Gaussian 09 GINC-KIMIK2025 CBGUSER 000226770 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 316.2668999999998 0 1 AuxInfo=1/0/N:19,20,21,26,13,16,14,17,15,18,24,25,6,9,7,10,8,11,22,23,3,4,5,12,2,1/E:(1,2,3)(5,6,7,8,9,10)(11,12)(13,14,15,16,17,18)(19,20)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:46OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s3;s4;s5;s1;s6;s7;s8;s9;s10;s11;s13s16;s14s17;s15s18;s12;s12;s22;s23;s24s25;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18829.inp" -scrdir="/scratch/" chk=000226770.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000226770 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 16 12 12 12 12 12 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 22 23 23 24 24 25 25 26 2 12 3 4 5 6 9 7 10 8 11 13 27 14 28 15 29 16 30 17 31 18 32 22 23 19 33 20 34 21 35 19 36 20 37 21 38 39 40 41 24 42 25 43 26 44 26 45 46 1.464 1.3517 1.4915 1.5655 1.5667 1.3948 1.3949 1.3594 1.3595 1.359 1.3589 1.3949 1.0861 1.3948 1.0809 1.3949 1.0806 1.3949 1.0855 1.3947 1.0825 1.3949 1.0825 1.3996 1.3995 1.3948 1.086 1.3948 1.0861 1.3947 1.0862 1.395 1.0861 1.395 1.0863 1.3948 1.0863 1.086 1.086 1.086 1.3948 1.0868 1.3949 1.0868 1.3948 1.0859 1.3949 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 2 1 1 1 3 3 4 2 2 6 2 2 7 2 2 8 3 3 13 4 4 14 5 5 15 3 3 16 4 4 17 5 5 18 1 1 22 6 6 19 7 7 20 8 8 21 9 9 19 10 10 20 11 11 21 13 13 16 14 14 17 15 15 18 12 12 24 12 12 25 22 22 26 23 23 26 24 24 25 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 12 3 4 5 4 5 5 6 9 9 7 10 10 8 11 11 13 27 27 14 28 28 15 29 29 16 30 30 17 31 31 18 32 32 22 23 23 19 33 33 20 34 34 21 35 35 19 36 36 20 37 37 21 38 38 16 39 39 17 40 40 18 41 41 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 115.1877 107.0779 103.2031 105.6809 113.9393 115.2884 110.4986 119.9987 120.0022 119.9992 117.3036 117.3066 125.3898 117.2484 117.2607 125.4908 120.0046 122.788 117.2 117.3147 124.6696 117.9183 117.251 124.7963 117.8662 120.0003 122.8925 117.0802 117.3 126.3691 116.3205 117.2447 125.7297 117.0227 120.333 120.3156 119.3514 120.0 120.0243 119.9756 119.992 120.0352 119.9676 120.0035 120.0197 119.9724 119.994 120.0414 119.963 120.0044 120.0642 119.9311 120.0093 120.0422 119.9484 120.0019 119.9992 119.9988 119.9991 119.9987 120.0021 120.0006 120.0006 119.9986 120.3256 120.4362 119.2351 120.3148 120.6844 118.9747 120.0034 119.9921 120.0043 120.0082 119.9954 119.9954 119.9966 120.0027 120.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 12 12 12 2 2 1 1 4 4 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 9 9 2 2 6 6 2 2 10 10 2 2 7 7 2 2 11 11 2 2 8 8 3 3 27 27 4 4 28 28 5 5 29 29 3 3 30 30 4 4 31 31 5 5 32 32 1 1 23 23 1 1 22 22 6 6 33 33 7 7 34 34 8 8 35 35 9 9 36 36 10 10 37 37 11 11 38 38 12 12 42 42 12 12 43 43 22 22 44 44 23 23 45 45 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 2 2 2 12 12 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 3 4 5 22 23 6 9 6 9 6 9 7 10 7 10 7 10 8 11 8 11 8 11 13 27 13 27 16 30 16 30 14 28 14 28 17 31 17 31 15 29 15 29 18 32 18 32 19 33 19 33 20 34 20 34 21 35 21 35 19 36 19 36 20 37 20 37 21 38 21 38 24 42 24 42 25 43 25 43 16 39 16 39 17 40 17 40 18 41 18 41 13 39 13 39 14 40 14 40 15 41 15 41 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 46 0.0022 120.5385 -123.3922 90.0032 -89.9788 83.4334 -96.5856 -30.0086 149.9724 -159.3176 20.6635 -175.7291 4.2475 -59.9952 119.9814 71.6834 -108.3399 178.0239 -1.995 59.9908 -120.0282 -70.985 108.996 179.99 1.0071 0.0089 -178.974 -179.9905 1.9558 -0.0095 -178.0631 179.9928 3.666 0.0183 -176.3085 -179.9795 1.2488 -0.005 -178.7767 179.9891 -3.4779 0.0098 176.5428 -179.9877 -0.6322 -0.0085 179.3471 -0.01 -179.8578 179.0287 -0.8191 -0.0252 -179.2011 176.5561 -2.6198 -0.0063 179.2318 -176.7861 2.452 0.0111 -179.5287 178.1755 -1.3642 -0.0014 -179.7923 178.8952 -0.8957 0.0037 179.9094 -179.409 0.4967 -179.9646 0.6728 0.0175 -179.3451 179.9693 -1.9085 -0.0128 178.1094 0.0116 179.901 179.8595 -0.2511 0.02 -179.8465 179.1964 -0.67 0.0023 179.8429 -179.2362 0.6044 -0.0121 -179.9016 179.528 -0.3614 -0.0063 179.8602 179.7849 -0.3486 -0.001 -179.8416 -179.9067 0.2527 -0.0136 -179.8961 179.3566 -0.526 0.0042 179.6211 -178.1499 1.467 0.0048 -179.9082 179.8874 -0.0257 -0.0001 179.9129 -179.617 0.2961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 276 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 17443 LenP2D= 55630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.95D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00391 0.00963 0.01583 0.01699 0.01815 0.01942 0.02051 0.02068 0.02128 0.02134 0.02143 0.02150 0.02153 0.02154 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02161 0.02168 0.02172 0.02179 0.02198 0.02219 0.02247 0.02262 0.02276 0.02344 0.02397 0.02466 0.02489 0.02554 0.02839 0.02985 0.07100 0.10488 0.11316 0.14516 0.15687 0.15849 0.15944 0.15988 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16005 0.16009 0.16021 0.16024 0.16055 0.16073 0.16121 0.19116 0.21142 0.21796 0.21944 0.21974 0.22001 0.22008 0.22017 0.22032 0.22166 0.22656 0.23378 0.23612 0.23838 0.24469 0.26494 0.26952 0.29284 0.31389 0.32981 0.34108 0.35022 0.35204 0.35238 0.35246 0.35259 0.35262 0.35268 0.35273 0.35277 0.35277 0.35279 0.35281 0.35287 0.35296 0.35366 0.35498 0.35655 0.35815 0.35938 0.36435 0.39145 0.42098 0.42187 0.42279 0.42555 0.42616 0.42723 0.43730 0.44144 0.44772 0.45769 0.45921 0.46265 0.46342 0.46464 0.46477 0.46486 0.46510 0.46588 0.46677 0.47677 0.48684 0.50653 0.51585 0.52565 0.52673 0.57464 RFO step: Lambda=-1.70574595D-08. 1 2 3 0.00161446 0.00000144 0.00000000 0.00000084 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.87467 2.68228 2.90819 2.92547 2.92675 2.68400 2.68005 2.67854 2.68039 2.68105 2.67282 2.66678 2.06788 2.67156 2.06965 2.66501 2.07036 2.66730 2.06887 2.66493 2.06946 2.67369 2.06382 2.67276 2.67600 2.67055 2.07054 2.66918 2.07111 2.67452 2.07093 2.67159 2.07087 2.67436 2.07100 2.66882 2.07133 2.07094 2.07067 2.07090 2.66879 2.06862 2.67065 2.06599 2.67346 2.07090 2.67288 2.07139 2.07032 2.10264 1.88663 1.90946 1.81208 2.01092 1.96334 1.87075 2.11224 2.10005 2.06556 2.13269 2.07502 2.06979 2.08181 2.12559 2.07569 2.10909 2.09292 2.08114 2.10594 2.09428 2.08296 2.10637 2.09148 2.08534 2.11029 2.08497 2.08792 2.10877 2.07253 2.10188 2.10112 2.07515 2.10692 2.04126 2.13664 2.10130 2.09945 2.08715 2.09657 2.10041 2.08690 2.09588 2.09814 2.08857 2.09646 2.09866 2.08884 2.09568 2.09892 2.08891 2.09534 2.10269 2.08583 2.09466 2.08315 2.10017 2.09985 2.08240 2.10038 2.10040 2.08236 2.09941 2.10142 2.09122 2.07174 2.12022 2.08264 2.09735 2.10314 2.09851 2.08817 2.09649 2.10575 2.08301 2.09438 2.08690 2.09835 2.09792 -0.78300 1.41925 -2.87147 1.95447 -1.28266 1.48686 -1.54205 -0.65463 2.59965 -2.80595 0.44832 -2.68263 0.57511 -0.55338 2.70437 1.64631 -1.37913 -3.12631 0.00022 1.12145 -2.03520 -1.10633 2.02021 -3.04889 0.08317 -0.01781 3.11425 3.05096 -0.09263 0.01908 -3.12451 -3.04363 0.10126 -0.01786 3.12703 3.04694 -0.09049 0.01728 -3.12016 3.13033 -0.01145 0.00336 -3.13842 -3.12539 0.01817 0.00119 -3.13843 0.00499 3.13914 -3.12713 0.00702 0.00760 -3.13598 -3.13727 0.00234 -0.00559 3.13971 3.13619 -0.00170 -0.00753 3.13586 3.13605 -0.00374 -0.00638 3.14045 3.13099 -0.00537 -0.00355 3.13976 3.13604 -0.00384 3.04905 -0.09321 0.00095 -3.14131 -3.05043 0.08028 -0.00758 3.12313 0.00694 -3.13883 -3.12717 0.01025 0.00362 3.14009 -3.13598 0.00049 0.00320 -3.13676 3.14107 0.00111 -0.00569 3.14008 3.13410 -0.00332 -0.00423 -3.14070 3.13211 -0.00436 0.00135 3.14130 3.14121 -0.00202 0.00599 -3.14031 -3.13491 0.00197 0.00737 3.13870 -3.12330 0.00803 -0.00620 3.14010 3.14013 0.00324 -0.00053 3.13636 -3.13178 0.00511 -0.00005 -0.00004 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 