Gaussian 09 GINC-KIMIK2032 CBGUSER 000200301 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.18739999999985 0 1 AuxInfo=1/0/N:15,10,20,12,11,17,14,18,8,6,7,13,5,19,9,16,4,3,2,1/CRV:6.3,7.3,8.3,12.3,14.3,15.3,16.3,19.1/rA:45OO1NCCCCCC3CCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s4;s4;s5;s8;s3;s9;s9;s11;s1s13;s14;s16s17;s1s2;s19;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30085.inp" -scrdir="/scratch/" chk=000200301.chk nprocshared=4 mem=7GB #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 000200301 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 18 19 20 20 20 16 19 19 5 7 12 5 6 8 9 10 21 7 22 23 24 25 11 26 27 13 14 28 29 30 15 31 32 33 34 35 16 36 17 37 38 39 40 18 18 41 42 20 43 44 45 1.4011 1.3915 1.202 1.5054 1.5003 1.4918 1.5811 1.5524 1.5519 1.5202 1.5315 1.1151 1.5435 1.1029 1.1053 1.1112 1.1046 1.5341 1.1117 1.108 1.4095 1.4013 1.0946 1.0957 1.0983 1.5268 1.1091 1.1084 1.1012 1.1017 1.1044 1.3909 1.0928 1.4008 1.0909 1.0958 1.0964 1.0954 1.4055 1.3922 1.0901 1.0858 1.4888 1.102 1.102 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 5 5 7 5 5 5 6 6 8 3 3 3 4 4 10 4 4 4 7 7 22 3 3 3 6 6 24 4 4 4 11 11 26 4 4 13 5 5 5 28 28 29 8 8 8 15 15 31 3 3 3 33 33 34 9 9 16 9 9 17 11 11 11 38 38 39 1 1 13 14 14 18 16 16 17 1 1 2 19 19 19 43 43 44 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 7 12 12 6 8 9 8 9 9 4 10 21 10 21 21 7 22 23 22 23 23 6 24 25 24 25 25 11 26 27 26 27 27 13 14 14 28 29 30 29 30 30 15 31 32 31 32 32 33 34 35 34 35 35 16 36 36 17 37 37 38 39 40 39 40 40 13 18 18 18 41 41 17 42 42 2 20 20 43 44 45 44 45 45 124.6996 105.9167 112.2184 112.1167 103.0014 109.021 111.2264 109.884 114.9072 108.6069 106.6099 107.3933 110.7961 112.947 110.3365 108.7181 106.7892 111.243 111.4573 111.4407 110.0971 105.8815 108.7594 106.3142 112.3844 110.7169 111.7484 106.7781 113.3057 108.9414 109.7312 109.7449 109.2897 105.5358 118.4926 122.5297 118.9738 111.607 111.9041 110.3462 107.9753 107.9716 106.8319 111.5933 109.775 109.9693 109.7286 109.8391 105.7702 108.9807 108.8415 114.609 106.9854 108.6004 108.558 118.7732 120.4109 120.8156 121.0142 119.8946 119.0904 111.1115 111.5299 111.7924 107.2984 107.4606 107.416 125.1575 111.8558 122.9836 120.7683 119.6008 119.6309 117.4868 120.3083 122.2048 123.7062 106.7684 129.5254 110.6775 110.6714 112.6419 107.2629 107.6848 107.6849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 16 16 7 7 7 12 12 12 5 5 5 12 12 12 5 5 5 7 7 7 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 6 6 8 8 3 3 3 4 4 4 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 26 26 26 27 27 27 4 4 14 14 4 4 13 13 8 8 8 31 31 31 32 32 32 9 9 36 36 9 9 37 37 1 1 13 13 14 14 41 41 1 1 1 2 2 2 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 16 16 19 19 5 5 5 5 5 5 7 7 7 7 7 7 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 13 18 2 20 4 10 21 4 10 21 6 24 25 6 24 25 33 34 35 33 34 35 3 10 21 3 10 21 3 10 21 7 22 23 7 22 23 7 22 23 11 26 27 11 26 27 11 26 27 13 14 13 14 13 14 28 29 30 28 29 30 28 29 30 3 24 25 3 24 25 3 24 25 15 31 32 15 31 32 15 31 32 16 36 16 36 17 37 17 37 38 39 40 38 39 40 38 39 40 1 18 1 18 18 41 18 41 17 42 17 42 16 42 16 42 43 44 45 43 44 45 5.0852 -175.528 0.0181 179.9688 -29.3163 92.0021 -149.3977 93.3257 -145.3559 -26.7557 18.0492 -101.2046 142.3189 -104.6573 136.0888 19.6123 179.3965 63.0509 -58.6965 -61.541 -177.8866 60.366 28.9394 -88.7739 149.3168 -87.7289 154.5579 32.6486 152.5379 34.8246 -87.0847 -17.5107 -139.3093 102.7695 98.5424 -23.2562 -141.1774 -138.6351 99.5663 -18.3549 179.7397 57.2774 -57.8053 67.546 -54.9163 -169.999 -58.918 178.6197 63.537 61.1176 -119.6125 177.6338 -3.0963 -58.8614 120.4085 169.4787 -69.3894 49.4243 -73.2685 47.8634 166.6771 49.5466 170.6784 -70.5078 0.3814 116.8447 -124.264 122.0551 -121.4816 -2.5903 -120.7675 -4.3042 114.5871 -177.0743 61.049 -54.9227 -55.0592 -176.9359 67.0924 60.2259 -61.6509 -177.6226 179.2435 -0.5218 -0.0529 -179.8182 -179.2343 1.0995 0.0322 -179.634 -179.3988 -59.731 60.5509 -57.4953 62.1725 -177.5456 58.3747 178.0425 -61.6756 179.3052 -0.0163 -0.9304 179.7481 0.0593 -179.9772 179.7281 -0.3084 -179.2977 0.6127 0.1046 -179.985 -0.1243 179.9671 179.9123 0.0036 -120.3949 120.8273 0.2183 59.552 -59.2258 -179.8348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 262 270 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 45 45 45 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= 14535 NPrTT= 72885 LenC2= 13164 LenP2D= 41975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.61D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00186 0.00319 0.00382 0.00418 0.00443 0.00704 0.00786 0.00938 0.01122 0.01647 0.01779 0.01858 0.02023 0.02072 0.02081 0.02107 0.02110 0.02144 0.02188 0.02236 0.02637 0.03381 0.03581 0.03633 0.04019 0.04188 0.04675 0.04837 0.04962 0.05233 0.05330 0.05348 0.05495 0.05551 0.05561 0.05753 0.05824 0.06280 0.06752 0.06870 0.07039 0.07261 0.07359 0.07673 0.07921 0.08243 0.08281 0.08971 0.09857 0.10995 0.12141 0.12691 0.14595 0.15190 0.15497 0.15769 0.15989 0.16000 0.16000 0.16004 0.16005 0.16015 0.16022 0.16032 0.16055 0.16075 0.16141 0.16209 0.16444 0.17020 0.18834 0.20274 0.21926 0.21968 0.22335 0.23392 0.23606 0.23988 0.24951 0.24976 0.25132 0.25869 0.26294 0.26957 0.28629 0.29173 0.29398 0.29633 0.30487 0.31110 0.32032 0.32271 0.32415 0.32577 0.32765 0.32813 0.32902 0.33030 0.33196 0.33285 0.33422 0.33442 0.33467 0.33486 0.33536 0.33661 0.33714 0.33940 0.34081 0.34143 0.34184 0.34202 0.34374 0.34501 0.34587 0.34801 0.35280 0.35622 0.40560 0.41640 0.42173 0.43988 0.44991 0.45638 0.46383 0.46877 0.65074 0.93312 RFO step: Lambda=-9.90740226D-08. 1 2 0.00087678 0.00000055 0.00000044 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 2.71328 2.66075 2.36145 2.83457 2.79238 2.76772 3.00176 2.94800 2.97242 2.90114 2.91845 2.10559 2.90915 2.08464 2.09013 2.09304 2.11517 2.91991 2.09440 2.09512 2.69011 2.67634 2.08703 2.08773 2.08877 2.91941 2.09240 2.09382 2.09050 2.08833 2.11831 2.66425 2.06127 2.67430 2.06698 2.08916 2.09063 2.09150 2.67064 2.65865 2.07012 2.06699 2.86137 2.08656 2.08596 2.07631 2.18978 1.93855 2.04475 2.03604 1.76366 1.87570 1.99349 1.93073 1.99600 1.89847 1.82010 1.91450 1.91775 2.02647 1.89054 1.89231 1.80193 1.98183 1.92010 1.96609 1.90432 1.88784 1.79755 1.93811 1.96901 1.96067 1.93141 1.86893 2.02611 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0.00002 -0.00004 0.00002 0.00002 -0.00003 -0.00001 0.00004 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00005 0.00000 0.00001 0.00001 -0.00004 0.00002 -0.00002 -0.00002 -0.00013 -0.00004 0.00010 -0.00028 -0.00004 -0.00001 -0.00008 0.00004 0.00004 0.00005 0.00001 0.00001 -0.00002 -0.00006 0.00000 0.00005 0.00000 -0.00003 0.00000 0.00005 0.00004 -0.00004 -0.00006 0.00013 -0.00017 0.00005 0.00009 -0.00004 -0.00004 -0.00001 0.00003 -0.00002 0.00002 0.00004 -0.00006 0.00002 0.00002 0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00005 0.00006 0.00002 -0.00002 0.00003 -0.00007 -0.00003 0.00005 -0.00003 -0.00014 0.00005 0.00002 0.00007 0.00004 -0.00002 -0.00002 -0.00003 0.00006 -0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00006 -0.00007 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00009 -0.00010 0.00019 -0.00003 0.00001 -0.00008 0.00000 -0.00003 0.00013 -0.00111 -0.00123 -0.00040 -0.00011 0.00015 