Gaussian 09 GINC-KIMIK2019 CBGUSER 000029323 EM64L-G09RevD.01 3-May-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 288.2121999999998 0 1 AuxInfo=1/0/N:7,8,9,10,23,21,22,19,20,17,14,15,12,18,13,16,6,11,4,5,2,3,1/E:(1,2,3,4)(6,7)(8,9)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,18.3,21.1/rA:47OO1OCCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s5;s1s2s6;s1;s12;s13;s3s13;s3s14;s16;s17;s18;s18;s19;s20;s21s22;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s14;s15;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9159.inp" -scrdir="/scratch/" chk=000029323.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 000029323 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 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 1 1 1 1 1 1 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 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 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 (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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 11 12 11 15 16 5 6 7 8 6 9 10 11 24 25 26 27 28 29 30 31 32 33 34 35 36 13 37 38 14 15 16 39 40 17 18 41 42 19 20 21 43 22 44 23 45 23 46 47 1.3622 1.4285 1.2226 1.3587 1.339 1.5007 1.4952 1.4931 1.4929 1.4951 1.4923 1.4932 1.4853 1.0863 1.0921 1.0965 1.0962 1.0961 1.0954 1.0947 1.0922 1.0964 1.0963 1.0954 1.0944 1.0959 1.4733 1.097 1.0969 1.4154 1.3755 1.3441 1.0806 1.0805 1.5161 1.4915 1.0982 1.0982 1.395 1.3949 1.3948 1.0869 1.3948 1.0869 1.3948 1.086 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 15 5 5 6 6 7 4 4 6 6 9 4 4 5 5 11 4 4 4 25 25 26 4 4 4 28 28 29 5 5 5 31 31 32 5 5 5 34 34 35 1 1 2 1 1 1 13 13 37 12 12 14 13 13 16 3 3 13 3 3 14 16 16 16 18 18 41 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 16 7 8 7 8 8 9 10 9 10 10 11 24 11 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 2 6 6 13 37 38 37 38 38 14 15 15 16 39 39 13 40 40 14 17 17 18 41 42 41 42 42 19 20 20 21 43 43 22 44 44 23 45 45 23 46 46 22 47 47 115.5024 104.8479 118.8522 119.0339 119.2976 117.0115 113.0472 118.8928 118.8133 117.0119 119.2425 113.1901 119.922 117.8979 119.905 116.6959 112.7637 116.0233 110.3098 109.6963 106.329 106.9007 107.166 110.5666 110.4509 113.588 107.6695 106.2345 108.074 116.3949 110.1228 109.6605 106.3998 106.6651 107.1601 110.4886 113.3343 110.6272 108.1953 107.6955 106.2554 126.8563 111.5659 121.5778 110.0795 109.1548 109.2425 109.9637 110.1059 108.2601 127.0103 126.8621 106.1276 104.6773 127.7275 127.5951 110.5611 115.5474 133.8915 113.7861 114.4793 131.7346 113.4873 108.8154 109.2047 109.8996 110.0107 105.0752 119.9957 120.0093 119.995 120.007 120.7244 119.2685 119.9944 120.7483 119.2572 119.9937 120.01 119.9963 120.0073 119.9993 119.9934 120.0025 119.9996 119.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 16 16 15 15 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 4 4 5 5 24 24 1 1 37 37 38 38 12 12 15 15 12 12 14 14 13 13 39 39 3 3 3 14 14 14 16 16 41 41 42 42 17 17 20 20 17 17 19 19 18 18 43 43 18 18 44 44 19 19 45 45 20 20 46 46 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 11 11 12 12 12 15 15 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 2 6 13 37 38 13 40 14 17 9 10 9 10 11 24 11 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 24 11 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 1 2 1 2 1 2 14 15 14 15 14 15 16 39 16 39 3 40 3 40 3 17 3 17 18 41 42 18 41 42 19 20 19 20 19 20 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 47 -0.0139 179.9775 -179.9956 59.2207 -58.9807 -0.0073 -179.9678 0.0116 -179.9973 2.808 -141.9655 147.597 2.8235 1.1776 145.259 -141.0006 3.0807 -39.9851 -160.9366 81.2395 29.6555 -91.296 150.8801 173.2352 52.2837 -65.5402 166.7128 -74.2148 47.3948 97.8945 -143.0331 -21.4235 -46.5734 72.499 -165.8914 -0.1702 -142.2472 142.1992 0.1222 36.3418 157.5084 -84.8084 -32.4344 88.7322 -153.5847 -177.013 -55.8463 61.8368 71.9572 -49.6587 -168.8754 141.5663 19.9504 -99.2663 -74.7169 163.6672 44.4505 54.6838 -125.3243 125.4418 -54.5663 -91.1044 88.8875 -89.9968 89.9758 30.2998 -149.7276 149.5071 -30.5203 179.9829 0.0606 0.0057 -179.9165 -179.9762 -0.0257 0.001 179.9515 -0.011 179.9998 179.9114 -0.0778 -89.9906 147.3165 33.1339 89.9985 -32.6944 -146.877 90.0025 -90.0248 -147.905 32.0677 -32.6782 147.2945 179.9863 -0.1014 0.0135 179.9258 -179.9883 0.1113 -0.0156 -179.9159 -0.0099 179.9635 -179.9235 0.0499 0.014 -179.9669 179.9158 -0.065 0.0083 179.9813 -179.9651 0.0079 -0.0103 -179.9834 179.9705 -0.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 282 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 14461 LenP2D= 44557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.02D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00127 0.00220 0.00596 0.00644 0.00722 0.00874 0.00896 0.01072 0.01654 0.01723 0.01782 0.02151 0.02154 0.02157 0.02158 0.02159 0.02160 0.02162 0.02188 0.02266 0.02310 0.02360 0.02382 0.02445 0.03104 0.03425 0.04035 0.04570 0.04831 0.04994 0.05344 0.05552 0.05659 0.05672 0.05752 0.05930 0.06003 0.06032 0.06065 0.06085 0.06483 0.06950 0.07142 0.09109 0.10113 0.10356 0.11683 0.13446 0.13827 0.14038 0.15104 0.15307 0.15752 0.15817 0.15908 0.15982 0.16000 0.16001 0.16003 0.16004 0.16018 0.16029 0.16046 0.16071 0.16101 0.16201 0.16302 0.16664 0.16946 0.17506 0.18358 0.19879 0.20746 0.21998 0.21999 0.22098 0.22553 0.23000 0.23440 0.23613 0.24513 0.25038 0.25491 0.26079 0.26821 0.27934 0.29264 0.31455 0.31565 0.32855 0.33100 0.33251 0.33532 0.33743 0.33890 0.33977 0.34009 0.34071 0.34102 0.34121 0.34146 0.34151 0.34204 0.34211 0.34235 0.34331 0.34418 0.34517 0.34997 0.35022 0.35166 0.35235 0.35276 0.35283 0.35337 0.35402 0.35842 0.35942 0.36048 0.36341 0.39155 0.42237 0.42478 0.42801 0.45996 0.46330 0.46494 0.46537 0.47439 0.51222 0.51593 0.52919 0.56782 0.93585 RFO step: Lambda=-2.71629646D-08. 1 2 3 0.00151041 0.00000121 0.00000000 0.00000072 0.00000003 0.00000003 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 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 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 2.66184 2.84754 2.38319 2.65391 2.68827 2.90954 2.97361 2.89088 2.89449 2.96796 2.89202 2.89476 2.79497 2.06852 2.07890 2.09072 2.09178 2.08988 2.09236 2.08384 2.07915 2.09090 2.09185 2.09217 2.08374 2.09021 2.83073 2.08627 2.08063 2.74903 2.61758 2.61236 2.05628 2.05373 2.83687 2.89920 2.08680 2.09379 2.68145 2.67701 2.66895 2.07120 2.67298 2.07357 2.67412 2.07134 2.67054 2.07123 2.07086 2.02279 1.86267 2.09130 2.10441 2.08624 2.01624 1.95220 2.09264 2.10113 2.09048 2.01538 1.95033 2.14303 2.00396 2.15494 2.00850 1.95908 1.96959 1.92020 1.91760 1.87608 1.89707 1.88077 1.91817 1.92540 1.97756 1.87979 1.87744 1.88225 1.97278 1.91922 1.91732 1.87443 1.89795 1.87941 1.92560 1.97625 1.91928 1.88249 1.87974 1.87729 2.12997 1.91204 2.24117 1.95593 1.87963 1.79851 1.94141 1.95285 1.92957 2.21704 2.20795 1.85809 1.88038 2.18742 2.21530 1.92257 2.02372 2.33686 1.90104 2.03158 2.35041 1.99850 1.88599 1.89359 1.90898 1.90858 1.86338 2.10812 2.10125 2.07373 2.10362 2.08361 2.09594 2.10759 2.08656 2.08904 2.09969 2.09016 2.09333 2.09575 2.09160 2.09584 2.08599 2.09885 2.09835 0.02011 -3.12026 1.50846 -0.63225 -2.67235 0.00423 3.13784 -0.00562 3.11917 -0.00602 -2.56059 2.55649 0.00192 0.04167 2.52990 -2.36900 0.11924 -0.70711 -2.80227 1.41301 0.53169 -1.56347 2.65181 2.96694 0.87178 -1.19613 2.68980 -1.52315 0.58901 1.47668 -2.73627 -0.62411 -0.98876 1.08147 -3.08955 -0.02059 -2.53636 