Gaussian 09 GINC-KIMIK2021 CBGUSER 000146669 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 320.2109999999998 0 1 AuxInfo=1/0/N:10,13,25,20,22,24,18,21,14,15,23,6,11,9,16,12,17,19,7,8,5,2,3,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47OOOOOCCCC3CC3C3CC3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s6;s7;s1s9;s8;s9;s12;s5s11;s3s14;s11;s4s15s17;s2;s16;s18;s3s4;s21s22;s5;s6;s7;s10;s10;s10;s13;s13;s13;s14;s15;s18;s20;s20;s20;s21;s22;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3066.inp" -scrdir="/scratch/" chk=000146669.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146669 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 17 18 18 20 20 20 21 21 22 22 23 23 24 25 25 25 8 12 8 20 17 23 19 23 16 25 7 8 10 26 9 11 27 13 12 14 28 29 30 16 18 15 31 32 33 17 34 19 35 21 19 22 36 37 38 39 24 40 24 41 42 43 44 45 46 47 1.4392 1.3693 1.4314 1.4174 1.3609 1.4422 1.3605 1.4421 1.3625 1.4261 1.5595 1.5486 1.537 1.0985 1.5215 1.5268 1.0973 1.5328 1.4109 1.4083 1.0941 1.0949 1.0945 1.3906 1.3908 1.4005 1.0964 1.0964 1.0948 1.3803 1.0837 1.3776 1.0849 1.395 1.3729 1.3949 1.0864 1.094 1.0947 1.0938 1.3949 1.0867 1.3947 1.0861 1.0961 1.0961 1.086 1.0938 1.0954 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 8 8 17 19 16 7 7 7 8 8 10 6 6 6 9 9 11 1 1 1 2 2 6 7 7 12 6 6 6 28 28 29 7 7 16 1 1 9 8 8 8 31 31 32 9 9 17 12 12 19 5 5 11 3 3 14 11 11 22 4 4 15 2 2 2 37 37 38 16 16 24 18 18 24 3 3 3 4 4 42 21 21 22 5 5 5 45 45 46 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 12 20 23 23 25 8 10 26 10 26 26 9 11 27 11 27 27 2 6 13 6 13 13 12 14 14 28 29 30 29 30 30 16 18 18 9 15 15 31 32 33 32 33 33 17 34 34 19 35 35 11 21 21 14 19 19 22 36 36 15 17 17 37 38 39 38 39 39 24 40 40 24 41 41 4 42 43 42 43 43 22 44 44 45 46 47 46 47 47 115.0894 111.1598 100.9791 100.9743 117.0225 109.7599 110.2918 109.4069 112.7127 106.8827 107.6672 111.6936 111.0165 106.2859 112.8211 104.5782 110.0402 111.4995 109.6043 105.467 109.7677 108.3295 112.1224 120.7332 120.3631 118.8831 111.252 111.4914 111.3256 108.052 106.6196 107.8878 120.434 118.9683 120.5977 123.1385 115.5452 121.3133 110.5443 112.0677 112.1976 105.2525 108.6806 107.7959 118.5825 121.7273 119.6775 117.8248 121.166 120.9993 121.0722 119.2372 119.6906 125.9002 112.3594 121.7402 119.7044 121.5439 118.7485 126.0273 112.4017 121.5684 111.322 107.2357 113.4997 106.5002 110.7752 107.1046 120.0085 120.3974 119.594 120.0022 120.0029 119.9948 113.2851 108.6852 108.6807 108.69 108.6771 108.7361 119.9966 119.9999 120.0035 108.0578 112.1465 109.8767 108.3927 108.2058 110.0494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 12 12 12 8 8 20 20 20 8 8 8 23 23 17 17 17 23 23 19 19 19 25 25 16 16 16 8 8 8 10 10 10 26 26 26 7 7 7 10 10 10 26 26 26 7 7 7 8 8 8 26 26 26 6 6 11 11 27 27 6 6 9 9 27 27 1 1 1 2 2 2 6 6 6 7 7 14 14 7 7 12 12 7 7 18 18 7 7 16 16 1 1 9 9 9 9 34 34 12 12 35 35 5 5 11 11 3 3 14 14 11 11 36 36 16 16 40 40 18 18 41 41 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 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 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 8 8 8 12 12 8 8 8 20 20 20 17 17 23 23 23 19 19 23 23 23 16 16 25 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 24 24 24 24 24 24 24 24 2 6 13 9 15 1 6 13 37 38 39 14 19 4 42 43 15 17 3 42 43 11 21 45 46 47 9 11 27 9 11 27 9 11 27 1 2 13 1 2 13 1 2 13 28 29 30 28 29 30 28 29 30 12 14 12 14 12 14 16 18 16 18 16 18 31 32 33 31 32 33 31 32 33 1 15 1 15 17 34 17 34 5 21 5 21 22 36 22 36 19 35 19 35 3 19 3 19 4 17 4 17 24 40 24 40 4 15 4 15 24 41 24 41 22 44 22 44 21 44 21 44 -66.9151 54.8314 175.7176 -23.5247 157.1087 -58.3489 179.9993 57.2737 -77.69 166.186 48.1071 -179.7151 0.1573 -0.2025 120.7159 -121.1014 -179.4844 -0.0626 0.1674 -120.7484 121.0683 89.9969 -90.0118 147.0701 27.6633 -95.0702 37.184 164.0544 -76.2964 161.9509 -71.1787 48.4706 -79.7991 47.0713 166.7206 -61.704 61.0755 -178.4719 174.9398 -62.2806 58.172 56.8502 179.6297 -59.9177 176.671 -62.634 57.9022 -60.269 60.426 -179.0378 57.359 178.054 -61.4098 -7.2665 174.4023 -133.1511 48.5177 107.2723 -71.0589 117.5675 -62.4282 -116.1844 63.8199 0.1857 -179.81 -72.9403 44.1298 165.5699 167.5706 -75.3592 46.0809 46.2872 163.3574 -75.2025 -1.3523 177.9788 177.0032 -3.6657 -178.8779 -0.181 2.7603 -178.5428 -0.0115 179.9972 179.9841 -0.0072 -179.9993 -0.6512 0.005 179.3531 -178.3048 0.5611 2.3159 -178.8181 179.2287 -0.6326 0.5044 -179.3569 179.2727 -0.0999 0.4047 -178.9678 -179.9779 -0.0052 0.0136 179.9863 -0.0654 179.3857 179.8131 -0.7358 -0.0092 179.8501 -179.3755 0.4838 -0.0178 -179.9688 -179.9907 0.0584 0.0156 179.9665 -179.8437 0.1072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 96732 LenC2= 16711 LenP2D= 52605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.10D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00245 0.00315 0.00382 0.00444 0.00561 0.00833 0.01176 0.01288 0.01385 0.01397 0.01597 0.01732 0.02022 0.02062 0.02118 0.02156 0.02158 0.02174 0.02182 0.02202 0.02221 0.02245 0.02270 0.02308 0.02353 0.02407 0.02882 0.03268 0.03597 0.04488 0.05113 0.05247 0.05410 0.05502 0.05576 0.05605 0.05678 0.06244 0.06652 0.07623 0.09012 0.09880 0.10018 0.10290 0.10688 0.10748 0.11638 0.11858 0.12848 0.14751 0.15025 0.15341 0.15718 0.15896 0.15922 0.15956 0.15973 0.15995 0.16000 0.16004 0.16005 0.16015 0.16026 0.16033 0.16116 0.16199 0.16393 0.16604 0.17708 0.17811 0.19479 0.21690 0.21896 0.22175 0.23323 0.23921 0.24084 0.24338 0.24655 0.24829 0.25111 0.26115 0.26883 0.28106 0.28502 0.28754 0.29136 0.29959 0.30627 0.32530 0.33540 0.33849 0.33929 0.34026 0.34039 0.34112 0.34153 0.34235 0.34271 0.34299 0.34318 0.34366 0.34427 0.34491 0.34618 0.34715 0.35091 0.35204 0.35273 0.35355 0.35420 0.35585 0.36005 0.37240 0.38196 0.38913 0.40977 0.42069 0.42133 0.42474 0.43217 0.44018 0.44498 0.45653 0.46431 0.46724 0.47170 0.47505 0.48008 0.49289 0.49433 0.49650 0.53227 0.56598 RFO step: Lambda=-3.29465521D-07. 