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0.00000 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00005 0.00005 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00011 0.00011 0.00013 0.00015 0.00025 0.00005 0.00011 0.00000 0.00006 0.00005 0.00011 -0.00010 -0.00012 -0.00005 -0.00007 -0.00012 -0.00014 -0.00019 -0.00019 -0.00022 -0.00022 -0.00016 -0.00016 0.00000 0.00003 -0.00006 -0.00003 0.00001 -0.00003 0.00007 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 0.00003 -0.00002 0.00003 0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00006 -0.00003 0.00003 -0.00006 -0.00004 -0.00008 0.00000 -0.00004 -0.00003 0.00001 0.00000 0.00003 0.00006 0.00006 0.00001 0.00001 0.00012 0.00010 0.00002 0.00000 -0.00011 -0.00006 0.00000 0.00004 0.00000 -0.00004 0.00003 -0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00008 0.00007 0.00000 0.00005 0.00004 0.00009 0.00004 0.00001 0.00000 -0.00002 -0.00005 -0.00004 -0.00005 -0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00007 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00004 0.00005 -0.00002 -0.00001 -0.00026 -0.00010 0.00006 0.00008 0.00002 -0.00005 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00015 -0.00002 0.00009 0.00012 0.00001 0.00001 -0.00019 0.00007 -0.00012 0.00004 -0.00005 0.00004 0.00001 -0.00006 0.00004 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00005 -0.00006 0.00011 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00005 0.00003 0.00002 0.00003 -0.00005 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00016 0.00022 0.00010 0.00104 0.00112 0.00061 0.00078 0.00050 0.00067 0.00075 0.00091 -0.00066 -0.00059 -0.00061 -0.00053 -0.00075 -0.00067 -0.00219 -0.00257 -0.00224 -0.00262 -0.00211 -0.00249 0.00009 0.00013 -0.00009 -0.00004 -0.00008 -0.00008 0.00008 0.00008 0.00007 0.00011 0.00000 0.00004 -0.00007 -0.00008 0.00000 -0.00001 -0.00041 -0.00049 -0.00004 -0.00012 0.00035 0.00049 -0.00003 0.00011 0.00004 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00003 -0.00003 0.00006 -0.00005 0.00014 0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00002 0.00002 -0.00001 0.00003 0.00007 0.00007 -0.00006 -0.00006 0.00010 0.00010 0.00002 0.00002 -0.00008 -0.00010 0.00000 -0.00002 0.00001 -0.00005 0.00003 -0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00010 0.00011 -0.00002 0.00004 -0.00001 0.00005 0.00003 0.00000 -0.00002 -0.00004 -0.00005 -0.00007 -0.00005 -0.00007 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00002 -0.00001 2.87441 2.68218 2.90825 2.92555 2.92677 2.68395 2.68006 2.67854 2.68039 2.68103 2.67285 2.66680 2.06787 2.67156 2.06966 2.66500 2.07037 2.66728 2.06887 2.66492 2.06946 2.67368 2.06383 2.67279 2.67601 2.67053 2.07054 2.66917 2.07111 2.67451 2.07093 2.67161 2.07087 2.67435 2.07100 2.66883 2.07133 2.07094 2.07066 2.07090 2.66876 2.06862 2.67065 2.06599 2.67348 2.07091 2.67286 2.07139 2.07031 2.10279 1.88661 1.90955 1.81220 2.01093 1.96334 1.87056 2.11231 2.09992 2.06560 2.13264 2.07505 2.06979 2.08175 2.12563 2.07570 2.10907 2.09293 2.08115 2.10594 2.09430 2.08294 2.10637 2.09148 2.08534 2.11028 2.08495 2.08796 2.10876 2.07254 2.10187 2.10109 2.07512 2.10697 2.04120 2.13675 2.10126 2.09944 2.08714 2.09657 2.10041 2.08690 2.09587 2.09813 2.08859 2.09646 2.09865 2.08887 2.09567 2.09893 2.08891 2.09534 2.10270 2.08585 2.09463 2.08317 2.10017 2.09983 2.08239 2.10037 2.10041 2.08236 2.09940 2.10142 2.09124 2.07169 2.12025 2.08266 2.09738 2.10309 2.09852 2.08818 2.09648 2.10576 2.08300 2.09438 2.08688 2.09835 2.09794 -0.78283 1.41947 -2.87136 1.95551 -1.28155 1.48747 -1.54127 -0.65413 2.60031 -2.80521 0.44924 -2.68330 0.57452 -0.55399 2.70383 1.64556 -1.37981 -3.12850 -0.00235 1.11921 -2.03783 -1.10844 2.01771 -3.04880 0.08330 -0.01789 3.11421 3.05088 -0.09271 0.01916 -3.12443 -3.04356 0.10136 -0.01786 3.12707 3.04687 -0.09057 0.01728 -3.12016 3.12992 -0.01194 0.00333 -3.13853 -3.12504 0.01866 0.00116 -3.13833 0.00503 3.13916 -3.12713 0.00699 0.00760 -3.13598 -3.13730 0.00231 -0.00554 3.13965 3.13632 -0.00167 -0.00757 3.13582 3.13602 -0.00378 -0.00640 3.14047 3.13098 -0.00534 -0.00348 3.13983 3.13597 -0.00390 3.04915 -0.09311 0.00097 -3.14129 -3.05051 0.08018 -0.00759 3.12311 0.00695 -3.13888 -3.12714 0.01022 0.00360 3.14010 -3.13600 0.00050 0.00319 -3.13676 3.14116 0.00122 -0.00570 3.14012 3.13409 -0.00327 -0.00420 -3.14070 3.13210 -0.00440 0.00129 3.14123 3.14116 -0.00209 0.00597 -3.14033 -3.13493 0.00195 0.00736 3.13872 -3.12330 0.00806 -0.00620 3.14008 3.14013 0.00322 -0.00051 3.13639 -3.13181 0.00510 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000006 0.006003 0.001615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.521027e-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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 22 23 23 24 24 25 25 26 2 12 3 4 5 6 9 7 10 8 11 13 27 14 28 15 29 16 30 17 31 18 32 22 23 19 33 20 34 21 35 19 36 20 37 21 38 39 40 41 24 42 25 43 26 44 26 45 46 1.5212 1.4194 1.5389 1.5481 1.5488 1.4203 1.4182 1.4174 1.4184 1.4187 1.4144 1.4112 1.0943 1.4137 1.0952 1.4103 1.0956 1.4115 1.0948 1.4102 1.0951 1.4149 1.0921 1.4144 1.4161 1.4132 1.0957 1.4125 1.096 1.4153 1.0959 1.4137 1.0959 1.4152 1.0959 1.4123 1.0961 1.0959 1.0957 1.0959 1.4123 1.0947 1.4132 1.0933 1.4147 1.0959 1.4144 1.0961 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 6 2 2 7 2 2 8 3 3 13 4 4 14 5 5 15 3 3 16 4 4 17 5 5 18 1 1 22 6 6 19 7 7 20 8 8 21 9 9 19 10 10 20 11 11 21 13 13 16 14 14 17 15 15 18 12 12 24 12 12 25 22 22 26 23 23 26 24 24 25 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 12 3 4 5 4 5 5 6 9 9 7 10 10 8 11 11 13 27 27 14 28 28 15 29 29 16 30 30 17 31 31 18 32 32 22 23 23 19 33 33 20 34 34 21 35 35 19 36 36 20 37 37 21 38 38 16 39 39 17 40 40 18 41 41 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 120.4727 108.0958 109.4038 103.8247 115.2172 112.4909 107.1861 121.0225 120.3237 118.3479 122.194 118.8897 118.59 119.2789 121.7876 118.9281 120.8418 119.9153 119.2406 120.6618 119.9933 119.3447 120.6858 119.8332 119.481 120.9109 119.4598 119.6292 120.8237 118.747 120.4289 120.3851 118.8973 120.7175 116.9557 122.4203 120.3958 120.2894 119.5849 120.1244 120.3445 119.5705 120.0849 120.2147 119.6665 120.1185 120.2444 119.6817 120.0738 120.2594 119.6856 120.0543 120.4753 119.5095 120.0151 119.356 120.3309 120.3127 119.3125 120.3428 120.3441 119.3102 120.2872 120.4026 119.8183 118.7019 121.4798 119.3267 120.1692 120.5012 120.2357 119.6435 120.1203 120.6506 119.3479 119.9989 119.5707 120.2266 120.2021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 12 12 12 2 2 1 1 4 4 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 9 9 2 2 6 6 2 2 10 10 2 2 7 7 2 2 11 11 2 2 8 8 3 3 27 27 4 4 28 28 5 5 29 29 3 3 30 30 4 4 31 31 5 5 32 32 1 1 23 23 1 1 22 22 6 6 33 33 7 7 34 34 8 8 35 35 9 9 36 36 10 10 37 37 11 11 38 38 12 12 42 42 12 12 43 43 22 22 44 44 23 23 45 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 2 2 2 12 12 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 3 4 5 22 23 6 9 6 9 6 9 7 10 7 10 7 10 8 11 8 11 8 11 13 27 13 27 16 30 16 30 14 28 14 28 17 31 17 31 15 29 15 29 18 32 18 32 19 33 19 33 20 34 20 34 21 35 21 35 19 36 19 36 20 37 20 37 21 38 21 38 24 42 24 42 25 43 25 43 16 39 16 39 17 40 17 40 18 41 18 41 13 39 13 39 14 40 14 40 15 41 15 41 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 -44.8623 81.3168 -164.5228 111.983 -73.4911 85.1908 -88.3529 -37.5075 148.9488 -160.7693 25.687 -153.7035 32.9516 -31.7063 154.9488 94.3264 -79.0186 -179.1246 0.0127 64.2543 -116.6085 -63.3879 115.7493 -174.6884 4.7653 -1.0203 178.4334 174.8068 -5.3072 1.0929 -179.0211 -174.3874 5.8015 -1.0233 179.1656 174.5771 -5.1848 0.9899 -178.7719 179.3548 -0.6561 0.1927 -179.8182 -179.0717 1.0408 0.0684 -179.8191 0.2861 179.8594 -179.1713 0.4021 0.4352 -179.6785 -179.7525 0.1338 -0.3205 179.8919 