0.00009 0.00015 -0.00023 -0.00029 -0.00022 -0.00020 -0.00029 -0.00022 0.00001 -0.00008 -0.00001 -0.00084 -0.00090 -0.00088 -0.00112 -0.00119 -0.00116 -0.00004 -0.00003 -0.00005 -0.00006 -0.00005 -0.00008 -0.00006 -0.00005 -0.00008 -0.00010 -0.00013 -0.00005 -0.00011 -0.00015 -0.00007 0.00001 -0.00003 0.00006 -0.00025 -0.00018 -0.00023 -0.00022 -0.00015 -0.00020 -0.00033 -0.00026 -0.00031 0.00019 -0.00020 0.00010 -0.00028 0.00022 -0.00017 0.00062 0.00069 0.00064 0.00061 0.00067 0.00062 0.00060 0.00067 0.00062 0.00018 0.00033 0.00037 0.00017 0.00032 0.00036 0.00017 0.00032 0.00036 0.00146 0.00136 0.00140 0.00140 0.00130 0.00134 0.00144 0.00134 0.00138 -0.00006 -0.00018 0.00031 0.00019 0.00001 0.00002 -0.00038 -0.00037 0.00093 0.00090 0.00092 0.00102 0.00099 0.00101 0.00096 0.00094 0.00096 -0.00017 -0.00005 -0.00006 0.00006 0.00018 0.00019 0.00017 0.00018 -0.00004 0.00002 -0.00014 -0.00008 0.00008 0.00002 0.00008 0.00001 0.00148 0.00148 0.00137 0.00176 0.00177 0.00165 2.71310 2.66100 2.36141 2.83457 2.79249 2.76776 3.00182 2.94798 2.97232 2.90102 2.91840 2.10557 2.90913 2.08467 2.09013 2.09305 2.11514 2.91993 2.09440 2.09516 2.69007 2.67633 2.08703 2.08773 2.08876 2.91943 2.09237 2.09384 2.09052 2.08830 2.11830 2.66429 2.06130 2.67432 2.06698 2.08916 2.09064 2.09150 2.67069 2.65865 2.07012 2.06699 2.86133 2.08658 2.08594 2.07629 2.18965 1.93852 2.04485 2.03576 1.76362 1.87568 1.99341 1.93077 1.99604 1.89852 1.82012 1.91451 1.91774 2.02641 1.89054 1.89237 1.80193 1.98179 1.92010 1.96614 1.90435 1.88779 1.79749 1.93824 1.96884 1.96072 1.93149 1.86889 2.02607 1.89955 1.88475 1.90580 1.89183 1.84762 2.07453 2.13688 2.07118 1.96116 1.93356 1.90270 1.89539 1.89107 1.87767 1.95251 1.91076 1.92358 1.91190 1.90290 1.85986 1.91827 1.92304 1.98455 1.87405 1.87850 1.88158 2.08872 2.10441 2.09005 2.11011 2.09594 2.07712 1.94466 1.93610 1.93965 1.88134 1.88133 1.87798 2.19205 1.96725 2.12382 2.10363 2.09307 2.08648 2.06888 2.08315 2.13115 2.18092 1.91280 2.18946 1.90557 1.90611 1.94705 1.87122 1.91461 1.91766 0.06757 -3.08545 -0.00109 3.13853 -0.05445 2.12699 -2.07746 2.34605 -1.75570 0.32303 -0.38856 -2.49081 1.69422 -2.79326 1.38768 -0.71048 2.94479 0.88299 -1.23143 -0.97892 -3.04072 1.12804 0.46548 -1.64284 2.50742 -1.55836 2.61651 0.48358 2.61706 0.50875 -1.62418 -0.70314 -2.83744 1.32737 1.27949 -0.85481 -2.97319 -2.85291 1.29597 -0.82240 3.01803 0.86033 -1.13771 1.10765 -1.05005 -3.04809 -1.09859 3.02689 1.02885 0.99897 -2.17995 3.01905 -0.15987 -1.09605 2.00821 2.99514 -1.16446 0.89854 -1.23109 0.89249 2.95549 0.90087 3.02445 -1.19573 0.68076 2.76752 -1.42774 2.82550 -1.37092 0.71701 -1.36089 0.72587 2.81379 3.05720 0.93448 -1.10580 -1.07154 3.08893 1.04865 0.93351 -1.18921 3.05369 3.11107 -0.03087 0.00539 -3.13655 -3.10959 0.02596 -0.00526 3.13029 3.12547 -1.06159 1.02696 -1.03565 1.06048 -3.13416 0.99341 3.08953 -1.10510 3.12770 -0.00151 -0.01355 3.14043 0.00117 3.14013 -3.13444 0.00452 -3.13329 0.00956 -0.00262 3.14023 0.00278 -3.14010 -3.13620 0.00410 -2.08704 2.15520 0.03198 1.05257 -0.98837 -3.11159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000014 0.005363 0.000877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.036684e-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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 18 19 20 20 20 16 19 19 5 7 12 5 6 8 9 10 21 7 22 23 24 25 11 26 27 13 14 28 29 30 15 31 32 33 34 35 16 36 17 37 38 39 40 18 18 41 42 20 43 44 45 1.4358 1.408 1.2496 1.5 1.4777 1.4646 1.5885 1.56 1.5729 1.5352 1.5444 1.1142 1.5395 1.1031 1.106 1.1076 1.1193 1.5451 1.1083 1.1087 1.4235 1.4163 1.1044 1.1048 1.1053 1.5449 1.1073 1.108 1.1062 1.1051 1.121 1.4099 1.0908 1.4152 1.0938 1.1055 1.1063 1.1068 1.4132 1.4069 1.0955 1.0938 1.5142 1.1042 1.1038 1.0987 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 5 5 7 5 5 5 6 6 8 3 3 3 4 4 10 4 4 4 7 7 22 3 3 3 6 6 24 4 4 4 11 11 26 4 4 13 5 5 5 28 28 29 8 8 8 15 15 31 3 3 3 33 33 34 9 9 16 9 9 17 11 11 11 38 38 39 1 1 13 14 14 18 16 16 17 1 1 2 19 19 19 43 43 44 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 7 12 12 6 8 9 8 9 9 4 10 21 10 21 21 7 22 23 22 23 23 6 24 25 24 25 25 11 26 27 26 27 27 13 14 14 28 29 30 29 30 30 15 31 32 31 32 32 33 34 35 34 35 35 16 36 36 17 37 37 38 39 40 39 40 40 13 18 18 18 41 41 17 42 42 2 20 20 43 44 45 44 45 45 125.4653 111.071 117.1555 116.6567 101.05 107.4695 114.2186 110.6229 114.3626 108.7745 104.2843 109.6929 109.8792 116.108 108.3202 108.4216 103.2428 113.5503 110.0138 112.6489 109.1092 108.165 102.9922 111.0455 112.8162 112.3381 110.6616 107.0816 116.0873 108.8372 107.9862 109.1956 108.3928 105.8585 118.8653 122.4331 118.6687 112.3659 110.7833 109.0173 108.5962 108.3509 107.585 111.8668 109.4775 110.2144 109.5417 109.0321 106.5637 109.9063 110.184 113.7148 107.3725 107.6291 107.8025 119.673 120.5748 119.7522 120.9022 120.0853 119.0116 111.422 110.9297 111.1337 107.7942 107.7916 107.6001 125.5953 112.7116 121.6899 120.5287 119.9257 119.5454 118.5367 119.3566 122.1067 124.9627 109.6014 125.4357 109.1828 109.2117 111.5626 107.2126 109.7008 109.8663 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 19 19 16 16 7 7 7 12 12 12 5 5 5 12 12 12 5 5 5 7 7 7 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 6 6 8 8 3 3 3 4 4 4 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 26 26 26 27 27 27 4 4 14 14 4 4 13 13 8 8 8 31 31 31 32 32 32 9 9 36 36 9 9 37 37 1 1 13 13 14 14 41 41 1 1 1 2 2 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 16 16 19 19 5 5 5 5 5 5 7 7 7 7 7 7 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 13 18 2 20 4 10 21 4 10 21 6 24 25 6 24 25 33 34 35 33 34 35 3 10 21 3 10 21 3 10 21 7 22 23 7 22 23 7 22 23 11 26 27 11 26 27 11 26 27 13 14 13 14 13 14 28 29 30 28 29 30 28 29 30 3 24 25 3 24 25 3 24 25 15 31 32 15 31 32 15 31 32 16 36 16 36 17 37 17 37 38 39 40 38 39 40 38 39 40 1 18 1 18 18 41 18 41 17 42 17 42 16 42 16 42 43 44 45 43 44 3.935 -176.7131 -0.0397 179.8313 -3.128 121.8623 -119.0387 134.4321 -100.5776 18.5214 -22.2515 -142.6965 97.0839 -160.0421 79.5129 -40.7067 168.7721 50.6435 -70.5056 -56.0239 -174.1525 64.6984 26.672 -94.1261 143.6677 -89.2839 149.918 27.7117 149.9503 29.1522 -93.054 -40.2814 -162.5657 76.0555 73.3157 -48.9685 -170.3474 -163.4604 74.2553 -47.1236 172.9348 49.3038 -65.1726 63.4761 -60.1549 -174.6313 -62.9261 173.4428 58.9665 57.2262 -124.8906 172.9729 -9.1438 -62.8116 115.0716 171.5735 -66.7579 51.4463 -70.5713 51.0973 169.3015 51.5815 173.2501 -68.5458 38.9939 158.5483 -81.825 161.8796 -78.566 41.0607 -77.9832 41.5712 161.1979 175.0807 53.4634 -63.4384 -61.4747 176.908 60.0063 53.4037 -68.2136 174.8847 178.2547 -1.7583 0.2908 -179.7222 -178.1669 1.4861 -0.2797 179.3733 179.0231 -60.8763 58.7876 -59.3966 60.704 -179.6321 56.8628 176.9634 -63.3727 179.2142 -0.0832 -0.7729 179.9297 0.0563 179.9058 -179.6004 0.2491 -179.5222 0.5462 -0.1416 179.9268 0.1548 -179.9156 -179.6952 0.2344 -119.663 123.3991 1.7542 60.2072 -56.7306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 AuxInfo=1/0/N:15,10,20,12,11,17,14,18,8,6,7,13,5,19,9,16,4,3,2,1/CRV:6.3,7.3,8.3,12.3,14.3,15.3,16.3,19.1/rA:45OO1NCCCCCC3CCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s4;s4;s5;s8;s3;s9;s9;s11;s1s13;s14;s16s17;s1s2;s19;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288544 0.000000 6.890364 6.294968 0.000000 