344276 4.438267 8.136151 8.230725 4.115043 4.785909 2.330923 0.000000 4.485918 2.041114 6.587118 6.747523 2.163702 3.487318 2.831343 1.095567 4.112713 3.825752 5.220485 3.255650 3.012712 5.308481 7.699538 4.376473 5.216652 6.546858 7.593171 4.369116 8.695573 8.496043 5.972927 5.623037 2.533074 4.034636 0.000000 4.234005 2.061524 7.575248 5.994831 2.165192 2.871044 3.488860 1.097886 4.420602 3.023304 5.744312 2.680140 4.240730 6.223349 8.482714 5.592085 4.262127 6.858997 8.069091 3.786594 9.518792 9.326988 5.024567 4.832236 2.469063 3.048359 1.760147 0.000000 4.460626 3.646603 4.507657 8.089680 2.911194 4.247356 2.156354 3.100476 3.399366 4.941224 3.918574 4.661650 1.084459 3.419328 5.811577 2.157478 6.263337 5.369330 6.101833 5.792216 6.639926 6.647418 7.148923 6.945979 3.182065 5.033880 2.535358 4.070706 0.000000 5.209616 5.481487 2.563697 9.188369 4.733847 5.641549 3.370998 5.284860 3.841954 6.307039 3.419622 6.199055 2.148203 2.166302 4.006160 1.087525 7.391281 4.632186 4.823159 7.168322 4.695439 4.697355 8.230717 8.128592 5.068755 6.537865 4.924470 6.333911 2.474931 0.000000 2.862746 4.590596 7.316676 4.528883 4.236381 2.730667 4.752803 4.828297 4.085633 2.164741 4.974181 3.404002 6.067551 6.238168 7.379090 6.700483 1.087192 4.995446 6.224369 3.874430 8.523664 8.046858 2.146669 3.394413 4.845618 2.724647 5.894191 4.899624 6.767790 7.760278 0.000000 2.682870 6.179384 3.962084 7.569021 4.914735 4.113316 4.141907 6.176963 2.756638 4.657025 2.206670 5.646744 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AuxInfo=1/0/N:21,22,23,17,13,16,18,19,20,8,24,7,10,11,5,14,12,9,6,15,4,2,1,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:42OOOOCCC3CC3C3C3C3C3C3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s5;s1s7;s6;s9;s2s10;s7;s3s11;s3;s13s14;s10;s11;s15s18;s12;s15;s15;s17;s4s20s23;s5;s6;s8;s8;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.019154 0.000000 4.931975 6.718181 0.000000 6.339435 4.780266 9.349827 0.000000 2.460445 2.513217 5.712143 6.534106 0.000000 1.533798 2.980738 6.042208 5.752361 1.565068 0.000000 2.350767 3.132144 4.209818 6.990443 1.525240 2.408912 0.000000 3.757385 1.475782 6.673447 6.035965 1.536199 2.568625 2.596789 0.000000 1.407843 3.933678 3.704128 6.880718 2.388196 2.352481 1.409386 3.659968 0.000000 2.479345 2.478232 6.677867 4.242459 2.576051 1.514156 3.319795 2.814406 3.247436 0.000000 2.482189 5.063616 2.457840 7.630750 3.745685 3.712085 2.480865 4.937339 1.409220 4.444373 0.000000 3.554008 1.405259 6.917671 3.687883 2.901753 2.568663 3.556706 2.418968 3.872201 1.423357 4.993034 0.000000 3.658809 3.746544 3.708346 7.833036 2.673154 3.794621 1.405514 3.288210 2.431965 4.559479 2.876752 4.489068 0.000000 3.736727 5.446838 1.401595 8.422497 4.311565 4.716906 2.809925 5.305254 2.407125 5.429662 1.431487 5.688326 2.448357 0.000000 5.241331 7.743643 1.517477 9.929264 6.540357 6.583816 5.137913 7.679341 4.284020 7.258440 2.889057 7.727957 4.931634 2.500805 0.000000 4.199062 4.901353 2.405396 8.511329 3.916104 4.762590 2.437855 4.646221 2.796802 5.484420 2.488212 5.482921 1.417577 1.412648 3.761373 0.000000 3.047814 3.740062 7.369256 3.739673 3.897345 2.539098 4.520405 4.209858 4.094387 1.415432 5.087939 2.430623 5.787345 6.247655 7.724384 6.546210 0.000000 3.028718 6.141726 2.848934 7.893917 4.921820 4.495316 3.842370 6.147588 2.546976 5.069898 1.461890 5.793430 4.334628 2.492806 2.518211 3.803157 5.338692 0.000000 4.377583 7.325401 2.499088 8.982416 6.146179 5.838790 4.927125 7.350175 3.760946 6.404629 2.447137 7.047568 5.130687 2.849177 1.524190 4.261597 6.644503 1.363098 0.000000 4.691909 2.388054 7.756061 2.393486 4.306543 3.864910 4.832911 3.675205 5.031003 2.472766 5.981889 1.409678 5.637832 6.650067 8.544169 6.501707 2.822099 6.614636 7.800889 0.000000 5.704332 8.482057 2.468218 11.057478 6.890325 7.031486 5.561994 8.158192 4.798451 7.960167 3.568890 8.551529 5.335909 3.189180 1.547501 4.242135 8.490917 3.344062 2.528096 9.525020 0.000000 6.597387 8.812649 2.403020 10.651978 7.882514 7.923522 6.440702 8.905871 5.638803 8.438637 4.236559 8.789072 6.094035 3.695227 1.536649 4.804471 8.832478 3.740082 2.541692 9.449979 2.555585 0.000000 4.317672 4.225254 8.171898 2.476368 5.037910 3.843201 5.589948 5.049353 5.208540 2.466350 6.066692 2.821629 6.731563 7.144687 8.547008 7.434401 1.406946 6.220897 7.440603 2.460121 9.474902 9.498040 0.000000 4.988707 3.682752 8.331597 1.404770 5.187448 4.349159 5.702285 4.820391 5.588440 2.838792 6.445997 2.428229 6.649296 7.306517 8.913412 7.396027 2.434175 6.792954 7.968761 1.407702 9.940249 9.775108 1.420370 0.000000 3.016450 3.432844 6.180827 7.497804 1.109697 2.201467 2.169301 2.142217 3.002780 3.442310 4.289903 3.885684 3.109244 4.798598 6.949987 4.347651 4.667123 5.459177 6.634646 5.290750 7.061152 8.368583 5.892677 6.138412 0.000000 2.085448 3.830603 6.834118 6.294008 2.241541 1.102265 3.269414 3.211642 3.146801 2.179825 4.451410 3.367261 4.646452 5.529693 7.238587 5.622714 2.822162 5.092343 6.427840 4.584806 7.523033 8.639774 4.192074 4.902213 2.388588 0.000000 4.535259 2.051775 6.672660 6.816159 2.192943 3.529726 2.842152 1.101869 4.139244 3.861874 5.274647 3.303708 3.048583 5.352767 7.824070 4.432831 5.267304 6.609703 7.705814 4.427645 8.252498 9.001146 6.050869 5.688009 2.553053 4.176001 0.000000 4.302395 2.106444 7.701477 6.135754 2.184145 2.882925 