179.6903 -0.0973 -0.4317 179.6713 179.6826 -0.2145 -0.3656 179.9344 179.3922 -0.3078 -0.2037 179.8947 179.6817 -0.2199 174.6975 -5.3407 0.0545 -179.9838 -174.7769 4.5995 -0.4345 178.9419 0.3974 -179.8419 -179.1737 0.5871 0.2075 179.9139 -179.6783 0.0282 0.1832 -179.7229 179.9699 0.0638 -0.3258 179.9134 179.5708 -0.19 -0.2421 -179.9486 179.4568 -0.2497 0.0771 179.9831 179.9782 -0.1158 0.3433 -179.9267 -179.6173 0.1127 0.4225 179.8341 -178.9517 0.4599 -0.3554 179.9142 179.916 0.1855 -0.0302 179.7003 -179.438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2668999999998 AuxInfo=1/0/N:19,20,21,26,13,16,14,17,15,18,24,25,6,9,7,10,8,11,22,23,3,4,5,12,2,1/E:(1,2,3)(5,6,7,8,9,10)(11,12)(13,14,15,16,17,18)(19,20)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:46OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s3;s4;s5;s1;s6;s7;s8;s9;s10;s11;s13s16;s14s17;s15s18;s12;s12;s22;s23;s24s25;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.464013 0.000000 2.377041 1.491477 0.000000 2.375102 1.565505 2.563236 0.000000 2.416108 1.566657 2.583644 2.573511 0.000000 3.144674 2.500027 1.394786 2.913494 3.851732 0.000000 3.645864 2.500232 3.078702 1.359399 3.161228 3.246288 0.000000 3.678356 2.500168 3.103989 3.153908 1.358987 4.285595 3.156350 0.000000 3.265630 2.500193 1.394928 3.804704 2.903975 2.415953 4.172160 3.168263 0.000000 2.534757 2.500326 3.573740 1.359465 3.496230 3.723983 2.415919 4.304296 4.872873 0.000000 2.593027 2.500264 3.591051 3.500782 1.358906 4.875465 4.317236 2.416153 3.769187 4.038147 0.000000 1.351720 2.378002 2.485554 3.385060 3.444877 2.961484 4.565753 4.623094 3.169908 3.513164 3.597463 0.000000 4.375131 3.781920 2.416026 4.279344 4.975528 1.394936 4.419020 5.244351 2.789797 5.092907 5.996450 3.902919 0.000000 4.720039 3.782070 4.383929 2.352374 4.424579 4.289619 1.394821 4.373181 5.532020 2.789845 5.464274 5.646853 5.382184 0.000000 4.763086 3.781985 4.411944 4.419098 2.351314 5.646101 4.377295 1.394923 4.224808 5.450738 2.789854 5.724704 6.532867 5.448403 0.000000 4.462859 3.782027 2.416100 4.929539 4.284021 2.789780 5.137760 4.378865 1.394940 5.984558 5.137471 4.063332 2.416052 6.416452 5.352416 0.000000 3.925523 3.781962 4.744486 2.352185 4.669764 4.661329 2.789529 5.262049 6.077775 1.394750 5.246532 4.835355 5.947669 2.416028 6.343161 7.112437 0.000000 3.985061 3.781959 4.767081 4.672865 2.351143 6.105803 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2.165141 3.157810 3.205344 1.080857 2.762503 3.764669 3.407490 4.462359 4.923082 4.165257 2.127330 3.961485 4.609562 3.868806 5.288874 4.778608 3.380106 5.085547 5.799853 5.322028 6.855608 6.456518 7.143151 3.212265 0.000000 4.132026 2.740800 2.973200 3.145206 2.165806 3.924504 2.750514 1.080632 3.080513 4.445844 3.408054 4.963369 4.755555 3.943907 2.126668 4.086921 5.268253 3.868822 4.823412 5.064536 3.379672 5.407390 5.810448 6.545225 6.882018 7.204305 4.395954 2.037352 0.000000 3.436848 2.756780 2.183709 4.199373 2.567312 3.417957 4.614662 2.789581 1.085457 5.255248 3.200653 3.511351 3.873933 6.008698 3.570981 2.121949 6.513490 3.900450 3.379030 6.831536 4.058032 3.207609 4.553933 4.077021 5.203003 5.001377 4.348037 4.193624 2.986957 0.000000 2.182853 2.768796 3.869365 2.182918 3.735598 4.095724 3.419911 4.788955 5.096509 1.082469 3.951415 3.059227 5.438749 3.870591 5.865124 6.227341 2.110902 5.203789 6.370372 3.370640 6.039209 4.352956 3.224946 5.430615 4.576510 5.521804 3.574888 4.340042 5.104949 5.408469 0.000000 2.228964 2.756994 3.865656 3.736305 2.176366 5.037244 4.797255 3.416119 4.165574 3.952577 1.082528 3.125354 6.181762 5.877927 3.871289 5.494724 5.211386 2.118898 6.373661 6.051718 3.375979 3.290123 4.422425 4.645593 5.505803 5.596990 5.316134 5.112785 4.334869 3.702995 3.577591 0.000000 5.163335 4.652794 3.400310 4.900516 5.942948 2.154363 4.955349 6.205181 3.875803 5.568157 6.974066 4.633881 1.086008 5.703614 7.519565 3.400051 6.243120 8.165479 2.153680 6.303958 8.404044 5.180019 4.063710 5.222613 4.118007 4.726432 2.434987 4.773330 5.650096 4.959836 5.933107 7.110109 0.000000 5.714875 4.653106 5.090287 3.343562 5.166218 4.930993 2.154487 4.859731 6.120477 3.875928 6.277334 6.608833 5.853932 1.086142 5.828240 6.885831 3.400069 7.053599 6.768784 2.153761 6.858218 7.740026 6.692354 8.779090 7.871129 8.837260 4.427311 2.444969 4.261147 6.604569 4.956565 6.795745 6.100891 0.000000 5.754295 4.652970 5.119219 5.158223 3.342586 6.262751 4.860005 2.154422 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0.52094 0.25186 0.52101 0.25370 0.52092 0.25129 -0.8177 0.0773 1.6227 1.8187 -143.2208 -135.4743 -146.7859 1.0070 -0.1829 0.0303 -1.3938 6.3527 -4.9589 1.0070 -0.1829 0.0303 -41.8980 -3.6328 9.1361 17.3130 3.8777 28.6085 12.6962 2.6433 -15.2397 -1.7725 -4855.4070 -3235.6295 -1938.8838 34.2517 59.3151 -20.7588 4.7670 -90.2960 4.7723 -1189.8936 -1111.7890 -811.8658 -12.9766 -21.9775 -4.0366 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2668999999998 AuxInfo=1/0/N:19,20,21,26,13,16,14,17,15,18,24,25,6,9,7,10,8,11,22,23,3,4,5,12,2,1/E:(1,2,3)(5,6,7,8,9,10)(11,12)(13,14,15,16,17,18)(19,20)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:46OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s3;s4;s5;s1;s6;s7;s8;s9;s10;s11;s13s16;s14s17;s15s18;s12;s12;s22;s23;s24s25;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.521208 0.000000 2.477241 1.538946 0.000000 2.505078 1.548092 2.606725 0.000000 2.416340 1.548767 2.567209 2.492419 0.000000 3.286887 2.576555 1.420313 3.053900 3.875210 0.000000 3.804194 2.596898 3.048121 1.417425 3.393877 3.117247 0.000000 3.763073 2.561400 3.168743 3.060934 1.418749 4.379672 3.418812 0.000000 3.305579 2.565851 1.418220 3.859084 2.914950 2.437525 4.251599 3.306192 0.000000 2.848017 2.555416 3.867816 1.418401 3.205128 4.284607 2.438265 3.910471 5.088447 0.000000 2.671509 2.589800 3.647945 3.570306 1.414398 4.985026 4.672340 2.440220 3.758905 3.858660 0.000000 1.419402 2.553186 2.914225 3.268207 3.757966 3.161071 4.391200 5.031562 3.803620 3.563261 4.047144 0.000000 4.492948 3.874924 2.462500 4.444503 5.016121 1.411200 4.326542 5.382592 2.817519 5.691870 6.082881 4.182324 0.000000 4.935589 3.891868 4.449360 2.459986 4.566333 4.354491 1.413729 4.468042 5.660899 2.817381 5.744440 5.448002 5.483828 0.000000 4.866742 3.867629 4.482271 4.356005 2.458420 5.743137 4.697721 1.410261 4.348854 4.985114 2.822723 6.212240 6.662161 5.578091 0.000000 4.507563 3.868258 2.461758 5.032656 4.316975 2.818067 5.204307 4.550897 1.411474 6.320117 5.125801 4.688542 2.440216 6.570161 5.504060 0.000000 4.239858 3.862361 5.044926 2.459761 4.425535 5.253108 2.819566 4.853012 6.311881 1.410218 5.101624 4.803394 6.613895 2.440312 5.820486 7.483571 0.000000 4.083411 3.887689 4.835912 4.727678 2.454945 6.220428 5.675459 2.816390 4.706003 4.943069 1.414855 5.448226 7.243836 6.643691 2.440194 5.992645 6.027153 0.000000 5.003695 4.387735 2.852126 5.275866 5.201067 2.449554 5.240721 5.459229 2.449718 6.579923 6.149125 4.855629 1.413192 6.499515 6.565880 1.413744 7.619657 7.154400 0.000000 5.118082 4.394121 5.287441 2.850163 4.997161 5.288406 2.451796 5.096878 6.559521 2.450084 5.932762 5.626247 6.531250 1.412467 6.092080 7.598162 1.415208 6.805013 7.591618 0.000000 5.002095 4.394951 5.182964 5.054933 2.846535 6.547272 5.694676 2.449645 4.960994 5.431361 2.454210 6.393545 7.501988 6.580705 1.415293 6.164765 6.351863 1.412277 7.344252 6.882739 0.000000 2.415613 3.544842 3.489598 4.551691 4.547621 3.717379 5.607278 5.823633 3.936225 4.948236 4.633434 1.414365 4.349406 6.752886 6.909341 4.539508 6.213989 5.944463 4.732468 7.020270 6.968234 0.000000 2.484992 3.310575 3.697728 3.397676 4.684836 3.483643 4.336068 5.847605 4.837957 3.434228 5.123605 1.416076 4.509777 5.111118 7.107267 5.624163 4.370615 6.526755 5.493678 5.131568 7.405054 2.456108 0.000000 