2.39127 -0.12449 0.71579 2.81028 -1.40744 -0.52944 1.56505 -2.65267 -2.96612 -0.87163 1.19384 1.50740 -0.60431 -2.70482 2.72323 0.61152 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-0.00003 -0.00005 0.00001 -0.00046 -0.00051 -0.00049 -0.00037 -0.00042 -0.00040 -0.00045 -0.00050 -0.00048 -0.00057 -0.00056 -0.00060 -0.00057 -0.00057 -0.00060 -0.00055 -0.00055 -0.00058 0.00001 0.00003 0.00001 0.00003 0.00022 0.00029 0.00026 0.00025 0.00032 0.00028 0.00025 0.00032 0.00028 0.00026 0.00022 0.00024 0.00022 0.00018 0.00020 0.00025 0.00021 0.00023 0.00031 0.00039 0.00025 0.00033 0.00023 0.00031 -0.00031 -0.00056 -0.00032 -0.00057 -0.00030 -0.00056 -0.00012 -0.00023 0.00009 -0.00002 0.00007 0.00026 -0.00014 0.00005 -0.00001 0.00012 0.00011 0.00024 0.00020 0.00029 0.00033 0.00006 0.00015 0.00018 0.00088 0.00101 0.00077 0.00090 0.00075 0.00088 0.00010 0.00008 -0.00003 -0.00005 -0.00011 -0.00005 0.00002 0.00008 0.00003 0.00006 0.00006 0.00009 -0.00002 -0.00003 -0.00008 -0.00009 -0.00003 0.00002 -0.00006 0.00000 0.00002 -0.00003 0.00003 -0.00002 0.00001 -0.00002 0.00002 -0.00007 0.00003 -0.00004 0.00013 -0.00003 -0.00002 0.00003 0.00004 0.00003 -0.00002 -0.00001 0.00002 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0.00001 -0.00026 -0.00015 -0.00001 0.00001 -0.00006 0.00017 -0.00024 -0.00005 -0.00032 -0.00023 -0.00018 -0.00002 0.00003 -0.00010 -0.00006 0.00001 0.00005 -0.00089 -0.00091 -0.00093 -0.00091 -0.00093 -0.00095 -0.00109 -0.00111 -0.00112 -0.00127 -0.00131 -0.00136 -0.00122 -0.00126 -0.00131 -0.00109 -0.00113 -0.00118 0.00009 -0.00002 -0.00013 -0.00024 0.00027 0.00034 0.00032 0.00016 0.00023 0.00021 0.00033 0.00040 0.00039 0.00116 0.00109 0.00111 0.00125 0.00118 0.00120 0.00117 0.00110 0.00112 -0.00020 -0.00009 -0.00035 -0.00024 -0.00023 -0.00012 0.00039 0.00020 0.00035 0.00017 0.00039 0.00020 0.00003 -0.00030 0.00018 -0.00014 -0.00006 0.00046 -0.00022 0.00030 -0.00008 0.00025 0.00025 0.00059 0.00088 0.00093 0.00088 0.00053 0.00058 0.00053 0.00127 0.00122 0.00122 0.00118 0.00122 0.00118 -0.00007 -0.00002 -0.00003 0.00003 0.00007 0.00004 0.00002 -0.00001 0.00002 0.00003 -0.00003 -0.00003 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00001 2.66186 2.84752 2.38321 2.65384 2.68830 2.90950 2.97374 2.89084 2.89447 2.96799 2.89206 2.89479 2.79496 2.06851 2.07892 2.09070 2.09177 2.08988 2.09237 2.08382 2.07913 2.09087 2.09186 2.09217 2.08375 2.09021 2.83073 2.08628 2.08062 2.74897 2.61762 2.61237 2.05628 2.05373 2.83684 2.89924 2.08678 2.09380 2.68148 2.67699 2.66893 2.07120 2.67302 2.07358 2.67414 2.07134 2.67053 2.07123 2.07086 2.02280 1.86268 2.09130 2.10444 2.08621 2.01612 1.95226 2.09263 2.10132 2.09061 2.01531 1.95016 2.14291 2.00402 2.15486 2.00857 1.95914 1.96959 1.92023 1.91755 1.87608 1.89707 1.88080 1.91820 1.92536 1.97752 1.87977 1.87752 1.88226 1.97282 1.91928 1.91719 1.87443 1.89796 1.87943 1.92564 1.97632 1.91918 1.88248 1.87972 1.87729 2.12995 1.91206 2.24118 1.95596 1.87959 1.79853 1.94140 1.95279 1.92964 2.21722 2.20780 1.85807 1.88041 2.18738 2.21531 1.92259 2.02378 2.33678 1.90101 2.03152 2.35048 1.99855 1.88596 1.89363 1.90894 1.90854 1.86343 2.10810 2.10126 2.07375 2.10360 2.08358 2.09598 2.10758 2.08657 2.08903 2.09970 2.09017 2.09331 2.09574 2.09160 2.09585 2.08600 2.09883 2.09836 0.01985 -3.12042 1.50844 -0.63224 -2.67241 0.00440 3.13760 -0.00567 3.11886 -0.00625 -2.56078 2.55647 0.00195 0.04157 2.52985 -2.36899 0.11929 -0.70801 -2.80318 1.41208 0.53078 -1.56440 2.65086 2.96585 0.87067 -1.19725 2.68853 -1.52446 0.58765 1.47546 -2.73753 -0.62542 -0.98985 1.08034 -3.09074 -0.02050 -2.53638 2.39115 -0.12473 0.71606 2.81062 -1.40712 -0.52928 1.56528 -2.65246 -2.96579 -0.87122 1.19422 1.50856 -0.60322 -2.70371 2.72448 0.61270 -1.48779 -1.08974 3.08167 0.98118 2.48594 -0.65422 -2.54835 0.59467 -0.01707 3.12595 -1.36888 1.78936 0.73634 -2.38860 2.90409 -0.22085 -3.12968 0.02505 -0.00205 -3.13050 3.12621 -0.00490 -0.00152 -3.13264 0.00478 -3.11532 3.13297 0.01286 -1.43059 2.72071 0.70651 1.68830 -0.44358 -2.45778 1.00064 -2.15503 3.11996 -0.03570 -1.12835 1.99917 3.12545 -0.02158 -0.00229 3.13387 -3.12552 0.01620 0.00227 -3.13919 0.00062 -3.14040 -3.13551 0.00666 -0.00057 3.14123 3.14090 -0.00049 0.00112 -3.14076 -3.14105 0.00026 -0.00114 3.14073 3.14024 -0.00106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.009510 0.001510 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.877185e-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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 11 12 11 15 16 5 6 7 8 6 9 10 11 24 25 26 27 28 29 30 31 32 33 34 35 36 13 37 38 14 15 16 39 40 17 18 41 42 19 20 21 43 22 44 23 45 23 46 47 1.4086 1.5069 1.2611 1.4044 1.4226 1.5397 1.5736 1.5298 1.5317 1.5706 1.5304 1.5318 1.479 1.0946 1.1001 1.1064 1.1069 1.1059 1.1072 1.1027 1.1002 1.1065 1.107 1.1071 1.1027 1.1061 1.498 1.104 1.101 1.4547 1.3852 1.3824 1.0881 1.0868 1.5012 1.5342 1.1043 1.108 1.419 1.4166 1.4123 1.096 1.4145 1.0973 1.4151 1.0961 1.4132 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 15 5 5 6 6 7 4 4 6 6 9 4 4 5 5 11 4 4 4 25 25 26 4 4 4 28 28 29 5 5 5 31 31 32 5 5 5 34 34 35 1 1 2 1 1 1 13 13 37 12 12 14 13 13 16 3 3 13 3 3 14 16 16 16 18 18 41 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 16 7 8 7 8 8 9 10 9 10 10 11 24 11 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 2 6 6 13 37 38 37 38 38 14 15 15 16 39 39 13 40 40 14 17 17 18 41 42 41 42 42 19 20 20 21 43 43 22 44 44 23 45 45 23 46 46 22 47 47 115.897 106.7234 119.8225 120.5736 119.5329 115.5222 111.8527 119.8994 120.3862 119.7755 115.4725 111.7457 122.7867 114.8187 123.4692 115.0784 112.2468 112.8494 110.0195 109.8703 107.4913 108.694 107.7604 109.903 110.3175 113.3058 107.704 107.5696 107.845 113.0317 109.9632 109.8545 107.397 108.7443 107.6821 110.3286 113.2308 109.9667 107.8587 107.7009 107.5608 122.0383 109.5518 128.4098 112.0666 107.6948 103.0472 111.2347 111.8903 110.556 127.0271 126.5065 106.461 107.7381 125.3297 126.9272 110.1553 115.9505 133.8921 108.9213 116.4007 134.6683 114.5058 108.0593 108.495 109.3767 109.3536 106.7641 120.7866 120.3927 118.816 120.5288 119.3821 120.0883 120.7559 119.551 119.6931 120.3035 119.7575 119.9389 120.0774 119.84 120.0826 119.5182 120.2551 120.2267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 11 16 16 15 15 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 4 4 5 5 24 24 1 1 37 37 38 38 12 12 15 15 12 12 14 14 13 13 39 39 3 3 3 14 14 14 16 16 41 41 42 42 17 17 20 20 17 17 19 19 18 18 43 43 18 18 44 44 19 19 45 45 20 20 46 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 11 11 12 12 12 15 15 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 2 6 13 37 38 13 40 14 17 9 10 9 10 11 24 11 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 24 11 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 1 2 1 2 1 2 14 15 14 15 14 15 16 39 16 39 3 40 3 40 3 17 3 17 18 41 42 18 41 42 19 20 19 20 19 20 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 1.152 -178.7779 86.4282 -36.2254 -153.1141 0.2422 179.785 -0.3221 178.7154 -0.345 -146.7112 146.4761 0.11 2.3872 144.9528 -135.7337 6.8318 -40.5146 -160.5582 80.9596 30.4635 -89.5801 151.9377 169.9929 49.9493 -68.5329 154.1144 -87.2701 33.7479 84.6076 -156.7769 -35.7589 -56.6519 61.9635 -177.0185 -1.18 -145.3225 137.0099 -7.1325 41.0116 161.0171 -80.6404 -30.3348 89.6707 -151.9868 -169.9462 -49.9406 68.4019 86.3676 -34.6244 -154.9745 156.0297 35.0378 -85.3124 -62.5046 176.5035 56.1534 142.4451 -37.479 -145.9898 34.086 -0.9649 179.111 -78.4538 102.5111 42.1688 -136.8664 166.3698 -12.6654 -179.319 1.4526 -0.1277 -179.3561 179.1223 -0.3073 -0.0745 -179.5041 0.2786 -178.5091 179.4911 0.7034 -82.0171 155.8319 40.4299 96.7025 -25.4485 -140.8505 57.2599 -123.5439 178.6906 -2.1132 -64.72 114.4763 179.0789 -1.2355 -0.1298 179.5558 -179.0831 0.926 0.1288 -179.8621 0.0341 -179.9333 -179.6492 0.3834 -0.0318 179.9813 179.959 -0.0278 0.0646 -179.9538 -179.9681 0.0136 -0.0657 179.9526 179.9211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2121999999998 AuxInfo=1/0/N:7,8,9,10,23,21,22,19,20,17,14,15,12,18,13,16,6,11,4,5,2,3,1/E:(1,2,3,4)(6,7)(8,9)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,18.3,21.1/rA:47OO1OCCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s5;s1s2s6;s1;s12;s13;s3s13;s3s14;s16;s17;s18;s18;s19;s20;s21s22;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s14;s15;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.312620 0.000000 4.366586 6.337881 0.000000 2.974762 3.545376 6.810035 0.000000 3.556650 3.072726 7.800923 1.500705 0.000000 2.355675 2.366987 6.577852 1.495203 1.495144 0.000000 2.899316 3.903350 6.215673 1.493083 2.577576 2.578726 0.000000 4.021394 4.856114 7.342773 1.492938 2.579863 2.547967 2.490680 0.000000 3.936609 2.954522 8.146002 2.577448 1.492308 2.547385 2.942934 3.869311 0.000000 4.886013 4.206294 9.097607 2.577150 1.493189 2.578039 3.842619 2.945627 2.492294 0.000000 1.362223 1.222575 5.689367 2.580185 2.579913 1.485304 2.966895 3.818368 2.913739 3.846828 0.000000 1.428460 2.728345 3.673595 4.333428 4.782499 3.674055 4.002283 5.429171 4.851840 6.149509 2.360454 0.000000 2.378234 4.180745 2.247434 5.108576 5.868422 4.725126 4.546950 5.979535 6.040054 7.242122 3.630850 1.473251 0.000000 3.317404 5.151706 2.247578 5.585701 6.480762 5.540011 4.672945 6.420103 6.521604 7.912741 4.565442 2.585369 1.415368 0.000000 3.284440 5.119224 1.358715 5.968790 6.807599 5.511364 5.572350 6.615377 7.169852 8.078546 4.533470 2.548313 1.375528 2.230906 0.000000 4.319478 6.293711 1.339049 6.561679 7.578851 6.537718 5.703560 7.194433 7.757262 8.958926 5.645172 3.621922 2.184955 1.344136 2.138133 0.000000 5.731090 7.729123 2.402908 7.698599 8.808199 7.858334 6.698588 8.220331 8.957677 10.184815 7.053616 5.095994 3.688837 2.611183 3.551661 1.516081 0.000000 6.153223 8.319052 3.234226 7.634875 8.904543 8.025262 6.620785 7.914964 9.197990 10.197352 7.474429 5.842325 4.494103 3.450959 4.346656 2.515082 1.491537 0.000000 6.792401 9.047923 3.562731 8.208888 9.547805 8.569754 7.365823 8.282253 10.021380 10.746156 8.129409 6.584920 5.208885 4.438408 4.735022 3.345880 2.500208 1.394979 0.000000 6.345014 8.448947 4.310982 7.366467 8.660294 7.989429 6.198839 7.620455 8.879312 9.935600 7.572712 6.206291 5.039952 3.854316 5.216791 3.346199 2.500314 1.394902 2.416046 0.000000 7.536845 9.833388 4.800819 8.511742 9.936549 9.049733 7.698274 8.364548 10.511284 11.031694 8.819371 7.547887 6.266480 5.516704 5.853686 4.575339 3.781995 2.416112 1.394808 2.789876 0.000000 7.136220 9.285179 5.379440 7.702460 9.087042 8.502176 6.590375 7.709749 9.428717 10.243713 8.308979 7.219881 6.126711 5.058624 6.249726 4.575489 3.781977 2.415914 2.789584 1.394833 2.415959 0.000000 7.694084 9.943382 5.583068 8.271719 9.718154 9.017845 7.338427 8.086326 10.233464 10.790090 8.902683 7.832855 6.668656 5.777457 6.525738 5.079734 4.281273 2.789735 2.415834 2.416007 1.394845 1.394828 0.000000 2.906512 2.920457 6.848471 2.221649 2.207925 1.086326 3.485283 2.707627 3.439567 2.732902 2.152877 4.195007 5.179297 6.138800 5.735131 7.003430 8.352057 8.484401 8.876334 8.558469 9.319359 9.017060 9.386716 0.000000 2.596180 3.365520 5.974321 2.202924 2.825715 2.783956 1.092126 3.473449 2.694838 4.256858 2.650315 3.416768 4.092257 4.188818 5.286164 5.372555 6.421575 6.563867 7.455357 6.188280 7.955334 6.782277 7.648262 3.818276 0.000000 2.823571 4.419119 5.427343 2.137335 3.476946 3.099409 1.096525 2.694218 3.988696 4.686417 3.344477 3.851131 4.049595 4.057692 4.936965 4.923481 5.841889 5.643608 6.318184 5.256480 6.615597 5.610395 6.288473 3.833335 1.751711 0.000000 3.982948 4.800265 7.072460 2.129355 3.011748 3.441889 1.096182 2.786775 3.199093 4.053353 3.970533 5.016332 5.495027 5.430881 6.542638 6.437750 7.274083 7.066829 7.847844 6.441468 8.049026 6.685070 7.505845 4.323062 1.757959 1.764510 0.000000 3.984240 5.302761 6.691123 2.140071 3.491205 3.121160 2.658242 1.096062 4.694332 4.019041 4.145598 5.324749 5.608329 5.955705 6.107313 6.569074 7.500349 7.073086 7.338446 6.808921 7.348926 6.820134 7.094937 3.233586 3.675129 2.395074 3.020273 0.000000 4.941056 5.635985 8.211169 2.138106 2.970380 3.396952 2.854025 1.095376 4.087680 3.066627 4.680202 6.317883 6.854974 7.151989 7.560482 7.947395 8.870023 8.465378 8.866535 8.008227 8.833677 7.971772 8.396510 3.646148 3.876405 3.177423 2.713967 1.769188 0.000000 4.412113 5.024077 7.789572 2.176014 2.831573 2.665556 3.448938 1.094652 4.288363 2.779046 4.059324 5.837612 6.464325 7.083938 6.967633 7.809010 8.908036 8.636114 8.893526 8.461147 8.978381 8.550222 8.810111 2.387769 4.331918 3.651953 3.832300 1.752277 1.772600 0.000000 3.413130 2.591812 7.417616 2.813992 2.206577 2.755144 2.692421 4.263135 1.092183 3.479433 2.598660 4.108583 5.267906 5.656206 6.489158 6.940042 8.121260 8.461152 9.373084 8.159740 9.955087 8.822131 9.700082 3.780538 2.060159 3.653849 3.070342 4.894223 4.583752 4.823610 0.000000 4.465781 2.903004 8.741898 3.466683 2.134247 3.044473 3.985792 4.699262 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7.154259 8.324779 7.138194 6.416980 7.492535 8.792511 9.621517 6.406391 6.018622 4.634052 3.592228 4.449630 2.553033 1.534192 0.000000 6.514317 6.846818 3.286494 7.438403 8.658077 7.363249 6.933870 7.540415 9.339311 9.815004 6.776452 6.290358 4.913105 4.229159 4.417566 3.140595 2.568214 1.418964 0.000000 7.084531 6.579331 4.613762 7.203723 8.467838 7.476865 6.238703 7.501808 8.854552 9.803395 6.877791 6.915338 5.647120 4.440232 5.689955 3.668931 2.561178 1.416610 2.440899 0.000000 7.373004 7.709708 4.612642 7.759728 9.109870 7.898914 7.262299 7.604901 9.905876 10.179443 7.546807 7.370571 6.087992 5.435030 5.627764 4.476620 3.867767 2.458495 1.412345 2.819308 0.000000 7.883805 7.475066 5.639328 7.536177 8.930476 8.006618 6.602616 7.567536 9.451301 10.169410 7.639966 7.913432 6.697432 5.603757 6.676609 4.865198 3.866452 2.461083 2.824026 1.414482 2.443391 0.000000 8.018858 8.001421 5.643264 7.810205 9.244136 8.210050 7.109883 7.620827 9.962913 10.355189 7.953442 8.120631 6.892378 6.031084 6.654410 5.197290 4.381255 2.847163 2.452363 2.449790 1.415086 1.413189 0.000000 2.385718 3.342349 6.401978 2.262805 2.263243 1.094616 3.562563 2.724468 3.566917 2.725553 2.147467 3.892294 4.656943 5.210002 5.503552 6.224550 7.386465 7.452103 7.475421 7.911509 7.954627 8.367620 8.390982 0.000000 4.111386 2.353811 6.563911 2.203968 2.857608 2.824300 1.100106 3.503372 2.794726 4.350096 2.786482 4.876660 5.068793 4.535554 6.265673 5.586293 6.199225 6.291257 6.977734 6.162108 7.492792 6.740777 7.387790 3.855600 0.000000 4.496672 3.506978 6.276948 2.173269 3.554589 3.184187 1.106361 2.709905 4.120388 4.820717 3.478585 5.384982 5.250592 4.667965 6.172732 5.389457 5.826413 5.498268 5.964071 5.272650 6.207339 5.547191 6.014535 3.893962 1.779298 0.000000 5.424749 4.043583 7.894653 2.171781 3.093389 3.558788 1.106920 2.855322 3.296985 4.229914 4.148938 6.425800 6.591259 6.066128 7.668391 6.953551 7.401632 7.165858 