3.537298 1.109973 4.484918 3.047903 5.836714 2.763241 4.320189 6.316169 8.638299 5.697125 4.307884 6.971411 8.226671 3.904913 9.049506 9.910274 5.123912 4.947643 2.428068 3.187075 1.801577 0.000000 4.532883 3.742605 4.581171 8.181606 2.989373 4.365948 2.182557 3.171052 3.433686 5.059913 3.972524 4.767807 1.095824 3.438536 5.891367 2.177765 6.389001 5.429718 6.196396 5.886714 6.227605 6.979460 7.278394 7.044706 3.281834 5.168986 2.575556 4.151208 0.000000 5.292339 5.637135 2.601836 9.299683 4.849396 5.808627 3.438866 5.409606 3.889679 6.484003 3.463931 6.348681 2.195612 2.163112 4.063633 1.093328 7.571070 4.653242 4.870992 7.295348 4.480660 4.857116 8.396863 8.254521 5.218843 6.670177 5.014073 6.466532 2.528061 0.000000 2.924406 4.635148 7.483722 4.636538 4.259851 2.724190 4.845881 4.863862 4.195269 2.166180 5.111693 3.422863 6.188485 6.407847 7.643971 6.866437 1.095912 5.160651 6.453564 3.917800 8.294828 8.803384 2.167707 3.428724 4.863399 2.683932 5.931998 4.918940 6.882947 7.933948 0.000000 2.747107 6.144982 3.927933 7.369854 4.996770 4.231393 4.197703 6.217766 2.800543 4.669185 2.202814 5.561098 4.964288 3.463408 3.527018 4.668466 4.675302 1.094669 2.150182 6.303814 4.281715 4.632835 5.533775 6.278748 5.563428 4.714331 6.840826 6.927384 6.045695 5.595592 4.358914 0.000000 5.097337 8.192373 3.460623 9.384678 7.069041 6.596709 5.930542 8.281694 4.687586 7.072532 3.458416 7.783057 6.208309 3.938021 2.244949 5.349133 7.119171 2.151486 1.096199 8.437635 3.089199 2.751581 7.828656 8.446526 7.563476 7.115131 8.702068 9.119703 7.279458 5.927241 6.832113 2.513503 0.000000 5.588231 2.599043 8.172390 2.612496 4.909126 4.741850 5.363896 4.014492 5.737666 3.460225 6.628961 2.176466 5.951184 7.111337 9.085561 6.809423 3.914365 7.348976 8.467328 1.092305 10.114759 9.903874 3.451406 2.176974 5.884977 5.506270 4.548851 4.264527 6.045287 7.480951 5.010094 7.141714 9.139219 0.000000 5.008712 7.917413 2.731585 10.738758 6.105677 6.277718 4.879650 7.445322 4.159177 7.343977 3.135882 8.011701 4.775835 2.945470 2.193693 3.895594 7.935831 3.146796 2.772461 9.089682 1.104006 3.511554 9.025951 9.541084 6.162682 6.682332 7.563639 8.273094 5.665104 4.296889 7.703518 4.022157 3.485810 9.724898 0.000000 6.519417 8.960262 2.694524 11.790548 7.412892 7.747782 6.030214 8.598023 5.478778 8.698667 4.293663 9.176815 5.559151 3.578048 2.190765 4.360896 9.338696 4.298150 3.487561 10.163928 1.104780 2.770895 10.316946 10.684788 7.537736 8.277148 8.555763 9.522796 6.320959 4.333043 9.212729 5.295345 4.056125 10.672883 1.796881 0.000000 6.263772 9.342292 3.442071 11.641968 7.692492 7.672817 6.441299 9.025030 5.540079 8.595826 4.319811 9.297048 6.347844 4.174240 2.191245 5.306394 8.987378 3.768518 2.788604 10.242676 1.105358 2.852491 9.964073 10.539650 7.837078 8.073665 9.194852 9.872192 7.270238 5.582063 8.678715 4.536214 2.963836 10.892118 1.787914 1.796986 0.000000 7.279930 9.220064 2.595759 11.365649 8.297633 8.525499 6.802997 9.258990 6.189380 9.095500 4.828569 9.349116 6.239630 3.993114 2.178230 4.859352 9.612378 4.593387 3.492309 10.043543 2.796838 1.103359 10.298927 10.486156 8.731811 9.267720 9.225902 10.293964 7.009428 4.668834 9.641042 5.566168 3.815446 10.419760 3.786433 2.556489 3.217326 0.000000 6.615951 8.531748 2.665555 10.017102 7.905611 7.886619 6.483773 8.806210 5.686450 8.206864 4.332641 8.450067 6.162119 3.849095 2.183220 4.920873 8.540973 3.817529 2.769958 8.965640 3.513977 1.102861 9.060347 9.247128 8.521072 8.682998 8.928965 9.829314 7.038547 4.993058 8.598456 4.614999 2.921838 9.363897 4.352490 3.786504 3.854451 1.790810 0.000000 7.159632 9.689703 3.390218 11.293270 8.658185 8.570251 7.268968 9.763370 6.342972 9.103831 4.936691 9.566710 7.036350 4.599868 2.180545 5.789368 9.375661 4.177358 2.835266 10.214861 2.812307 1.105044 10.041286 10.428397 9.105921 9.205281 9.922903 10.730843 7.959409 5.894557 9.239163 4.930358 2.636525 10.730107 3.837235 3.113484 2.662305 1.793365 1.795565 0.000000 5.027928 5.322007 8.858571 2.745006 6.022174 4.715820 6.540793 6.117474 6.012905 3.457561 6.763151 3.918545 7.707619 7.914426 9.086951 8.330203 2.178765 6.709711 7.868297 3.454640 10.028880 9.980260 1.096922 2.193546 6.829256 4.927560 7.134143 6.146063 8.309080 9.304633 2.502623 5.901251 8.118034 4.359633 9.618206 10.927820 10.421747 10.847997 9.518430 10.430740 0.000000 6.680969 5.608774 9.814268 0.989233 7.151600 6.200538 7.605832 6.789763 7.345801 4.712080 8.042416 4.408092 8.524918 8.933713 10.262917 9.149078 3.926070 8.143736 9.208154 3.234586 11.395593 10.961295 2.532422 1.984135 8.088385 6.644620 7.633749 6.852529 8.950845 9.976101 4.652711 7.512501 9.506642 3.583790 11.094675 12.187492 11.901247 11.740547 10.317463 11.523665 2.378649 0.000000 0.4681947 0.1336438 0.1203642 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= 264 264 264 264 264 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13897 LenP2D= 43986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.31D-04 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= 264 264 264 264 264 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1072.02888474691 -1072.15860875907 -0.129724012164 -1072.37606067981 -0.217451920738 -1072.38409228907 -0.008031609263 -1072.40072739673 -0.016635107654 -1072.40195191949 -0.001224522761 -1072.40200785227 -0.000055932785 -1072.40202787505 -0.000020022782 -1072.40193679534 0.000091079711 -1072.40194286687 -0.000006071522 -1072.40193980736 0.000003059506 -1072.40194373536 -0.000003928002 -1072.40194382633 -0.000000090971 -1072.40194382806 -0.000000001731 -1072.40194382821 -0.000000000149 -1072.40194382829 -0.000000000079 -1072.40194382832 -0.000000000029 -1072.40194383 17 1.068913169873e+03 -6.557359349370e+03 2.388592414747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.67507662e-02 -2.76952189e-01 -1.06357633e+00 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 8 8 8 8 6 6 6 6 6 6 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 0.008982865 -0.016526877 -0.019772621 0.000511218 0.007661062 0.022246867 0.002149170 0.009002337 0.008210983 -0.017124676 -0.004486157 0.026008027 0.001286522 -0.000979244 -0.002650744 -0.041819128 0.008127727 -0.013769255 -0.002640586 0.008006501 0.007475810 0.005170123 0.020077759 -0.009684857 0.013192485 0.005632536 0.013339456 0.006323274 0.005223759 -0.011015325 -0.005642011 -0.015734512 -0.016219686 -0.006594106 -0.019296190 0.003651330 0.002161410 0.003010930 0.002601889 -0.008910833 0.024099588 0.012269859 0.024878064 -0.029929033 -0.006918259 0.009571961 0.004930053 0.009135177 -0.001332202 -0.000711782 -0.000408502 -0.011743025 0.007304946 -0.001715438 0.011541795 -0.009182733 0.000168806 -0.007497090 0.001958786 0.014067401 0.006269637 0.007179292 -0.003490184 -0.002198714 -0.002931881 0.009454355 0.006178373 -0.006424296 -0.018108452 0.011954909 0.012336803 -0.005514827 -0.004988638 0.007618446 -0.004546085 0.002998088 -0.003441844 -0.007837852 0.002243779 0.001695260 0.005111935 -0.006613475 0.002029159 -0.006160139 -0.002344890 0.005648820 0.003957835 0.005218191 -0.001240445 0.002746138 0.003448424 -0.000093879 -0.004723691 -0.005725387 -0.001362119 -0.004520895 0.007717545 -0.004533413 0.001482357 -0.001104870 0.001903898 0.003474481 -0.002262257 0.002101295 -0.005155807 0.002496792 0.000616468 0.006111416 0.001427784 -0.005344754 -0.001838367 0.005011058 0.003684326 0.002111410 -0.005551816 -0.001916937 0.000076942 0.002373545 -0.004298723 -0.003235089 -0.002982376 -0.007210756 -0.002527153 -0.006030931 -0.014204177 -0.003889243 0.041819128 0.009752780 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1072.42717101822 -1072.42718942463 -0.000018406416 -1072.42718932949 0.000000095137 -1072.42718950292 -0.000000173421 -1072.42718952499 -0.000000022078 -1072.42718952803 -0.000000003035 -1072.42718952817 -0.000000000141 -1072.42718952824 -0.000000000069 -1072.42718952824 -0.000000000002 -1072.42718953 9 1.067233321414e+03 -6.490417597722e+03 2.356321524052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 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. Fock matrices will be formed incrementally for 20 cycles. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796086 -18.791991 -18.788184 -18.778992 -9.974302 -9.971725 -9.970107 -9.969047 -9.963749 -9.958229 -9.955088 -9.932082 -9.915245 -9.913875 -9.910539 -9.909832 -9.908411 -9.905886 -9.905667 -9.901788 -9.901727 -9.894512 -9.885806 -9.885332 -0.974921 -0.973335 -0.964316 -0.954348 -0.783384 -0.775467 -0.751933 -0.742843 -0.707421 -0.694466 -0.684200 -0.660998 -0.643571 -0.623580 -0.616320 -0.590771 -0.567272 -0.560401 -0.548241 -0.535354 -0.522028 -0.497421 -0.480947 -0.469160 -0.456493 -0.448941 -0.440537 -0.433413 -0.423816 -0.409177 -0.401480 -0.396673 -0.393092 -0.390786 -0.384277 -0.380201 -0.371786 -0.362463 -0.359954 -0.355783 -0.347869 -0.343296 -0.341572 -0.337293 -0.328316 -0.320156 -0.314733 -0.311037 -0.306499 -0.305855 -0.297073 -0.292457 -0.276903 -0.266723 -0.264625 -0.258142 -0.243892 -0.207160 -0.195198 -0.181362 -0.176310 -0.060462 -0.044274 -0.032386 -0.015166 0.011562 0.029240 0.041859 0.049468 0.059335 0.083257 0.089530 0.094888 0.097684 0.108832 0.113397 0.117060 0.121290 0.126335 0.133156 0.135517 0.138888 0.145110 0.147990 0.152938 0.161953 0.163159 0.168598 0.170244 0.172105 0.179092 0.181956 0.186829 0.190084 0.193392 0.198905 0.203843 0.204590 0.216269 0.220209 0.223528 0.230734 0.239072 0.239753 0.249165 0.255578 0.259484 0.274850 0.284107 0.291804 0.295247 0.298579 0.304310 0.308122 0.310318 0.320550 0.324795 0.326290 0.334185 0.336602 0.338532 0.346627 0.350890 0.357442 0.360277 0.364246 0.369058 0.371932 0.374793 0.376407 0.383406 0.385323 0.392457 0.398792 0.402334 0.408112 0.412694 0.417429 0.420856 0.423230 0.427233 0.434759 0.438967 0.449675 0.458759 0.461177 0.467912 0.470607 0.487704 0.492235 0.503782 0.516366 0.522281 0.526609 0.535946 0.551406 0.561766 0.584285 0.594292 0.600594 0.605063 0.613972 0.623420 0.630064 0.634194 0.643200 0.669384 0.673924 0.694619 0.699875 0.709932 0.720909 0.734900 0.743154 0.750146 0.761330 0.803477 0.827888 0.853243 0.860559 0.871181 0.874486 0.889818 0.917217 0.920639 0.926331 0.931759 0.956608 0.958865 0.974597 0.977763 0.988203 0.994526 0.999503 1.001491 1.012979 1.024378 1.042151 1.052234 1.063305 1.072417 1.089879 1.107442 1.117408 1.125061 1.134740 1.138135 1.148854 1.161895 1.163482 1.182302 1.192004 1.215379 1.230665 1.236280 1.243588 1.275197 1.289396 1.293899 1.328531 1.415823 1.431793 1.449645 1.514798 1.707541 1.783128 1.816923 1.855474 22.280439 22.332196 22.493421 22.511472 22.538392 22.545082 22.577105 22.586617 22.601975 22.609325 22.637106 22.642001 22.657088 22.680064 22.696328 22.703881 