1 2 3 0.00192411 0.00000158 0.00000000 0.00001325 0.00001322 0.00001322 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.81927 2.67406 2.75548 2.77776 2.69595 2.80201 2.68404 2.81329 2.66245 2.76504 2.95539 2.92799 2.91560 2.09623 2.89736 2.89259 2.08922 2.89406 2.68264 2.69604 2.08707 2.08560 2.08552 2.69382 2.67257 2.68823 2.08439 2.08391 2.08268 2.63072 2.06575 2.63042 2.06303 2.67844 2.66557 2.66953 2.07280 2.09291 2.08060 2.08897 2.66969 2.06726 2.66759 2.06929 2.09333 2.07987 2.07078 2.07868 2.09295 2.09310 2.03270 2.02371 1.82469 1.82362 2.05905 1.91701 1.94671 1.89204 1.95297 1.84590 1.90551 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3.02277 -1.06402 3.02234 -1.15007 0.93601 -1.10531 1.00546 3.09155 0.93222 3.04299 -1.15411 -0.30546 2.87306 -2.47521 0.70331 1.72916 -1.37550 1.92569 -1.20045 -2.18257 0.97447 -0.10718 3.04986 -1.25415 0.82069 2.92814 2.95843 -1.24991 0.85753 0.83366 2.90851 -1.26723 0.02775 -3.12891 3.13306 -0.02360 3.12725 -0.02998 0.02177 -3.13547 0.01917 -3.12314 -3.13739 0.00349 3.12020 -0.04255 -0.00647 3.11397 3.13539 -0.01234 0.00770 -3.14003 -3.10023 -0.00532 0.05716 -3.13111 3.10017 0.00974 -0.03511 -3.12555 -3.14043 0.00076 0.00194 -3.14006 -0.00705 3.09138 -3.10949 -0.01106 0.00396 3.13936 -3.11620 0.01920 -0.00458 -3.14155 3.13741 0.00045 0.00171 3.13863 -3.13368 0.00324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000023 0.009236 0.001924 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.633473e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 17 18 18 20 20 20 21 21 22 22 23 23 24 25 25 25 8 12 8 20 17 23 19 23 16 25 7 8 10 26 9 11 27 13 12 14 28 29 30 16 18 15 31 32 33 17 34 19 35 21 19 22 36 37 38 39 24 40 24 41 42 43 44 45 46 47 1.4919 1.415 1.4581 1.4699 1.4266 1.4828 1.4203 1.4887 1.4089 1.4632 1.5639 1.5494 1.5429 1.1093 1.5332 1.5307 1.1056 1.5315 1.4196 1.4267 1.1044 1.1037 1.1036 1.4255 1.4143 1.4225 1.103 1.1028 1.1021 1.3921 1.0931 1.392 1.0917 1.4174 1.4106 1.4127 1.0969 1.1075 1.101 1.1054 1.4127 1.0939 1.4116 1.095 1.1077 1.1006 1.0958 1.1 1.1075 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 8 8 17 19 16 7 7 7 8 8 10 6 6 6 9 9 11 1 1 1 2 2 6 7 7 12 6 6 6 28 28 29 7 7 16 1 1 9 8 8 8 31 31 32 9 9 17 12 12 19 5 5 11 3 3 14 11 11 22 4 4 15 2 2 2 37 37 38 16 16 24 18 18 24 3 3 3 4 4 42 21 21 22 5 5 5 45 45 46 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 12 20 23 23 25 8 10 26 10 26 26 9 11 27 11 27 27 2 6 13 6 13 13 12 14 14 28 29 30 29 30 30 16 18 18 9 15 15 31 32 33 32 33 33 17 34 34 19 35 35 11 21 21 14 19 19 22 36 36 15 17 17 37 38 39 38 39 39 24 40 40 24 41 41 4 42 43 42 43 43 22 44 44 45 46 47 46 47 47 116.465 115.9502 104.5469 104.4859 117.9747 109.8367 111.5383 108.4058 111.8972 105.7625 109.1775 111.0339 110.5056 106.6982 112.3447 107.8363 108.1804 109.6006 109.7877 103.4019 105.6885 113.4231 114.9152 120.897 120.4344 118.6351 111.6969 110.3067 110.1605 108.6448 107.6126 108.3149 121.2555 120.9894 117.7491 122.8254 114.3688 122.801 110.089 110.2327 110.5205 107.8663 108.922 109.1537 118.477 120.2748 121.2421 116.6188 120.4017 122.9784 115.6925 123.2546 121.0529 128.0389 110.1403 121.7768 121.8966 118.3751 119.7177 127.7602 110.5108 121.6756 111.6232 105.1561 111.0213 109.3649 109.7187 109.8544 119.7188 120.825 119.4563 119.3995 120.2147 120.3849 107.7047 109.2152 109.1101 108.7319 108.8974 113.0429 120.182 119.4725 120.345 105.0326 111.4878 111.4069 109.6377 109.6641 109.5151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 12 12 12 8 8 20 20 20 8 8 8 23 23 17 17 17 23 23 19 19 19 25 25 16 16 16 8 8 8 10 10 10 26 26 26 7 7 7 10 10 10 26 26 26 7 7 7 8 8 8 26 26 26 6 6 11 11 27 27 6 6 9 9 27 27 1 1 1 2 2 2 6 6 6 7 7 14 14 7 7 12 12 7 7 18 18 7 7 16 16 1 1 9 9 9 9 34 34 12 12 35 35 5 5 11 11 3 3 14 14 11 11 36 36 16 16 40 40 18 18 41 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 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 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 8 8 8 12 12 8 8 8 20 20 20 17 17 23 23 23 19 19 23 23 23 16 16 25 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 24 24 24 24 24 24 24 2 6 13 9 15 1 6 13 37 38 39 14 19 4 42 43 15 17 3 42 43 11 21 45 46 47 9 11 27 9 11 27 9 11 27 1 2 13 1 2 13 1 2 13 28 29 30 28 29 30 28 29 30 12 14 12 14 12 14 16 18 16 18 16 18 31 32 33 31 32 33 31 32 33 1 15 1 15 17 34 17 34 5 21 5 21 22 36 22 36 19 35 19 35 3 19 3 19 4 17 4 17 24 40 24 40 4 15 4 15 24 41 24 41 22 44 22 44 21 44 21 -69.158 46.5108 169.6017 -16.6198 164.1578 -60.2861 -178.5337 54.7 -71.6641 169.8522 51.0981 -172.2864 10.1185 -15.7978 102.1235 -133.8588 173.1864 -9.4636 15.5735 -102.6593 133.7715 178.2588 -1.7463 -178.856 62.4785 -60.2011 46.5461 171.9046 -70.7099 171.1994 -63.4421 53.9434 -68.5666 56.7919 174.1774 -61.7273 56.3953 -177.7497 173.827 -68.0504 57.8046 55.0551 173.1777 -60.9673 173.1523 -65.9093 53.6151 -63.3558 57.5826 177.107 53.373 174.3114 -66.1642 -17.4989 164.6362 -141.8206 40.3145 99.0601 -78.8049 110.4272 -68.6618 -124.9592 55.9518 -6.0415 174.8695 -71.7851 47.0935 167.8457 169.5919 -71.5296 49.2226 47.8453 166.7238 -72.5239 1.5829 -179.2598 179.4855 -1.3572 179.161 -1.7269 1.2484 -179.6396 1.104 -178.891 -179.7785 0.2265 178.7411 -2.4499 -0.3789 178.4301 179.6705 -0.6908 0.4478 -179.9135 -177.6479 -0.3041 3.249 -179.4072 177.6363 0.5529 -1.9922 -179.0756 -179.9107 0.0673 0.084 -179.9381 -0.3989 177.1395 -178.1709 -0.6325 0.2167 179.8671 -178.5767 1.0737 -0.2545 -179.9886 179.7672 0.0331 0.1081 179.8399 -179.5417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2109999999998 AuxInfo=1/0/N:10,13,25,20,22,24,18,21,14,15,23,6,11,9,16,12,17,19,7,8,5,2,3,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47OOOOOCCCC3CC3C3CC3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s6;s7;s1s9;s8;s9;s12;s5s11;s3s14;s11;s4s15s17;s2;s16;s18;s3s4;s21s22;s5;s6;s7;s10;s10;s10;s13;s13;s13;s14;s15;s18;s20;s20;s20;s21;s22;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372845 0.000000 5.466115 6.341825 0.000000 4.780557 6.157766 2.409151 0.000000 5.764212 4.988247 6.071281 7.578243 0.000000 2.442345 2.438547 6.232775 6.427275 3.958839 0.000000 2.941540 2.934189 4.981489 5.649578 2.871117 1.559478 0.000000 1.439218 1.431431 6.289781 5.980160 5.109249 1.548584 2.542243 0.000000 2.444944 3.157723 3.688575 4.129033 3.923163 2.549741 1.521526 2.799652 0.000000 3.816858 2.990803 7.491836 7.874634 3.821569 1.537042 2.541068 2.568790 3.873183 0.000000 4.204957 4.415798 5.303547 6.364288 2.397112 2.543762 1.526751 3.881929 2.539286 3.123108 0.000000 1.369315 2.913890 4.103401 3.672561 5.235282 2.833855 2.549435 2.370166 1.410857 4.306062 3.717632 0.000000 2.365899 2.403853 7.705977 7.123754 6.345116 2.556444 3.921162 1.532809 4.273793 3.049197 5.079616 3.643120 0.000000 3.704449 4.330912 2.441398 3.572817 4.025036 3.869923 2.542570 4.180454 1.408317 5.064473 3.029077 2.427622 5.667496 0.000000 2.343179 3.999090 3.568979 2.439961 6.344741 4.226389 3.843788 3.606236 2.450690 5.703274 4.867759 1.400533 4.690039 2.820297 0.000000 5.436608 5.207299 5.835907 7.271368 1.362500 3.599881 2.532951 4.949850 3.584447 3.706268 1.390648 4.894778 6.144475 3.739651 6.002484 0.000000 4.118001 5.076740 1.360926 2.271500 5.364056 4.939602 3.798385 4.940551 2.397640 6.256842 4.336100 2.750903 6.347980 1.380318 2.400602 5.081615 0.000000 4.456290 5.262085 5.580273 6.463631 3.665930 3.094431 2.514362 4.397869 3.119023 3.837508 1.390774 4.025845 5.401121 3.574431 5.030614 2.416003 4.655302 0.000000 3.599663 4.945990 2.271270 1.360526 6.363781 5.080109 4.298675 4.716681 2.777243 6.519607 5.085274 2.379128 5.948160 2.405024 1.377559 6.045638 1.372939 5.267072 0.000000 2.790403 1.417425 6.817620 6.207916 6.317467 3.716059 4.232892 2.350079 4.103062 4.294638 5.745310 3.460091 2.768758 5.162737 4.154517 6.576360 5.604777 6.508275 5.185253 0.000000 6.613081 6.562742 6.562031 8.162932 2.378928 4.756324 3.813558 6.190726 