4.996181 4.826066 2.475315 0.000000 5.392873 4.865099 1.505431 1.581147 0.000000 6.312195 6.361924 2.474437 1.552361 2.452399 0.000000 7.320772 7.089174 1.500286 2.485276 2.399158 1.543540 0.000000 5.297065 4.687100 3.225310 1.551909 2.551060 2.541065 3.366771 0.000000 3.733805 4.157807 3.778950 1.520231 2.559624 2.590118 3.755642 2.495011 0.000000 5.184563 5.042966 2.447515 2.594966 1.531529 3.251748 3.162914 3.883660 2.856839 0.000000 5.557446 5.288899 4.556573 2.577898 3.947478 3.124732 4.302490 1.534058 2.992508 5.126799 0.000000 7.624368 6.631739 1.491827 3.286933 2.488040 3.407867 2.482281 3.349247 4.724735 3.708366 4.688177 0.000000 2.478318 2.792208 4.544193 2.518388 3.096594 3.886453 4.883732 3.006295 1.409522 3.258478 3.553268 5.315449 0.000000 4.152902 5.177292 4.659682 2.562415 3.659265 2.937131 4.253759 3.603519 1.401333 3.631006 3.670817 5.765639 2.421593 0.000000 6.412464 5.800734 5.567824 3.928349 5.079849 4.473765 5.442171 2.531457 4.412021 6.390970 1.526772 5.319348 4.699040 5.151507 0.000000 1.401143 2.860190 5.838959 3.793763 4.389002 4.999455 6.090242 4.291216 2.410098 4.234958 4.537599 6.689252 1.390867 2.757835 5.619034 0.000000 3.609919 5.204622 5.947883 3.848181 4.819039 4.336657 5.624932 4.745400 2.439037 4.544930 4.650273 7.066121 2.806080 1.400815 6.015327 2.391619 0.000000 2.324842 4.227402 6.474069 4.354910 5.141472 5.222127 6.440638 5.049364 2.835051 4.823643 5.041541 7.488660 2.457320 2.428119 6.241769 1.405506 1.392182 0.000000 1.391459 1.202046 7.037840 5.376464 5.550213 6.843363 7.700669 5.418717 4.399286 5.497531 5.837996 7.549759 2.995881 5.144244 6.456186 2.473684 4.847786 3.655852 0.000000 2.312567 2.437059 8.478779 6.857262 6.991838 8.308093 9.168101 6.884040 5.819459 6.824464 7.221815 8.979680 4.434394 6.427874 7.738301 3.674272 5.913616 4.586540 1.488786 0.000000 5.204451 4.225423 2.168339 2.229095 1.115068 3.387319 3.332582 2.604893 3.048998 2.164496 4.105019 2.549778 3.120092 4.342936 4.994345 4.431841 5.372253 5.433937 5.082730 6.493685 0.000000 6.835055 6.857452 3.243610 2.206131 3.340281 1.102940 2.200818 2.565027 3.185708 4.313767 2.676938 3.815048 4.449953 3.426238 3.887142 5.528434 4.776793 5.702985 7.356323 8.818029 4.116450 0.000000 6.301611 6.724660 3.223690 2.210627 3.078888 1.105310 2.185565 3.420549 2.647831 3.400362 3.780687 4.370594 4.041969 2.461074 5.228742 4.925439 3.781739 4.863108 7.030688 8.442324 4.107128 1.762212 0.000000 7.719088 7.687683 2.102943 3.220665 2.963993 2.197939 1.111248 4.348179 4.222556 3.203579 5.238646 3.287496 5.384663 4.478973 6.467647 6.468493 5.766207 6.669294 8.202350 9.631823 3.988486 2.953554 2.317758 0.000000 8.244837 7.899031 2.175627 3.277878 3.305508 2.205975 1.104647 3.776464 4.641475 4.223082 4.552957 2.541113 5.775439 5.116801 5.484941 7.015063 6.510004 7.367884 8.575678 10.057494 4.080303 2.356471 2.908207 1.778711 0.000000 6.327792 5.496028 2.908490 2.182732 2.745247 2.725697 3.103962 1.111692 3.458338 4.245323 2.177493 2.604572 4.025578 4.522701 2.741714 5.354739 5.753178 6.125957 6.340910 7.798915 2.749495 2.620087 3.780934 4.191678 3.238175 0.000000 4.749618 3.768422 3.694814 2.190228 2.760588 3.498486 4.190937 1.107989 2.763594 4.000822 2.168862 3.687237 2.719232 4.051898 2.774120 3.983083 4.997495 4.994250 4.628156 6.064248 2.376667 3.657571 4.313235 5.131702 4.672026 1.767292 0.000000 4.247519 4.223812 3.414775 2.968232 2.185942 3.935469 4.135666 4.135584 2.721648 1.094593 5.289433 4.531901 2.681241 3.518828 6.530754 3.450709 4.147657 4.141583 4.558656 5.821953 2.451857 4.941898 4.006427 4.231062 5.198244 4.699389 4.027052 0.000000 5.534954 5.781051 2.789748 2.775667 2.190495 2.982503 2.986965 4.269840 2.888207 1.095726 5.310440 4.233265 3.614916 3.237059 6.701420 4.436254 4.159971 4.704439 6.082991 7.391193 3.090180 4.079769 2.794386 2.737256 4.084257 4.669090 4.605947 1.771728 0.000000 5.998067 5.661711 2.604878 3.535313 2.172882 4.046210 3.560827 4.703949 3.947231 1.098264 6.051390 3.742942 4.244997 4.707923 7.232824 5.184185 5.582683 5.812715 6.175519 7.426725 2.570683 5.105553 4.237522 3.450476 4.531670 4.881483 4.760823 1.773740 1.761738 0.000000 4.737802 4.806487 5.149499 2.836805 4.277789 3.562255 4.913217 2.175903 2.643338 5.213323 1.109051 5.487143 3.017435 3.145683 2.168918 3.739633 3.865075 4.142676 5.161748 6.484322 4.438801 3.280461 3.961684 5.728659 5.332589 3.096033 2.514624 5.174695 5.346074 6.225948 0.000000 6.293561 6.256832 4.603671 2.791749 4.249058 2.745439 3.991064 2.177942 3.309039 5.370914 1.108446 4.837897 4.201266 3.654427 2.169880 5.138312 4.728937 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AuxInfo=1/0/N:15,10,20,12,11,17,14,18,8,6,7,13,5,19,9,16,4,3,2,1/CRV:6.3,7.3,8.3,12.3,14.3,15.3,16.3,19.1/rA:45OO1NCCCCCC3CCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s4;s4;s5;s8;s3;s9;s9;s11;s1s13;s14;s16s17;s1s2;s19;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358088 0.000000 6.987038 6.395920 0.000000 5.078915 4.949077 2.439048 0.000000 5.508778 4.942120 1.499991 1.588462 0.000000 6.392641 6.487648 2.361406 1.560014 2.430383 0.000000 7.465151 7.145346 1.477664 2.429785 2.455041 1.539453 0.000000 5.420283 4.893818 3.196591 1.572934 2.549010 2.576101 3.038185 0.000000 3.805932 4.282623 3.781014 1.535218 2.623138 2.601237 3.834224 2.526935 0.000000 5.237254 4.933003 2.489243 2.658464 1.544378 3.341099 3.555737 3.909533 2.981557 0.000000 5.826126 5.654025 4.492582 2.645584 3.980441 3.177785 3.909218 1.545149 3.121810 5.243505 0.000000 7.926214 6.942084 1.464612 3.664981 2.529906 3.716069 2.504095 3.985467 5.042806 3.426108 5.334192 0.000000 2.530957 2.906424 4.574481 2.548222 3.155587 3.912052 4.943275 3.085629 1.423544 3.277308 3.759801 5.623012 0.000000 4.231056 5.315453 4.680504 2.587443 3.766927 2.954275 4.435534 3.605703 1.416258 3.891843 3.737249 6.070687 2.442681 0.000000 6.543272 6.042929 5.565063 3.999479 5.100623 4.609706 5.059951 2.559745 4.482116 6.447184 1.544886 6.110042 4.802121 5.177395 0.000000 1.435806 2.960736 5.901888 3.846453 4.489468 5.048708 6.223796 4.373033 2.449757 4.325148 4.753913 6.989766 1.409861 2.800997 5.712721 0.000000 3.677474 5.337927 5.994330 3.885656 4.946350 4.367377 5.842684 4.762801 2.463168 4.814817 4.747012 7.361443 2.826215 1.415180 6.037993 2.424111 0.000000 2.371850 4.337609 6.525343 4.391710 5.253693 5.254539 6.622680 5.089260 2.857198 5.008975 5.196096 7.772282 2.465430 2.450479 6.287741 1.413244 1.406897 0.000000 1.408010 1.249626 7.147702 5.480493 5.653216 6.945759 7.803570 5.591123 4.492558 5.459145 6.164290 7.859493 3.074372 5.242574 6.650761 2.527838 4.933962 3.718967 0.000000 2.388650 2.459344 8.619589 6.991235 7.125506 8.443476 9.312228 7.073551 5.952212 6.823485 7.569964 9.282170 4.549209 6.576136 7.940972 3.780954 6.059669 4.716758 1.514171 0.000000 5.412216 4.382235 2.151307 2.208482 1.114232 3.328624 3.195399 2.524356 3.135917 2.171216 4.063283 2.587574 3.250333 4.462695 4.900087 4.609309 5.535188 5.609018 5.284100 6.722593 0.000000 6.773908 7.021483 3.342102 2.241822 3.431553 1.103143 2.212412 2.786070 3.024781 4.395598 2.809860 4.579022 4.377666 3.069596 4.229586 5.395848 4.422362 5.436895 7.412606 8.892747 4.208721 0.000000 6.450058 6.808740 2.743793 2.199555 2.785815 1.106047 2.169813 3.532231 2.769915 3.174101 4.122903 4.182297 4.108805 2.771158 5.614096 5.077013 