7.722794 6.802312 7.930969 7.038069 7.608729 4.407599 1.793350 1.787858 0.000000 4.690055 4.806688 6.997889 2.173126 3.544302 3.083586 2.759083 1.105918 4.817665 4.118851 4.091073 5.961516 6.018291 5.943123 6.669759 6.560211 7.199623 6.662184 6.606189 6.676578 6.575381 6.647098 6.598269 3.097005 3.733419 2.468841 3.208681 0.000000 5.689679 5.366175 8.555512 2.179401 3.160769 3.540359 2.808251 1.107230 4.276542 3.425728 4.796037 7.044720 7.328921 7.208557 8.160879 7.986351 8.602873 8.126394 8.227423 7.961599 8.175949 7.908853 8.019122 3.745810 3.855200 3.050014 2.681262 1.787109 0.000000 4.714209 5.099511 7.973219 2.213276 2.849382 2.776546 3.514551 1.102723 4.330268 2.769853 4.172304 6.180638 6.633171 6.862086 7.357784 7.673290 8.534655 8.180402 8.095325 8.321594 8.161215 8.386796 8.309421 2.471593 4.378816 3.738599 3.870808 1.781941 1.786133 0.000000 4.145804 2.360561 7.641341 2.865485 2.206844 2.830714 2.799969 4.357756 1.100238 3.504209 2.805392 4.927552 5.678489 5.533702 7.010947 6.820761 7.694398 8.066610 8.735795 8.112674 9.389831 8.814216 9.430844 3.863690 2.159351 3.779873 3.166098 4.996748 4.714176 4.870845 0.000000 4.562157 3.512777 8.705230 3.556304 2.173152 3.185835 4.120645 4.822346 1.106455 2.707467 3.505774 5.487584 6.565684 6.759152 7.847578 8.091976 9.132149 9.534384 10.064776 9.700513 10.711452 10.371173 10.860878 3.900244 3.775182 5.142948 4.403245 5.681052 5.172756 4.970919 1.778406 0.000000 5.457743 4.047433 9.198186 3.092402 2.172141 3.558754 3.297608 4.228829 1.106961 2.852713 4.162833 6.478818 7.277586 7.172103 8.554727 8.406573 9.223700 9.408016 9.994586 9.320969 10.467114 9.826666 10.390995 4.409602 3.163972 4.403779 3.149145 5.129606 4.226637 4.640802 1.794054 1.787074 0.000000 5.718812 5.365847 9.852616 3.151435 2.179594 3.535042 4.270333 3.414079 2.811285 1.107128 4.804590 7.092525 7.992619 8.224701 9.054450 9.365387 10.320449 10.292030 10.530449 10.343628 10.813791 10.632793 10.866655 3.742506 4.705705 5.165852 4.223224 4.514070 3.384393 3.194036 3.858558 3.054406 2.682358 0.000000 4.727044 5.092791 8.840843 2.848513 2.212443 2.768742 4.330749 2.774607 3.513205 1.102665 4.171495 6.204348 7.081350 7.526569 7.967650 8.574279 9.631942 9.562623 9.597195 9.802797 9.872224 10.073452 10.109613 2.464277 4.864194 4.971710 4.647205 3.717298 3.214587 2.091233 4.379540 3.733790 3.870347 1.786159 0.000000 4.754700 4.809619 9.220965 3.546024 2.174200 3.087493 4.816823 4.123178 2.754717 1.106093 4.114747 6.054946 7.185157 7.680279 8.232446 8.895200 10.040048 10.221360 10.428889 10.498812 10.896594 10.964872 11.160144 3.109733 4.989308 5.681629 5.129100 5.094252 4.526864 3.719969 3.731181 2.461950 3.199983 1.787132 1.781935 0.000000 2.121488 2.402136 4.380025 5.232597 5.074556 3.989129 5.384510 6.416035 5.083052 6.158221 2.569342 1.104006 2.158854 2.886239 3.373330 4.134481 5.504629 6.456682 6.932845 7.240130 8.058138 8.326568 8.698787 4.350745 4.716875 5.564331 6.392644 6.463841 7.346695 6.640925 4.477992 5.067288 6.134834 7.102682 6.465053 6.045729 0.000000 2.057167 3.734907 4.094549 5.812765 5.713803 4.388455 6.291260 6.682628 6.115988 6.511448 3.286393 1.101021 2.164700 3.528744 2.744150 4.433311 5.931657 6.756294 6.872313 7.766190 7.954247 8.741036 8.829314 4.292103 5.879843 6.340934 7.364165 6.626206 7.732916 6.666625 5.751707 6.047057 7.211071 7.571824 6.540765 6.350726 1.812368 0.000000 3.508118 2.650830 3.338543 5.002592 5.584853 4.520937 4.402091 6.057589 5.631986 7.007797 3.286441 3.002003 2.265177 1.088137 3.323257 2.214177 3.097848 3.949213 4.808039 4.477091 5.910854 5.647406 6.277233 5.144498 3.731953 4.120774 5.342118 5.763913 6.822794 6.688808 4.758441 6.141236 6.422325 7.756532 7.282822 7.330941 2.922981 4.034661 0.000000 3.919397 5.480021 2.118771 7.155236 7.592772 6.059365 7.392142 7.673737 8.221732 8.478988 5.082972 3.058888 2.277535 3.354357 1.086789 3.273332 4.574271 5.266078 5.004559 6.569064 6.135460 7.470044 7.287127 5.852220 7.142388 7.007237 8.491979 7.205164 8.732477 7.748277 7.758465 8.417854 9.243035 9.512771 8.286201 8.573832 3.946535 2.823589 4.384267 0.000000 6.137737 5.511362 3.361223 7.293180 8.194699 7.123524 6.405509 8.038479 8.300834 9.628567 6.072414 5.479664 4.187426 2.851498 4.370025 2.121526 1.104284 2.167342 3.465636 2.623791 4.625709 4.036472 4.858153 7.650638 5.917565 5.742348 7.160358 7.441904 8.680837 8.781354 7.394321 8.932591 8.941841 10.302400 9.797353 10.085931 5.565653 6.308871 2.913044 5.356565 0.000000 6.613215 6.569939 2.620251 8.319913 9.228960 7.963457 7.655773 8.915352 9.511272 10.563258 6.901759 5.797051 4.332616 3.413332 3.941432 2.129914 1.107988 2.169803 2.897414 3.240175 4.214808 4.460719 4.855721 8.284981 7.269619 6.926339 8.505774 8.214442 9.664963 9.522252 8.678815 10.073421 10.252934 11.339073 10.593526 10.975411 6.100498 6.385425 3.974082 4.694356 1.775639 0.000000 6.245890 6.900405 2.633445 7.679070 8.791816 7.388368 7.351043 7.803929 9.518320 9.887423 6.731345 5.904502 4.511881 4.111855 3.749376 2.964393 2.765999 2.177347 1.096033 3.433723 2.179017 3.920046 3.445197 7.389252 7.360309 6.454666 8.232681 6.902583 8.595459 8.237949 8.943433 10.151601 10.264940 10.687221 9.625290 10.415447 6.637056 6.335985 4.896261 4.168712 3.826947 2.870522 0.000000 7.272648 6.427813 5.062064 7.276394 8.462181 7.594886 6.150586 7.742899 8.661749 9.872983 6.918293 7.044558 5.848865 4.496416 6.081703 3.902131 2.758799 2.178098 3.436434 1.097288 3.916589 2.177722 3.441578 8.162843 5.932426 5.283019 6.639086 7.027093 8.143259 8.634920 7.836972 9.506571 9.074354 10.363615 9.992784 10.545824 7.203185 7.969048 4.309075 7.045574 2.356805 3.463893 4.341478 0.000000 7.760694 8.365103 5.051711 8.229698 9.573253 8.317445 7.899400 7.920187 10.490999 10.526708 8.059869 7.816004 6.581610 6.132838 5.969722 5.182040 4.742421 3.448587 2.175520 3.915405 1.096106 3.437697 2.179940 8.234277 8.214972 6.855175 8.582593 6.856120 8.514110 8.358362 10.056087 11.270080 11.074884 11.184020 10.112495 11.238473 8.604213 8.285312 6.707171 6.303548 5.595254 4.984890 2.505866 5.012689 0.000000 8.605606 7.974946 6.649723 7.850009 9.266005 8.496932 6.790374 7.855364 9.714423 10.507942 8.212433 8.706882 7.559434 6.394918 7.652753 5.769426 4.738505 3.450512 3.920059 2.178283 3.438913 1.096048 2.179728 8.931236 6.958319 5.759701 7.061579 6.977375 8.052120 8.745715 9.079980 10.686837 9.974781 10.869545 10.458270 11.354311 9.044965 9.590136 6.287938 8.485531 4.712287 5.350190 5.016076 2.503400 4.346647 0.000000 8.824604 8.836957 6.654730 8.313493 9.798462 8.835827 7.648165 7.947319 10.585337 10.826449 8.725859 9.039444 7.864394 7.052137 7.617459 6.262743 5.477091 3.943014 3.445733 3.444084 2.183122 2.181109 1.095851 8.970384 8.042936 6.541906 8.046734 6.895297 8.244901 8.614061 10.122631 11.520118 10.945626 11.274188 10.520720 11.688284 9.647623 9.732362 7.272864 8.196786 5.932979 5.929521 4.350967 4.347578 2.514274 2.514258 0.000000 0.3549423 0.1316698 0.1082417 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= 266 266 266 266 266 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 14629 LenP2D= 44794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.04D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 265 265 265 265 266 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1000.29524986665 -1000.36868938226 -0.073439515606 -1000.64948768907 -0.280798306814 -999.096053201726 1.553434487344 -1000.61161676594 -1.515563564217 -1000.79425956100 -0.182642795052 -1000.79549738644 -0.001237825445 -1000.79597174508 -0.000474358644 -1000.79617673008 -0.000204984999 -1000.79619077874 -0.000014048655 -1000.79622885681 -0.000038078072 -1000.79622904997 -0.000000193163 -1000.79622932916 -0.000000279191 -1000.79622956989 -0.000000240728 -1000.79622962601 -0.000000056119 -1000.79622962872 -0.000000002708 -1000.79622962881 -0.000000000090 -1000.79622962882 -0.000000000016 -1000.79622963 18 9.978349989846e+02 -6.043750357724e+03 2.189233695975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.61358721e-01 5.33787325e-01 8.45777436e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 1 1 1 1 1 1 -0.006631037 0.018827465 -0.011699987 0.014326554 -0.048853315 0.020462042 -0.012156974 -0.011563952 -0.030468652 -0.016112214 0.011105955 -0.003221604 0.015919342 -0.003857058 0.010399795 -0.011353201 -0.022421983 -0.020066486 -0.015295162 0.008051682 0.009880230 -0.004072441 0.013015022 -0.008138806 0.011957718 0.000532018 0.019357135 0.013363339 0.002514286 -0.005448324 0.014490390 0.039166115 -0.020864562 -0.011082074 -0.029566050 0.008204753 0.016496149 -0.004349873 -0.010729880 0.017382225 0.006524124 0.019442222 0.033018374 -0.016662470 -0.027261242 -0.080268279 0.027473679 0.045864714 0.008554214 -0.016938445 0.007246334 -0.000044051 -0.006529568 0.001847932 -0.004174073 -0.001731512 -0.009423881 0.003180864 0.005394635 0.007423952 -0.004539093 0.002024836 -0.010059188 0.002950992 0.008420005 0.007376723 -0.003367319 0.012758630 -0.003562395 -0.000527827 -0.000623625 -0.007443349 0.001830022 -0.004766701 0.002335547 -0.005720492 -0.000603553 -0.002324252 0.000442399 0.006921500 0.004873224 -0.006584732 0.000882816 -0.001378141 0.001363800 0.008579786 0.001247083 0.004378947 -0.000404968 -0.003610582 -0.004293189 -0.002271455 -0.000320677 0.004044002 -0.004541703 0.000084558 0.002703116 0.006059472 0.005818202 0.002566395 0.007153239 0.002148073 -0.001347533 0.002135138 -0.005526285 0.006041194 -0.003252555 0.001583702 0.003781751 -0.002884733 0.005183663 0.005019790 -0.005192767 -0.000823794 0.000114928 0.001545211 0.003725743 0.003963376 -0.001866927 -0.002784003 0.002313240 0.000166609 0.005075763 -0.001117895 -0.004072107 -0.004283361 -0.000335986 -0.006179517 -0.002521879 0.002790054 -0.003083212 0.005674818 -0.003161633 0.001320519 -0.005920985 0.001069704 0.005236370 0.004254606 -0.001877672 0.006408935 -0.001628501 0.080268279 0.013559264 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1000.84339311865 -1000.84349705567 -0.000103937016 -1000.84380577873 -0.000308723065 -1000.84379796441 0.000007814323 -1000.84380732186 -0.000009357454 -1000.84380728321 0.000000038649 -1000.84380747377 -0.000000190556 -1000.84380747864 -0.000000004866 -1000.84380747916 -0.000000000524 -1000.84380747929 -0.000000000132 -1000.84380747930 -0.000000000007 -1000.84380748 11 9.957963203177e+02 -6.014187629572e+03 2.176040783902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -18.824588 -18.794122 -18.749545 -10.019409 -9.956975 -9.956633 -9.949849 -9.924685 -9.924579 -9.915799 -9.915386 -9.914210 -9.910995 -9.904424 -9.903503 -9.903101 -9.903031 -9.899313 -9.898522 -9.888169 -9.887208 -9.877662 -9.876966 -1.010943 -0.992146 -0.915775 -0.799728 -0.776492 -0.741335 -0.724439 -0.679122 -0.678462 -0.670811 -0.663625 -0.634649 -0.628068 -0.615201 -0.604033 -0.568951 -0.543757 -0.530983 -0.524240 -0.501817 -0.477821 -0.459065 -0.455130 -0.453403 -0.445132 -0.417105 -0.412393 -0.410688 -0.406594 -0.400992 -0.392130 -0.390733 -0.384353 -0.383469 -0.371332 -0.369689 -0.359495 -0.355881 -0.352230 -0.344954 -0.344552 -0.341562 -0.339463 -0.329818 -0.328209 -0.320765 -0.319322 -0.317508 -0.310685 -0.301432 -0.298147 -0.294485 -0.283762 -0.250210 -0.241662 -0.235163 -0.231360 -0.222998 -0.219125 -0.217275 -0.198731 -0.041646 -0.038962 -0.035949 -0.027798 0.008239 0.068748 0.078993 0.084328 0.090748 0.093983 0.095879 0.099817 0.104836 0.110997 0.112113 0.116312 0.123268 0.125261 0.132537 0.134529 0.135788 0.139476 0.140094 0.141532 0.146560 0.155543 0.157277 0.158718 0.165375 0.168600 0.170462 0.179533 0.183921 0.186465 0.187406 0.190032 0.194697 0.198490 0.203237 0.205563 0.214860 0.221498 0.226371 0.235100 0.235998 0.241210 0.244803 0.246102 0.253420 0.267050 0.271818 0.276539 0.281390 0.283952 0.286756 0.291337 0.294880 0.310113 0.312907 0.316787 0.322374 0.324415 0.331587 0.338178 0.340859 0.348304 0.351722 0.355730 0.359943 0.365507 0.367942 0.375996 0.381236 0.384655 0.387389 0.392971 0.396316 0.400458 0.403346 0.406066 0.413668 0.417502 0.425617 0.429725 0.438869 0.449776 0.456234 0.457777 0.465690 0.468914 0.477491 0.484178 0.484918 0.501592 0.505171 0.516761 0.517585 0.529502 0.533404 0.542422 0.560449 0.566433 0.587638 0.595821 0.605121 0.611419 0.622204 0.630380 0.636346 0.659269 0.665496 0.670378 0.681440 0.715836 0.732640 0.758143 0.766008 0.779380 0.791960 0.807824 0.824378 0.843600 0.847328 0.863418 0.878188 0.890663 0.904211 0.908662 0.914682 0.927386 0.941921 0.947329 0.953644 0.976208 0.988554 0.995736 0.999725 1.011327 1.028990 1.037215 1.048176 1.070098 1.083066 1.094619 1.106499 1.108458 1.115884 1.123617 1.129304 1.133975 1.150661 1.156306 1.174449 1.184220 1.190359 1.215704 1.240754 1.252854 1.278726 1.283869 1.285696 1.303093 1.324443 1.356322 1.374795 1.390879 1.417948 1.489906 1.713656 1.735607 1.805537 22.290660 22.360415 22.403739 22.470575 22.502288 22.547724 22.558181 22.576716 22.587767 22.633217 22.639960 22.652581 22.656564 22.670220 22.673003 22.680706 22.682318 22.685244 22.744381 22.781456 41.503320 41.529783 41.594069 29.116023 29.115608 29.116734 15.957122 15.956202 15.958261 15.955504 15.960150 15.958652 15.956210 15.955537 15.954753 15.954970 15.956016 15.955810 15.955335 15.956289 15.954710 15.953467 15.956409 15.956413 15.956124 15.956091 2.487055 2.472721 2.799353 1.435257 1.481832 1.767122 1.558742 1.394542 1.659052 1.603368 1.673540 1.502346 1.303014 1.642576 1.414089 1.659788 1.441868 1.509732 1.623838 1.538099 1.515444 1.293873 1.169253 1.351440 1.292142 1.209375 1.272365 1.357854 1.328519 1.424042 1.482970 1.456845 1.382917 1.279588 1.318246 1.209088 1.395636 1.353940 1.264681 1.229371 1.261855 1.152154 1.311508 1.190198 1.233016 1.171171 1.280964 1.520463 1.496278 1.614988 1.856362 1.433060 1.333627 2.205197 1.753339 1.528253 1.509453 1.131535 1.797133 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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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 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 1.13246 0.85919 0.95350 0.91290 1.17262 1.06041 1.16480 0.40027 0.26718 0.34572 1.13250 0.85918 0.96894 0.87213 1.11169 1.21036 1.06338 0.40631 0.42523 0.24527 1.13240 0.85927 0.95722 0.89559 1.16248 1.16795 1.08621 0.31390 0.39783 0.27000 1.17436 0.81410 0.73595 0.45179 0.88345 0.80689 0.88096 0.03329 -0.01854 -0.04759 1.17435 0.81411 0.73551 0.45131 0.82293 0.87484 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1.17444 0.81401 0.75858 0.38348 0.76979 0.88304 0.91526 0.19253 -0.13847 -0.24343 1.17439 0.81404 0.75194 0.56004 0.76818 0.92567 0.91955 0.21994 0.12638 0.11701 1.17440 0.81407 0.75251 0.54959 0.77607 0.90711 0.92672 0.24772 0.07887 0.20484 1.17442 0.81414 0.75596 0.51997 0.76323 0.90609 0.93267 0.23484 -0.02154 0.13988 1.17442 0.81415 0.75593 0.51872 0.76400 0.91782 0.92031 0.22871 0.09417 0.03367 1.17442 0.81418 0.75505 0.53200 0.76916 0.92548 0.90807 0.24183 0.13086 -0.00368 0.51196 0.23129 0.50804 0.23549 