4.753890 4.770199 2.408710 6.048867 7.294987 4.738213 7.078045 1.395042 5.982167 2.789587 7.016161 7.939170 0.000000 5.833943 6.606239 6.335815 7.452517 4.152294 4.386233 3.801247 5.758919 4.413591 4.872835 2.408878 5.370076 6.680882 4.608969 6.275071 2.789878 5.624580 1.394915 6.357631 7.882801 2.415826 0.000000 5.754512 6.886894 1.442194 1.442131 7.388552 7.005253 5.952533 6.801235 4.505891 8.374063 6.435957 4.484291 8.092095 3.521161 3.518448 7.124491 2.163249 6.588666 2.162823 7.106424 7.885008 7.404481 0.000000 6.780241 7.164642 6.790031 8.244309 3.654068 5.075636 4.308148 6.531194 5.090747 5.268580 2.781479 6.247279 7.526980 5.106906 7.195324 2.416260 6.220468 2.415911 7.152800 8.513200 1.394895 1.394709 8.013074 0.000000 6.157157 5.375339 5.344585 7.100575 1.426077 4.812144 3.468114 5.705980 4.039575 4.930732 3.236565 5.382926 7.089299 3.707300 6.267106 2.378171 4.881511 4.468922 6.023577 6.551711 3.215927 4.965602 6.708425 4.454627 0.000000 2.628569 3.358922 6.493293 6.574351 4.570446 1.098547 2.185693 2.143132 2.956045 2.143407 2.684072 3.090321 2.757216 4.231470 4.379998 3.901385 5.210983 2.700463 5.269191 4.485697 4.835019 3.930600 7.200294 4.846789 5.497671 0.000000 3.499662 2.709478 5.196905 6.021088 2.386545 2.143789 1.097314 2.867361 2.087968 2.633523 2.164085 3.115645 4.257043 2.839842 4.341699 2.612624 4.106937 3.418998 4.705064 4.025464 4.004943 4.571972 6.232002 4.803972 2.842830 3.047963 0.000000 4.124957 3.390571 8.383943 8.548574 4.878431 2.186048 3.504340 2.836271 4.707063 1.094141 4.073850 4.892218 2.721138 5.986427 6.253025 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2109999999998 AuxInfo=1/0/N:10,13,25,20,22,24,18,21,14,15,23,6,11,9,16,12,17,19,7,8,5,2,3,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47OOOOOCCCC3CC3C3CC3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s6;s7;s1s9;s8;s9;s12;s5s11;s3s14;s11;s4s15s17;s2;s16;s18;s3s4;s21s22;s5;s6;s7;s10;s10;s10;s13;s13;s13;s14;s15;s18;s20;s20;s20;s21;s22;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.410689 0.000000 5.589098 6.590593 0.000000 4.906331 6.430406 2.399477 0.000000 5.693653 4.586926 6.455756 7.820320 0.000000 2.488287 2.397651 6.326930 6.527024 3.824433 0.000000 2.976853 2.823412 5.099477 5.752717 2.830910 1.563923 0.000000 1.491893 1.458136 6.492927 6.190143 4.917553 1.549426 2.547773 0.000000 2.489068 3.205674 3.789727 4.220940 3.994795 2.553011 1.533215 2.876249 0.000000 3.864226 2.977184 7.644747 8.018694 3.621836 1.542867 2.568652 2.562077 3.918231 0.000000 4.311185 4.280941 5.373161 6.473126 2.399696 2.542839 1.530692 3.900351 2.545237 3.063609 0.000000 1.415050 3.012331 4.182338 3.759877 5.246434 2.862700 2.569294 2.471789 1.419590 4.364574 3.780012 0.000000 2.372823 2.499390 7.855044 7.273323 6.161552 2.597195 3.950202 1.531471 4.322348 3.087488 5.130728 3.697885 0.000000 3.768127 4.452825 2.533943 3.646080 4.249009 3.878598 2.569481 4.292582 1.426680 5.125920 2.985799 2.447820 5.742481 0.000000 2.384774 4.163894 3.646618 2.525120 6.436791 4.271296 3.895168 3.728913 2.495361 5.781524 4.964530 1.422547 4.748619 2.874625 0.000000 5.536928 5.004617 6.096670 7.509594 1.408908 3.580338 2.576700 4.928993 3.690153 3.585183 1.425506 5.008466 6.141350 3.875421 6.176726 0.000000 4.184048 5.254842 1.426636 2.326154 5.601662 4.958173 3.834082 5.074942 2.422267 6.328435 4.332142 2.770979 6.430964 1.392117 2.447299 5.246405 0.000000 4.704384 5.270077 5.459549 6.507208 3.690336 3.193871 2.563669 4.553239 3.103431 3.842799 1.414266 4.147420 5.604341 3.378184 5.158862 2.430957 4.510294 0.000000 3.651767 5.140198 2.326104 1.420335 6.547482 5.114292 4.348724 4.852648 2.815726 6.600336 5.145996 2.394911 6.020757 2.448640 1.391960 6.235176 1.410559 5.270543 0.000000 2.941131 1.469928 7.134445 6.593337 5.885121 3.777059 4.185021 2.482473 4.219139 4.342185 5.685901 3.657923 2.986643 5.347483 4.433575 6.406554 5.867790 6.638167 5.485120 0.000000 6.774555 6.392200 6.804332 8.425789 2.486775 4.768012 3.882171 6.210067 4.873181 4.645695 2.474963 6.204435 7.332902 4.850873 7.297861 1.417371 6.140227 2.815362 7.230513 7.810038 0.000000 6.105882 6.601144 6.237882 7.539909 4.232438 4.481354 3.873328 5.911638 4.442308 4.846806 2.471243 5.526623 6.883014 4.462371 6.451963 2.825108 5.521266 1.412655 6.411352 7.999654 2.448211 0.000000 5.942095 7.273970 1.482760 1.488727 7.799019 7.149910 6.123916 7.085260 4.666455 8.578193 6.550130 4.633310 8.304096 3.666031 3.665408 7.420522 2.301415 6.515092 2.300328 7.608495 8.158322 7.339878 0.000000 7.009738 7.075456 6.866477 8.436429 3.760114 5.129665 4.383580 6.619978 5.173540 5.181883 2.853050 6.416195 7.649732 5.094098 7.411875 2.447467 6.257014 2.438466 7.303854 8.508660 1.412738 1.411626 8.119804 0.000000 7.119491 5.806318 7.474953 9.034680 1.463196 5.218629 4.292562 6.280233 5.402047 4.779594 3.741693 6.666746 7.460753 5.492406 7.812357 2.461706 6.790884 4.891948 7.828750 7.013597 2.874733 5.126641 8.883553 4.287110 0.000000 2.635040 3.335680 6.421060 6.521435 4.533877 1.109279 2.184463 2.136591 2.851063 2.176088 2.741302 3.017122 2.803450 4.096515 4.302064 3.963900 5.068794 2.860991 5.150528 4.589389 4.942292 4.102899 7.144825 4.993173 5.930636 0.000000 3.476276 2.518202 5.408191 6.158527 2.292308 2.159104 1.105566 2.832196 2.147421 2.717487 2.149724 3.124002 4.256375 2.974838 4.390544 2.623389 4.227556 3.448158 4.796692 3.834165 4.038212 4.620218 6.504229 4.848234 3.670724 3.070493 0.000000 4.188407 3.476518 8.515981 8.685509 4.682844 2.204567 3.537063 2.862274 4.747973 1.104428 4.019260 4.957382 2.799216 6.033194 6.329437 4.588785 7.159382 4.570489 7.283962 4.655996 5.525216 5.507491 9.351275 5.925036 5.762258 2.495941 3.767924 0.000000 4.199649 2.636649 7.859581 8.276224 3.387818 2.186408 2.865052 2.794888 4.209269 1.103653 3.534620 4.677677 3.394324 5.365623 6.076846 3.780269 6.574071 4.579700 6.872566 3.917329 4.941733 5.579349 8.837114 5.726437 4.401634 3.093972 2.565080 1.793650 0.000000 4.666397 3.929014 7.768279 8.418158 3.183325 2.184508 2.763759 3.517162 4.233380 1.103608 2.660984 4.940131 4.114882 5.247126 6.347786 2.924977 6.541483 3.353442 7.003789 5.347183 3.766792 4.109792 8.811112 4.279896 4.232685 2.554783 2.975968 1.781941 1.789270 0.000000 2.707307 3.433605 8.059235 7.461888 6.534246 2.768242 4.219542 2.173125 4.578745 3.286045 5.177207 3.967682 1.103012 5.970989 4.971664 6.284737 6.643309 5.378806 6.225936 4.043584 7.343962 6.576660 8.465951 7.465018 7.865592 2.529840 4.755563 2.821937 3.891410 4.151940 0.000000 2.496713 2.862872 8.055168 7.165598 7.014959 3.529555 4.711530 2.174762 4.801390 4.144411 6.006580 3.899071 1.102756 6.169597 4.683412 7.056200 6.659145 6.472002 6.036794 2.797548 8.293240 7.795295 8.335530 8.612380 8.317807 3.722439 4.962977 3.878898 4.329479 5.189695 1.782990 0.000000 3.350253 2.699781 8.669995 8.235410 6.148350 2.962529 4.363184 2.177927 5.017978 2.882434 5.460009 4.590453 1.102107 6.437552 5.723144 