4.092630 5.092992 7.135755 8.592143 3.845978 1.789142 0.000000 8.365998 8.156243 2.141427 3.409315 3.340693 2.211961 1.107588 4.120721 4.683298 4.158408 4.855430 2.950062 5.869424 5.067855 6.010401 7.085973 6.453214 7.356064 8.772505 10.272874 4.154276 2.713255 2.435936 0.000000 7.894005 7.396882 2.172339 2.864030 3.063838 2.199715 1.119302 2.862072 4.344972 4.401076 3.554544 2.707213 5.374714 5.024327 4.449290 6.695874 6.430525 7.166412 8.139257 9.648969 3.502601 2.468042 3.087911 1.791058 0.000000 6.404387 5.615501 2.847057 2.197320 2.668361 2.803446 2.671987 1.108307 3.481742 4.193331 2.177602 3.309254 4.062394 4.546961 2.809418 5.404650 5.785304 6.158011 6.447300 7.919172 2.524255 3.060218 3.847767 3.732632 2.190187 0.000000 4.799568 3.943155 3.746732 2.186391 2.790762 3.519156 3.939041 1.108691 2.729376 3.989135 2.167428 4.354317 2.730675 3.989099 2.732514 3.984326 4.936537 4.949214 4.750216 6.197789 2.374314 3.833918 4.358123 5.043711 3.800821 1.768924 0.000000 4.295742 4.030951 3.463025 3.033735 2.214241 4.035476 4.475662 4.150481 2.876146 1.104407 5.425294 4.317222 2.701594 3.832013 6.560379 3.564390 4.486386 4.386542 4.469994 5.780666 2.487178 4.996668 3.893101 5.170493 5.234965 4.623129 3.975747 0.000000 5.541625 5.664687 2.805838 2.862933 2.194645 3.119642 3.544944 4.346320 3.006628 1.104777 5.493241 3.968881 3.603969 3.522521 6.848193 4.485413 4.432087 4.859747 6.008153 7.351813 3.096817 4.134098 2.598601 3.938219 4.546877 4.699194 4.623653 1.793999 0.000000 6.075918 5.522090 2.656142 3.582532 2.172405 4.117696 3.963164 4.693643 4.073886 1.105327 6.118349 3.180085 4.280686 4.983489 7.233763 5.302433 5.889658 6.039014 6.138600 7.424544 2.548323 5.212786 3.943750 4.422200 4.791794 4.771525 4.732879 1.791682 1.783296 0.000000 5.108755 5.322528 5.068811 2.849722 4.326653 3.491105 4.547919 2.180464 2.739521 5.352963 1.107251 6.070138 3.284845 3.110734 2.181062 4.021366 3.893143 4.304007 5.622926 6.976193 4.486646 3.094758 4.230574 5.460494 4.403769 3.091929 2.551037 5.369254 5.507177 6.336864 0.000000 6.681334 6.663899 4.500780 2.936990 4.305268 2.882074 3.578769 2.190498 3.578840 5.580142 1.108001 5.394683 4.510396 3.916405 2.175023 5.492033 5.030178 5.733789 7.135058 8.557916 4.593210 2.197410 3.827518 4.357527 3.157550 2.518667 3.091189 5.932168 5.665657 6.430570 1.775715 0.000000 8.940187 8.036229 2.114754 4.473089 3.459273 4.174409 2.749855 4.840146 5.880614 4.216577 6.059082 1.106247 6.593359 6.769541 6.838964 7.945266 8.100138 8.631298 8.930029 10.357366 3.670694 4.957479 4.543875 2.781537 2.922715 4.091760 5.337320 5.200209 4.566295 3.871942 6.838549 5.946395 0.000000 7.826576 6.695799 2.117367 4.166010 2.739509 4.460790 3.440858 4.580875 5.361716 3.234714 6.043344 1.105099 5.721883 6.464077 6.798462 7.031981 7.652545 7.912143 7.641060 8.988787 2.598385 5.420842 4.789982 3.869454 3.765675 4.029893 4.728116 4.019757 3.934100 2.687929 6.691655 6.242456 1.781871 0.000000 8.035785 6.851177 2.173068 3.835264 2.946290 4.054033 2.878694 3.692846 5.269206 4.120519 4.975526 1.120959 5.755726 6.393157 5.493638 7.158714 7.685959 8.030464 7.858829 9.273253 2.673754 4.755474 4.750483 3.496979 2.644612 2.815864 3.982436 4.864978 4.776218 4.002770 5.832028 5.104060 1.797622 1.798685 0.000000 2.795627 2.212102 4.427783 2.749773 2.959778 4.277568 5.019108 2.970886 2.189965 3.211687 3.908370 5.234982 1.090778 3.438615 4.718208 2.168828 3.916818 3.446123 2.801431 4.311179 2.683357 4.844382 4.623860 6.017916 5.346982 3.792205 2.296524 2.583154 3.848313 4.050220 3.666933 4.780383 6.282960 5.220234 5.254469 0.000000 5.323503 6.340738 4.617223 2.809870 4.035142 2.558400 4.081336 3.870603 2.180658 4.262917 3.862370 6.056846 3.439363 1.093797 5.372140 3.894640 2.168079 3.432093 6.325745 7.669455 4.882540 2.462890 2.227758 4.532394 4.693675 4.664188 4.505932 4.455613 3.713274 5.292837 3.379409 3.724028 6.604136 6.582665 6.430113 4.353238 0.000000 7.100467 6.826360 6.496071 4.836413 6.071001 5.274991 5.831181 3.526753 5.166053 7.380006 2.203739 7.100636 5.532617 5.628036 1.105535 6.277327 6.368968 6.677433 7.308733 8.525274 5.953719 4.698442 6.232227 6.698650 5.200530 3.815806 3.763779 7.481721 7.688283 8.215824 2.536235 2.512719 7.767124 7.838958 6.499534 5.580068 5.740398 0.000000 5.994969 5.293350 5.929116 4.283963 5.244766 5.200024 5.674916 2.830165 4.575277 6.497752 2.198107 6.406806 4.556057 5.409732 1.106312 5.376113 6.119256 6.116727 5.932917 7.139469 4.858527 4.982646 6.158434 6.701033 5.149369 3.197473 2.545719 6.445264 7.018811 7.269620 2.537629 3.102085 7.249637 6.945403 5.759148 4.318091 5.808489 1.787084 0.000000 7.378119 6.625884 5.421530 4.326063 5.200054 4.800066 4.909553 2.816953 5.115292 6.661927 2.201040 5.733351 5.496901 5.911880 1.106775 6.547231 6.905227 7.199444 7.373296 8.684853 4.924649 4.477284 5.878627 5.816739 4.108899 2.613226 3.063199 6.899130 7.124303 7.322806 3.108842 2.551028 6.378590 6.474917 4.978982 5.280638 6.019284 1.787429 1.785875 0.000000 4.539290 6.370150 6.783179 4.764740 5.862319 4.979187 6.491976 5.660770 3.452022 5.683262 5.480570 8.197458 3.921658 2.179346 6.774090 3.419371 1.095458 2.167800 5.868656 6.875421 6.534297 4.894606 4.578572 6.976821 7.100710 6.655450 5.932261 5.422697 5.149474 6.732604 4.594045 5.609131 8.856855 8.534637 8.566288 5.012268 2.492169 6.975131 6.939833 7.660375 0.000000 2.531207 4.802277 7.596486 5.484863 6.308105 6.323841 7.707024 6.135906 3.950675 5.961845 6.159096 8.834119 3.445586 3.454235 7.159908 2.170095 2.193530 1.093803 3.935448 4.607956 6.628308 6.466748 6.112565 8.417555 8.255634 7.215651 5.935858 5.258868 5.789020 6.949756 5.204401 6.704539 9.698379 8.930462 9.097301 4.332240 4.350153 7.467451 6.924380 8.119620 2.528577 0.000000 3.120163 2.799437 9.148654 7.468835 7.675155 8.957265 9.793359 7.324929 6.511722 7.554623 7.707899 9.738365 5.114415 7.186754 7.866189 4.441445 6.713356 5.395708 2.147229 1.104162 7.171672 9.335514 9.218334 10.802750 10.016176 8.139106 6.380969 6.558754 8.146485 8.161330 7.138954 8.745926 10.832984 9.483089 9.607725 4.786962 8.269333 8.392994 6.967936 8.601620 7.532349 5.293722 0.000000 3.144742 2.780064 8.821161 7.444620 7.349322 8.906874 9.661230 7.603918 6.503726 6.905163 8.270997 9.377983 5.099431 7.210161 8.665597 4.465321 6.765400 5.454395 2.147361 1.103840 6.892868 9.463098 9.015083 10.597615 10.042274 8.368268 6.702542 5.831341 7.491987 7.359738 7.763804 9.256785 10.445406 8.958506 9.412592 4.737441 8.294709 9.332694 7.860461 9.327067 7.601463 5.378741 1.777351 0.000000 2.409918 3.338192 9.162524 7.409248 7.663183 8.775978 9.773629 7.610443 6.205316 7.266551 7.991703 9.947655 4.877088 6.602833 8.454899 3.835565 5.865769 4.465708 2.173198 1.098735 7.394502 9.171567 8.828067 10.691828 10.170508 8.533325 6.828340 6.215525 7.652359 7.930887 7.277633 8.923613 10.998640 9.692522 10.006191 4.872154 7.687969 8.953687 7.714502 9.280655 6.547609 4.111321 1.801205 1.802771 0.000000 0.4587307 0.2005179 0.1934643 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= 246 246 246 246 246 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 14535 NPrTT= 72885 LenC2= 13062 LenP2D= 41460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.93D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 245 246 246 246 246 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -866.356557588918 -866.406001213215 -0.049443624297 -866.664231603391 -0.258230390176 -865.669977663519 0.994253939871 -866.716292882972 -1.046315219452 -866.816529464416 -0.100236581444 -866.818753710271 -0.002224245855 -866.818921530092 -0.000167819820 -866.818959997142 -0.000038467050 -866.818965846665 -0.000005849523 -866.819113929053 -0.000148082388 -866.819114462025 -0.000000532972 -866.819114403593 0.000000058432 -866.819114671692 -0.000000268099 -866.819114694126 -0.000000022434 -866.819114694964 -0.000000000838 -866.819114695213 -0.000000000249 -866.819114695236 -0.000000000023 -866.819114695 18 8.632615818554e+02 -5.300664592797e+03 1.929360310376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.91215517e-01 1.60976354e-01 4.68995207e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011110809 -0.006213900 0.005858121 -0.047020673 0.034959945 -0.043251197 0.000388154 0.022191236 -0.004483192 -0.002456511 -0.000606764 -0.004579640 -0.003931085 -0.008991100 -0.002108671 0.001380881 -0.001682054 0.008346646 -0.006823577 -0.015593276 -0.001924250 -0.002539449 0.004057043 -0.000821545 -0.005269392 0.001658505 0.002779242 0.002806446 -0.004949645 -0.004841473 0.002922615 -0.001048240 0.002131046 -0.004454359 -0.009605641 -0.004064505 -0.007870999 0.005182290 -0.006938384 -0.005957109 -0.001387226 0.004852064 0.001642261 0.003926157 0.002893525 0.006323441 -0.002941995 0.004606021 0.001690627 -0.005232201 0.010809580 -0.001569601 -0.000247859 0.000932391 0.043552833 -0.028131717 0.032237270 0.020736899 -0.001383656 -0.008110763 -0.005356426 -0.001238953 0.003227513 0.000298082 0.000229484 -0.000348555 -0.003520503 0.000625747 -0.003053998 -0.000116073 0.003142827 0.003556300 -0.000273870 0.000818631 -0.004486605 0.004851656 0.000929353 0.004214131 0.000699284 0.000356052 0.000396224 0.005979609 -0.001474979 0.000669428 -0.001223789 -0.002035362 0.006279296 -0.002571278 0.000835542 -0.003553609 -0.001076591 0.000354171 -0.001035608 0.000264369 0.001388177 -0.000173202 -0.002452403 0.000195871 0.000212330 0.001229087 0.000734051 -0.001907284 -0.001820596 0.004523189 -0.000565725 0.000836914 -0.001631225 0.002909378 0.001696298 0.000121278 0.002547989 0.001829886 0.004203500 0.005063992 0.004163831 0.000398586 -0.004957624 -0.006789424 0.001814545 -0.002145464 0.000507688 -0.001556032 0.003590753 0.004900531 -0.001048311 0.000085645 -0.000957842 0.002289353 -0.002051802 -0.001321015 0.000880370 -0.002794075 -0.004439638 0.001184234 -0.000001712 0.047020673 0.009419700 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -866.841424265796 -866.841443152825 -0.000018887029 -866.841442629987 0.000000522838 -866.841443243744 -0.000000613757 -866.841443253913 -0.000000010169 -866.841443256049 -0.000000002136 -866.841443256518 -0.000000000469 -866.841443256556 -0.000000000038 -866.841443257 8 8.623868194816e+02 -5.246331050760e+03 1.902736623417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.820700 -18.768459 -13.972963 -10.042236 -9.972171 -9.918989 -9.915732 -9.913986 -9.912429 -9.910957 -9.910706 -9.909064 -9.904742 -9.902773 -9.902509 -9.889538 -9.886890 -9.884690 -9.877132 -9.865262 -1.017491 -0.946917 -0.836544 -0.784740 -0.737118 -0.706197 -0.689899 -0.681256 -0.667250 -0.666686 -0.626642 -0.595366 -0.582271 -0.574764 -0.551111 -0.533802 -0.513358 -0.489059 -0.474412 -0.452527 -0.444235 -0.432610 -0.426072 -0.425304 -0.423567 -0.400345 -0.397203 -0.390721 -0.382330 -0.373726 -0.367062 -0.365533 -0.363065 -0.358172 -0.352407 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0.573209 0.588306 0.595471 0.597296 0.608830 0.621375 0.638967 0.642475 0.669339 0.687866 0.698373 0.720853 0.735810 0.738711 0.758166 0.781199 0.800765 0.816524 0.840120 0.846684 0.851287 0.878946 0.889651 0.898972 0.912306 0.926137 0.947941 0.952095 0.962297 0.971538 0.990035 1.000823 1.009396 1.028010 1.036588 1.049297 1.060299 1.070563 1.080227 1.086688 1.091591 1.109477 1.124588 1.128568 1.130435 1.143887 1.153941 1.166500 1.183559 1.188077 1.199993 1.222416 1.228406 1.239149 1.253888 1.267781 1.286554 1.315151 1.362710 1.393961 1.405201 1.466400 1.487077 1.523675 1.642522 1.665139 1.707968 22.341850 22.362030 22.523879 22.549205 22.553878 22.585631 22.595028 22.603724 22.629890 22.647726 22.666954 22.674130 22.695080 22.716841 22.723684 22.762051 22.797142 31.562431 41.505155 41.518154 29.114991 29.116921 22.048842 15.958713 15.956466 15.959557 15.954322 15.958074 15.954950 15.958363 15.955273 15.954264 15.957859 15.952165 15.954090 15.955877 15.956839 15.958260 15.957627 15.955912 2.515024 2.808684 1.633198 1.536814 1.495503 1.597385 1.411011 1.473206 1.530566 1.613048 1.432609 1.525322 1.627404 1.474365 1.492511 1.376995 1.404004 1.417943 1.487795 1.221231 1.607681 1.132950 1.309650 1.484370 1.193580 1.033763 1.623690 1.254968 1.151875 1.115380 1.250869 1.324613 1.077743 1.189323 1.115264 1.227055 1.238664 1.440798 1.264053 1.344454 1.527375 1.455735 1.372096 1.294970 1.377445 1.655202 1.256192 1.440675 1.244190 1.361023 1.359184 2.421021 1.253050 1.491274 1.689252 1.997470 1.420559 1.858033 2.219513 1.095854 1.225294 1.244308 1.489532 1.271579 1.274272 1.242534 1.097424 1.471601 1.271208 1.401795 1.131057 1.146100 1.225639 1.440287 1.344297 0.999280 1.181008 1.515115 1.264493 1.199152 1.295003 1.463964 1.065967 1.065269 1.157497 1.239783 1.199144 1.134601 1.309576 1.478390 1.276900 1.291827 1.296957 1.302514 1.356824 1.404707 1.290284 1.320787 1.468940 1.413035 1.285156 1.367126 1.425931 1.420165 1.337652 1.480149 1.362583 1.572577 1.739289 1.599647 1.510990 1.580546 1.505188 1.650248 1.548087 1.628946 1.839048 1.845303 1.768659 2.087540 1.850447 1.938445 1.927768 2.171888 2.048591 2.318972 2.008353 2.143050 2.511326 2.268340 2.021798 1.880802 2.234129 2.196726 2.080876 2.393867 2.392811 2.583179 2.429127 1.932157 2.291614 1.943064 1.722916 1.845143 2.112347 2.045877 2.532858 2.525871 2.179747 1.941300 2.477414 2.586646 2.190794 2.274406 2.396558 2.448254 2.276766 2.266784 2.290423 2.642738 2.414357 2.499928 2.570325 2.922703 2.965712 2.862253 2.843335 2.890170 2.871574 2.958713 2.846987 2.914544 2.969226 2.967543 2.778689 2.988409 2.776066 2.857826 2.557783 2.722152 2.674024 2.701764 2.618417 2.777247 2.672004 2.605117 2.858076 2.801578 2.693519 2.629502 2.782305 2.752870 2.597982 2.758288 2.714867 2.686488 2.815715 2.784222 2.857378 2.755151 2.939183 2.912460 3.168617 2.946372 3.230435 3.109388 3.086333 3.845015 4.804222 5.367680 57.406741 57.405561 57.405534 57.401184 57.405363 57.411564 57.410569 57.387450 57.404235 57.392609 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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 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 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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 1.13235 0.85932 0.94967 0.88732 1.14532 1.21673 1.07203 0.35691 0.43967 0.22948 1.13253 0.85917 0.97625 0.85793 1.16948 1.02906 1.18063 0.30211 0.35160 0.37272 1.15930 0.83101 0.82174 0.72435 0.90666 1.23231 0.89661 0.07668 0.39016 0.04043 1.17438 0.81378 0.71769 0.60546 0.85799 0.86019 0.85257 -0.04803 -0.01954 -0.06782 1.17444 0.81402 0.72993 0.60641 0.77133 0.89790 0.89104 0.00779 0.10820 0.10715 1.17426 0.81409 0.71911 0.68470 0.84646 0.92448 0.89819 0.08236 0.21304 0.19279 1.17435 0.81418 0.73081 0.63621 0.90948 