3.715777 4.801422 4.585858 5.623562 5.922684 4.445892 6.567274 7.170419 5.044276 5.948333 6.037031 2.445687 4.811919 7.614641 8.297261 5.371705 7.085529 7.343993 5.270951 7.849529 8.380457 1.412262 2.833109 0.000000 3.758546 4.628047 4.739294 4.738828 6.025914 4.244817 5.521921 7.187040 5.766831 4.767965 6.418632 2.441912 4.947469 6.208040 8.460126 6.304395 5.546852 7.820665 5.952675 6.223728 8.744684 2.823936 1.413247 2.444811 0.000000 4.243183 5.247227 5.119435 5.705167 6.554802 4.678165 6.534793 7.769309 5.862059 5.879760 6.811312 2.827971 5.092989 7.382732 8.992033 6.200531 6.808067 8.182145 5.857234 7.510163 9.181216 2.451154 2.456825 1.414736 1.414427 0.000000 3.379318 2.785478 2.182878 2.737346 4.244624 1.094274 2.715391 4.800146 3.433801 3.790426 5.357551 3.096332 2.167390 3.740604 6.207238 3.912173 4.580925 6.650428 3.434892 4.566132 7.018370 3.922592 2.966952 4.514371 3.709187 4.425313 0.000000 4.183921 2.815314 2.716514 2.181891 3.568639 2.670897 1.095212 3.375940 3.742258 3.435463 4.957524 4.714499 3.656542 2.171562 4.668072 4.499417 3.914705 5.914453 4.468693 3.438279 5.804270 5.754125 4.804844 6.697700 5.900060 6.764006 2.536732 0.000000 4.187412 2.750566 3.032224 2.939851 2.181669 3.994065 2.831852 1.095588 3.303049 4.007104 3.435156 5.291133 4.919854 3.855326 2.170232 4.376378 4.784730 3.911946 5.084975 4.729961 3.438415 6.144740 5.942391 7.406625 7.236584 7.888757 4.377647 2.556998 0.000000 3.409803 2.761236 2.176505 4.165228 2.518941 3.431666 4.710487 2.874361 1.094799 5.265071 3.090991 4.192175 3.912281 6.099342 3.655521 2.172273 6.535002 3.831618 3.438451 6.897179 4.079555 4.291364 5.375166 5.528969 6.398797 6.471845 4.342804 4.313409 3.177178 0.000000 2.460276 2.723821 4.160674 2.169155 3.218730 4.731237 3.426722 4.201116 5.262729 1.095111 3.469724 3.222493 6.128390 3.912421 5.153109 6.548396 2.179979 4.574706 6.922764 3.444703 5.316096 4.534191 3.248339 5.559753 4.576909 5.583445 4.336185 4.336351 4.549932 5.311139 0.000000 2.228246 2.781517 3.857008 3.815449 2.164761 5.086079 5.093170 3.426258 4.058839 3.908239 1.092128 3.463166 6.187338 6.158692 3.914808 5.374696 5.218124 2.184754 6.316798 6.219145 3.446621 3.937743 4.589062 5.300140 5.798406 6.101464 5.391082 5.462759 4.332926 3.506889 3.267557 0.000000 5.289850 4.746361 3.450056 5.086309 5.990761 2.172278 4.819228 6.345963 3.913131 6.254410 7.079564 4.779782 1.095683 5.792605 7.654117 3.436119 7.031754 8.276681 2.179877 6.835680 8.536248 4.942245 4.827592 5.140231 5.020479 5.177109 2.486692 4.172276 5.803116 5.007880 6.749804 7.138699 0.000000 5.910004 4.768436 5.089027 3.447944 5.403013 4.840035 2.174643 5.098744 6.215404 3.913331 6.653307 6.367233 5.777494 1.095983 6.144603 6.970977 3.436580 7.484324 6.783661 2.179049 7.271728 7.619183 5.998059 8.427166 6.998131 8.156364 4.254091 2.491314 4.314841 6.713721 5.008337 7.139540 5.967369 0.000000 5.861828 4.733473 5.191471 5.061922 3.447285 6.351458 5.135491 2.172485 5.000876 5.740879 3.918581 7.172732 7.171872 5.881008 1.095889 6.006680 6.415222 3.436155 7.026047 6.485963 2.181876 7.885036 8.009065 9.254293 9.357466 9.921455 6.821643 4.991504 2.491850 4.370559 6.036801 5.010640 8.126256 6.278289 0.000000 5.314741 4.737662 3.449725 5.983267 4.926663 3.913896 6.173275 5.054022 2.173713 7.250422 5.570592 5.557323 3.435881 7.540106 5.785530 1.095858 8.443002 6.246563 2.179976 8.576792 6.349214 5.242693 6.592361 6.052839 7.242198 7.010141 5.007997 5.443229 4.965248 2.495376 7.420647 5.853063 4.346090 7.916561 6.217254 0.000000 4.855202 4.726365 5.998670 3.448271 5.189965 6.230986 3.915449 5.690197 7.247589 2.172683 5.643183 5.366333 7.599865 3.435875 6.531311 8.454532 1.095926 6.487579 8.614822 2.181141 6.898289 6.755677 4.847683 7.563582 5.930479 7.214495 5.529442 5.010593 5.736820 7.408541 2.507622 5.649535 7.996735 4.346390 7.147811 9.401895 0.000000 4.677493 4.763165 5.729241 5.625318 3.443290 7.107506 6.666808 3.912467 5.547008 5.676611 2.175092 5.965472 8.114604 7.602223 3.436141 6.788535 6.747477 1.096101 7.984251 7.645762 2.178227 6.331519 7.075121 7.687024 8.308389 8.583108 7.529404 6.958080 5.008033 4.631338 5.141059 2.512672 9.149122 8.482329 4.346339 6.966445 7.077491 0.000000 6.053225 5.483370 3.948010 6.343543 6.263734 3.443618 6.225636 6.457885 3.443787 7.649139 7.180290 5.807328 2.182261 7.427834 7.500513 2.182564 8.654980 8.135750 1.095892 8.564127 8.285581 5.539296 6.393467 5.894835 6.691998 6.464653 4.339336 5.395631 6.046559 4.343997 8.001407 7.338780 2.516530 7.618679 7.891050 2.516015 9.655530 8.942038 0.000000 6.178514 5.489473 6.357253 3.945911 6.042713 6.280969 3.445848 6.057909 7.626803 3.443962 6.939836 6.635750 7.468392 2.181617 6.958990 8.632027 2.184101 7.736730 8.567694 1.095749 7.752627 8.036153 6.027429 8.800700 7.021284 8.359214 5.504472 4.342866 5.655478 7.969829 4.352296 7.230497 7.684728 2.515408 7.261798 9.612641 2.517639 8.550199 9.507157 0.000000 6.060144 5.490780 6.244463 6.108477 3.942408 7.610146 6.692943 3.443405 5.928376 6.419669 3.448415 7.449715 8.520019 7.500760 2.183672 7.056625 7.255661 2.182187 8.283997 7.765445 1.095874 7.975761 8.474255 9.385711 9.810596 10.223910 8.099817 6.787949 4.343191 4.993736 6.281921 4.355192 9.562144 8.142977 2.517886 7.129285 7.735541 2.515173 9.182323 8.572467 0.000000 2.603470 3.637269 3.510453 4.908019 4.320946 4.043384 5.984425 5.569871 3.571635 5.403412 4.229416 2.164678 4.578119 7.231287 6.514644 4.168410 6.755531 5.417410 4.642627 7.570686 6.457213 1.094665 3.437553 2.192569 3.918346 3.452184 4.490642 6.038360 6.005337 3.716502 4.946895 3.549662 5.323549 8.092745 7.498273 4.691221 7.326049 5.736499 5.427759 8.625870 7.408596 0.000000 2.739529 3.256480 3.897453 2.848178 4.601239 3.684969 3.711055 5.644922 5.194476 2.639784 5.154032 2.180961 4.865949 4.264950 6.909191 6.091353 3.373348 6.515550 5.961498 4.127836 7.290175 3.446149 1.093274 3.926285 2.181956 3.448474 2.952552 4.367349 5.667390 5.708276 2.634424 4.751127 5.152989 5.181495 7.756755 7.106291 3.839398 7.124998 6.906857 4.978345 8.352867 4.336063 0.000000 4.586972 5.657845 5.306740 6.608898 6.664916 5.197812 7.538577 7.895221 5.523661 6.985144 6.681601 3.437034 5.343183 8.637226 8.954308 5.662562 8.156297 7.909455 5.581469 8.919500 8.967893 2.174024 3.928976 1.095876 3.440056 2.181383 5.400373 7.587650 8.166043 5.956908 6.562551 5.922025 5.651900 9.427114 9.909469 6.186641 8.633391 8.174223 6.056458 9.882170 9.930382 2.525987 5.022134 0.000000 4.649696 5.397810 5.545909 5.235008 6.829896 4.895647 5.865755 7.925264 6.668074 5.129221 7.287800 3.433264 5.565589 6.330468 9.224141 7.176882 5.654136 8.685088 6.696478 6.236793 9.568164 3.920047 2.171920 3.439509 1.096130 2.180012 4.176021 6.306299 7.894344 7.347844 5.034517 6.701226 5.464302 7.052263 10.083559 8.153431 5.944736 9.192155 7.390514 6.900596 10.637292 5.014414 2.505420 4.348351 0.000000 5.338308 6.322570 6.113751 6.731700 7.644648 5.549646 7.488195 8.845452 6.810528 6.880061 7.894431 3.923534 5.789829 8.271218 10.076412 7.010125 7.723467 9.256616 6.540709 8.383049 10.267311 3.444329 3.448447 2.182265 2.181724 1.095565 5.268557 7.691963 8.933065 7.457520 6.596790 7.162588 5.713683 8.993613 10.997436 7.780528 8.083105 9.629305 7.016960 9.174424 11.306030 4.361766 4.352845 2.516197 2.513606 0.000000 0.2544607 0.1869726 0.1600066 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= 289 290 291 291 291 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 17238 LenP2D= 54470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.24D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 289 291 291 291 291 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1038.01387610534 -1038.15905965304 -0.145183547692 -1038.37003954370 -0.210979890660 -1038.37126893816 -0.001229394464 -1038.40194386624 -0.030674928076 -1038.40339523288 -0.001451366642 -1038.40345539904 -0.000060166163 -1038.40348219045 -0.000026791403 -1038.40356148737 -0.000079296929 -1038.40357820123 -0.000016713859 -1038.40357477438 0.000003426852 -1038.40357884427 -0.000004069891 -1038.40357894725 -0.000000102978 -1038.40357894973 -0.000000002478 -1038.40357895016 -0.000000000428 -1038.40357895013 0.000000000027 -1038.40357895023 -0.000000000102 -1038.40357895 17 1.035018075219e+03 -6.946061825990e+03 2.607053049493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 983040000 MDV= 982854699 LenX= 982854699 LenY= 982764258 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. -3.21705230e-01 3.03950370e-02 6.38421188e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 6 6 6 6 6 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 0.018789122 0.004745557 -0.022898487 0.028060289 -0.005400831 -0.012758022 0.022873796 0.002507134 0.016822233 -0.042734623 0.075258190 0.003845632 -0.056116951 -0.071432911 0.004381310 -0.004277583 -0.011224104 0.010878447 0.023458937 -0.024980956 0.027707131 0.027395271 0.022808088 0.027121772 -0.006061390 0.010543743 0.005748560 0.010034241 -0.034674022 -0.032219176 0.011682438 0.030942141 -0.032466666 -0.038669488 0.001807098 -0.013048913 -0.003274691 -0.006933565 0.002741094 0.008336904 -0.004940641 0.012547399 0.009025993 0.004039076 0.012233810 -0.003325568 0.007247583 0.004001160 0.004028748 -0.011267372 -0.007610048 0.004609060 0.010359724 -0.009239780 -0.009467229 0.001150144 0.009818424 0.007812256 -0.012857582 -0.001174958 0.009147617 0.011688420 -0.001744329 0.001165252 0.010493137 -0.004794930 -0.001242697 -0.011651117 -0.008294440 -0.003452006 0.007134153 -0.001693604 -0.003879901 -0.006737240 -0.002302392 -0.014638466 0.000200580 0.001607421 0.005892703 -0.002146210 -0.004615557 -0.002834386 0.007260837 0.003500434 -0.003473645 -0.006844117 0.003745599 0.007174522 0.001782085 -0.004423152 -0.005649977 0.009772459 0.001236163 -0.006630120 -0.008720069 0.000873603 -0.002966741 -0.005676750 0.001632785 0.003877221 -0.002306502 0.005384192 0.004144586 0.001962247 0.005252168 -0.001547459 0.005905904 0.002498797 0.000143519 -0.004298161 -0.005330898 0.000651124 0.004101529 -0.005397016 -0.004800871 0.000272071 0.005284788 0.003744342 -0.005948508 0.000167344 0.004380265 0.005462133 -0.000100986 0.005849718 0.003439902 0.000120495 0.005590391 -0.003275060 0.000093159 -0.002836790 0.006180942 -0.000076121 -0.003097750 -0.005964445 0.000390280 -0.006889984 0.000215288 0.000555276 0.075258190 0.015367551 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1038.45702341587 -1038.45723891881 -0.000215502945 -1038.45724298035 -0.000004061538 -1038.45727092510 -0.000027944752 -1038.45727952131 -0.000008596206 -1038.45727276395 0.000006757362 -1038.45728206284 -0.000009298890 -1038.45728229195 -0.000000229109 -1038.45728229358 -0.000000001630 -1038.45728229431 -0.000000000731 -1038.45728229428 0.000000000029 -1038.45728229434 -0.000000000057 -1038.45728229 12 1.032935822342e+03 -6.797012445781e+03 2.533695872150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 983040000 MDV= 982854699 LenX= 982854699 LenY= 982764258 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V -18.772795 -9.981172 -9.955306 -9.917486 -9.916165 -9.913889 -9.907923 -9.907785 -9.907388 -9.906732 -9.906055 -9.905932 -9.905919 -9.905705 -9.905300 -9.904308 -9.903448 -9.902773 -9.902662 -9.902219 -9.901925 -9.901539 -9.901020 -9.900748 -9.900549 -9.896133 -0.944287 -0.791524 -0.774227 -0.771472 -0.767114 -0.723118 -0.679553 -0.678067 -0.673065 -0.671912 -0.670965 -0.667528 -0.661049 -0.609565 -0.558505 -0.552338 -0.545726 -0.543562 -0.537888 -0.531363 -0.529888 -0.505018 -0.474756 -0.469424 -0.461906 -0.446021 -0.434254 -0.416413 -0.413620 -0.405300 -0.398827 -0.396095 -0.394391 -0.390568 -0.388042 -0.379985 -0.373965 -0.373785 -0.370651 -0.368432 -0.363306 -0.345931 -0.327697 -0.322874 -0.320401 -0.316375 -0.314961 -0.310169 -0.305121 -0.303451 -0.303158 -0.294734 -0.290657 -0.279966 -0.239299 -0.229363 -0.228736 -0.225674 -0.223456 -0.222300 -0.219354 -0.209350 -0.202992 -0.053943 -0.049355 -0.042997 -0.039866 -0.034612 -0.029593 -0.025066 -0.023990 0.057677 0.086840 0.088741 0.090476 0.098396 0.098671 0.104728 0.108345 0.119668 0.126931 0.130285 0.133635 0.135181 0.137232 0.137876 0.142113 0.143378 0.144419 0.147246 0.151265 0.159592 0.161197 0.166061 0.174629 0.180796 0.184716 0.190101 0.198688 0.208959 0.213581 0.219729 0.220827 0.222921 0.232823 0.238855 0.247214 0.251034 0.254316 0.256536 0.258733 0.264660 0.271069 0.272425 0.274984 0.280945 0.287831 0.290637 0.295449 0.305212 0.312807 0.318757 0.326588 0.330139 0.334782 0.338465 0.344967 0.347221 0.349331 0.352616 0.354076 0.359150 0.362233 0.366519 0.367664 0.368692 0.369690 0.375584 0.379080 0.381040 0.392736 0.394884 0.395776 0.402956 0.404036 0.407397 0.417103 0.420602 0.421268 0.427025 0.429802 0.431662 0.432934 0.439480 0.443613 0.452719 0.456047 0.464255 0.469655 0.477300 0.479522 0.486124 0.496978 0.499986 0.503949 0.510187 0.522442 0.534928 0.546807 0.554593 0.572081 0.574516 0.581428 0.594873 0.597976 0.610915 0.615988 0.619537 0.624035 0.626185 0.631699 0.632141 0.639587 0.644829 0.650308 0.658816 0.672185 0.681136 0.685942 0.701637 0.710968 0.714915 0.720548 0.722741 0.740244 0.744496 0.765410 0.793553 0.852195 0.861538 0.864900 0.890952 0.897987 0.907491 0.910934 0.922624 0.925594 0.929927 0.944588 0.950902 0.962327 0.971386 0.976361 0.987218 0.996901 1.005237 1.024845 1.043025 1.050178 1.061732 1.067319 1.081963 1.095797 1.108826 1.120148 1.137929 1.146766 1.163357 1.181895 1.198860 1.199587 1.231898 1.235355 1.260482 1.285342 1.295993 1.340334 1.354490 1.364952 1.377583 1.412921 1.428758 1.437083 1.506259 1.527513 1.534947 1.559339 1.868495 22.278399 22.316199 22.387631 22.405772 22.535295 22.553195 22.556764 22.561347 22.566369 22.569638 22.577211 22.594605 22.635477 22.648552 22.667877 22.679393 22.690976 22.697519 22.701205 22.704902 22.760323 22.777842 22.781856 22.789929 22.800119 41.622857 29.116132 15.958541 15.956783 15.953920 15.953757 15.953707 15.955808 15.955382 15.955941 15.955707 15.955381 15.955184 15.954315 15.955935 15.956096 15.953603 15.953888 15.955537 15.956250 15.955939 15.953910 15.955890 15.954026 15.954029 15.954553 15.954299 2.458614 1.504138 1.492420 1.497501 1.534972 1.580330 1.579676 1.596986 1.621037 1.636750 1.626392 1.650007 1.733097 1.674761 1.446853 1.432409 1.474155 1.498232 1.510973 1.522615 1.571165 1.423665 1.174677 1.006892 1.053296 1.197289 1.396355 1.367146 1.378226 1.392194 1.365518 1.364402 1.337091 1.349841 1.260416 1.428107 1.205571 1.189049 1.201401 1.229925 1.341850 1.303537 1.097273 1.289683 1.052639 1.054885 1.308437 1.412546 1.352712 1.419722 1.368248 1.389090 1.423126 1.615992 1.584790 1.138953 1.323152 1.305735 1.288148 1.265294 1.229539 1.264831 1.679076 1.526565 1.380713 1.352658 1.406727 1.391914 1.513440 1.491383 1.470227 2.160243 1.515417 1.515694 1.256605 1.456945 1.472618 1.279404 1.509839 1.591523 1.168270 1.161991 1.145384 1.163454 1.165911 1.157339 1.196084 1.190486 1.240521 1.358193 1.344510 1.291440 1.382915 1.315583 1.432525 1.420706 1.902652 1.876526 1.701687 1.512425 0.988333 1.051163 1.282081 0.961987 1.182956 1.196776 1.235798 1.262734 1.395003 1.146831 1.263097 1.298676 1.360560 1.427732 1.337556 1.422347 1.533146 1.722247 1.354968 1.545775 1.381823 1.363274 1.481244 1.422637 1.773880 1.418336 1.725435 1.745919 1.625508 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5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85935 0.93565 0.94065 1.02483 1.29125 1.10691 0.24650 0.44430 0.37689 1.17451 0.81348 0.73178 0.70908 0.82880 0.90331 0.76744 0.01689 0.03973 0.03000 1.17436 0.81382 0.74853 0.43603 0.83504 0.91731 0.84109 0.08649 -0.24043 0.00605 1.17439 0.81383 0.74950 