6.273502 7.250416 6.062527 6.951298 3.177910 7.445303 7.263821 9.218612 7.877350 7.322773 3.340470 4.484104 2.385952 2.992442 3.937861 1.794350 1.796728 0.000000 4.671101 5.019870 2.845051 4.495863 3.684184 4.270061 2.780445 4.955563 2.191550 5.290698 2.703990 3.444070 6.432012 1.093146 3.967733 3.257635 2.170605 3.160832 3.442821 6.035369 4.075374 4.000839 4.208485 4.392078 4.780134 4.529874 3.047222 6.281322 5.490387 5.206800 6.650748 6.973200 7.014160 0.000000 2.582385 4.528769 4.512149 2.863671 7.379855 4.859367 4.757114 4.041311 3.476684 6.342282 5.902760 2.187990 4.763322 3.966105 1.091709 7.150655 3.451693 6.054119 2.187168 4.513002 8.292134 7.359110 4.234367 8.378452 8.768083 4.831591 5.235423 6.745606 6.638639 7.016582 4.968042 4.462555 5.787807 5.059246 0.000000 4.142755 5.195040 5.236940 5.936421 4.559872 3.108854 2.746122 4.257087 2.890405 4.063821 2.162813 3.624227 5.205429 3.294170 4.517885 3.422467 4.205920 1.096880 4.727756 6.462831 3.912042 2.176008 6.088354 3.432423 5.857421 2.493611 3.799935 4.646022 4.901392 3.808529 4.859333 5.983108 5.823607 3.400956 5.322526 0.000000 3.508922 2.141753 8.178624 7.521410 6.585091 4.226284 4.939268 2.874122 5.123058 4.551541 6.391472 4.491448 2.795152 6.339640 5.272990 7.103122 6.881052 7.296096 6.427630 1.107519 8.478153 8.638363 8.604631 9.158470 7.671927 4.965655 4.637935 4.615566 4.121640 5.624419 3.881768 2.449048 2.739331 7.025010 5.211509 7.093234 0.000000 3.834945 2.054061 7.246235 6.881880 5.817664 4.440862 4.567220 3.366241 4.625398 4.872535 6.020286 4.272970 4.017479 5.571151 4.977879 6.546887 6.091996 7.115351 5.839149 1.101007 7.960758 8.435122 7.793043 8.800569 6.792358 5.368493 3.972222 5.312341 4.245746 5.795376 5.082836 3.884789 4.071360 6.152563 5.147533 7.066488 1.802073 0.000000 2.565742 2.132704 6.634470 5.784686 6.458020 4.118942 4.431277 2.712422 4.081526 4.988890 5.961220 3.216976 3.227816 5.126339 3.686942 6.838435 5.398907 6.770104 4.791743 1.105434 8.230686 8.170885 6.919863 8.812764 7.668111 4.759915 4.258917 5.302822 4.741719 5.971231 4.159030 2.790180 3.725030 5.959449 3.595616 6.447194 1.809624 1.805803 0.000000 7.712485 7.094412 7.549574 9.297150 2.760862 5.651919 4.764676 7.061094 5.792841 5.346037 3.468433 7.148850 8.175475 5.704997 8.242911 2.189680 6.982225 3.909272 8.131263 8.484482 1.093947 3.434919 8.956341 2.170839 2.550339 5.921181 4.729534 6.215189 5.488877 4.434430 8.246772 9.144279 8.190266 4.845302 9.250900 5.005923 9.140534 8.529225 8.981229 0.000000 6.637518 7.415308 6.615831 7.821534 5.327141 5.210850 4.742964 6.580866 5.131181 5.647627 3.458178 6.071493 7.439899 5.101760 6.866800 3.920099 5.985368 2.179813 6.792811 8.780569 3.442439 1.095022 7.587412 2.180705 6.199291 4.639306 5.586283 6.181602 6.475841 4.941474 6.996044 8.320707 7.887087 4.725596 7.713081 2.507540 9.391474 9.291099 8.871565 4.340599 0.000000 6.413196 7.959897 2.122928 2.121933 8.324795 7.556728 6.591732 7.597125 5.168098 9.002015 6.853120 5.140007 8.748838 4.181373 4.183006 7.774377 2.910802 6.587680 2.909107 8.379513 8.377563 7.283461 1.107740 8.152106 9.426083 7.396659 7.110898 9.730683 9.376547 9.166354 8.777260 8.814687 9.703728 4.661711 4.694462 6.080817 9.336035 8.658183 7.682194 9.211924 7.371566 0.000000 6.751539 7.910763 2.116245 2.118731 8.427037 8.016256 6.937686 7.874459 5.500611 9.413790 7.404900 5.463703 9.111456 4.461525 4.454238 8.171509 3.134445 7.474751 3.130295 8.119495 8.917328 8.280355 1.100619 8.965789 9.420378 8.099693 7.190591 10.218122 9.581646 9.669161 9.355006 9.082249 10.000097 4.918415 4.933212 7.115158 9.137741 8.186443 7.411897 9.643742 8.567444 1.841980 0.000000 8.076005 8.159172 7.649037 9.315308 4.653067 6.186553 5.479372 7.691079 6.236485 6.155203 3.948846 7.472546 8.673701 6.068396 8.421732 3.438104 7.163797 3.435910 8.247257 9.597208 2.172551 2.180934 8.895419 1.095812 4.933301 5.997711 5.922081 6.835120 6.700809 5.192039 8.437866 9.651841 8.875601 5.311802 9.388438 4.343587 10.233551 9.878362 9.908353 2.489843 2.519108 8.849211 9.723486 0.000000 7.270568 5.662180 7.807305 9.259660 2.045931 5.529630 4.664804 6.374591 5.723213 5.046692 4.444803 6.885123 7.533487 5.872745 8.009549 3.335445 7.112845 5.717675 8.074001 6.717089 3.947212 6.108434 9.181381 5.354951 1.099991 6.382089 3.828840 6.007768 4.440363 4.693936 8.075284 8.314152 7.318915 5.257694 8.916943 6.605039 7.353040 6.344415 7.441066 3.644327 7.195048 9.828290 9.636191 6.030500 0.000000 7.660032 6.336353 8.383519 9.909248 2.134201 5.525411 4.834641 6.697251 6.099024 4.823927 4.128650 7.336309 7.729797 6.306498 8.559482 2.797328 7.649638 5.137732 8.658755 7.599316 2.868269 5.191419 9.784433 4.218480 1.107540 6.156866 4.329075 5.685284 4.508662 4.115206 8.053203 8.662283 7.488309 5.609780 9.490719 6.147806 8.145063 7.450299 8.320345 2.343163 6.220475 10.264837 10.378450 4.728577 1.804297 0.000000 7.697880 6.579228 7.233402 9.023253 2.133265 5.937102 4.814729 7.020633 5.719462 5.681746 4.099813 7.064305 8.290150 5.530913 8.090439 2.780093 6.747598 5.103441 7.915987 7.763687 2.858909 5.162519 8.691216 4.201170 1.107620 6.569860 4.277721 6.696305 5.391049 5.093204 8.661327 9.123233 8.246865 4.662226 9.102909 6.102430 8.507646 7.512059 8.323659 2.354054 6.188375 9.200114 9.171862 4.716600 1.804656 1.809160 0.000000 0.2534932 0.1854296 0.1300103 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= 287 287 287 287 287 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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= 18915 NPrTT= 96732 LenC2= 16513 LenP2D= 51617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.68D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 286 286 286 286 287 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1149.50703401985 -1149.63235501813 -0.125320998278 -1149.85995787881 -0.227602860685 -1149.86616996832 -0.006212089510 -1149.88785422070 -0.021684252381 -1149.88955255176 -0.001698331059 -1149.88965521853 -0.000102666772 -1149.88967053182 -0.000015313289 -1149.88981661243 -0.000146080606 -1149.88982320108 -0.000006588651 -1149.88982106810 0.000002132984 -1149.88982382634 -0.000002758246 -1149.88982385435 -0.000000028012 -1149.88982385564 -0.000000001292 -1149.88982385580 -0.000000000154 -1149.88982385582 -0.000000000021 -1149.88982386 16 1.146330774528e+03 -7.335419099109e+03 2.714099049693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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. 