22.736810 22.754977 22.781070 22.814171 41.511528 41.564510 41.575159 41.601059 29.116905 29.115921 29.116331 29.116075 15.957403 15.958545 15.961432 15.955344 15.958237 15.955025 15.952514 15.956208 15.954745 15.953702 15.952383 15.954642 15.955046 15.954475 15.952616 15.953032 15.954930 15.954369 15.955624 15.955785 2.501455 2.524349 2.470648 2.472668 1.584553 1.656503 1.592100 1.589025 1.602767 1.695688 1.660896 1.795900 1.649236 1.360553 1.700217 1.697030 1.570647 1.516155 1.557198 1.633200 1.709123 1.511547 1.596280 1.259580 1.286991 1.373376 1.532847 1.432125 1.561528 1.262202 1.382069 1.364829 1.409997 1.352303 1.332520 1.212136 1.404806 1.379626 1.337455 1.483320 1.298999 1.226033 1.427585 1.342496 1.623559 1.677184 1.382497 1.539753 1.740708 1.929219 1.779005 1.753617 1.946698 1.743646 1.588206 1.354804 1.896164 1.673498 1.736480 1.639374 1.730402 1.495598 1.590406 1.720855 1.750189 1.507207 1.538449 1.988458 2.111905 2.143706 1.417234 1.549058 1.518513 1.128828 1.540553 1.614680 1.535324 1.345692 1.438785 1.294878 1.307967 1.642924 1.685890 1.365099 1.554166 1.457755 1.432648 1.534440 1.747443 1.413137 1.171677 1.392583 1.462602 1.580312 1.706719 1.462588 1.525061 1.397068 1.548643 1.547956 1.258057 1.348117 1.354090 1.522119 1.408858 1.263215 1.777348 1.560634 1.523717 1.444188 1.513372 1.779179 1.461621 1.549535 1.362856 1.418141 1.792640 1.715828 1.701137 1.663883 2.026461 1.757480 1.942529 1.797376 1.650248 2.009930 1.885991 1.813451 2.122883 2.130703 1.798525 1.819766 1.903583 2.059389 1.905945 1.943138 1.985816 1.953848 2.004217 2.152183 1.842543 2.214120 2.101444 2.021963 2.207866 2.049240 1.798549 1.634891 2.034357 2.014718 2.042493 1.912746 1.924739 1.982849 1.814919 2.306953 1.840538 1.706184 2.487494 2.327591 2.082339 2.846213 2.591460 2.584065 2.999911 2.618172 1.965755 2.551122 2.538349 2.303188 2.520348 2.121714 2.289118 2.420484 2.197664 2.294251 2.255289 2.784204 2.656071 2.806992 2.801892 2.954128 2.776904 2.741134 2.819415 2.795978 2.762997 2.937127 2.943468 3.041288 2.826083 2.821894 3.010794 2.997168 2.839683 2.966065 2.880583 2.914783 2.781928 2.827722 2.666419 2.840569 2.749462 2.716861 2.763015 2.808992 2.884118 2.768397 2.878054 2.873256 2.668516 2.953893 2.827112 2.823895 2.920240 2.768675 2.896323 3.028298 3.076477 2.789320 2.932715 2.927215 2.954123 3.175334 5.070182 5.387237 5.452167 5.432661 57.408370 57.406768 57.406762 57.407072 57.407874 57.405951 57.407598 57.403440 57.402981 57.409849 57.393888 57.388290 57.400948 57.393717 57.392020 57.394615 57.402457 57.394837 57.385109 57.388565 105.845825 105.841717 105.840188 105.839487 1.067233321414D+03 PT15926.300S 2017-06-19T02:15:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O C C C C C C 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 -0.240212 -0.211522 -0.260351 -0.410303 -0.290040 -0.245461 0.230236 -0.390839 0.094613 0.349643 0.216431 0.198807 -0.412507 0.138261 0.226468 -0.432616 -0.352759 -0.334293 -0.238392 -0.530703 -0.710083 -0.709108 -0.472247 0.370618 0.257703 0.244319 0.228143 0.214832 0.240303 0.251464 0.250749 0.271138 0.242500 0.275772 0.235714 0.234981 0.210048 0.234549 0.238218 0.209338 0.220812 0.355777 0.00000 -9.97172 -9.97011 -9.96905 -9.96375 -9.95823 -9.95509 -9.93208 -9.91525 -9.91387 -9.91054 -9.90983 -9.90841 -9.90589 -9.90567 -9.90179 -9.90173 -9.89451 -9.88581 -9.88533 -0.97492 -0.97334 -0.96432 -0.95435 -0.78338 -0.77547 -0.75193 -0.74284 -0.70742 -0.69447 -0.68420 -0.66100 -0.64357 -0.62358 -0.61632 -0.59077 -0.56727 -0.56040 -0.54824 -0.53535 -0.52203 -0.49742 -0.48095 -0.46916 -0.45649 -0.44894 -0.44054 -0.43341 -0.42382 -0.40918 -0.40148 -0.39667 -0.39309 -0.39079 -0.38428 -0.38020 -0.37179 -0.36246 -0.35995 -0.35578 -0.34787 -0.34330 -0.34157 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0.64320 0.66938 0.67392 0.69462 0.69987 0.70993 0.72091 0.73490 0.74315 0.75015 0.76133 0.80348 0.82789 0.85324 0.86056 0.87118 0.87449 0.88982 0.91722 0.92064 0.92633 0.93176 0.95661 0.95887 0.97460 0.97776 0.98820 0.99453 0.99950 1.00149 1.01298 1.02438 1.04215 1.05223 1.06330 1.07242 1.08988 1.10744 1.11741 1.12506 1.13474 1.13814 1.14885 1.16190 1.16348 1.18230 1.19200 1.21538 1.23066 1.23628 1.24359 1.27520 1.28940 1.29390 1.32853 1.41582 1.43179 1.44965 1.51480 1.70754 1.78313 1.81692 1.85547 22.28044 22.33220 22.49342 22.51147 22.53839 22.54508 22.57711 22.58662 22.60198 22.60932 22.63711 22.64200 22.65709 22.68006 22.69633 22.70388 22.73681 22.75498 22.78107 22.81417 41.51153 41.56451 41.57516 41.60106 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 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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85921 0.95276 0.91990 1.00806 1.21014 1.17668 0.23794 0.41083 0.35924 1.13235 0.85932 0.94700 0.90834 1.27226 1.00533 1.14809 0.42936 0.18999 0.34517 1.13237 0.85930 0.94521 0.92542 1.09194 1.15501 1.16858 0.28013 0.34721 0.38024 1.13231 0.85944 0.94923 0.89908 1.18801 1.07121 1.19426 0.42423 0.28166 0.43114 1.17426 0.81401 0.71867 0.61849 0.86858 0.89167 0.88627 0.05717 0.13695 0.10157 1.17449 0.81387 0.73868 0.66045 0.76128 0.81500 0.95803 0.04820 0.06638 0.21674 1.17426 0.81392 0.74376 0.41133 0.86867 0.88012 0.88160 0.04794 -0.10147 0.03734 1.17442 0.81410 0.74388 0.64617 0.90608 0.82095 0.85811 0.14269 0.11596 0.14748 1.17440 0.81365 0.76722 