0.91579 0.79777 0.17002 0.23162 0.06261 1.17432 0.81407 0.72265 0.66954 0.92221 0.84475 0.88110 0.20612 0.05818 0.16811 1.17442 0.81375 0.75117 0.48780 0.90087 0.77621 0.89445 -0.15972 0.12988 -0.23014 1.17427 0.81422 0.72676 0.69291 0.91877 0.86842 0.91761 0.20961 0.14650 0.23910 1.17428 0.81424 0.72222 0.61992 0.92020 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-125.0377 -118.2344 -5.1396 -3.0913 -0.8089 10.1313 -8.4673 -1.6640 -5.1396 -3.0913 -0.8089 123.6305 -9.6683 42.9231 21.7421 -1.6053 -23.6396 18.1014 -25.1123 13.2178 3.5285 -4849.9830 -1756.1616 -1718.9014 186.9182 -55.2251 234.6229 -77.7630 146.1830 -79.2886 -1191.2721 -1070.4347 -557.4469 -35.9205 38.6544 41.9827 0 -866.8414433 8.432E-9 2.493E-5 7.5323501,-6.2951965,-1.2371537,-3.8211517,-2.2982934,-0.6013819 C01 [X(C17H25N1O2)] 0.3518197 0.0710566 0.3814577 @ -0.000034703 -0.000023218 0.000098616 -0.000008150 -0.000053064 0.000042964 0.000024705 -0.000024767 -0.000050754 0.000047392 0.000016615 0.000017781 0.000017937 0.000029255 -0.000010860 0.000011251 -0.000029448 -0.000013676 -0.000057826 0.000081313 0.000025125 -0.000016063 -0.000045065 -0.000001868 -0.000007098 -0.000043626 -0.000046562 -0.000007582 0.000012798 -0.000009748 0.000031222 -0.000006827 0.000012967 -0.000013424 0.000010918 0.000012010 -0.000022340 0.000016177 0.000015750 -0.000021738 0.000011351 0.000001030 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-0.000006877 -0.000004715 -0.000011947 -0.000005561 0.000004451 0.000010363 0.000016017 -0.000002440 0.000030681 -0.000007290 -0.000012640 0.000001771 -0.000003663 250.18739999999985 AuxInfo=1/0/N:15,10,20,12,11,17,14,18,8,6,7,13,5,19,9,16,4,3,2,1/CRV:6.3,7.3,8.3,12.3,14.3,15.3,16.3,19.1/rA:45OO1NCCCCCC3CCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s4;s4;s5;s8;s3;s9;s9;s11;s1s13;s14;s16s17;s1s2;s19;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000200301 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:15,10,20,12,11,17,14,18,8,6,7,13,5,19,9,16,4,3,2,1/CRV:6.3,7.3,8.3,12.3,14.3,15.3,16.3,19.1/rA:45OO1NCCCCCC3CCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s4;s4;s5;s8;s3;s9;s9;s11;s1s13;s14;s16s17;s1s2;s19;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4340.inp" -scrdir="/scratch/" chk=000200301-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 000200301 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000381 0.000069 0.112757 0.017926 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.662175e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1614.3661680843 250 580 250 75 75 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 45 45 45 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 0 250.18739999999985 AuxInfo=1/0/N:15,10,20,12,11,17,14,18,8,6,7,13,5,19,9,16,4,3,2,1/CRV:6.3,7.3,8.3,12.3,14.3,15.3,16.3,19.1/rA:45OO1NCCCCCC3CCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s4;s4;s5;s8;s3;s9;s9;s11;s1s13;s14;s16s17;s1s2;s19;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358088 0.000000 6.987038 6.395920 0.000000 5.078916 4.949076 2.439048 0.000000 5.508779 4.942120 1.499990 1.588462 0.000000 6.392641 6.487647 2.361406 1.560014 2.430382 0.000000 7.465152 7.145346 1.477665 2.429785 2.455041 1.539454 0.000000 5.420283 4.893818 3.196592 1.572934 2.549009 2.576100 3.038185 0.000000 3.805933 4.282623 3.781014 1.535218 2.623138 2.601236 3.834224 2.526935 0.000000 5.237255 4.933002 2.489243 2.658464 1.544378 3.341099 3.555738 3.909533 2.981557 0.000000 5.826126 5.654025 4.492583 2.645583 3.980440 3.177785 3.909218 1.545149 3.121810 5.243505 0.000000 7.926214 6.942084 1.464611 3.664980 2.529905 3.716068 2.504095 3.985467 5.042805 3.426107 5.334192 0.000000 2.530956 2.906424 4.574482 2.548223 3.155587 3.912052 4.943275 3.085630 1.423545 3.277308 3.759802 5.623013 0.000000 4.231056 5.315453 4.680505 2.587443 3.766928 2.954275 4.435534 3.605703 1.416258 3.891843 3.737250 6.070687 2.442682 0.000000 6.543272 6.042928 5.565063 3.999478 5.100622 4.609705 5.059951 2.559745 4.482116 6.447184 1.544886 6.110042 4.802121 5.177395 0.000000 1.435807 2.960736 5.901888 3.846453 4.489468 5.048707 6.223796 4.373033 2.449757 4.325148 4.753914 6.989766 1.409860 2.800997 5.712722 0.000000 3.677475 5.337927 5.994330 3.885657 4.946351 4.367376 5.842684 4.762802 2.463168 4.814818 4.747012 7.361443 2.826215 1.415180 6.037993 2.424111 0.000000 2.371850 4.337609 6.525343 4.391710 5.253693 5.254538 6.622680 5.089259 2.857198 5.008975 5.196095 7.772282 2.465430 2.450479 6.287741 1.413243 1.406897 0.000000 1.408010 1.249626 7.147703 5.480493 5.653216 6.945758 7.803570 5.591123 4.492558 5.459146 6.164290 7.859494 3.074372 5.242574 6.650761 2.527839 4.933962 3.718967 0.000000 2.388649 2.459343 8.619589 6.991235 7.125506 8.443475 9.312227 7.073551 5.952212 6.823485 7.569963 9.282170 4.549208 6.576135 7.940971 3.780954 6.059669 4.716758 1.514170 0.000000 5.412217 4.382235 2.151307 2.208482 1.114232 3.328624 3.195399 2.524356 3.135917 2.171216 4.063283 2.587574 3.250334 4.462695 4.900087 4.609309 5.535188 5.609018 5.284101 6.722593 0.000000 6.773908 7.021483 3.342103 2.241823 3.431553 1.103144 2.212413 2.786070 3.024781 4.395599 2.809860 4.579022 4.377667 3.069596 4.229585 5.395848 4.422362 5.436894 7.412606 8.892747 4.208721 0.000000 6.450058 6.808740 2.743794 2.199555 2.785816 1.106048 2.169814 3.532231 2.769915 3.174102 4.122903 4.182297 4.108805 2.771158 5.614096 5.077012 4.092630 5.092992 7.135755 8.592142 3.845978 1.789142 0.000000 8.365998 8.156242 2.141428 3.409315 3.340693 2.211962 1.107588 4.120721 4.683298 4.158409 4.855430 2.950061 5.869425 5.067855 6.010401 7.085973 6.453214 7.356064 8.772505 10.272874 4.154276 2.713256 2.435936 0.000000 7.894005 7.396882 2.172339 2.864030 3.063838 2.199715 1.119302 2.862072 4.344972 4.401077 3.554544 2.707213 5.374714 5.024327 4.449290 6.695874 6.430525 7.166411 8.139257 9.648968 3.502601 2.468042 3.087912 1.791058 0.000000 6.404387 5.615501 2.847057 2.197320 2.668361 2.803445 2.671987 1.108306 3.481742 4.193331 2.177601 3.309255 4.062394 4.546960 2.809417 5.404650 5.785304 6.158010 6.447300 7.919171 2.524255 3.060218 3.847768 3.732633 2.190187 0.000000 4.799568 3.943154 3.746732 2.186391 2.790762 3.519156 3.939041 1.108691 2.729376 3.989135 2.167429 4.354317 2.730676 3.989100 2.732514 3.984326 4.936537 4.949214 4.750215 6.197788 2.374314 3.833918 4.358123 5.043711 3.800821 1.768924 0.000000 4.295741 4.030950 3.463025 3.033735 2.214241 4.035475 4.475662 4.150481 2.876145 1.104407 5.425294 4.317223 2.701593 3.832012 6.560379 3.564389 4.486386 4.386541 4.469994 5.780665 2.487179 4.996668 3.893101 5.170493 5.234965 4.623129 3.975746 0.000000 5.541624 5.664686 2.805838 2.862933 2.194645 3.119642 3.544945 4.346319 3.006627 1.104778 5.493241 3.968881 3.603969 3.522521 6.848192 4.485412 4.432087 4.859746 6.008154 7.351813 3.096817 4.134098 2.598601 3.938219 4.546876 4.699194 4.623653 1.793999 0.000000 6.075918 5.522090 2.656142 3.582532 2.172405 4.117696 3.963164 4.693643 4.073886 1.105327 6.118349 3.180085 4.280686 4.983490 7.233763 5.302433 5.889659 6.039014 6.138601 7.424544 2.548323 5.212786 3.943750 4.422200 4.791794 4.771525 4.732879 1.791682 1.783296 0.000000 5.108755 5.322528 5.068812 2.849722 4.326654 3.491105 4.547919 2.180464 2.739521 5.352964 1.107251 6.070138 3.284846 3.110735 2.181062 4.021366 3.893143 