2.13971947e-01 1.61576793e-01 6.95106757e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009067151 -0.018373231 -0.015316700 -0.015450277 0.023807841 0.008055050 0.004736018 0.024929262 0.007968702 0.022147936 0.007980594 -0.004188376 -0.015541931 -0.022601466 0.023379261 -0.002122178 0.002709748 0.013247184 0.004177906 -0.004396993 0.001549237 -0.029404229 -0.026775679 -0.014093322 -0.006053845 -0.003888918 -0.003222047 0.001113280 -0.001999086 -0.000842817 0.028427249 -0.021867398 0.007048599 0.001440149 0.024705022 0.004206948 0.001665446 -0.001331869 -0.014741744 -0.003908751 -0.000294862 -0.000493028 0.009510693 -0.006336115 -0.004049916 -0.006547879 0.011147181 -0.018431776 -0.045082518 -0.022137206 0.006854740 -0.003732015 0.003937734 -0.012301821 -0.011632898 -0.044247879 -0.013701879 0.021323878 -0.012902016 0.024391967 -0.011535785 0.008233066 0.002127648 0.001332580 0.001687596 -0.013535192 0.045222813 0.057281740 0.006831985 -0.008807066 0.006275626 -0.002230574 0.006603693 0.007579967 0.015165763 0.003525063 0.000863561 -0.005840409 -0.006831331 -0.002115460 0.005525863 -0.000531887 -0.006336992 -0.002936735 0.001824617 -0.000327446 0.005452074 -0.003980908 0.005632176 -0.000874065 -0.004193268 0.000958198 -0.004254600 0.005108108 0.000837842 0.001118717 -0.003902062 -0.000118491 0.003656187 -0.005823377 0.002734602 0.000976634 0.002748099 -0.004347659 -0.002053893 0.006225789 -0.003382523 -0.001434429 0.001744245 -0.008691995 -0.003762661 -0.000458972 0.002344343 0.006331877 0.004070749 0.001725105 -0.006948237 -0.003075253 0.000629418 0.005919568 -0.000356974 0.001796800 -0.006430116 -0.000112961 0.004367533 -0.005981272 0.003872617 -0.000109476 0.006271975 -0.005094341 0.003948779 -0.001865435 -0.003124687 -0.000611329 0.005537441 0.000870578 0.007569184 -0.003299227 0.010546736 -0.000488826 0.001212851 0.057281740 0.012675039 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1149.93305913442 -1149.93324888779 -0.000189753373 -1149.93323949517 0.000009392625 -1149.93325252388 -0.000013028717 -1149.93356730269 -0.000314778808 -1149.93357161837 -0.000004315677 -1149.93357009214 0.000001526227 -1149.93357201234 -0.000001920197 -1149.93357206348 -0.000000051140 -1149.93357206440 -0.000000000919 -1149.93357206447 -0.000000000071 -1149.93357206462 -0.000000000148 -1149.93357206453 0.000000000088 -1149.93357206 13 1.144423792541e+03 -7.227656687612e+03 2.661860757830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.800953 -18.798068 -18.791597 -18.777748 -18.764164 -10.008180 -10.003640 -9.961687 -9.959648 -9.953675 -9.953643 -9.951626 -9.931718 -9.909457 -9.907007 -9.906269 -9.905833 -9.904881 -9.903651 -9.902525 -9.901784 -9.900255 -9.897992 -9.888620 -9.874577 -1.016446 -0.973888 -0.966783 -0.932526 -0.916334 -0.783444 -0.773385 -0.742440 -0.707852 -0.683613 -0.678316 -0.673500 -0.656032 -0.633047 -0.627199 -0.618708 -0.594608 -0.567891 -0.554482 -0.549085 -0.536859 -0.521285 -0.499250 -0.477147 -0.474663 -0.458680 -0.455014 -0.443188 -0.434631 -0.424344 -0.413289 -0.412698 -0.407854 -0.404271 -0.395118 -0.390733 -0.388880 -0.385199 -0.374301 -0.365165 -0.361155 -0.359047 -0.350663 -0.348299 -0.342733 -0.340020 -0.328258 -0.327185 -0.321298 -0.318421 -0.314414 -0.307854 -0.305148 -0.295647 -0.290299 -0.289286 -0.282414 -0.275565 -0.268332 -0.249831 -0.235331 -0.219887 -0.214568 -0.201280 -0.190608 -0.164010 -0.038374 -0.028799 -0.024076 -0.008612 0.036862 0.040806 0.057123 0.061350 0.069441 0.082368 0.085694 0.089824 0.099385 0.099838 0.108402 0.111211 0.113803 0.116381 0.128702 0.131140 0.135832 0.140339 0.142063 0.146710 0.151974 0.155306 0.162760 0.165143 0.166013 0.169037 0.169920 0.171097 0.181822 0.182464 0.185917 0.191637 0.195528 0.197976 0.199984 0.206005 0.215974 0.223704 0.231696 0.233369 0.234698 0.240030 0.242088 0.248378 0.254707 0.255664 0.266645 0.266924 0.277481 0.280968 0.282828 0.286068 0.291261 0.299594 0.300216 0.308445 0.312220 0.317418 0.321858 0.327491 0.340284 0.341934 0.349531 0.352533 0.356673 0.361705 0.371345 0.373265 0.381379 0.384675 0.387576 0.393560 0.401063 0.403030 0.415139 0.415866 0.419753 0.422595 0.434375 0.436987 0.441599 0.450581 0.454086 0.457149 0.468290 0.475042 0.486915 0.494530 0.499086 0.513148 0.523184 0.524732 0.530980 0.554007 0.563423 0.575485 0.590396 0.593858 0.609273 0.611835 0.617459 0.625418 0.632202 0.634843 0.659525 0.668522 0.687728 0.712043 0.736182 0.745716 0.765914 0.769579 0.778822 0.789402 0.796010 0.808621 0.817322 0.823932 0.844442 0.851620 0.855362 0.859707 0.875458 0.890249 0.909419 0.923791 0.933038 0.941637 0.948878 0.953327 0.965274 0.975653 0.990816 1.003217 1.011402 1.018163 1.045138 1.047675 1.051209 1.062950 1.068898 1.078379 1.088930 1.091499 1.095428 1.101686 1.113604 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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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 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0.000016472 -0.000012237 -0.000002795 -0.000008397 0.000008275 0.000000405 -0.000004161 -0.000002171 -0.000003074 0.000008116 0.000005891 0.000007610 0.000005424 -0.000007553 -0.000013706 0.000000799 -0.000008153 -0.000003295 -0.000001254 -0.000003736 0.000000671 -0.000007242 0.000004483 0.000046877 -0.000013353 0.000000574 0.000003898 0.000019998 0.000034055 0.000000622 -0.000023947 -0.000013102 -0.000008163 -0.000006598 0.000002787 -0.000000744 0.000010597 -0.000015957 0.000012781 -0.000010537 -0.000028112 -0.000043629 0.000015548 -0.000029229 -0.000032033 320.2109999999998 AuxInfo=1/0/N:10,13,25,20,22,24,18,21,14,15,23,6,11,9,16,12,17,19,7,8,5,2,3,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47OOOOOCCCC3CC3C3CC3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s6;s7;s1s9;s8;s9;s12;s5s11;s3s14;s11;s4s15s17;s2;s16;s18;s3s4;s21s22;s5;s6;s7;s10;s10;s10;s13;s13;s13;s14;s15;s18;s20;s20;s20;s21;s22;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000146669 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H22O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.2109999999998 0 1 AuxInfo=1/0/N:10,13,25,20,22,24,18,21,14,15,23,6,11,9,16,12,17,19,7,8,5,2,3,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47OOOOOCCCC3CC3C3CC3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s6;s7;s1s9;s8;s9;s12;s5s11;s3s14;s11;s4s15s17;s2;s16;s18;s3s4;s21s22;s5;s6;s7;s10;s10;s10;s13;s13;s13;s14;s15;s18;s20;s20;s20;s21;s22;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30075.inp" -scrdir="/scratch/" chk=000146669-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146669 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000320 0.000080 0.113031 0.025227 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.022327e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2271.4385491315 294 688 294 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2109999999998 AuxInfo=1/0/N:10,13,25,20,22,24,18,21,14,15,23,6,11,9,16,12,17,19,7,8,5,2,3,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47OOOOOCCCC3CC3C3CC3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s6;s7;s1s9;s8;s9;s12;s5s11;s3s14;s11;s4s15s17;s2;s16;s18;s3s4;s21s22;s5;s6;s7;s10;s10;s10;s13;s13;s13;s14;s15;s18;s20;s20;s20;s21;s22;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.410688 0.000000 5.589098 6.590592 0.000000 4.906331 6.430405 2.399477 0.000000 5.693653 4.586926 6.455756 7.820319 0.000000 2.488286 2.397650 