0.50917 0.27685 0.50914 0.28573 0.50931 0.26656 0.50879 0.27666 0.51388 0.27552 0.50768 0.23223 0.50970 0.28294 0.50914 0.28551 0.50881 0.27587 0.51387 0.27458 0.50967 0.27095 0.50726 0.25326 0.51442 0.26001 0.50780 0.20020 0.51193 0.21742 0.51028 0.25863 0.50630 0.25316 0.51404 0.23240 0.51659 0.25529 0.51622 0.25944 0.51629 0.25895 0.51606 0.25665 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 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 H H H H H H -0.269056 -0.294964 -0.242850 0.285335 0.286261 -0.443748 -0.742029 -0.732768 -0.740793 -0.731734 0.304584 -0.495867 0.418388 -0.505786 -0.332923 0.372524 -0.685462 0.490785 -0.377133 -0.431906 -0.219661 -0.221898 -0.247364 0.256753 0.256468 0.213973 0.205131 0.224125 0.214547 0.210599 0.260090 0.207357 0.205349 0.215326 0.211556 0.219382 0.239489 0.225566 0.292001 0.270651 0.231089 0.240543 0.253557 0.228116 0.224342 0.224764 0.227293 0.00000 3.56933148e-01 4.01938636e-01 -2.27918947e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9072 1.0216 -0.5793 1.4840 -132.8801 -127.2872 -131.8250 1.4017 -3.5323 3.4963 -2.2160 3.3769 -1.1609 1.4017 -3.5323 3.4963 51.2743 -25.4298 -13.7465 -12.5780 17.2640 -5.6842 -35.9294 -8.9034 -16.1397 7.2426 -9888.9521 -2983.8945 -969.4732 -14.2467 -83.9592 -217.0014 -70.2949 -114.1008 -112.3941 -2025.1980 -1727.9397 -633.6186 -80.9049 -33.5732 -27.6774 0 -1000.8438075 4.607E-9 1.405E-5 -1.6475442,2.5106312,-0.863087,1.0421586,-2.6262065,2.5994195 C01 [X(C20H24O3)] 0.3569331 0.4019386 -0.2279189 @ -0.000024543 -0.000013980 0.000000497 -0.000006939 0.000000549 0.000007958 0.000032595 -0.000021171 -0.000005808 0.000007106 0.000001455 0.000053991 -0.000011601 0.000016624 0.000011405 -0.000026508 0.000005280 -0.000058854 -0.000007149 0.000001375 -0.000016317 -0.000007029 -0.000013157 -0.000028428 0.000014399 -0.000014984 0.000008627 0.000009975 -0.000006489 0.000002378 0.000019779 0.000010003 0.000015099 0.000021989 0.000007593 -0.000034278 0.000011090 -0.000003985 0.000061142 0.000003551 0.000002581 -0.000040649 -0.000034657 0.000038553 -0.000025731 -0.000014045 -0.000004723 0.000032375 0.000017014 -0.000004656 -0.000017057 -0.000006265 0.000009142 0.000002659 -0.000002346 0.000001938 -0.000013054 0.000003494 -0.000013946 -0.000001277 0.000002524 -0.000008336 0.000003373 -0.000004804 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AuxInfo=1/0/N:7,8,9,10,23,21,22,19,20,17,14,15,12,18,13,16,6,11,4,5,2,3,1/E:(1,2,3,4)(6,7)(8,9)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,18.3,21.1/rA:47OO1OCCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s5;s1s2s6;s1;s12;s13;s3s13;s3s14;s16;s17;s18;s18;s19;s20;s21s22;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s14;s15;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000029323 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:7,8,9,10,23,21,22,19,20,17,14,15,12,18,13,16,6,11,4,5,2,3,1/E:(1,2,3,4)(6,7)(8,9)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,18.3,21.1/rA:47OO1OCCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s5;s1s2s6;s1;s12;s13;s3s13;s3s14;s16;s17;s18;s18;s19;s20;s21s22;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s14;s15;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30813.inp" -scrdir="/scratch/" chk=000029323-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 000029323 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 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 1 1 1 1 1 1 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 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 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 (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| 0.000231 0.000063 0.082439 0.025187 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.175747e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1841.5067401667 278 648 278 84 84 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 47 47 47 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 0 288.2121999999998 AuxInfo=1/0/N:7,8,9,10,23,21,22,19,20,17,14,15,12,18,13,16,6,11,4,5,2,3,1/E:(1,2,3,4)(6,7)(8,9)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,18.3,21.1/rA:47OO1OCCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s5;s1s2s6;s1;s12;s13;s3s13;s3s14;s16;s17;s18;s18;s19;s20;s21s22;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s14;s15;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336511 0.000000 4.571199 5.333667 0.000000 3.761688 3.217582 7.059445 0.000000 3.780832 3.215174 7.788954 1.539660 0.000000 2.359257 2.468946 6.328255 1.573567 1.570577 0.000000 4.362894 3.108764 6.864014 1.529787 2.655843 2.681326 0.000000 4.657455 4.614027 7.616168 1.531697 2.667529 2.626624 2.535882 0.000000 4.402836 3.111800 8.293089 2.657399 1.530392 2.682551 3.063325 3.989076 0.000000 4.690540 4.612372 8.933728 2.665162 1.531843 2.623488 3.987112 3.093597 2.534902 0.000000 1.408587 1.261129 5.278802 2.680346 2.686338 1.479036 3.130236 3.889207 3.147777 3.899139 0.000000 1.506853 2.750789 3.739133 5.055576 5.083969 3.757655 5.351822 6.035454 5.412947 6.085649 2.471595 0.000000 2.492082 3.331870 2.287262 5.496566 5.900349 4.486996 5.505826 6.341451 6.289859 7.035194 3.243748 1.497957 0.000000 3.360622 3.262032 2.282574 5.447808 6.065032 4.796927 5.055978 6.344714 6.307731 7.386850 3.567215 2.642838 1.454724 0.000000 3.493506 4.684181 1.404388 6.518014 7.032575 5.532501 6.580305 7.143301 7.568301 8.066936 4.451399 2.575142 1.385166 2.275274 0.000000 4.484901 4.602172 1.422571 6.448088 7.240970 5.918984 5.985283 7.142815 7.583873 8.536092 4.817616 3.745645 2.291864 1.382404 2.268430 0.000000 5.858767 5.659950 2.485251 7.273420 8.225081 7.007594 6.563469 7.881730 8.515964 9.580973 6.003584 5.209176 3.783798 2.661296 3.667994 1.501205 0.000000 6.347561 6.223172 3.278997 7.154259 8.324779 7.138194 6.416980 7.492535 8.792511 9.621517 6.406392 6.018622 4.634053 3.592228 4.449630 2.553033 1.534193 0.000000 6.514317 6.846818 3.286494 7.438403 8.658077 7.363249 6.933870 7.540415 9.339311 9.815004 6.776453 6.290358 4.913106 4.229160 4.417566 3.140596 2.568215 1.418963 0.000000 7.084530 6.579331 4.613762 7.203723 8.467837 7.476864 6.238702 7.501808 8.854551 9.803395 6.877791 6.915337 5.647120 4.440232 5.689955 3.668931 2.561178 1.416610 2.440899 0.000000 7.373003 7.709707 4.612642 7.759728 9.109870 7.898914 7.262299 7.604901 9.905876 10.179443 7.546807 7.370571 6.087992 5.435030 5.627763 4.476620 3.867768 2.458494 1.412345 2.819307 0.000000 7.883805 7.475066 5.639328 7.536178 8.930476 8.006618 6.602617 7.567536 9.451301 10.169410 7.639966 7.913432 6.697432 5.603757 6.676610 4.865198 3.866453 2.461083 2.824026 1.414482 2.443392 0.000000 8.018858 8.001420 5.643264 7.810205 9.244136 8.210049 7.109883 7.620827 9.962913 10.355188 7.953442 8.120631 6.892377 6.031084 6.654409 5.197290 4.381255 2.847163 2.452363 2.449789 1.415086 1.413190 0.000000 2.385718 3.342349 6.401977 2.262805 2.263243 1.094616 3.562563 2.724468 3.566917 2.725553 2.147467 3.892295 4.656943 5.210001 5.503552 6.224549 7.386465 7.452102 7.475421 7.911508 7.954626 8.367621 8.390981 0.000000 4.111386 2.353812 6.563911 2.203968 2.857608 2.824300 1.100106 3.503373 2.794726 4.350096 2.786482 4.876660 5.068793 4.535554 6.265673 5.586293 6.199226 6.291257 6.977734 6.162108 7.492792 6.740778 7.387790 3.855600 0.000000 4.496672 3.506978 6.276948 2.173269 3.554589 3.184187 1.106361 2.709906 4.120388 4.820717 3.478585 5.384982 5.250592 4.667965 6.172733 5.389457 