4.304007 5.622926 6.976193 4.486646 3.094758 4.230574 5.460494 4.403769 3.091928 2.551037 5.369254 5.507178 6.336865 0.000000 6.681334 6.663899 4.500780 2.936990 4.305268 2.882074 3.578769 2.190498 3.578840 5.580142 1.108002 5.394683 4.510397 3.916405 2.175023 5.492033 5.030178 5.733789 7.135058 8.557916 4.593210 2.197410 3.827519 4.357527 3.157550 2.518667 3.091189 5.932167 5.665657 6.430570 1.775715 0.000000 8.940187 8.036228 2.114754 4.473089 3.459273 4.174409 2.749855 4.840146 5.880614 4.216576 6.059082 1.106246 6.593359 6.769541 6.838963 7.945265 8.100138 8.631298 8.930029 10.357365 3.670693 4.957479 4.543875 2.781538 2.922715 4.091761 5.337319 5.200210 4.566295 3.871941 6.838549 5.946395 0.000000 7.826576 6.695799 2.117366 4.166010 2.739509 4.460790 3.440858 4.580875 5.361716 3.234713 6.043344 1.105099 5.721883 6.464077 6.798462 7.031981 7.652546 7.912143 7.641061 8.988786 2.598385 5.420843 4.789982 3.869454 3.765676 4.029894 4.728116 4.019757 3.934101 2.687929 6.691656 6.242456 1.781871 0.000000 8.035785 6.851176 2.173067 3.835263 2.946289 4.054032 2.878694 3.692846 5.269205 4.120518 4.975526 1.120959 5.755726 6.393157 5.493638 7.158714 7.685958 8.030463 7.858828 9.273252 2.673753 4.755474 4.750483 3.496978 2.644611 2.815864 3.982436 4.864977 4.776217 4.002770 5.832028 5.104059 1.797621 1.798685 0.000000 2.795627 2.212102 4.427784 2.749773 2.959779 4.277568 5.019108 2.970887 2.189965 3.211686 3.908370 5.234982 1.090777 3.438615 4.718208 2.168828 3.916818 3.446122 2.801431 4.311178 2.683357 4.844382 4.623860 6.017916 5.346982 3.792205 2.296524 2.583153 3.848312 4.050220 3.666934 4.780383 6.282960 5.220234 5.254468 0.000000 5.323503 6.340737 4.617223 2.809870 4.035142 2.558400 4.081337 3.870603 2.180658 4.262916 3.862371 6.056845 3.439363 1.093797 5.372140 3.894639 2.168079 3.432093 6.325745 7.669454 4.882540 2.462890 2.227757 4.532394 4.693675 4.664187 4.505933 4.455612 3.713273 5.292837 3.379410 3.724029 6.604136 6.582665 6.430113 4.353237 0.000000 7.100467 6.826360 6.496072 4.836413 6.071000 5.274991 5.831181 3.526753 5.166053 7.380007 2.203739 7.100636 5.532618 5.628037 1.105536 6.277327 6.368969 6.677433 7.308733 8.525274 5.953719 4.698442 6.232228 6.698650 5.200531 3.815806 3.763779 7.481721 7.688283 8.215824 2.536235 2.512720 7.767124 7.838958 6.499533 5.580068 5.740398 0.000000 5.994969 5.293350 5.929116 4.283962 5.244766 5.200023 5.674916 2.830165 4.575276 6.497752 2.198107 6.406806 4.556057 5.409731 1.106312 5.376114 6.119256 6.116726 5.932917 7.139468 4.858527 4.982645 6.158434 6.701033 5.149369 3.197473 2.545719 6.445264 7.018811 7.269621 2.537629 3.102085 7.249637 6.945404 5.759148 4.318091 5.808489 1.787083 0.000000 7.378119 6.625883 5.421530 4.326063 5.200054 4.800065 4.909553 2.816953 5.115292 6.661927 2.201040 5.733351 5.496901 5.911880 1.106775 6.547231 6.905228 7.199444 7.373296 8.684852 4.924648 4.477284 5.878627 5.816739 4.108899 2.613226 3.063199 6.899129 7.124303 7.322806 3.108842 2.551029 6.378590 6.474917 4.978981 5.280638 6.019284 1.787429 1.785875 0.000000 4.539289 6.370149 6.783180 4.764740 5.862319 4.979187 6.491976 5.660769 3.452022 5.683262 5.480570 8.197458 3.921658 2.179346 6.774090 3.419370 1.095457 2.167799 5.868656 6.875420 6.534297 4.894606 4.578572 6.976821 7.100710 6.655450 5.932261 5.422697 5.149474 6.732604 4.594045 5.609131 8.856856 8.534637 8.566287 5.012267 2.492169 6.975132 6.939833 7.660375 0.000000 2.531207 4.802277 7.596487 5.484863 6.308106 6.323841 7.707024 6.135907 3.950675 5.961845 6.159097 8.834119 3.445586 3.454236 7.159909 2.170095 2.193531 1.093804 3.935447 4.607956 6.628309 6.466748 6.112565 8.417555 8.255635 7.215651 5.935859 5.258868 5.789019 6.949757 5.204402 6.704539 9.698379 8.930462 9.097300 4.332240 4.350153 7.467451 6.924380 8.119620 2.528577 0.000000 3.120163 2.799437 9.148654 7.468835 7.675155 8.957264 9.793359 7.324929 6.511722 7.554623 7.707899 9.738365 5.114415 7.186754 7.866189 4.441445 6.713357 5.395708 2.147229 1.104162 7.171672 9.335514 9.218334 10.802750 10.016176 8.139106 6.380969 6.558753 8.146485 8.161330 7.138954 8.745926 10.832983 9.483089 9.607724 4.786962 8.269333 8.392994 6.967936 8.601620 7.532348 5.293722 0.000000 3.144742 2.780064 8.821161 7.444620 7.349323 8.906874 9.661231 7.603918 6.503727 6.905162 8.270997 9.377983 5.099430 7.210160 8.665596 4.465321 6.765400 5.454395 2.147361 1.103840 6.892869 9.463097 9.015082 10.597615 10.042274 8.368268 6.702541 5.831341 7.491987 7.359738 7.763804 9.256784 10.445405 8.958506 9.412592 4.737440 8.294708 9.332693 7.860461 9.327066 7.601463 5.378741 1.777351 0.000000 2.409917 3.338192 9.162524 7.409249 7.663183 8.775978 9.773629 7.610443 6.205317 7.266551 7.991703 9.947655 4.877088 6.602833 8.454899 3.835565 5.865770 4.465708 2.173198 1.098736 7.394502 9.171567 8.828067 10.691829 10.170508 8.533324 6.828340 6.215524 7.652359 7.930887 7.277633 8.923613 10.998640 9.692523 10.006190 4.872154 7.687968 8.953687 7.714502 9.280655 6.547609 4.111321 1.801205 1.802771 0.000000 C17H25NO2 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 0 250.18739999999985 AuxInfo=1/0/N:15,10,20,12,11,17,14,18,8,6,7,13,5,19,9,16,4,3,2,1/CRV:6.3,7.3,8.3,12.3,14.3,15.3,16.3,19.1/rA:45OO1NCCCCCC3CCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s4;s4;s5;s8;s3;s9;s9;s11;s1s13;s14;s16s17;s1s2;s19;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4587307 0.2005179 0.1934643 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= 14535 NPrTT= 72885 LenC2= 13062 LenP2D= 41460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.93D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 246 246 246 246 246 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -866.382004497617 -866.532210597362 -0.150206099745 -866.589001392153 -0.056790794791 -866.012726075974 0.576275316178 -866.793136081423 -0.780410005449 -866.834770553880 -0.041634472457 -866.840597931290 -0.005827377411 -866.840829083609 -0.000231152318 -866.840879125487 -0.000050041878 -866.840884991900 -0.000005866414 -866.841332121291 -0.000447129391 -866.841332772104 -0.000000650813 -866.841332565111 0.000000206994 -866.841332984472 -0.000000419362 -866.841332992912 -0.000000008440 -866.841332994785 -0.000000001873 -866.841332995102 -0.000000000317 -866.841332995104 -0.000000000002 -866.841332995 18 8.623873409471e+02 -5.246331644779e+03 1.902736802752e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327060. IVT= 209560 IEndB= 209560 NGot= 939524096 MDV= 447103537 LenX= 447103537 LenY= 447040596 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500130593. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 3.15D+02 6.75D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.16D+02 3.08D+00. 135 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 4.00D-01 7.71D-02. 135 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.31D-04 9.62D-04. 69 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.09D-08 1.05D-05. 6 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.01D-12 1.05D-07. 