6.326930 6.527023 3.824433 0.000000 2.976853 2.823412 5.099477 5.752716 2.830911 1.563923 0.000000 1.491893 1.458136 6.492927 6.190143 4.917553 1.549426 2.547773 0.000000 2.489068 3.205674 3.789727 4.220940 3.994795 2.553011 1.533215 2.876249 0.000000 3.864226 2.977184 7.644747 8.018694 3.621837 1.542867 2.568652 2.562077 3.918231 0.000000 4.311185 4.280941 5.373160 6.473125 2.399697 2.542839 1.530693 3.900352 2.545237 3.063609 0.000000 1.415050 3.012331 4.182338 3.759877 5.246434 2.862700 2.569294 2.471790 1.419591 4.364574 3.780013 0.000000 2.372823 2.499390 7.855043 7.273322 6.161552 2.597194 3.950202 1.531471 4.322348 3.087488 5.130728 3.697885 0.000000 3.768127 4.452825 2.533943 3.646079 4.249009 3.878598 2.569481 4.292582 1.426680 5.125920 2.985799 2.447820 5.742481 0.000000 2.384774 4.163893 3.646618 2.525120 6.436791 4.271296 3.895168 3.728913 2.495362 5.781524 4.964530 1.422547 4.748618 2.874626 0.000000 5.536927 5.004617 6.096669 7.509593 1.408908 3.580338 2.576700 4.928993 3.690153 3.585183 1.425505 5.008466 6.141350 3.875421 6.176725 0.000000 4.184048 5.254842 1.426635 2.326154 5.601663 4.958173 3.834082 5.074942 2.422267 6.328435 4.332142 2.770979 6.430964 1.392117 2.447300 5.246405 0.000000 4.704384 5.270077 5.459549 6.507208 3.690337 3.193872 2.563669 4.553239 3.103432 3.842799 1.414266 4.147420 5.604341 3.378185 5.158862 2.430958 4.510295 0.000000 3.651767 5.140198 2.326103 1.420335 6.547482 5.114292 4.348724 4.852648 2.815726 6.600336 5.145996 2.394911 6.020756 2.448641 1.391960 6.235176 1.410559 5.270543 0.000000 2.941131 1.469928 7.134445 6.593337 5.885121 3.777058 4.185021 2.482472 4.219139 4.342184 5.685901 3.657923 2.986642 5.347483 4.433575 6.406553 5.867790 6.638168 5.485120 0.000000 6.774554 6.392200 6.804332 8.425788 2.486775 4.768012 3.882171 6.210067 4.873180 4.645695 2.474963 6.204435 7.332902 4.850873 7.297861 1.417371 6.140227 2.815362 7.230513 7.810038 0.000000 6.105883 6.601145 6.237882 7.539909 4.232438 4.481355 3.873329 5.911638 4.442308 4.846806 2.471243 5.526623 6.883014 4.462371 6.451963 2.825108 5.521266 1.412655 6.411352 7.999654 2.448210 0.000000 5.942095 7.273970 1.482761 1.488727 7.799020 7.149910 6.123917 7.085260 4.666455 8.578193 6.550130 4.633310 8.304096 3.666031 3.665408 7.420522 2.301415 6.515092 2.300328 7.608496 8.158322 7.339879 0.000000 7.009738 7.075457 6.866477 8.436429 3.760115 5.129666 4.383581 6.619979 5.173541 5.181883 2.853051 6.416196 7.649732 5.094098 7.411876 2.447468 6.257014 2.438466 7.303855 8.508660 1.412739 1.411625 8.119805 0.000000 7.119491 5.806318 7.474954 9.034680 1.463197 5.218630 4.292563 6.280233 5.402047 4.779594 3.741693 6.666747 7.460753 5.492406 7.812358 2.461706 6.790884 4.891949 7.828751 7.013597 2.874733 5.126641 8.883554 4.287111 0.000000 2.635040 3.335681 6.421059 6.521435 4.533878 1.109280 2.184464 2.136591 2.851064 2.176088 2.741302 3.017122 2.803450 4.096515 4.302064 3.963900 5.068794 2.860991 5.150528 4.589389 4.942292 4.102900 7.144825 4.993174 5.930637 0.000000 3.476276 2.518201 5.408190 6.158527 2.292308 2.159105 1.105566 2.832197 2.147421 2.717488 2.149724 3.124002 4.256375 2.974838 4.390544 2.623388 4.227556 3.448159 4.796692 3.834165 4.038212 4.620219 6.504230 4.848234 3.670724 3.070494 0.000000 4.188407 3.476518 8.515981 8.685509 4.682845 2.204567 3.537064 2.862273 4.747973 1.104428 4.019260 4.957382 2.799216 6.033194 6.329437 4.588785 7.159383 4.570489 7.283962 4.655996 5.525217 5.507491 9.351275 5.925037 5.762258 2.495942 3.767925 0.000000 4.199649 2.636649 7.859580 8.276223 3.387818 2.186407 2.865051 2.794887 4.209268 1.103652 3.534619 4.677676 3.394324 5.365623 6.076846 3.780269 6.574071 4.579699 6.872566 3.917328 4.941733 5.579349 8.837114 5.726437 4.401634 3.093972 2.565079 1.793650 0.000000 4.666397 3.929014 7.768279 8.418157 3.183325 2.184509 2.763760 3.517162 4.233380 1.103608 2.660984 4.940132 4.114883 5.247126 6.347786 2.924976 6.541483 3.353441 7.003789 5.347183 3.766792 4.109792 8.811112 4.279896 4.232685 2.554784 2.975969 1.781941 1.789270 0.000000 2.707307 3.433606 8.059234 7.461888 6.534247 2.768242 4.219542 2.173125 4.578745 3.286045 5.177208 3.967682 1.103013 5.970990 4.971664 6.284737 6.643310 5.378806 6.225936 4.043583 7.343962 6.576660 8.465952 7.465018 7.865592 2.529840 4.755564 2.821937 3.891410 4.151940 0.000000 2.496713 2.862873 8.055168 7.165598 7.014960 3.529555 4.711530 2.174762 4.801390 4.144411 6.006580 3.899071 1.102755 6.169597 4.683413 7.056200 6.659146 6.472001 6.036795 2.797548 8.293240 7.795295 8.335531 8.612380 8.317808 3.722439 4.962978 3.878897 4.329479 5.189695 1.782989 0.000000 3.350252 2.699782 8.669994 8.235409 6.148350 2.962528 4.363184 2.177926 5.017978 2.882434 5.460008 4.590452 1.102107 6.437552 5.723143 6.273501 7.250416 6.062526 6.951297 3.177909 7.445302 7.263821 9.218611 7.877350 7.322773 3.340469 4.484104 2.385952 2.992442 3.937861 1.794349 1.796728 0.000000 4.671101 5.019869 2.845051 4.495863 3.684183 4.270061 2.780445 4.955564 2.191550 5.290698 2.703990 3.444071 6.432012 1.093146 3.967733 3.257634 2.170605 3.160833 3.442821 6.035369 4.075373 4.000839 4.208485 4.392078 4.780135 4.529874 3.047222 6.281322 5.490386 5.206799 6.650748 6.973200 7.014159 0.000000 2.582385 4.528768 4.512149 2.863671 7.379855 4.859367 4.757114 4.041311 3.476684 6.342283 5.902760 2.187990 4.763322 3.966105 1.091710 7.150654 3.451693 6.054120 2.187168 4.513002 8.292134 7.359111 4.234368 8.378452 8.768084 4.831592 5.235423 6.745606 6.638639 7.016583 4.968042 4.462556 5.787807 5.059247 0.000000 4.142756 5.195041 5.236940 5.936421 4.559872 3.108855 2.746123 4.257088 2.890405 4.063821 2.162813 3.624228 5.205429 3.294171 4.517886 3.422467 4.205921 1.096880 4.727757 6.462831 3.912042 2.176009 6.088355 3.432424 5.857422 2.493611 3.799936 4.646022 4.901391 3.808529 4.859334 5.983109 5.823607 3.400957 5.322527 0.000000 3.508922 2.141753 8.178624 7.521410 6.585091 4.226284 4.939268 2.874122 5.123058 4.551541 6.391472 4.491448 2.795152 6.339641 5.272990 7.103122 6.881053 7.296096 6.427630 1.107518 8.478153 8.638363 8.604631 9.158471 7.671927 4.965656 4.637935 4.615566 4.121640 5.624420 3.881768 2.449049 2.739331 7.025010 5.211509 7.093234 0.000000 3.834944 2.054061 7.246235 6.881880 5.817664 4.440862 4.567219 3.366241 4.625398 4.872535 6.020286 4.272970 4.017478 5.571151 4.977879 6.546887 6.091996 7.115351 5.839149 1.101007 7.960757 8.435122 7.793044 8.800570 6.792358 5.368493 3.972222 5.312342 4.245746 5.795376 5.082836 3.884790 4.071360 6.152562 5.147532 7.066489 1.802073 0.000000 2.565742 2.132704 6.634469 5.784686 6.458020 4.118941 4.431277 2.712422 4.081526 4.988890 5.961219 3.216975 3.227816 5.126339 3.686941 6.838434 5.398907 6.770104 4.791743 1.105434 8.230685 8.170885 6.919864 8.812764 7.668111 4.759915 4.258917 5.302822 4.741719 5.971231 4.159030 2.790181 3.725030 5.959449 3.595616 6.447194 1.809625 1.805803 0.000000 7.712485 7.094412 7.549573 9.297149 2.760862 