0.38253 0.86161 0.90221 0.78584 0.01007 0.08994 0.13665 1.17425 0.81401 0.74480 0.36275 0.85908 0.89296 0.88142 0.09464 -0.03247 -0.15016 1.17420 0.81392 0.74256 0.43971 0.88533 0.89281 0.87873 -0.05891 -0.01510 0.03424 1.17444 0.81383 0.77033 0.35659 0.85604 0.79141 0.88664 0.07740 0.02711 0.05190 1.17437 0.81404 0.74824 0.56680 0.87162 0.89584 0.84771 0.12406 0.21190 0.14974 1.17443 0.81378 0.76990 0.35886 0.78443 0.88485 0.86278 0.06606 0.01274 0.11348 1.17456 0.81388 0.75093 0.49986 0.84662 0.79887 0.83450 -0.00555 0.01167 0.04147 1.17430 0.81410 0.74334 0.55475 0.88999 0.87144 0.87814 0.13484 0.13803 0.22447 1.17439 0.81403 0.75396 0.55394 0.82624 0.87731 0.90530 0.15543 0.06936 0.20138 1.17437 0.81404 0.75218 0.52492 0.92194 0.87954 0.81612 0.10993 0.09487 0.23000 1.17440 0.81408 0.74993 0.51605 0.89837 0.89885 0.80021 0.03298 0.16056 0.17918 1.17425 0.81409 0.74295 0.56406 0.85423 0.88223 0.92220 0.20869 0.13516 0.20640 1.17426 0.81426 0.72757 0.68865 0.90120 0.90455 0.90295 0.19730 0.19697 0.18931 1.17424 0.81427 0.72725 0.70216 0.90971 0.90804 0.89802 0.20938 0.19852 0.17629 1.17429 0.81416 0.73995 0.54491 0.86543 0.90183 0.87706 0.21514 0.20938 0.08775 1.17449 0.81402 0.77752 0.32044 0.78100 0.86335 0.87607 0.10320 -0.00625 -0.03340 0.51165 0.24352 0.51753 0.23677 0.51499 0.25876 0.51322 0.27342 0.51580 0.25191 0.51191 0.23843 0.51522 0.23975 0.51288 0.22793 0.51388 0.25636 0.50642 0.21774 0.50951 0.25042 0.50884 0.26214 0.50859 0.27710 0.50896 0.25775 0.50873 0.25145 0.50912 0.28993 0.51308 0.26550 0.48473 0.15982 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 O O O O C C C C C C 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 -0.267209 -0.237219 -0.285411 -0.430569 -0.267641 -0.253128 0.242531 -0.369841 0.075873 0.358719 0.212508 0.194310 -0.404316 0.158703 0.233189 -0.423408 -0.331330 -0.317913 -0.224592 -0.504254 -0.697006 -0.717892 -0.429901 0.329568 0.244829 0.245701 0.226247 0.213363 0.232292 0.249658 0.245039 0.259192 0.229753 0.275840 0.240074 0.229021 0.214303 0.233281 0.239818 0.200952 0.221416 0.355449 0.00000 -5.36191927e-02 -1.24457717e-01 -1.23483877e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1363 -0.3163 -3.1386 3.1575 -128.7990 -117.1882 -143.0871 1.2739 8.2876 2.4452 0.8924 12.5032 -13.3957 1.2739 8.2876 2.4452 42.7090 6.8877 -24.7769 -54.1350 -80.2217 -46.0864 -5.7998 17.5008 -13.8111 -1.7230 -8778.6532 -1870.4387 -1013.0560 304.8387 -27.2401 269.2088 17.2544 -126.6025 -6.8811 -1492.6850 -1774.2358 -506.7978 60.1400 -7.7958 32.3799 0 -1072.4271895 3.746E-9 2.927E-5 0.6635117,9.2958296,-9.9593413,0.9471181,6.1616472,1.8179308 C01 [X(C20H18O4)] -0.0536192 -0.1244577 -1.2348388 @ -0.000043951 0.000018145 0.000002162 -0.000002193 0.000007387 -0.000026763 -0.000114690 0.000115227 0.000021165 0.000007853 0.000007075 0.000021734 0.000012509 0.000004116 -0.000006048 0.000054479 -0.000060334 -0.000023082 -0.000025466 0.000004939 -0.000027670 -0.000008592 -0.000010743 -0.000002080 0.000006101 -0.000006382 0.000003642 -0.000010746 -0.000010055 0.000003583 -0.000023967 0.000020545 -0.000013603 0.000003215 0.000012939 0.000007403 0.000032204 -0.000005120 0.000001040 0.000130137 -0.000069202 0.000046635 -0.000016466 -0.000116662 -0.000086903 -0.000042136 0.000040144 -0.000023510 0.000001145 -0.000005296 0.000011018 -0.000005791 -0.000015121 -0.000001689 0.000023840 0.000023042 0.000052085 -0.000001051 0.000005149 0.000003496 0.000019875 0.000056600 -0.000013017 -0.000002357 0.000033830 0.000015715 0.000000736 -0.000008713 0.000014098 0.000000452 -0.000002143 0.000009967 -0.000005346 -0.000009446 -0.000019835 -0.000004128 -0.000013622 -0.000005125 0.000000966 0.000003795 -0.000021288 -0.000001143 -0.000003879 -0.000020493 -0.000001230 0.000011101 -0.000021718 0.000004772 0.000012579 -0.000013493 -0.000001136 -0.000016818 0.000009803 0.000000572 -0.000007474 0.000012318 0.000005570 -0.000002059 0.000013477 0.000000883 0.000012848 0.000002412 -0.000005669 -0.000021924 -0.000002365 -0.000005845 -0.000017250 0.000010742 0.000005773 -0.000016619 0.000001994 0.000007384 0.000017763 0.000005004 0.000001141 0.000014006 0.000009204 0.000004786 0.000000705 0.000009321 -0.000000304 -0.000009208 0.000021139 -0.000002184 0.000006137 0.000019522 304.2115999999998 AuxInfo=1/0/N:21,22,23,17,13,16,18,19,20,8,24,7,10,11,5,14,12,9,6,15,4,2,1,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:42OOOOCCC3CC3C3C3C3C3C3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s5;s1s7;s6;s9;s2s10;s7;s3s11;s3;s13s14;s10;s11;s15s18;s12;s15;s15;s17;s4s20s23;s5;s6;s8;s8;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000091572 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:21,22,23,17,13,16,18,19,20,8,24,7,10,11,5,14,12,9,6,15,4,2,1,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:42OOOOCCC3CC3C3C3C3C3C3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s5;s1s7;s6;s9;s2s10;s7;s3s11;s3;s13s14;s10;s11;s15s18;s12;s15;s15;s17;s4s20s23;s5;s6;s8;s8;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4884.inp" -scrdir="/scratch/" chk=000091572-Freq.chk nprocshared=4 mem=3GB #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 000091572 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 16 16 16 16 12 12 12 12 12 12 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 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 