0.44692 0.80302 0.85329 0.92750 0.15610 -0.06221 -0.24074 1.17439 0.81379 0.74903 0.46342 0.85931 0.83798 0.88517 -0.04893 0.01619 -0.06168 1.17438 0.81392 0.75386 0.55515 0.82800 0.93152 0.85665 0.11126 0.21675 0.11962 1.17437 0.81398 0.75034 0.56377 0.80232 0.88168 0.93565 0.17793 0.07967 0.21836 1.17436 0.81397 0.75136 0.54327 0.87061 0.86584 0.88328 0.05672 0.16752 0.20923 1.17438 0.81396 0.75245 0.57741 0.83883 0.92220 0.85421 0.15847 0.18542 0.10781 1.17437 0.81399 0.75108 0.56281 0.79440 0.88999 0.93477 0.17657 0.09112 0.19369 1.17438 0.81401 0.75125 0.56799 0.89301 0.83841 0.88395 0.16131 0.10163 0.22117 1.17446 0.81395 0.77286 0.32662 0.78084 0.92800 0.81627 -0.03067 -0.11813 0.19794 1.17440 0.81411 0.75311 0.54096 0.83770 0.91700 0.85499 0.18432 0.05781 0.12451 1.17441 0.81411 0.75348 0.54250 0.79349 0.88372 0.92966 0.19825 0.11303 0.05354 1.17441 0.81412 0.75370 0.53475 0.88059 0.84735 0.87911 0.15732 0.08537 0.12407 1.17440 0.81411 0.75319 0.54135 0.82814 0.92441 0.85589 0.12102 0.11497 0.12654 1.17441 0.81411 0.75353 0.53961 0.79163 0.88014 0.93442 0.18818 0.06530 0.10299 1.17441 0.81412 0.75386 0.53053 0.86710 0.85671 0.87986 0.03111 0.17477 0.13846 1.17442 0.81414 0.75536 0.54718 0.83388 0.90363 0.86326 0.18355 -0.00971 0.17987 1.17442 0.81415 0.75491 0.54318 0.79747 0.89354 0.91139 0.22086 0.16156 -0.02742 1.17442 0.81416 0.75461 0.54239 0.88184 0.85565 0.86526 0.14220 0.16112 0.05442 1.17439 0.81405 0.75432 0.54534 0.90894 0.93523 0.77049 0.03133 0.18920 0.23288 1.17436 0.81405 0.75351 0.53099 0.93799 0.91319 0.77342 0.06357 0.12022 0.24204 1.17442 0.81416 0.75644 0.52643 0.92471 0.91963 0.75739 0.07440 0.01866 0.23864 1.17442 0.81413 0.75472 0.53509 0.90978 0.93324 0.75954 -0.02694 0.13242 0.24583 1.17441 0.81419 0.75403 0.53754 0.93233 0.90623 0.76722 0.12606 -0.00993 0.24376 0.51641 0.21923 0.51590 0.22057 0.51696 0.24522 0.51443 0.22472 0.51275 0.21337 0.51176 0.20187 0.51641 0.25511 0.51632 0.25733 0.51635 0.25913 0.51621 0.25713 0.51609 0.25675 0.51626 0.25954 0.51597 0.25543 0.51589 0.25501 0.51605 0.25786 0.51196 0.24181 0.51359 0.21850 0.51590 0.25926 0.51600 0.25894 0.51594 0.25801 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 O C C C C C 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 -0.358641 -0.015031 0.381723 0.378393 0.311322 -0.361088 -0.398066 -0.336159 -0.385140 -0.382782 -0.407113 0.337852 -0.258900 -0.256197 -0.250776 -0.254018 -0.244319 -0.220936 -0.245583 -0.244063 -0.246079 -0.356176 -0.323340 -0.204899 -0.232231 -0.245833 0.264360 0.263529 0.237820 0.260849 0.273878 0.286362 0.228481 0.226354 0.224523 0.226658 0.227165 0.224204 0.228601 0.229104 0.226094 0.246234 0.267911 0.224845 0.225060 0.226052 0.00000 -1.58057690e-01 -2.72187397e-01 5.02566192e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4017 -0.6918 1.2774 1.5072 -140.9488 -136.8061 -145.6299 0.2146 -1.2744 1.1282 0.1795 4.3221 -4.5016 0.2146 -1.2744 1.1282 -26.5275 -21.5740 8.8365 24.7741 2.8197 7.0752 5.6729 -5.1984 -14.2624 -6.8572 -5002.0946 -3226.7386 -2467.3234 -117.8019 89.8357 -270.9669 -259.6922 -184.3658 -225.5869 -1236.7823 -1228.1505 -880.2998 -57.3319 -43.2944 -105.0621 0 -1038.4572823 4.58E-9 1.239E-5 0.1334482,3.2134093,-3.3468576,0.159585,-0.9474866,0.8387893 C01 [X(C25H20O1)] -0.1580577 -0.2721874 0.5025662 @ -0.000014499 -0.000045359 0.000052461 -0.000020399 0.000025867 -0.000065503 -0.000019765 -0.000011823 0.000032124 0.000006061 -0.000016503 0.000014695 0.000011294 -0.000009685 0.000019606 0.000005382 0.000003557 -0.000012417 0.000000310 0.000009758 -0.000005803 -0.000017424 0.000000076 -0.000005242 0.000005166 0.000006316 -0.000003061 0.000005769 -0.000005919 -0.000012401 0.000011403 0.000032231 -0.000017395 0.000048480 0.000027953 -0.000006037 -0.000001697 0.000006801 0.000006906 0.000004314 -0.000005224 -0.000003217 0.000002198 0.000002071 -0.000004498 0.000001874 0.000004733 -0.000004661 -0.000007610 0.000008099 0.000000993 -0.000014545 -0.000008147 -0.000005310 0.000000904 -0.000010064 -0.000002642 0.000001781 0.000000576 0.000007823 0.000002829 0.000001801 0.000011589 -0.000025264 -0.000004590 -0.000003145 -0.000000764 0.000001539 0.000001525 0.000015888 0.000007210 0.000003375 -0.000006994 0.000002335 -0.000000931 0.000002497 -0.000015123 -0.000003429 -0.000000659 0.000001585 0.000002839 -0.000001963 0.000000185 0.000001855 0.000001339 0.000001160 0.000000725 0.000001119 -0.000001212 -0.000002971 -0.000000656 -0.000000997 0.000001964 -0.000000149 -0.000007392 -0.000000826 0.000000015 -0.000000807 -0.000001598 0.000000456 0.000000676 0.000000692 -0.000001970 0.000003806 0.000002132 -0.000001042 -0.000002019 0.000002471 0.000003183 0.000000259 0.000001542 0.000001641 0.000001671 0.000002780 -0.000002403 0.000001892 -0.000002601 0.000000777 0.000001209 0.000001470 0.000001058 -0.000001397 -0.000000685 0.000001373 -0.000001055 -0.000002623 -0.000000321 -0.000001802 -0.000001706 -0.000001288 -0.000002870 -0.000001238 0.000001545 -0.000001476 0.000000019 0.000000755 0.000000101 0.000000356 316.2668999999998 AuxInfo=1/0/N:19,20,21,26,13,16,14,17,15,18,24,25,6,9,7,10,8,11,22,23,3,4,5,12,2,1/E:(1,2,3)(5,6,7,8,9,10)(11,12)(13,14,15,16,17,18)(19,20)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:46OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s3;s4;s5;s1;s6;s7;s8;s9;s10;s11;s13s16;s14s17;s15s18;s12;s12;s22;s23;s24s25;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000226770 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C25H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2668999999998 0 1 AuxInfo=1/0/N:19,20,21,26,13,16,14,17,15,18,24,25,6,9,7,10,8,11,22,23,3,4,5,12,2,1/E:(1,2,3)(5,6,7,8,9,10)(11,12)(13,14,15,16,17,18)(19,20)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:46OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s3;s4;s5;s1;s6;s7;s8;s9;s10;s11;s13s16;s14s17;s15s18;s12;s12;s22;s23;s24s25;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20105.inp" -scrdir="/scratch/" chk=000226770-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226770 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 16 12 12 12 12 12 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000203 0.000054 0.111761 0.025500 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.215001e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2191.9234520152 300 704 300 89 89 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 46 46 46 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 0 316.2668999999998 AuxInfo=1/0/N:19,20,21,26,13,16,14,17,15,18,24,25,6,9,7,10,8,11,22,23,3,4,5,12,2,1/E:(1,2,3)(5,6,7,8,9,10)(11,12)(13,14,15,16,17,18)(19,20)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:46OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s3;s4;s5;s1;s6;s7;s8;s9;s10;s11;s13s16;s14s17;s15s18;s12;s12;s22;s23;s24s25;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.521208 0.000000 2.477242 1.538946 0.000000 2.505078 1.548092 2.606726 0.000000 2.416339 1.548766 2.567209 2.492419 0.000000 3.286887 2.576555 1.420313 3.053901 3.875210 0.000000 3.804194 2.596898 3.048121 1.417425 3.393878 3.117247 0.000000 3.763073 2.561399 3.168744 3.060934 1.418750 4.379672 3.418812 0.000000 3.305579 2.565851 1.418220 3.859084 2.914950 2.437526 4.251600 3.306192 0.000000 2.848017 2.555417 3.867816 1.418401 3.205128 4.284607 2.438265 3.910471 5.088447 0.000000 2.671510 2.589800 3.647946 3.570306 1.414398 4.985027 4.672341 2.440220 3.758905 3.858660 0.000000 1.419402 2.553186 2.914224 3.268206 3.757965 3.161070 4.391200 5.031561 3.803619 3.563261 4.047144 0.000000 4.492948 3.874924 2.462500 4.444503 5.016121 1.411201 4.326542 5.382593 2.817520 5.691870 6.082882 4.182324 0.000000 4.935589 3.891869 4.449360 2.459986 4.566333 4.354491 1.413729 4.468041 5.660899 2.817381 5.744440 5.448002 5.483828 0.000000 