5.651919 4.764676 7.061094 5.792840 5.346036 3.468433 7.148850 8.175475 5.704997 8.242911 2.189680 6.982225 3.909272 8.131263 8.484481 1.093947 3.434918 8.956342 2.170838 2.550339 5.921181 4.729534 6.215189 5.488877 4.434430 8.246772 9.144279 8.190266 4.845301 9.250900 5.005923 9.140534 8.529225 8.981228 0.000000 6.637518 7.415308 6.615831 7.821534 5.327142 5.210851 4.742965 6.580867 5.131181 5.647627 3.458179 6.071493 7.439900 5.101760 6.866800 3.920099 5.985369 2.179813 6.792811 8.780569 3.442440 1.095023 7.587412 2.180705 6.199292 4.639307 5.586284 6.181603 6.475841 4.941474 6.996044 8.320707 7.887087 4.725596 7.713081 2.507540 9.391474 9.291099 8.871565 4.340599 0.000000 6.413196 7.959896 2.122928 2.121932 8.324795 7.556728 6.591731 7.597125 5.168098 9.002015 6.853120 5.140006 8.748838 4.181373 4.183006 7.774377 2.910801 6.587680 2.909107 8.379513 8.377563 7.283461 1.107740 8.152106 9.426083 7.396659 7.110897 9.730682 9.376546 9.166354 8.777259 8.814687 9.703728 4.661711 4.694462 6.080817 9.336035 8.658183 7.682193 9.211924 7.371566 0.000000 6.751539 7.910763 2.116245 2.118731 8.427037 8.016256 6.937686 7.874459 5.500611 9.413790 7.404900 5.463702 9.111456 4.461525 4.454238 8.171508 3.134444 7.474751 3.130294 8.119495 8.917327 8.280354 1.100619 8.965789 9.420378 8.099692 7.190591 10.218121 9.581645 9.669160 9.355005 9.082249 10.000096 4.918415 4.933211 7.115158 9.137740 8.186443 7.411896 9.643742 8.567444 1.841980 0.000000 8.076005 8.159171 7.649038 9.315308 4.653067 6.186554 5.479372 7.691080 6.236485 6.155203 3.948846 7.472547 8.673702 6.068396 8.421733 3.438104 7.163797 3.435910 8.247258 9.597208 2.172551 2.180934 8.895420 1.095812 4.933301 5.997711 5.922081 6.835120 6.700808 5.192038 8.437866 9.651841 8.875601 5.311802 9.388439 4.343587 10.233551 9.878362 9.908353 2.489842 2.519108 8.849211 9.723486 0.000000 7.270568 5.662179 7.807305 9.259660 2.045931 5.529630 4.664803 6.374591 5.723212 5.046691 4.444803 6.885123 7.533487 5.872745 8.009548 3.335445 7.112845 5.717675 8.074001 6.717089 3.947211 6.108433 9.181381 5.354951 1.099991 6.382089 3.828839 6.007768 4.440362 4.693936 8.075284 8.314152 7.318915 5.257694 8.916943 6.605039 7.353040 6.344414 7.441065 3.644327 7.195048 9.828290 9.636190 6.030499 0.000000 7.660032 6.336353 8.383518 9.909247 2.134201 5.525411 4.834641 6.697251 6.099024 4.823926 4.128650 7.336309 7.729797 6.306498 8.559482 2.797328 7.649638 5.137732 8.658754 7.599316 2.868269 5.191419 9.784433 4.218481 1.107539 6.156867 4.329075 5.685284 4.508662 4.115206 8.053203 8.662283 7.488309 5.609779 9.490719 6.147806 8.145063 7.450299 8.320345 2.343163 6.220475 10.264837 10.378450 4.728577 1.804296 0.000000 7.697880 6.579228 7.233402 9.023252 2.133264 5.937102 4.814729 7.020634 5.719461 5.681746 4.099813 7.064305 8.290150 5.530913 8.090439 2.780093 6.747598 5.103441 7.915987 7.763688 2.858908 5.162519 8.691216 4.201169 1.107620 6.569860 4.277721 6.696305 5.391049 5.093204 8.661327 9.123233 8.246865 4.662226 9.102909 6.102430 8.507646 7.512059 8.323659 2.354054 6.188375 9.200113 9.171862 4.716599 1.804656 1.809160 0.000000 C20H22O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2109999999998 AuxInfo=1/0/N:10,13,25,20,22,24,18,21,14,15,23,6,11,9,16,12,17,19,7,8,5,2,3,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47OOOOOCCCC3CC3C3CC3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s6;s7;s1s9;s8;s9;s12;s5s11;s3s14;s11;s4s15s17;s2;s16;s18;s3s4;s21s22;s5;s6;s7;s10;s10;s10;s13;s13;s13;s14;s15;s18;s20;s20;s20;s21;s22;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2534932 0.1854296 0.1300103 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= 18915 NPrTT= 96732 LenC2= 16513 LenP2D= 51617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.68D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 286 286 286 287 287 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1149.57240348403 -1149.67680462041 -0.104401136381 -1149.89585273438 -0.219048113964 -1149.90898718782 -0.013134453443 -1149.93109172365 -0.022104535830 -1149.93320696830 -0.002115244650 -1149.93335074477 -0.000143776475 -1149.93336871029 -0.000017965517 -1149.93351815131 -0.000149441023 -1149.93352422142 -0.000006070101 -1149.93352137807 0.000002843347 -1149.93352539245 -0.000004014378 -1149.93352549087 -0.000000098420 -1149.93352549282 -0.000000001949 -1149.93352549307 -0.000000000255 -1149.93352549317 -0.000000000103 -1149.93352549315 0.000000000024 -1149.93352549 17 1.144423953471e+03 -7.227656968369e+03 2.661860940274e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 402653184 MDV= 402474587 LenX= 402474587 LenY= 402387710 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652416 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= 770000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 4.29D+02 9.00D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.61D+02 2.58D+00. 141 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 7.68D-01 6.32D-02. 141 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 5.96D-04 2.22D-03. 97 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 7.20D-08 1.88D-05. 9 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 4.62D-12 1.72D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 2.94D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 673 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.125 0.544 247.003 7.410 4.240 185.215 451.883 -18.514 431.219 38.023 2.306 350.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10145.900S 2017-07-20T19:06:12.000+02:00 -18.80094 -18.79806 -18.79158 -18.77775 -18.76414 -10.00817 -10.00364 -9.96168 -9.95965 -9.95369 -9.95364 -9.95163 -9.93171 -9.90947 -9.90701 -9.90627 -9.90585 -9.90489 -9.90366 -9.90253 -9.90178 -9.90026 -9.89800 -9.88863 -9.87457 -1.01644 -0.97389 -0.96677 -0.93252 -0.91633 -0.78345 -0.77339 -0.74245 -0.70786 -0.68361 -0.67831 -0.67350 -0.65604 -0.63305 -0.62719 -0.61871 -0.59461 -0.56789 -0.55448 -0.54908 -0.53686 -0.52129 -0.49925 -0.47715 -0.47467 -0.45867 -0.45500 -0.44319 -0.43463 -0.42435 -0.41329 -0.41269 -0.40785 -0.40427 -0.39512 -0.39073 -0.38888 -0.38519 -0.37430 -0.36516 -0.36116 -0.35905 -0.35066 -0.34830 -0.34274 -0.34002 -0.32825 -0.32719 -0.32130 -0.31842 -0.31441 -0.30785 -0.30515 -0.29564 -0.29030 -0.28929 -0.28241 -0.27556 -0.26833 -0.24983 -0.23533 -0.21988 -0.21456 -0.20127 -0.19060 -0.16401 -0.03837 -0.02880 -0.02407 -0.00862 0.03686 0.04082 0.05714 0.06138 0.06944 0.08236 0.08572 0.08983 0.09936 0.09983 0.10841 0.11121 0.11381 0.11638 0.12871 0.13114 0.13584 0.14034 0.14206 0.14671 0.15198 0.15530 0.16277 0.16514 0.16602 0.16904 0.16992 0.17110 0.18182 0.18248 0.18592 0.19165 0.19552 0.19799 0.19998 0.20600 0.21598 0.22372 0.23171 0.23337 0.23472 0.24004 0.24220 0.24841 0.25480 0.25568 0.26665 0.26693 0.27750 0.28097 0.28283 0.28606 0.29126 0.29960 0.30023 0.30845 0.31223 0.31742 0.32187 0.32749 0.34031 0.34195 0.34953 0.35254 0.35670 0.36171 0.37137 