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 0 0 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 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| 0.000177 0.000049 0.031921 0.009688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.666909e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1994.4355167772 276 648 276 85 85 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 42 42 42 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 0 304.2115999999998 AuxInfo=1/0/N:21,22,23,17,13,16,18,19,20,8,24,7,10,11,5,14,12,9,6,15,4,2,1,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:42OOOOCCC3CC3C3C3C3C3C3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s5;s1s7;s6;s9;s2s10;s7;s3s11;s3;s13s14;s10;s11;s15s18;s12;s15;s15;s17;s4s20s23;s5;s6;s8;s8;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.019154 0.000000 4.931975 6.718181 0.000000 6.339434 4.780266 9.349827 0.000000 2.460445 2.513217 5.712144 6.534105 0.000000 1.533799 2.980738 6.042209 5.752361 1.565068 0.000000 2.350767 3.132144 4.209818 6.990443 1.525241 2.408912 0.000000 3.757385 1.475782 6.673447 6.035965 1.536199 2.568624 2.596788 0.000000 1.407843 3.933677 3.704129 6.880717 2.388196 2.352481 1.409386 3.659968 0.000000 2.479345 2.478232 6.677867 4.242459 2.576050 1.514155 3.319795 2.814406 3.247436 0.000000 2.482190 5.063616 2.457841 7.630749 3.745686 3.712085 2.480865 4.937339 1.409221 4.444372 0.000000 3.554007 1.405260 6.917671 3.687882 2.901753 2.568663 3.556706 2.418968 3.872200 1.423357 4.993034 0.000000 3.658810 3.746543 3.708347 7.833036 2.673155 3.794621 1.405514 3.288210 2.431966 4.559478 2.876753 4.489067 0.000000 3.736728 5.446838 1.401595 8.422497 4.311566 4.716907 2.809925 5.305254 2.407125 5.429662 1.431487 5.688326 2.448358 0.000000 5.241331 7.743642 1.517478 9.929264 6.540358 6.583817 5.137913 7.679341 4.284021 7.258440 2.889057 7.727957 4.931635 2.500805 0.000000 4.199063 4.901353 2.405396 8.511329 3.916105 4.762591 2.437855 4.646221 2.796803 5.484420 2.488211 5.482921 1.417578 1.412647 3.761373 0.000000 3.047813 3.740062 7.369256 3.739673 3.897344 2.539097 4.520405 4.209858 4.094386 1.415432 5.087938 2.430623 5.787345 6.247655 7.724384 6.546210 0.000000 3.028719 6.141726 2.848934 7.893917 4.921820 4.495317 3.842370 6.147589 2.546976 5.069898 1.461891 5.793430 4.334628 2.492806 2.518211 3.803157 5.338692 0.000000 4.377583 7.325401 2.499087 8.982416 6.146180 5.838791 4.927125 7.350175 3.760947 6.404629 2.447137 7.047568 5.130687 2.849177 1.524189 4.261596 6.644504 1.363098 0.000000 4.691910 2.388054 7.756062 2.393486 4.306543 3.864910 4.832912 3.675206 5.031003 2.472766 5.981889 1.409678 5.637832 6.650067 8.544170 6.501707 2.822099 6.614637 7.800890 0.000000 5.704332 8.482057 2.468218 11.057478 6.890326 7.031486 5.561994 8.158192 4.798452 7.960167 3.568890 8.551529 5.335910 3.189180 1.547501 4.242135 8.490917 3.344062 2.528096 9.525021 0.000000 6.597387 8.812648 2.403020 10.651977 7.882515 7.923522 6.440703 8.905871 5.638803 8.438637 4.236559 8.789071 6.094036 3.695227 1.536650 4.804470 8.832478 3.740082 2.541692 9.449979 2.555585 0.000000 4.317672 4.225254 8.171899 2.476368 5.037910 3.843201 5.589948 5.049352 5.208540 2.466350 6.066692 2.821628 6.731563 7.144688 8.547009 7.434401 1.406946 6.220898 7.440603 2.460121 9.474902 9.498041 0.000000 4.988707 3.682752 8.331597 1.404770 5.187448 4.349159 5.702286 4.820392 5.588440 2.838793 6.445997 2.428229 6.649296 7.306518 8.913412 7.396027 2.434175 6.792954 7.968761 1.407702 9.940249 9.775108 1.420370 0.000000 3.016450 3.432844 6.180826 7.497804 1.109697 2.201467 2.169300 2.142217 3.002779 3.442309 4.289903 3.885684 3.109243 4.798597 6.949986 4.347651 4.667122 5.459177 6.634645 5.290750 7.061152 8.368583 5.892677 6.138413 0.000000 2.085448 3.830603 6.834118 6.294008 2.241540 1.102265 3.269414 3.211641 3.146800 2.179825 4.451410 3.367261 4.646451 5.529693 7.238587 5.622714 2.822161 5.092343 6.427840 4.584806 7.523033 8.639774 4.192074 4.902214 2.388588 0.000000 4.535259 2.051775 6.672660 6.816159 2.192944 3.529726 2.842152 1.101869 4.139243 3.861874 5.274647 3.303709 3.048582 5.352767 7.824070 4.432831 5.267304 6.609704 7.705814 4.427646 8.252498 9.001146 6.050869 5.688009 2.553053 4.176001 0.000000 4.302395 2.106444 7.701477 6.135755 2.184144 2.882925 3.537298 1.109973 4.484917 3.047903 5.836713 2.763242 4.320189 6.316169 8.638299 5.697125 4.307884 6.971411 8.226671 3.904914 9.049506 9.910274 5.123912 4.947643 2.428068 3.187075 1.801577 0.000000 4.532884 3.742604 4.581171 8.181606 2.989374 4.365948 2.182557 3.171052 3.433686 5.059913 3.972524 4.767807 1.095824 3.438536 5.891367 2.177766 6.389001 5.429718 6.196395 5.886715 6.227605 6.979460 7.278393 7.044706 3.281833 5.168986 2.575556 4.151208 0.000000 5.292340 5.637134 2.601836 9.299682 4.849396 5.808627 3.438866 5.409606 3.889679 6.484002 3.463930 6.348681 2.195612 2.163111 4.063633 1.093327 7.571070 4.653241 4.870992 7.295348 4.480660 4.857116 8.396863 8.254520 5.218842 6.670177 5.014072 6.466531 2.528061 0.000000 2.924406 4.635148 7.483722 4.636538 4.259851 2.724190 4.845881 4.863862 4.195269 2.166180 5.111693 3.422862 6.188485 6.407847 7.643971 6.866437 1.095911 5.160652 6.453564 3.917799 8.294828 8.803384 2.167707 3.428724 4.863400 2.683933 5.931998 4.918940 6.882947 7.933947 0.000000 2.747107 6.144982 3.927933 7.369853 