4.866742 3.867629 4.482271 4.356005 2.458421 5.743138 4.697722 1.410261 4.348854 4.985115 2.822723 6.212240 6.662161 5.578091 0.000000 4.507563 3.868259 2.461758 5.032657 4.316975 2.818067 5.204308 4.550898 1.411474 6.320118 5.125802 4.688542 2.440215 6.570161 5.504061 0.000000 4.239858 3.862361 5.044927 2.459762 4.425535 5.253109 2.819566 4.853012 6.311882 1.410218 5.101624 4.803394 6.613896 2.440313 5.820487 7.483572 0.000000 4.083411 3.887688 4.835911 4.727677 2.454945 6.220428 5.675459 2.816389 4.706003 4.943068 1.414854 5.448225 7.243835 6.643690 2.440194 5.992645 6.027153 0.000000 5.003695 4.387734 2.852126 5.275866 5.201066 2.449554 5.240721 5.459229 2.449718 6.579923 6.149125 4.855628 1.413192 6.499514 6.565880 1.413744 7.619657 7.154400 0.000000 5.118082 4.394122 5.287441 2.850163 4.997161 5.288407 2.451796 5.096878 6.559522 2.450084 5.932763 5.626247 6.531250 1.412468 6.092081 7.598162 1.415208 6.805013 7.591618 0.000000 5.002094 4.394950 5.182963 5.054933 2.846536 6.547272 5.694677 2.449645 4.960994 5.431361 2.454209 6.393544 7.501988 6.580705 1.415293 6.164765 6.351864 1.412277 7.344252 6.882740 0.000000 2.415613 3.544842 3.489598 4.551691 4.547621 3.717379 5.607278 5.823634 3.936226 4.948236 4.633435 1.414366 4.349406 6.752886 6.909342 4.539509 6.213989 5.944463 4.732468 7.020270 6.968235 0.000000 2.484992 3.310575 3.697728 3.397676 4.684836 3.483643 4.336067 5.847604 4.837957 3.434228 5.123605 1.416077 4.509777 5.111118 7.107268 5.624164 4.370615 6.526755 5.493678 5.131567 7.405054 2.456108 0.000000 3.715778 4.801422 4.585858 5.623562 5.922683 4.445892 6.567274 7.170419 5.044275 5.948333 6.037031 2.445687 4.811918 7.614641 8.297261 5.371705 7.085529 7.343992 5.270951 7.849529 8.380457 1.412261 2.833109 0.000000 3.758547 4.628047 4.739294 4.738828 6.025913 4.244816 5.521920 7.187040 5.766831 4.767965 6.418632 2.441912 4.947468 6.208040 8.460126 6.304395 5.546852 7.820665 5.952675 6.223728 8.744684 2.823936 1.413247 2.444812 0.000000 4.243184 5.247227 5.119435 5.705166 6.554801 4.678165 6.534793 7.769309 5.862059 5.879760 6.811313 2.827971 5.092989 7.382732 8.992033 6.200531 6.808067 8.182144 5.857233 7.510163 9.181216 2.451153 2.456825 1.414737 1.414427 0.000000 3.379318 2.785478 2.182877 2.737346 4.244623 1.094273 2.715391 4.800147 3.433801 3.790427 5.357551 3.096331 2.167390 3.740604 6.207239 3.912173 4.580926 6.650428 3.434892 4.566133 7.018370 3.922592 2.966952 4.514371 3.709187 4.425312 0.000000 4.183921 2.815314 2.716513 2.181891 3.568638 2.670896 1.095212 3.375940 3.742258 3.435463 4.957525 4.714499 3.656542 2.171562 4.668072 4.499417 3.914705 5.914453 4.468692 3.438279 5.804270 5.754125 4.804844 6.697700 5.900060 6.764005 2.536732 0.000000 4.187411 2.750565 3.032223 2.939850 2.181669 3.994065 2.831852 1.095588 3.303048 4.007104 3.435156 5.291132 4.919854 3.855325 2.170233 4.376378 4.784730 3.911946 5.084975 4.729961 3.438416 6.144740 5.942390 7.406624 7.236583 7.888756 4.377646 2.556997 0.000000 3.409803 2.761235 2.176504 4.165228 2.518940 3.431666 4.710487 2.874361 1.094798 5.265071 3.090991 4.192175 3.912281 6.099341 3.655521 2.172273 6.535002 3.831618 3.438451 6.897179 4.079555 4.291365 5.375166 5.528969 6.398797 6.471845 4.342803 4.313408 3.177177 0.000000 2.460276 2.723821 4.160674 2.169155 3.218729 4.731237 3.426722 4.201115 5.262729 1.095111 3.469724 3.222494 6.128390 3.912421 5.153110 6.548396 2.179979 4.574706 6.922764 3.444703 5.316096 4.534192 3.248339 5.559753 4.576909 5.583445 4.336185 4.336351 4.549931 5.311139 0.000000 2.228246 2.781517 3.857008 3.815449 2.164761 5.086079 5.093171 3.426258 4.058838 3.908239 1.092128 3.463165 6.187338 6.158692 3.914809 5.374696 5.218125 2.184754 6.316797 6.219146 3.446621 3.937743 4.589062 5.300139 5.798406 6.101464 5.391082 5.462759 4.332926 3.506889 3.267558 0.000000 5.289850 4.746361 3.450055 5.086309 5.990761 2.172278 4.819228 6.345963 3.913131 6.254410 7.079564 4.779782 1.095683 5.792605 7.654117 3.436119 7.031754 8.276680 2.179877 6.835680 8.536248 4.942245 4.827592 5.140230 5.020478 5.177108 2.486692 4.172276 5.803115 5.007879 6.749804 7.138699 0.000000 5.910004 4.768436 5.089027 3.447944 5.403013 4.840035 2.174642 5.098744 6.215404 3.913331 6.653308 6.367233 5.777494 1.095982 6.144603 6.970977 3.436580 7.484323 6.783661 2.179048 7.271729 7.619183 5.998058 8.427166 6.998130 8.156363 4.254091 2.491314 4.314841 6.713721 5.008337 7.139540 5.967369 0.000000 5.861828 4.733473 5.191471 5.061922 3.447285 6.351458 5.135492 2.172485 5.000877 5.740879 3.918581 7.172732 7.171872 5.881008 1.095889 6.006681 6.415222 3.436155 7.026047 6.485964 2.181876 7.885037 8.009065 9.254293 9.357466 9.921455 6.821644 4.991504 2.491851 4.370558 6.036801 5.010640 8.126256 6.278290 0.000000 5.314741 4.737661 3.449724 5.983267 4.926663 3.913896 6.173275 5.054022 2.173712 7.250422 5.570592 5.557322 3.435881 7.540105 5.785530 1.095857 8.443003 6.246562 2.179975 8.576793 6.349214 5.242693 6.592361 6.052839 7.242197 7.010140 5.007997 5.443228 4.965248 2.495376 7.420647 5.853062 4.346089 7.916561 6.217254 0.000000 4.855202 4.726365 5.998671 3.448272 5.189965 6.230987 3.915449 5.690197 7.247589 2.172683 5.643183 5.366333 7.599866 3.435876 6.531312 8.454533 1.095926 6.487579 8.614823 2.181141 6.898290 6.755677 4.847683 7.563582 5.930479 7.214496 5.529443 5.010594 5.736820 7.408541 2.507622 5.649536 7.996735 4.346390 7.147812 9.401895 0.000000 4.677494 4.763165 5.729242 5.625318 3.443291 7.107507 6.666809 3.912468 5.547009 5.676611 2.175092 5.965472 8.114605 7.602223 3.436142 6.788536 6.747478 1.096102 7.984252 7.645763 2.178227 6.331521 7.075121 7.687025 8.308390 8.583109 7.529405 6.958080 5.008034 4.631339 5.141059 2.512672 9.149123 8.482329 4.346339 6.966446 7.077491 0.000000 6.053225 5.483370 3.948010 6.343542 6.263734 3.443618 6.225636 6.457885 3.443787 7.649139 7.180290 5.807328 2.182261 7.427834 7.500513 2.182563 8.654980 8.135750 1.095892 8.564127 8.285580 5.539296 6.393467 5.894834 6.691998 6.464652 4.339336 5.395630 6.046559 4.343996 8.001407 7.338780 2.516530 7.618678 7.891050 2.516015 9.655531 8.942039 0.000000 6.178514 5.489473 6.357253 3.945911 6.042713 6.280969 3.445848 6.057909 7.626804 3.443963 6.939837 6.635750 7.468393 2.181617 6.958991 8.632027 2.184101 7.736730 8.567694 1.095749 7.752627 8.036153 6.027429 8.800700 7.021283 8.359214 5.504472 4.342866 5.655478 7.969829 4.352296 7.230497 7.684728 2.515408 7.261798 9.612641 2.517639 8.550199 9.507157 0.000000 6.060144 5.490780 6.244463 6.108477 3.942409 7.610146 6.692944 3.443405 5.928375 6.419669 3.448414 7.449714 8.520019 7.500760 2.183672 7.056626 7.255661 2.182187 8.283996 7.765445 1.095874 7.975761 8.474255 9.385711 9.810596 10.223910 8.099817 6.787949 4.343192 4.993735 6.281922 4.355193 9.562144 8.142977 2.517886 7.129285 7.735542 2.515174 9.182322 8.572468 0.000000 2.603470 3.637269 3.510453 4.908019 4.320946 4.043385 5.984425 5.569871 3.571635 5.403412 4.229416 2.164678 4.578118 7.231287 6.514644 4.168410 6.755532 5.417410 4.642628 7.570686 6.457213 1.094666 3.437554 2.192569 3.918346 3.452184 4.490642 6.038360 6.005336 3.716503 4.946896 3.549661 5.323549 8.092745 7.498274 4.691221 7.326049 5.736500 5.427759 8.625870 7.408596 0.000000 2.739529 3.256480 3.897453 2.848178 4.601239 3.684969 3.711055 5.644922 5.194477 2.639784 5.154032 2.180961 4.865949 4.264950 6.909192 6.091353 3.373349 6.515549 5.961498 4.127836 7.290175 3.446149 1.093273 3.926285 2.181956 3.448474 2.952552 4.367349 5.667389 5.708276 2.634425 4.751127 5.152989 5.181495 7.756755 7.106291 3.839399 7.124999 6.906857 4.978345 8.352867 4.336063 0.000000 4.586973 5.657845 5.306740 6.608898 6.664915 5.197811 7.538577 7.895221 5.523661 6.985144 6.681601 3.437034 5.343183 8.637226 8.954309 5.662562 8.156297 7.909455 5.581470 8.919500 8.967893 2.174024 3.928976 1.095875 3.440055 