5.826414 5.498268 5.964072 5.272649 6.207339 5.547192 6.014535 3.893962 1.779299 0.000000 5.424749 4.043584 7.894653 2.171781 3.093388 3.558788 1.106920 2.855322 3.296985 4.229913 4.148938 6.425800 6.591259 6.066128 7.668392 6.953551 7.401633 7.165858 7.722794 6.802312 7.930969 7.038070 7.608729 4.407599 1.793350 1.787858 0.000000 4.690055 4.806689 6.997889 2.173126 3.544302 3.083586 2.759084 1.105918 4.817665 4.118851 4.091073 5.961516 6.018291 5.943123 6.669760 6.560211 7.199623 6.662184 6.606189 6.676577 6.575381 6.647099 6.598269 3.097005 3.733419 2.468841 3.208682 0.000000 5.689679 5.366176 8.555512 2.179401 3.160768 3.540360 2.808252 1.107230 4.276542 3.425728 4.796037 7.044721 7.328922 7.208557 8.160879 7.986352 8.602874 8.126394 8.227423 7.961599 8.175950 7.908854 8.019122 3.745811 3.855201 3.050015 2.681262 1.787109 0.000000 4.714209 5.099511 7.973218 2.213275 2.849381 2.776547 3.514551 1.102722 4.330268 2.769853 4.172303 6.180638 6.633170 6.862085 7.357784 7.673290 8.534654 8.180402 8.095325 8.321593 8.161215 8.386797 8.309420 2.471593 4.378815 3.738598 3.870807 1.781940 1.786132 0.000000 4.145805 2.360562 7.641341 2.865485 2.206844 2.830714 2.799969 4.357756 1.100238 3.504209 2.805393 4.927552 5.678490 5.533702 7.010947 6.820761 7.694398 8.066610 8.735796 8.112674 9.389831 8.814217 9.430844 3.863690 2.159351 3.779873 3.166098 4.996748 4.714176 4.870845 0.000000 4.562157 3.512778 8.705230 3.556304 2.173152 3.185835 4.120645 4.822346 1.106455 2.707467 3.505774 5.487585 6.565684 6.759152 7.847578 8.091976 9.132149 9.534384 10.064776 9.700513 10.711452 10.371174 10.860878 3.900244 3.775182 5.142948 4.403245 5.681052 5.172756 4.970919 1.778406 0.000000 5.457743 4.047434 9.198186 3.092401 2.172141 3.558754 3.297608 4.228829 1.106961 2.852713 4.162832 6.478818 7.277586 7.172103 8.554727 8.406573 9.223700 9.408017 9.994586 9.320968 10.467114 9.826666 10.390995 4.409601 3.163972 4.403779 3.149145 5.129606 4.226637 4.640801 1.794054 1.787074 0.000000 5.718812 5.365848 9.852615 3.151435 2.179594 3.535042 4.270333 3.414079 2.811286 1.107127 4.804589 7.092525 7.992619 8.224701 9.054450 9.365387 10.320448 10.292029 10.530449 10.343628 10.813790 10.632793 10.866654 3.742506 4.705705 5.165852 4.223224 4.514070 3.384393 3.194035 3.858558 3.054405 2.682358 0.000000 4.727045 5.092791 8.840842 2.848512 2.212443 2.768743 4.330750 2.774607 3.513206 1.102665 4.171495 6.204348 7.081350 7.526568 7.967650 8.574279 9.631942 9.562623 9.597195 9.802797 9.872224 10.073453 10.109613 2.464277 4.864194 4.971710 4.647205 3.717298 3.214587 2.091233 4.379540 3.733790 3.870346 1.786158 0.000000 4.754701 4.809620 9.220965 3.546024 2.174200 3.087494 4.816823 4.123179 2.754717 1.106093 4.114747 6.054947 7.185157 7.680279 8.232446 8.895200 10.040049 10.221360 10.428890 10.498812 10.896594 10.964873 11.160144 3.109733 4.989308 5.681630 5.129100 5.094253 4.526864 3.719969 3.731181 2.461949 3.199982 1.787132 1.781935 0.000000 2.121487 2.402135 4.380025 5.232597 5.074555 3.989128 5.384509 6.416035 5.083052 6.158221 2.569341 1.104006 2.158854 2.886239 3.373330 4.134481 5.504628 6.456682 6.932846 7.240129 8.058138 8.326568 8.698786 4.350745 4.716875 5.564331 6.392644 6.463841 7.346695 6.640925 4.477992 5.067288 6.134833 7.102682 6.465053 6.045728 0.000000 2.057168 3.734907 4.094548 5.812765 5.713804 4.388454 6.291260 6.682628 6.115988 6.511448 3.286393 1.101021 2.164700 3.528744 2.744150 4.433311 5.931657 6.756293 6.872314 7.766190 7.954246 8.741036 8.829314 4.292104 5.879843 6.340935 7.364165 6.626206 7.732917 6.666626 5.751708 6.047057 7.211072 7.571824 6.540766 6.350727 1.812368 0.000000 3.508118 2.650829 3.338543 5.002593 5.584853 4.520937 4.402091 6.057590 5.631986 7.007797 3.286442 3.002003 2.265177 1.088137 3.323257 2.214177 3.097848 3.949213 4.808040 4.477091 5.910854 5.647406 6.277233 5.144498 3.731953 4.120775 5.342119 5.763913 6.822794 6.688807 4.758441 6.141236 6.422325 7.756532 7.282823 7.330941 2.922982 4.034661 0.000000 3.919397 5.480021 2.118772 7.155236 7.592773 6.059365 7.392143 7.673737 8.221732 8.478988 5.082973 3.058888 2.277535 3.354358 1.086789 3.273332 4.574271 5.266078 5.004560 6.569064 6.135460 7.470045 7.287126 5.852220 7.142389 7.007237 8.491980 7.205164 8.732477 7.748277 7.758465 8.417854 9.243035 9.512771 8.286201 8.573832 3.946536 2.823589 4.384267 0.000000 6.137737 5.511361 3.361223 7.293180 8.194699 7.123524 6.405509 8.038480 8.300833 9.628567 6.072414 5.479664 4.187427 2.851499 4.370025 2.121526 1.104284 2.167343 3.465637 2.623792 4.625709 4.036472 4.858153 7.650638 5.917565 5.742348 7.160358 7.441904 8.680838 8.781353 7.394321 8.932591 8.941841 10.302399 9.797353 10.085931 5.565653 6.308871 2.913043 5.356565 0.000000 6.613215 6.569939 2.620252 8.319914 9.228960 7.963457 7.655773 8.915352 9.511272 10.563258 6.901760 5.797051 4.332617 3.413333 3.941432 2.129914 1.107988 2.169803 2.897414 3.240175 4.214808 4.460718 4.855721 8.284982 7.269619 6.926339 8.505775 8.214442 9.664964 9.522252 8.678815 10.073421 10.252934 11.339073 10.593526 10.975411 6.100498 6.385426 3.974082 4.694357 1.775639 0.000000 6.245889 6.900404 2.633445 7.679070 8.791816 7.388368 7.351044 7.803929 9.518320 9.887423 6.731345 5.904502 4.511881 4.111855 3.749376 2.964393 2.766000 2.177347 1.096034 3.433723 2.179017 3.920047 3.445197 7.389252 7.360310 6.454667 8.232682 6.902583 8.595460 8.237949 8.943434 10.151601 10.264940 10.687221 9.625290 10.415448 6.637056 6.335985 4.896262 4.168712 3.826947 2.870523 0.000000 7.272647 6.427812 5.062064 7.276394 8.462180 7.594885 6.150586 7.742899 8.661748 9.872983 6.918293 7.044557 5.848865 4.496416 6.081703 3.902131 2.758799 2.178098 3.436434 1.097289 3.916589 2.177722 3.441579 8.162843 5.932426 5.283018 6.639086 7.027093 8.143259 8.634919 7.836972 9.506570 9.074354 10.363615 9.992784 10.545824 7.203184 7.969047 4.309075 7.045574 2.356805 3.463893 4.341478 0.000000 7.760694 8.365103 5.051711 8.229698 9.573253 8.317445 7.899400 7.920187 10.490999 10.526708 8.059870 7.816004 6.581610 6.132838 5.969722 5.182041 4.742422 3.448587 2.175521 3.915405 1.096106 3.437697 2.179939 8.234277 8.214972 6.855175 8.582594 6.856120 8.514111 8.358362 10.056088 11.270080 11.074884 11.184020 10.112495 11.238474 8.604213 8.285313 6.707171 6.303548 5.595254 4.984890 2.505866 5.012690 0.000000 8.605605 7.974946 6.649723 7.850009 9.266004 8.496931 6.790374 7.855364 9.714423 10.507942 8.212433 8.706882 7.559434 6.394918 7.652752 5.769426 4.738505 3.450512 3.920059 2.178283 3.438913 1.096047 2.179728 8.931236 6.958319 5.759701 7.061579 6.977375 8.052120 8.745714 9.079980 10.686837 9.974781 10.869544 10.458269 11.354311 9.044965 9.590136 6.287938 8.485531 4.712287 5.350189 5.016076 2.503400 4.346646 0.000000 8.824604 8.836956 6.654730 8.313493 9.798462 8.835827 7.648165 7.947319 10.585337 10.826448 8.725859 9.039444 7.864395 7.052137 7.617459 6.262744 5.477091 3.943013 3.445733 3.444083 2.183123 2.181109 1.095851 8.970384 8.042936 6.541905 8.046734 6.895297 8.244902 8.614060 10.122631 11.520118 10.945626 11.274187 10.520720 11.688284 9.647623 9.732362 7.272863 8.196787 5.932979 5.929521 4.350968 4.347578 2.514274 2.514257 0.000000 C20H24O3 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 0 288.2121999999998 AuxInfo=1/0/N:7,8,9,10,23,21,22,19,20,17,14,15,12,18,13,16,6,11,4,5,2,3,1/E:(1,2,3,4)(6,7)(8,9)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,18.3,21.1/rA:47OO1OCCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s5;s1s2s6;s1;s12;s13;s3s13;s3s14;s16;s17;s18;s18;s19;s20;s21s22;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s14;s15;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3549423 