0.37325 0.38138 0.38464 0.38758 0.39354 0.40102 0.40303 0.41512 0.41587 0.41975 0.42260 0.43438 0.43693 0.44160 0.45056 0.45409 0.45709 0.46828 0.47505 0.48690 0.49455 0.49910 0.51318 0.52320 0.52474 0.53101 0.55404 0.56333 0.57551 0.59041 0.59390 0.60927 0.61183 0.61748 0.62543 0.63219 0.63483 0.65951 0.66849 0.68771 0.71206 0.73617 0.74571 0.76592 0.76959 0.77882 0.78940 0.79601 0.80862 0.81733 0.82395 0.84446 0.85164 0.85536 0.85972 0.87546 0.89026 0.90942 0.92379 0.93304 0.94164 0.94886 0.95333 0.96525 0.97566 0.99080 1.00318 1.01138 1.01814 1.04514 1.04768 1.05122 1.06297 1.06894 1.07838 1.08893 1.09152 1.09542 1.10165 1.11361 1.12340 1.13983 1.14699 1.15658 1.16768 1.17105 1.20396 1.20824 1.21707 1.22316 1.24875 1.26089 1.27880 1.30660 1.32734 1.36969 1.37523 1.40559 1.43944 1.45795 1.49423 1.62423 1.72853 1.77484 1.78769 1.81307 1.90415 22.29610 22.38987 22.46657 22.49141 22.51426 22.54257 22.56865 22.57205 22.58543 22.59034 22.63344 22.64612 22.67646 22.68319 22.69486 22.71825 22.72907 22.76253 22.79232 22.80825 41.53391 41.56119 41.56733 41.57403 41.62322 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.278290 -0.282066 -0.270095 -0.267632 -0.277915 -0.158488 -0.306397 0.331995 0.348868 -0.769212 0.341297 0.149562 -0.791214 -0.496416 -0.531100 0.135566 0.168466 -0.353945 0.199422 -0.525511 -0.374098 -0.268689 -0.205836 -0.242908 -0.537855 0.246121 0.314796 0.216508 0.242237 0.235754 0.236476 0.237560 0.231574 0.269149 0.270237 0.246180 0.212197 0.231120 0.237041 0.237447 0.225550 0.226233 0.237060 0.223481 0.245475 0.218938 0.221353 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 O O O O O C C C C C C C C C C C C C C C C C C C C -0.278290 -0.282066 -0.270095 -0.267632 -0.277915 0.087633 0.008400 0.331995 0.348868 -0.074713 0.341297 0.149562 -0.085603 -0.227266 -0.260863 0.135566 0.168466 -0.107765 0.199422 0.154847 -0.136651 -0.043139 0.257458 -0.019427 0.147911 0.00000 9.28182702e-01 1.18889039e-01 2.19942864e-01 2.65125015e+02 5.43519195e-01 2.47002692e+02 7.41040593e+00 4.23950899e+00 1.85214928e+02 -7.7456 -0.0004 0.0005 0.0006 2.3487 9.8452 21.7375 32.1856 48.7007 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4479 32.1162 48.6762 61.5190 81.0000 88.9397 95.3755 109.4115 135.3749 146.0350 163.9873 169.0514 175.5575 189.5190 197.8748 216.1446 239.7405 244.7168 265.9939 281.1699 294.6439 297.5217 311.5469 320.1380 327.0235 351.8704 395.0404 422.8019 438.5760 462.2867 485.1754 505.4946 514.3115 541.4914 546.4656 573.4815 585.9944 620.1084 649.9576 675.2912 682.4347 694.9605 702.7337 738.5589 740.1092 755.3841 758.9263 776.8749 802.0495 823.1784 838.3806 846.2971 853.3222 868.8061 877.9998 884.8520 932.4234 943.4175 973.4613 974.3853 989.2608 990.7326 1011.8405 1033.9361 1045.4486 1067.1276 1071.7446 1084.1551 1103.4806 1111.3196 1112.0883 1116.0688 1129.3845 1135.6203 1147.0821 1148.7332 1154.6258 1163.6384 1173.8157 1191.7280 1217.4199 1225.4031 1236.1488 1260.7856 1271.6028 1277.9191 1303.1806 1324.3579 1339.8827 1359.7046 1382.3739 1386.7027 1388.9389 1399.6401 1419.9472 1426.3704 1430.9207 1445.0193 1457.4115 1462.4935 1465.8233 1467.4510 1469.9899 1473.7996 1476.9501 1482.1830 1483.2366 1485.0884 1487.4174 1593.6580 1605.0147 1624.2579 1629.7110 2958.2560 2965.5333 2985.0072 2985.3626 2990.9997 3005.9037 3025.5397 3045.9333 3059.0564 3082.1864 3096.7212 3103.1646 3106.1255 3112.3705 3114.3927 3120.7382 3122.8078 3133.2740 3154.6666 3168.1573 3168.6546 3188.7923 4.4011 4.3278 4.7589 3.9497 4.0233 2.7674 3.2948 2.8242 2.7063 3.4157 3.1256 1.2921 3.8654 2.0372 1.7498 4.1025 1.4862 1.3239 3.8343 3.4400 4.1788 2.3485 2.4465 3.7896 4.0801 7.0964 4.5259 3.7353 4.1941 4.5714 3.8276 3.8213 4.7310 4.3039 4.7634 5.3233 4.5084 5.1866 7.4690 8.8049 5.2477 5.3607 4.4667 4.2773 3.6262 1.4249 4.6246 5.4281 3.1367 3.7283 6.1431 1.5079 1.6390 2.5726 2.2457 1.5745 1.6557 1.6143 3.5972 1.5154 7.8699 3.3057 5.8618 1.8619 2.1316 2.4951 1.5164 2.2856 2.2430 1.8431 1.2695 1.6844 1.1136 1.8119 1.4685 1.8211 1.9519 2.9912 1.1061 1.5858 1.3390 3.1344 2.1414 2.2623 6.9843 1.4586 1.4271 1.6138 1.3854 1.3019 1.3350 1.2909 4.0178 4.9801 6.9769 1.1411 1.4531 1.6297 1.0595 1.1007 2.0502 1.0521 1.2634 1.0559 1.0536 1.0521 1.3812 1.0908 1.7396 7.0446 6.2949 9.7655 8.6700 1.0330 1.0326 1.0810 1.0629 1.0366 1.0360 1.0824 1.1038 1.1017 1.0989 1.1003 1.0993 1.1076 1.1011 1.1002 1.0870 1.0992 1.0887 1.0937 1.0924 1.0983 1.0932 0.0012 0.0026 0.0066 0.0088 0.0156 0.0129 0.0177 0.0199 0.0292 0.0429 0.0495 0.0218 0.0702 0.0431 0.0404 0.1129 0.0503 0.0467 0.1598 0.1602 0.2137 0.1225 0.1399 0.2288 0.2571 0.5177 0.4161 0.3934 0.4753 0.5756 0.5309 0.5753 0.7373 0.7435 0.8381 1.0315 0.9121 1.1751 1.8590 2.3657 1.4399 1.5254 1.2996 1.3747 1.1703 0.4791 1.5694 1.9302 1.1888 1.4885 2.5440 0.6363 0.7031 1.1441 1.0200 0.7263 0.8481 0.8465 2.0084 0.8477 4.5378 1.9117 3.5360 1.1727 1.3727 1.6741 1.0262 1.5828 1.6092 1.3411 0.9251 1.2361 0.8369 1.3767 1.1385 1.4158 1.5331 2.3863 0.8979 1.3269 1.1693 2.7730 1.9279 2.1187 6.6539 1.4034 1.4279 1.6676 1.4654 1.4181 1.5031 1.4625 4.5667 5.7481 8.2881 1.3679 1.7529 2.0049 1.3259 1.3871 2.5955 1.3349 1.6085 1.3513 1.3541 1.3618 1.7904 1.4174 2.2675 10.5414 9.5542 15.1794 13.5672 5.3260 5.3506 5.6750 5.5815 5.4639 5.5151 5.8376 6.0339 6.0740 6.1508 6.2169 6.2372 6.2962 6.2846 6.2874 6.2376 6.3157 6.2974 6.4129 6.4601 6.4969 6.5494 0.3422 0.1842 1.1900 2.6530 2.0612 9.0686 5.4287 7.1922 1.6323 1.4122 1.3135 1.1526 0.6338 3.3428 1.4083 2.3098 1.5548 0.1822 1.4065 1.5735 1.7437 0.1984 2.5495 2.0459 0.6089 3.6062 15.3281 5.9250 3.3103 4.4113 8.2005 5.1999 3.3826 4.1425 7.1729 4.2769 1.4079 3.2860 0.4414 0.4514 3.0640 5.1678 2.7879 18.7649 5.1464 78.4056 17.8793 3.2692 52.1096 32.4628 30.3050 11.1928 25.3252 41.6411 43.1602 34.2433 5.5523 9.7361 152.5382 37.7368 35.7252 58.3130 40.6026 71.3559 24.5195 65.8834 4.2672 57.3607 58.9246 26.3791 0.4624 7.4497 10.9363 140.5342 10.3646 27.5200 22.6159 25.1683 10.9347 17.7720 0.2833 125.8322 31.5767 24.4040 106.1570 10.0645 5.8359 5.6550 5.1527 1.2903 11.2638 43.8508 16.4741 79.2929 1.6985 4.1650 24.5815 9.1004 3.3735 10.1543 221.2071 17.1436 65.4077 13.6537 18.3239 2.7058 44.2291 10.6377 15.4046 8.1343 22.6232 16.2880 6.4390 77.5630 77.9671 10.0835 150.0835 24.9809 14.4701 3.2017 43.7060 43.9676 35.6992 14.5813 27.9654 35.0406 10.4633 21.2928 5.6849 21.2915 9.8738 25.3363 3.3146 21.3364 0.4695 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.00 -0.02 0.00 0.04 -0.04 0.07 0.00 0.06 0.04 -0.02 0.08 -0.12 -0.13 0.06 0.00 0.03 -0.04 0.02 0.04 -0.04 -0.01 0.02 -0.04 0.02 0.02 -0.01 -0.01 0.05 -0.05 0.02 0.04 -0.04 0.01 0.00 0.00 -0.04 0.02 -0.05 0.05 0.02 0.00 0.01 -0.01 0.03 -0.05 -0.05 0.01 0.05 0.00 0.03 0.09 0.11 -0.08 0.03 -0.01 0.05 -0.01 0.03 -0.04 -0.05 -0.05 0.01 0.08 0.11 -0.08 0.06 -0.02 0.09 0.02 0.03 -0.03 -0.22 -0.24 0.12 0.00 0.03 -0.04 0.03 0.04 -0.04 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