2.181382 5.400373 7.587649 8.166042 5.956908 6.562552 5.922024 5.651900 9.427114 9.909469 6.186641 8.633391 8.174224 6.056458 9.882170 9.930382 2.525987 5.022134 0.000000 4.649696 5.397811 5.545909 5.235008 6.829896 4.895647 5.865755 7.925264 6.668074 5.129222 7.287801 3.433265 5.565589 6.330469 9.224141 7.176882 5.654137 8.685088 6.696478 6.236793 9.568165 3.920047 2.171921 3.439509 1.096131 2.180012 4.176021 6.306299 7.894343 7.347844 5.034518 6.701227 5.464302 7.052263 10.083559 8.153431 5.944737 9.192156 7.390514 6.900596 10.637292 5.014415 2.505420 4.348351 0.000000 5.338308 6.322570 6.113751 6.731700 7.644647 5.549646 7.488195 8.845452 6.810528 6.880061 7.894431 3.923534 5.789829 8.271218 10.076413 7.010125 7.723467 9.256615 6.540709 8.383049 10.267310 3.444328 3.448447 2.182265 2.181724 1.095565 5.268557 7.691963 8.933064 7.457520 6.596790 7.162588 5.713683 8.993613 10.997436 7.780528 8.083105 9.629306 7.016960 9.174424 11.306030 4.361766 4.352845 2.516197 2.513606 0.000000 C25H20O 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 0 316.2668999999998 AuxInfo=1/0/N:19,20,21,26,13,16,14,17,15,18,24,25,6,9,7,10,8,11,22,23,3,4,5,12,2,1/E:(1,2,3)(5,6,7,8,9,10)(11,12)(13,14,15,16,17,18)(19,20)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:46OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s3;s4;s5;s1;s6;s7;s8;s9;s10;s11;s13s16;s14s17;s15s18;s12;s12;s22;s23;s24s25;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2544607 0.1869726 0.1600066 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= 19306 NPrTT= 99396 LenC2= 17238 LenP2D= 54470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.24D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 291 291 291 293 293 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1038.11269963064 -1038.22908557478 -0.116385944144 -1038.38802697282 -0.158941398041 -1037.75831808488 0.629708887937 -1038.37992054504 -0.621602460155 -1038.45712499157 -0.077204446533 -1038.45719121668 -0.000066225112 -1038.45725320925 -0.000061992569 -1038.45731748321 -0.000064273953 -1038.45732686084 -0.000009377632 -1038.45732086656 0.000005994283 -1038.45733050320 -0.000009636646 -1038.45733074513 -0.000000241925 -1038.45733075522 -0.000000010096 -1038.45733075549 -0.000000000272 -1038.45733075549 0.000000000009 -1038.45733075558 -0.000000000091 -1038.45733076 17 1.032935576173e+03 -6.797012369477e+03 2.533696010534e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523332 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= 800000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 5.16D+02 6.07D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.12D+02 1.50D+00. 138 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 5.65D-01 5.12D-02. 138 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 1.73D-04 9.42D-04. 101 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 6.98D-08 2.40D-05. 11 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 7.03D-12 1.61D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 4.66D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 667 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.517 5.565 269.000 9.700 10.346 226.344 487.358 20.488 518.892 27.082 34.897 464.788 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10200.300S Mon Jan 8 20:54:32 2018 -18.77277 -9.98117 -9.95531 -9.91749 -9.91616 -9.91390 -9.90792 -9.90777 -9.90738 -9.90673 -9.90605 -9.90593 -9.90591 -9.90571 -9.90531 -9.90431 -9.90344 -9.90278 -9.90267 -9.90222 -9.90193 -9.90154 -9.90104 -9.90075 -9.90056 -9.89614 -0.94428 -0.79153 -0.77422 -0.77148 -0.76712 -0.72312 -0.67955 -0.67806 -0.67307 -0.67191 -0.67096 -0.66753 -0.66105 -0.60956 -0.55850 -0.55234 -0.54573 -0.54356 -0.53789 -0.53136 -0.52989 -0.50502 -0.47475 -0.46942 -0.46194 -0.44602 -0.43425 -0.41641 -0.41362 -0.40530 -0.39882 -0.39609 -0.39439 -0.39057 -0.38804 -0.37998 -0.37396 -0.37378 -0.37065 -0.36842 -0.36330 -0.34593 -0.32769 -0.32287 -0.32039 -0.31637 -0.31496 -0.31017 -0.30512 -0.30345 -0.30316 -0.29474 -0.29066 -0.27997 -0.23929 -0.22936 -0.22873 -0.22567 -0.22345 -0.22230 -0.21935 -0.20935 -0.20299 -0.05394 -0.04936 -0.04299 -0.03986 -0.03461 -0.02960 -0.02506 -0.02399 0.05767 0.08684 0.08874 0.09048 0.09839 0.09867 0.10472 0.10835 0.11968 0.12693 0.13029 0.13364 0.13518 0.13723 0.13789 0.14212 0.14338 0.14442 0.14725 0.15127 0.15959 0.16120 0.16606 0.17463 0.18079 0.18472 0.19011 0.19869 0.20902 0.21355 0.21973 0.22082 0.22289 0.23283 0.23884 0.24720 0.25104 0.25434 0.25654 0.25873 0.26467 0.27109 0.27243 0.27497 0.28095 0.28783 0.29064 0.29546 0.30525 0.31284 0.31877 0.32662 0.33014 0.33480 0.33849 0.34496 0.34723 0.34933 0.35262 0.35407 0.35915 0.36223 0.36650 0.36768 0.36871 0.36970 0.37559 0.37911 0.38104 0.39273 0.39489 0.39579 0.40295 0.40403 0.40739 0.41712 0.42061 0.42124 0.42703 0.42982 0.43165 0.43293 0.43948 0.44361 0.45275 0.45605 0.46424 0.46967 0.47731 0.47952 0.48613 0.49697 0.49998 0.50398 0.51020 0.52245 0.53492 0.54681 0.55460 0.57210 0.57452 0.58144 0.59483 0.59799 0.61092 0.61598 0.61952 0.62404 0.62620 0.63171 0.63214 0.63959 0.64486 0.65031 0.65883 0.67224 0.68113 0.68596 0.70164 0.71100 0.71490 0.72056 0.72278 0.74024 0.74451 0.76543 0.79361 0.85221 0.86152 0.86495 0.89095 0.89799 0.90749 0.91093 0.92263 0.92559 0.92991 0.94459 0.95091 0.96232 0.97141 0.97634 0.98726 0.99692 1.00523 1.02487 1.04302 1.05016 1.06171 1.06733 1.08199 1.09580 1.10882 1.12017 1.13790 1.14678 1.16336 1.18190 1.19886 1.19957 1.23191 1.23537 1.26046 1.28535 1.29599 1.34035 1.35447 1.36495 1.37758 1.41294 1.42878 1.43709 1.50627 1.52753 1.53496 1.55936 1.86853 22.27840 22.31619 22.38763 22.40577 22.53529 22.55320 22.55676 22.56134 22.56636 22.56964 22.57721 22.59460 22.63547 22.64855 22.66788 22.67939 22.69097 22.69752 22.70120 22.70490 22.76032 22.77784 22.78185 22.78993 22.80012 41.62288 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 O C C C C C 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 -0.358839 -0.014325 0.381581 0.378365 0.310825 -0.360999 -0.398050 -0.336022 -0.385010 -0.382815 -0.407092 0.337863 -0.258922 -0.256219 -0.250729 -0.253997 -0.244230 -0.220985 -0.245573 -0.244042 -0.246071 -0.356136 -0.323327 -0.204944 -0.232244 -0.245809 0.264286 0.263519 0.237771 0.260744 0.273861 0.286358 0.228493 0.226350 0.224521 0.226647 0.227130 0.224234 0.228596 0.229087 0.226110 0.246184 0.267879 0.224839 0.225086 0.226048 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O C C C C C C C C C C C C C C C C C C C C C C C C C -0.358839 -0.014325 0.381581 0.378365 0.310825 -0.096713 -0.134531 -0.098250 -0.124266 -0.108953 -0.120734 0.337863 -0.030428 -0.029869 -0.026208 -0.027350 -0.017100 0.003248 -0.016976 -0.014955 -0.019962 -0.109952 -0.055448 0.019896 -0.007158 -0.019761 0.00000 1.87095157e-01 -5.78488590e-03 5.62394017e-01 2.80517223e+02 5.56536908e+00 2.68999550e+02 9.70020416e+00 1.03456189e+01 2.26343559e+02 -3.5982 -0.9853 -0.0009 -0.0006 0.0004 8.0516 12.5950 25.3075 37.6733 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3637 24.9352 37.6334 46.8965 60.1137 69.4418 77.5263 89.8348 98.2246 162.0267 181.1961 223.0466 235.9109 256.0439 267.1071 279.0790 279.9379 324.6363 371.5784 400.6069 405.8456 411.3263 416.9912 442.6880 479.8998 494.7474 528.3192 566.0770 588.7450 611.6016 615.6715 616.8433 617.8021 627.3944 644.6373 683.1986 695.2568 702.9847 708.5064 714.9984 752.1548 758.2136 772.2305 780.1463 809.1534 837.9338 854.5160 860.2577 866.2143 882.5141 896.7521 909.1716 923.8480 937.8368 944.0033 954.8211 970.7715 981.7460 985.9790 987.8012 989.5607 990.2026 991.0737 992.5185 994.2154 999.4801 1001.0947 1002.2810 1020.5783 1027.7697 1030.5383 1031.8506 1073.4755 1080.5937 1088.2829 1090.7727 1145.9194 1163.1912 1168.7828 1170.9922 1172.4735 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