0.1316698 0.1082417 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= 17391 NPrTT= 88126 LenC2= 14629 LenP2D= 44794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.04D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 266 266 266 266 266 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1000.39690189953 -1000.42609842697 -0.029196527443 -1000.65973733323 -0.233638906260 -999.802315633893 0.857421699338 -1000.76562819433 -0.963312560434 -1000.83723030046 -0.071602106133 -1000.84324326513 -0.006012964674 -1000.84368127774 -0.000438012607 -1000.84374973874 -0.000068460995 -1000.84375610196 -0.000006363228 -1000.84377485131 -0.000018749342 -1000.84377852747 -0.000003676165 -1000.84377710705 0.000001420422 -1000.84377885134 -0.000001744294 -1000.84377890337 -0.000000052027 -1000.84377890546 -0.000000002093 -1000.84377890560 -0.000000000135 -1000.84377890565 -0.000000000049 -1000.84377891 18 9.957965137891e+02 -6.014188039019e+03 2.176041006157e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254296 IEndB= 254296 NGot= 402653184 MDV= 402493091 LenX= 402493091 LenY= 402415366 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652432 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= 720000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 3.37D+02 6.94D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.33D+02 3.21D+00. 141 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 3.52D-01 5.97D-02. 141 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 1.49D-04 1.25D-03. 83 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 1.60D-08 1.39D-05. 6 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 1.88D-12 1.03D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 1.02D-15 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 656 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.213 -7.902 233.844 -9.053 -9.959 194.961 336.772 -9.937 402.110 -30.398 -37.963 402.992 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6869.600S Wed May 3 09:13:33 2017 -18.82459 -18.79410 -18.74955 -10.01941 -9.95697 -9.95663 -9.94987 -9.92468 -9.92458 -9.91578 -9.91538 -9.91422 -9.91101 -9.90441 -9.90349 -9.90309 -9.90302 -9.89930 -9.89853 -9.88817 -9.88721 -9.87765 -9.87698 -1.01095 -0.99214 -0.91577 -0.79973 -0.77648 -0.74134 -0.72444 -0.67912 -0.67846 -0.67081 -0.66363 -0.63465 -0.62806 -0.61520 -0.60403 -0.56895 -0.54375 -0.53098 -0.52424 -0.50182 -0.47782 -0.45906 -0.45513 -0.45340 -0.44513 -0.41710 -0.41239 -0.41068 -0.40659 -0.40099 -0.39213 -0.39073 -0.38435 -0.38347 -0.37133 -0.36969 -0.35949 -0.35588 -0.35223 -0.34495 -0.34455 -0.34156 -0.33946 -0.32982 -0.32821 -0.32076 -0.31932 -0.31750 -0.31068 -0.30143 -0.29814 -0.29448 -0.28376 -0.25020 -0.24167 -0.23517 -0.23136 -0.22300 -0.21912 -0.21727 -0.19874 -0.04164 -0.03896 -0.03594 -0.02780 0.00823 0.06875 0.07899 0.08434 0.09076 0.09399 0.09588 0.09984 0.10484 0.11099 0.11212 0.11632 0.12326 0.12526 0.13255 0.13453 0.13579 0.13949 0.14010 0.14152 0.14656 0.15554 0.15728 0.15873 0.16539 0.16860 0.17047 0.17953 0.18392 0.18648 0.18741 0.19004 0.19470 0.19850 0.20324 0.20555 0.21486 0.22149 0.22636 0.23510 0.23601 0.24122 0.24481 0.24611 0.25341 0.26705 0.27183 0.27656 0.28141 0.28399 0.28677 0.29135 0.29495 0.31011 0.31292 0.31678 0.32238 0.32442 0.33160 0.33818 0.34087 0.34832 0.35171 0.35574 0.35994 0.36550 0.36794 0.37597 0.38124 0.38463 0.38742 0.39300 0.39629 0.40048 0.40339 0.40608 0.41378 0.41751 0.42565 0.42971 0.43887 0.44978 0.45624 0.45777 0.46568 0.46891 0.47749 0.48420 0.48491 0.50159 0.50516 0.51680 0.51761 0.52956 0.53340 0.54241 0.56048 0.56643 0.58766 0.59579 0.60510 0.61141 0.62221 0.63039 0.63634 0.65930 0.66549 0.67039 0.68142 0.71577 0.73261 0.75811 0.76600 0.77934 0.79197 0.80782 0.82440 0.84362 0.84735 0.86343 0.87820 0.89067 0.90421 0.90865 0.91468 0.92738 0.94194 0.94732 0.95364 0.97622 0.98858 0.99571 0.99972 1.01133 1.02900 1.03722 1.04817 1.07008 1.08308 1.09464 1.10650 1.10848 1.11589 1.12358 1.12931 1.13399 1.15069 1.15630 1.17446 1.18423 1.19035 1.21571 1.24075 1.25286 1.27874 1.28389 1.28569 1.30311 1.32443 1.35633 1.37480 1.39085 1.41796 1.48988 1.71366 1.73563 1.80553 22.29067 22.36041 22.40373 22.47057 22.50229 22.54773 22.55819 22.57672 22.58776 22.63322 22.63996 22.65258 22.65656 22.67022 22.67300 22.68071 22.68232 22.68524 22.74437 22.78147 41.50331 41.52980 41.59407 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 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 H H H H H H -0.269088 -0.294972 -0.242882 0.285203 0.286599 -0.443978 -0.742113 -0.732843 -0.740732 -0.731713 0.304654 -0.495673 0.418339 -0.505998 -0.332934 0.372769 -0.685587 0.491115 -0.377341 -0.431958 -0.219633 -0.221940 -0.247383 0.256744 0.256524 0.214022 0.205187 0.224163 0.214586 0.210593 0.260057 0.207316 0.205297 0.215323 0.211528 0.219372 0.239421 0.225527 0.292109 0.270636 0.231085 0.240518 0.253552 0.228127 0.224333 0.224774 0.227294 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 O O O C C C C C C C C C C C C C C C C C C C C -0.269088 -0.294972 -0.242882 0.285203 0.286599 -0.187234 -0.066380 -0.083501 -0.068062 -0.085490 0.304654 -0.030725 0.418339 -0.213889 -0.062298 0.372769 -0.213985 0.491115 -0.123789 -0.203831 0.004700 0.002835 -0.020089 0.00000 -3.60937554e-01 -3.55081824e-01 -2.90927099e-01 2.26212588e+02 -7.90191379e+00 2.33844459e+02 -9.05335498e+00 -9.95894042e+00 1.94960549e+02 -8.6035 -6.7851 -0.0008 -0.0007 -0.0005 3.4973 5.3650 12.6160 17.4947 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -0.4178 11.8302 16.9924 29.2043 42.3419 64.3321 71.6236 119.7908 129.9969 139.6769 151.2501 160.3591 171.7241 178.4379 200.1141 205.3782 218.6035 239.6953 264.7374 283.1642 288.1942 324.4195 344.1420 365.3966 371.6756 378.5946 399.5498 403.5900 428.8409 460.2744 480.3357 494.6321 554.9802 597.1090 614.2847 616.2104 629.1883 646.0472 682.1897 698.9303 711.3226 725.1050 747.1324 761.2170 776.9718 803.8821 818.0012 847.2860 853.4206 854.1308 868.5614 910.3122 919.1099 943.7418 946.5848 948.4305 964.7439 966.1675 971.6765 976.5699 990.1493 993.7660 994.6409 1001.8449 1024.0303 1027.1940 1028.7761 1076.4064 1088.2716 1116.1404 1117.4896 1127.7285 1129.4717 1144.1941 1171.5819 1185.0659 1189.2362 1190.0138 1201.4408 1210.9042 1248.5321 1264.1112 1280.2873 1297.4121 1327.4479 1334.4500 1350.7915 1380.1327 1381.5533 1392.0068 1392.3960 1393.4371 1399.6445 1417.8729 1439.8221 1448.8331 1452.9956 1455.4534 1460.7996 1467.3376 1469.4408 1482.4813 1483.2218 1485.3752 1496.0802 1508.8014 1545.8492 1594.0257 1605.0140 1613.0683 1615.9148 2973.2112 2975.8514 2977.3896 2981.7138 2988.3659 3033.1861 3053.6492 3056.2445 3059.4314 3060.4388 3061.9205 3085.2237 3095.7219 3110.1190 3111.3656 3116.0744 3119.9530 3124.1435 3136.7858 3137.5721 3147.4998 3162.6363 3230.8582 3250.2945 4.2672 4.0182 3.5950 4.6325 4.5939 4.9620 5.2689 2.8509 1.2033 3.3919 1.5425 2.8860 1.4313 1.7476 1.6886 3.1221 3.9004 3.1922 2.2671 3.4174 3.4236 2.3259 3.0933 2.5989 2.4532 2.4602 2.9037 2.8173 2.8675 3.2701 3.2936 3.5968 5.2570 3.9328 3.9116 4.9721 4.0264 3.2193 5.2353 3.2076 1.8240 1.9653 4.5961 2.1066 3.3525 3.3371 4.2137 4.6658 1.4250 2.2210 1.5218 1.7436 2.3267 2.0107 1.4022 2.1305 1.5797 1.3408 2.3800 1.3886 6.0659 2.2089 1.3260 1.6493 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