4.996770 4.231393 4.197703 6.217766 2.800543 4.669185 2.202814 5.561097 4.964288 3.463409 3.527018 4.668466 4.675301 1.094669 2.150183 6.303814 4.281715 4.632835 5.533775 6.278748 5.563428 4.714331 6.840826 6.927384 6.045695 5.595592 4.358913 0.000000 5.097337 8.192373 3.460623 9.384678 7.069041 6.596709 5.930542 8.281694 4.687586 7.072532 3.458416 7.783056 6.208309 3.938021 2.244949 5.349133 7.119170 2.151486 1.096199 8.437635 3.089200 2.751581 7.828656 8.446526 7.563475 7.115131 8.702068 9.119703 7.279457 5.927241 6.832113 2.513503 0.000000 5.588231 2.599043 8.172390 2.612496 4.909126 4.741849 5.363896 4.014492 5.737666 3.460225 6.628960 2.176466 5.951184 7.111338 9.085561 6.809424 3.914364 7.348976 8.467329 1.092304 10.114759 9.903874 3.451406 2.176974 5.884977 5.506270 4.548851 4.264527 6.045287 7.480951 5.010093 7.141714 9.139219 0.000000 5.008712 7.917412 2.731586 10.738758 6.105677 6.277718 4.879649 7.445321 4.159178 7.343976 3.135882 8.011700 4.775835 2.945470 2.193693 3.895593 7.935831 3.146795 2.772461 9.089682 1.104006 3.511555 9.025951 9.541084 6.162681 6.682332 7.563639 8.273093 5.665103 4.296889 7.703518 4.022158 3.485810 9.724897 0.000000 6.519417 8.960262 2.694525 11.790547 7.412893 7.747783 6.030214 8.598023 5.478779 8.698667 4.293663 9.176815 5.559152 3.578048 2.190765 4.360895 9.338696 4.298150 3.487560 10.163929 1.104780 2.770895 10.316946 10.684788 7.537736 8.277148 8.555763 9.522796 6.320960 4.333044 9.212730 5.295346 4.056125 10.672883 1.796881 0.000000 6.263773 9.342293 3.442072 11.641968 7.692493 7.672818 6.441300 9.025030 5.540080 8.595826 4.319812 9.297048 6.347845 4.174241 2.191245 5.306394 8.987378 3.768518 2.788603 10.242676 1.105359 2.852492 9.964074 10.539650 7.837078 8.073665 9.194853 9.872193 7.270238 5.582063 8.678715 4.536214 2.963836 10.892118 1.787914 1.796986 0.000000 7.279930 9.220063 2.595758 11.365649 8.297633 8.525499 6.802997 9.258990 6.189380 9.095500 4.828569 9.349115 6.239631 3.993113 2.178229 4.859352 9.612378 4.593386 3.492308 10.043543 2.796838 1.103359 10.298927 10.486156 8.731811 9.267719 9.225902 10.293963 7.009428 4.668833 9.641041 5.566168 3.815446 10.419760 3.786433 2.556489 3.217326 0.000000 6.615951 8.531747 2.665554 10.017101 7.905612 7.886619 6.483773 8.806210 5.686450 8.206864 4.332641 8.450066 6.162119 3.849095 2.183220 4.920872 8.540973 3.817529 2.769958 8.965640 3.513977 1.102861 9.060347 9.247128 8.521071 8.682997 8.928964 9.829314 7.038546 4.993057 8.598456 4.614999 2.921838 9.363897 4.352490 3.786504 3.854452 1.790810 0.000000 7.159632 9.689702 3.390217 11.293269 8.658185 8.570251 7.268968 9.763370 6.342973 9.103831 4.936690 9.566709 7.036350 4.599868 2.180545 5.789367 9.375661 4.177358 2.835266 10.214861 2.812307 1.105044 10.041286 10.428397 9.105920 9.205280 9.922903 10.730843 7.959408 5.894557 9.239164 4.930358 2.636526 10.730107 3.837236 3.113484 2.662305 1.793364 1.795565 0.000000 5.027928 5.322008 8.858571 2.745006 6.022174 4.715820 6.540793 6.117474 6.012905 3.457561 6.763151 3.918545 7.707620 7.914427 9.086952 8.330204 2.178766 6.709712 7.868297 3.454640 10.028880 9.980260 1.096923 2.193547 6.829256 4.927560 7.134144 6.146064 8.309081 9.304633 2.502623 5.901251 8.118034 4.359633 9.618206 10.927820 10.421748 10.847997 9.518430 10.430740 0.000000 6.680969 5.608775 9.814268 0.989234 7.151601 6.200539 7.605833 6.789764 7.345801 4.712081 8.042417 4.408092 8.524919 8.933714 10.262917 9.149078 3.926071 8.143736 9.208155 3.234587 11.395594 10.961295 2.532423 1.984135 8.088386 6.644621 7.633750 6.852530 8.950845 9.976101 4.652712 7.512501 9.506642 3.583790 11.094675 12.187493 11.901247 11.740547 10.317463 11.523665 2.378650 0.000000 C20H18O4 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 0 304.2115999999998 AuxInfo=1/0/N:21,22,23,17,13,16,18,19,20,8,24,7,10,11,5,14,12,9,6,15,4,2,1,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:42OOOOCCC3CC3C3C3C3C3C3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s5;s1s7;s6;s9;s2s10;s7;s3s11;s3;s13s14;s10;s11;s15s18;s12;s15;s15;s17;s4s20s23;s5;s6;s8;s8;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4681946 0.1336437 0.1203642 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= 16290 NPrTT= 83994 LenC2= 13897 LenP2D= 43986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.31D-04 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= 264 264 264 264 264 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1072.08385793012 -1072.19611258254 -0.112254652428 -1072.40025276740 -0.204140184856 -1072.40812537696 -0.007872609563 -1072.42501413911 -0.016888762146 -1072.42721232943 -0.002198190318 -1072.42730720908 -0.000094879654 -1072.42732530255 -0.000018093467 -1072.42726957758 0.000055724972 -1072.42727538292 -0.000005805347 -1072.42727221037 0.000003172553 -1072.42727666097 -0.000004450598 -1072.42727675818 -0.000000097206 -1072.42727675968 -0.000000001509 -1072.42727676000 -0.000000000317 -1072.42727676003 -0.000000000027 -1072.42727676007 -0.000000000041 -1072.42727676 17 1.067232936545e+03 -6.490416836784e+03 2.356321106702e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250930 IEndB= 250930 NGot= 402653184 MDV= 402495347 LenX= 402495347 LenY= 402418730 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652484 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 5.21D+02 1.24D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.49D+02 1.90D+00. 