1 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 6.36D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 616 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.510 3.103 170.966 0.367 -23.110 179.244 384.274 6.966 282.317 4.918 -78.328 329.165 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4704.600S Sun Nov 5 10:33:11 2017 -18.82071 -18.76846 -13.97294 -10.04225 -9.97217 -9.91897 -9.91571 -9.91397 -9.91243 -9.91095 -9.91071 -9.90907 -9.90473 -9.90276 -9.90250 -9.88952 -9.88689 -9.88470 -9.87714 -9.86525 -1.01749 -0.94692 -0.83653 -0.78474 -0.73712 -0.70620 -0.68990 -0.68125 -0.66725 -0.66668 -0.62664 -0.59536 -0.58227 -0.57476 -0.55111 -0.53380 -0.51336 -0.48906 -0.47441 -0.45253 -0.44424 -0.43260 -0.42608 -0.42530 -0.42356 -0.40035 -0.39720 -0.39072 -0.38233 -0.37373 -0.36706 -0.36553 -0.36306 -0.35817 -0.35240 -0.34172 -0.33360 -0.33247 -0.32821 -0.32263 -0.31723 -0.31475 -0.30882 -0.30215 -0.29443 -0.29043 -0.28723 -0.28531 -0.27253 -0.26473 -0.26139 -0.23194 -0.22244 -0.21255 -0.14451 -0.06309 -0.04162 -0.02138 0.05454 0.07515 0.08491 0.08981 0.09268 0.09770 0.10345 0.11173 0.11274 0.11538 0.11932 0.12435 0.13116 0.13253 0.13835 0.14060 0.14388 0.15245 0.15408 0.15731 0.16049 0.16853 0.16888 0.17108 0.17838 0.18146 0.18531 0.19125 0.19224 0.19836 0.20106 0.20681 0.21175 0.21778 0.22089 0.22585 0.22973 0.23659 0.24254 0.24402 0.24435 0.25079 0.25325 0.25763 0.26479 0.27306 0.27693 0.28146 0.29085 0.29520 0.30418 0.31122 0.31474 0.32109 0.32972 0.33803 0.34134 0.34579 0.35239 0.35743 0.36796 0.37129 0.37589 0.38627 0.39181 0.40023 0.40587 0.41245 0.41605 0.42493 0.43166 0.43662 0.44100 0.44981 0.45671 0.46493 0.47975 0.48775 0.49138 0.49811 0.50221 0.52448 0.53063 0.54874 0.55300 0.57322 0.58831 0.59552 0.59730 0.60884 0.62137 0.63896 0.64250 0.66934 0.68788 0.69843 0.72088 0.73582 0.73872 0.75818 0.78123 0.80076 0.81653 0.84014 0.84671 0.85128 0.87896 0.88966 0.89897 0.91232 0.92614 0.94794 0.95213 0.96230 0.97154 0.99004 1.00083 1.00939 1.02801 1.03658 1.04929 1.06031 1.07057 1.08025 1.08669 1.09159 1.10948 1.12459 1.12859 1.13043 1.14388 1.15394 1.16651 1.18357 1.18807 1.20000 1.22242 1.22840 1.23916 1.25390 1.26779 1.28655 1.31519 1.36272 1.39396 1.40522 1.46641 1.48709 1.52370 1.64253 1.66509 1.70796 22.34185 22.36202 22.52388 22.54921 22.55388 22.58563 22.59504 22.60372 22.62990 22.64773 22.66696 22.67413 22.69509 22.71685 22.72369 22.76206 22.79715 31.56245 41.50515 41.51815 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 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.288737 -0.231418 -0.079277 0.254008 -0.108369 -0.549318 -0.443022 -0.461312 0.461295 -0.707992 -0.383624 -0.645118 -0.506968 -0.427898 -0.698496 0.301388 -0.217751 -0.414684 0.262784 -0.758061 0.201196 0.224954 0.219413 0.226241 0.180583 0.220908 0.213028 0.227053 0.219076 0.211703 0.222632 0.197189 0.224054 0.226813 0.188711 0.308379 0.250740 0.216381 0.214332 0.207726 0.227421 0.256240 0.249864 0.249583 0.258351 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 O O N C C C C C C C C C C C C C C C C C -0.288737 -0.231418 -0.079277 0.254008 0.092827 -0.104952 -0.036199 -0.027376 0.461295 -0.050160 0.036197 -0.005540 -0.198589 -0.177158 -0.060057 0.301388 0.009670 -0.158444 0.262784 -0.000263 0.00000 -3.07227880e-01 4.08177180e-01 -1.15633281e-01 2.38509554e+02 3.10292583e+00 1.70966410e+02 3.67285101e-01 -2.31099749e+01 1.79243973e+02 -64.7504 -10.8899 -5.8120 -0.0011 -0.0008 -0.0004 6.6769 20.1640 33.8851 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -64.7475 20.1321 33.8615 43.0243 50.5230 61.7859 67.3693 93.7949 105.1962 116.8260 169.9524 176.7049 203.6755 224.1250 226.7559 249.5089 255.5006 262.0963 273.6837 282.2534 315.6047 325.2248 326.8332 347.7485 362.2989 432.5463 456.7992 468.6443 508.5395 528.5569 562.4941 586.1633 631.8140 649.6380 654.6631 696.2171 712.6552 740.2984 757.0277 780.6911 802.1810 834.1666 851.6694 884.0778 893.1254 908.9597 930.0794 937.6260 967.6485 979.5123 983.4764 987.9732 999.6552 1003.5982 1027.2301 1044.8840 1050.2947 1056.5076 1060.4812 1083.8674 1098.6725 1111.0559 1121.0774 1125.2658 1141.0050 1147.2121 1166.7105 1176.7249 1179.2138 1181.8506 1210.7082 1226.1226 1236.3781 1263.7521 1291.4005 1295.4938 1304.7513 1307.5640 1324.2539 1334.2492 1344.3116 1352.0628 1377.7653 1381.9338 1383.8898 1387.7987 1421.3036 1434.7812 1453.8041 1458.4908 1461.2107 1462.2486 1463.2428 1467.1717 1469.8308 1473.2136 1476.7150 1476.9940 1477.7422 1486.2931 1514.8301 1592.3972 1602.8161 1645.1163 2838.2316 2857.4992 2912.1630 2968.7403 2972.0604 2979.6149 2979.9326 2989.7583 3006.2837 3008.0548 3009.6842 3013.5052 3036.6292 3063.9608 3068.4922 3071.5543 3074.7548 3076.1631 3084.7229 3094.8576 3135.8334 3143.3464 3160.5331 3173.8015 3194.2147 1.0634 5.9032 3.9543 3.0671 2.2342 2.6233 3.6548 3.7997 3.2415 3.0491 1.3557 2.4517 2.0195 1.1656 1.3059 3.3294 3.2870 3.8743 2.4524 3.6180 2.8443 2.3006 4.5733 2.4439 3.8686 3.2168 3.1740 2.9810 4.4057 2.9996 3.3375 4.2659 3.9348 4.0839 4.7943 2.8417 2.2110 1.1790 2.7523 4.2612 1.6310 1.9067 1.7292 1.7830 2.9944 1.5331 1.8767 1.4026 2.5243 1.4215 1.9331 4.1019 1.8279 1.8265 1.8763 1.6041 2.0692 1.6582 1.9840 1.6890 1.3768 1.7962 2.2265 2.0940 2.1417 2.7491 1.4607 3.4296 1.8462 1.3515 2.7221 1.8613 1.7674 1.5105 1.3841 1.1993 1.4202 1.5851 1.5282 1.2844 1.4899 1.4911 6.0892 1.2504 1.2268 1.2121 2.8985 1.1696 1.0646 1.0459 1.0623 1.0640 1.0744 1.0643 1.0746 1.0738 1.2507 1.3361 1.2643 1.0776 1.0837 6.2603 6.7394 10.8978 1.0587 1.0712 1.0842 1.0495 1.0456 1.0530 1.0420 1.0813 1.0713 1.0367 1.0732 1.0927 1.1022 1.1002 1.1007 1.0999 1.1008 1.0997 1.1000 1.0972 1.0869 1.1009 1.0920 1.0980 1.0920 0.0026 0.0014 0.0027 0.0033 0.0034 0.0059 0.0098 0.0197 0.0211 0.0245 0.0231 0.0451 0.0494 0.0345 0.0396 0.1221 0.1264 0.1568 0.1082 0.1698 0.1669 0.1434 0.2878 0.1741 0.2992 0.3546 0.3902 0.3857 0.6713 0.4937 0.6222 0.8636 0.9254 1.0155 1.2106 0.8116 0.6616 0.3807 0.9293 1.5302 0.6184 0.7817 0.7390 0.8211 1.4073 0.7463 0.9565 0.7265 1.3926 0.8036 1.1016 2.3590 1.0763 1.0839 1.1665 1.0319 1.3449 1.0905 1.3146 1.1690 0.9792 1.3064 1.6487 1.5622 1.6428 2.1317 1.1715 2.7980 1.5125 1.1122 2.3509 1.6486 1.5918 1.4214 1.3600 1.1859 1.4245 1.5967 1.5790 1.3472 1.5863 1.6061 6.8102 1.4070 1.3843 1.3755 3.4498 1.4186 1.3257 1.3108 1.3364 1.3404 1.3553 1.3498 1.3679 1.3731 1.6069 1.7173 1.6266 1.4026 1.4652 9.3529 10.2010 17.3774 5.0248 5.1535 5.4176 5.4498 5.4416 5.5079 5.4517 5.6948 5.7043 5.5268 5.7278 5.8465 5.9882 6.0853 6.1063 6.1137 6.1319 6.1313 6.1668 6.1917 6.2972 6.4091 6.4267 6.5162 6.5643 1.3960 1.0920 1.6716 0.6565 0.0048 0.2822 0.4968 1.2502 0.7874 1.0872 1.4399 1.7906 2.6106 0.3530 0.5524 2.2540 3.2236 0.3284 0.5911 0.8217 2.8031 0.5625 1.7235 0.7493 1.3084 0.0704 5.8953 1.0215 14.9603 0.3629 2.7212 1.6115 1.4478 2.6067 2.7463 2.4979 28.5678 12.1778 6.0388 11.2652 38.5396 4.5651 7.1829 3.4750 36.1447 1.8484 5.2927 20.4463 8.5690 0.1451 4.6617 3.0457 12.9966 54.7492 4.8385 8.9509 2.6645 35.4198 5.0041 8.3315 2.2303 12.9163 10.9749 15.9836 42.0337 15.3421 16.3466 380.0922 72.0053 69.0571 38.0773 10.3133 30.2362 5.5119 5.4715 0.0216 11.0995 10.0762 10.4037 6.8740 5.2073 1.8256 2.1967 17.4488 55.7955 9.8677 37.9553 3.4066 18.5735 17.6122 1.7691 6.6046 13.7778 12.8307 10.3549 8.8000 44.3942 10.3922 6.5979 12.9445 8.1516 42.2518 26.0351 178.1162 100.5496 153.5618 49.4991 11.0705 42.2233 34.7296 27.4929 48.5046 63.7407 3.8572 48.5735 10.2616 22.8182 25.6981 71.9381 29.0236 65.7732 40.7639 32.7335 6.2406 10.5699 7.3275 13.1922 10.5552 4.1620 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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