126 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 6.73D-01 5.87D-02. 126 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 3.22D-04 1.28D-03. 93 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 6.06D-08 1.92D-05. 11 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 6.81D-12 3.41D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 3.37D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 611 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.437 4.778 233.152 2.055 -16.868 173.123 467.206 22.583 469.183 11.310 -64.919 365.771 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6674.900S 2017-06-19T02:43:09.000+02:00 -18.79609 -18.79200 -18.78818 -18.77899 -9.97431 -9.97173 -9.97011 -9.96906 -9.96376 -9.95823 -9.95508 -9.93209 -9.91526 -9.91388 -9.91054 -9.90984 -9.90842 -9.90590 -9.90567 -9.90180 -9.90174 -9.89452 -9.88580 -9.88532 -0.97493 -0.97334 -0.96432 -0.95435 -0.78340 -0.77548 -0.75194 -0.74285 -0.70742 -0.69447 -0.68420 -0.66100 -0.64357 -0.62357 -0.61632 -0.59077 -0.56727 -0.56041 -0.54824 -0.53536 -0.52203 -0.49743 -0.48095 -0.46917 -0.45650 -0.44895 -0.44054 -0.43341 -0.42382 -0.40918 -0.40148 -0.39667 -0.39309 -0.39079 -0.38428 -0.38020 -0.37179 -0.36247 -0.35995 -0.35579 -0.34787 -0.34329 -0.34157 -0.33729 -0.32832 -0.32016 -0.31473 -0.31104 -0.30650 -0.30586 -0.29707 -0.29246 -0.27691 -0.26673 -0.26463 -0.25814 -0.24389 -0.20716 -0.19520 -0.18136 -0.17631 -0.06047 -0.04428 -0.03239 -0.01517 0.01156 0.02924 0.04186 0.04946 0.05933 0.08325 0.08951 0.09488 0.09769 0.10883 0.11340 0.11706 0.12130 0.12633 0.13316 0.13552 0.13889 0.14510 0.14799 0.15293 0.16195 0.16317 0.16860 0.17024 0.17211 0.17909 0.18195 0.18683 0.19009 0.19339 0.19890 0.20385 0.20460 0.21626 0.22021 0.22354 0.23074 0.23906 0.23975 0.24916 0.25559 0.25948 0.27484 0.28409 0.29180 0.29525 0.29858 0.30431 0.30813 0.31031 0.32056 0.32477 0.32627 0.33420 0.33660 0.33853 0.34662 0.35088 0.35744 0.36027 0.36423 0.36904 0.37192 0.37478 0.37641 0.38340 0.38529 0.39244 0.39878 0.40231 0.40809 0.41269 0.41742 0.42088 0.42322 0.42720 0.43475 0.43897 0.44966 0.45876 0.46119 0.46792 0.47060 0.48769 0.49226 0.50377 0.51636 0.52227 0.52662 0.53600 0.55141 0.56175 0.58428 0.59429 0.60057 0.60504 0.61396 0.62342 0.63006 0.63420 0.64322 0.66936 0.67392 0.69461 0.69987 0.70993 0.72094 0.73489 0.74317 0.75013 0.76132 0.80348 0.82789 0.85324 0.86055 0.87118 0.87448 0.88981 0.91721 0.92063 0.92633 0.93175 0.95662 0.95886 0.97460 0.97776 0.98820 0.99451 0.99950 1.00150 1.01298 1.02438 1.04215 1.05224 1.06330 1.07242 1.08989 1.10744 1.11742 1.12506 1.13475 1.13813 1.14887 1.16190 1.16348 1.18230 1.19200 1.21539 1.23066 1.23628 1.24359 1.27520 1.28938 1.29390 1.32853 1.41582 1.43178 1.44965 1.51480 1.70754 1.78313 1.81694 1.85547 22.28043 22.33219 22.49342 22.51147 22.53838 22.54508 22.57710 22.58661 22.60197 22.60932 22.63711 22.64200 22.65708 22.68006 22.69632 22.70387 22.73681 22.75497 22.78106 22.81417 41.51152 41.56451 41.57515 41.60106 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 O O O O C C C C C C 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 -0.267265 -0.237227 -0.285398 -0.430560 -0.267817 -0.252992 0.242472 -0.369739 0.076030 0.358584 0.212573 0.194326 -0.404327 0.158593 0.233184 -0.423353 -0.331353 -0.317876 -0.224662 -0.504267 -0.696946 -0.717874 -0.429898 0.329587 0.244840 0.245703 0.226220 0.213362 0.232279 0.249657 0.245065 0.259196 0.229786 0.275852 0.240053 0.228991 0.214299 0.233266 0.239816 0.200954 0.221419 0.355448 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 23 24 O O O O C C C C C C C C C C C C C C C C C C C C -0.267265 -0.237227 -0.285398 -0.075112 -0.022977 -0.007289 0.242472 0.069843 0.076030 0.358584 0.212573 0.194326 -0.172047 0.158593 0.233184 -0.173696 -0.086288 -0.058679 0.005124 -0.228415 -0.013603 -0.043838 -0.208480 0.329587 0.00000 9.54134965e-02 -1.66981054e-01 1.22725098e+00 2.93436524e+02 4.77788969e+00 2.33152483e+02 2.05532826e+00 -1.68677549e+01 1.73122990e+02 -0.0006 0.0005 0.0006 4.4495 5.4295 15.4886 22.5082 37.7260 55.1459 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3740 37.6054 55.1233 71.3097 100.2536 123.9705 162.6147 185.2178 190.5986 216.4473 241.5622 249.8161 263.6719 272.9466 276.9239 290.5467 320.4456 343.8077 359.9029 362.4912 393.7429 414.7589 434.9180 445.6681 459.6600 465.4925 486.0615 509.3581 519.1058 548.1271 564.5375 581.6258 605.6177 612.3351 633.2190 643.6805 682.8642 693.9045 714.1197 719.8017 743.0345 760.1623 778.8500 789.5400 801.5493 814.6515 838.8977 854.6687 864.6692 866.0260 883.5890 915.5087 918.8860 927.5513 931.2315 933.0624 942.3591 968.0852 988.8535 996.7888 1009.9657 1050.8080 1088.6200 1105.5598 1109.3470 1138.0453 1143.4199 1164.2706 1177.8929 1195.6664 1204.9300 1209.6803 1217.2074 1226.5390 1239.4435 1245.5491 1255.4133 1261.9948 1275.8183 1283.1361 1300.4764 1321.6022 1368.2763 1374.5540 1376.9778 1395.3576 1400.4214 1401.0803 1439.6309 1445.2298 1451.4571 1457.1878 1460.8826 1469.3026 1472.4524 1482.4043 1496.0151 1587.5730 1592.7748 1625.4452 1637.1979 1647.6281 2963.0298 2979.1393 2983.2141 2994.1343 3057.4979 3083.3077 3089.4000 3091.6436 3093.9939 3104.6987 3121.8750 3128.6900 3133.5972 3146.9899 3159.9607 3173.2250 3187.0766 3584.2538 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