Gaussian 09 GINC-KIMIK2020 CBGUSER 000175307 EM64L-G09RevD.01 21-Sep-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 194.16719999999992 0 1 AuxInfo=1/0/N:10,8,4,5,13,14,6,7,11,12,16,2,15,3,9,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.3,10.3,11.2,13.3,15.3,16.1/rA:35N1CCCCCCCC3CC3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s9;s9;s11;s12;s13s14;s1s15;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6091.inp" -scrdir="/scratch/" chk=000175307.chk nprocshared=4 mem=7500MB #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 000175307 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 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 4 5 8 17 6 7 9 18 6 19 20 7 21 22 23 24 25 26 10 27 28 11 12 29 30 31 13 32 14 33 15 34 15 35 16 1.1617 1.5343 1.5342 1.5277 1.0989 1.5379 1.5378 1.5179 1.0998 1.5284 1.0949 1.0974 1.5286 1.0976 1.0965 1.0971 1.0973 1.0972 1.0972 1.5163 1.0968 1.0966 1.3931 1.3929 1.0946 1.0938 1.0954 1.3951 1.0865 1.3949 1.0862 1.395 1.0874 1.395 1.0874 1.4291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 6 6 6 7 7 9 2 2 2 6 6 19 2 2 2 7 7 21 3 3 3 4 4 23 3 3 3 5 5 25 2 2 2 10 10 27 3 3 11 8 8 8 29 29 30 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 2 2 2 2 2 2 3 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 5 8 17 8 17 17 7 9 18 9 18 18 6 19 20 19 20 20 7 21 22 21 22 22 4 23 24 23 24 24 5 25 26 25 26 26 10 27 28 27 28 28 11 12 12 29 30 31 30 31 31 13 32 32 14 33 33 15 34 34 15 35 35 14 16 16 110.9116 110.6427 108.2088 110.6433 107.8842 108.4424 110.9126 111.8485 106.9766 111.8539 106.9828 107.976 111.6966 111.1236 110.0878 107.361 109.3274 107.0953 111.6916 109.9532 109.949 109.1714 109.1601 106.7859 111.4548 109.9906 110.8247 109.2626 108.6814 106.4855 111.4588 110.8426 110.0252 108.6547 109.2334 106.4833 111.3702 109.2801 110.899 108.7977 109.4731 106.8951 119.8627 119.8678 120.2695 111.6484 112.0879 109.6587 108.8627 107.6438 106.7244 119.8628 121.0061 119.1311 119.8666 121.3795 118.7538 120.0069 119.139 120.8541 120.0129 119.151 120.8361 119.9813 119.9742 120.0444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 1 1 16 16 15 15 34 34 -1 -2 180.003 estimate D2E/DX2|estimate D2E/DX2 180.0147 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 5 5 5 8 8 8 17 17 17 4 4 4 8 8 8 17 17 17 4 4 4 5 5 5 17 17 17 7 7 7 9 9 9 18 18 18 6 6 6 9 9 9 18 18 18 6 6 7 7 18 18 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 2 2 2 27 27 27 28 28 28 3 3 12 12 3 3 11 11 9 9 32 32 9 9 33 33 11 11 34 34 12 12 35 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 10 27 28 10 27 28 10 27 28 4 23 24 4 23 24 4 23 24 5 25 26 5 25 26 5 25 26 11 12 11 12 11 12 3 23 24 3 23 24 3 23 24 3 25 26 3 25 26 3 25 26 29 30 31 29 30 31 29 30 31 13 32 13 32 14 33 14 33 15 34 15 34 15 35 15 35 14 16 14 16 13 16 13 16 -54.959 -174.8264 66.6945 -178.1373 61.9954 -56.4837 63.1903 -56.6771 -175.1562 54.9527 -66.4068 176.2949 178.1306 56.7712 -60.5271 -63.3934 175.2472 57.9488 -58.6553 -178.8841 63.526 178.0112 57.7824 -59.8076 59.8752 -60.3536 -177.9435 -54.9276 -176.2702 66.2496 179.443 58.1004 -59.3798 61.405 -59.9376 -177.4177 54.9264 -66.232 176.2582 -179.4472 59.3944 -58.1154 -61.4024 177.4392 59.9294 -117.4383 62.4754 117.4516 -62.6348 0.0013 179.9149 55.3128 177.0781 -67.106 177.3698 -60.8648 54.951 -66.7788 54.9866 170.8024 -55.3104 67.1154 -177.102 66.5009 -171.0733 -55.2907 -177.1086 -54.6828 61.0998 -50.0507 72.3919 -169.2647 70.4621 -167.0952 -48.7519 -173.052 -50.6094 67.734 179.8927 -0.0692 -0.0206 -179.9825 -179.9029 0.0789 0.0104 179.9922 0.0067 -179.975 179.9693 -0.0124 0.0137 179.9871 -179.9686 0.0048 0.0173 -179.9548 179.9987 0.0266 -0.0275 179.9446 179.9996 -0.0283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8061 LenP2D= 26691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.57D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00433 0.00493 0.00525 0.00544 0.00601 0.01490 0.01743 0.01826 0.01940 0.02153 0.02154 0.02155 0.02156 0.02160 0.02164 0.02169 0.02170 0.03468 0.03577 0.03717 0.03876 0.03898 0.04538 0.04773 0.04841 0.04895 0.04982 0.05238 0.05468 0.05503 0.05649 0.05713 0.06075 0.07091 0.07768 0.07958 0.08138 0.08259 0.08313 0.08650 0.08912 0.09037 0.12171 0.12477 0.13437 0.14960 0.15473 0.15987 0.15996 0.16000 0.16003 0.16005 0.16070 0.16913 0.17989 0.20302 0.22035 0.22817 0.23091 0.23712 0.24992 0.25746 0.26831 0.27485 0.28125 0.28322 0.28949 0.29666 0.30343 0.30684 0.32158 0.33724 0.33855 0.33883 0.33964 0.33982 0.33990 0.33996 0.34022 0.34051 0.34083 0.34130 0.34226 0.34283 0.34340 0.35091 0.35112 0.35200 0.35241 0.36249 0.41102 0.42198 0.42802 0.45072 0.46475 0.46750 0.48450 1.25127 RFO step: Lambda=-3.23147055D-07. 1 2 3 0.00221691 0.00000288 0.00000000 0.00000214 0.00000021 0.00000021 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 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 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 2.26108 2.92943 2.93114 2.92868 2.10498 2.94391 2.94127 2.87912 2.09915 2.92149 2.09135 2.10005 2.91988 2.09965 2.09412 2.09219 2.09654 2.09649 2.09215 2.91878 2.09677 2.09818 2.68241 2.68760 2.09135 2.08861 2.08899 2.66198 2.07197 2.65765 2.07107 2.68621 2.06869 2.68974 2.06884 2.71998 1.91327 1.96711 1.88078 1.93624 1.87996 1.88337 1.91570 1.95429 1.87177 1.96113 1.87172 1.88487 1.95919 1.92633 1.89644 1.90773 1.90938 1.86215 1.96281 1.89882 1.91610 1.90857 1.91440 1.86022 1.94874 1.91366 1.90409 1.92570 1.90829 1.86117 1.94479 1.90683 1.91324 1.90787 1.92710 1.86206 1.99852 1.89368 1.90095 1.89936 1.91293 1.85276 2.10976 2.11451 2.05889 1.93510 1.95376 1.93823 1.87957 1.87972 1.87429 2.12035 2.08018 2.08265 2.11740 2.08961 2.07617 2.09278 2.10438 2.08603 2.09565 2.10395 2.08359 2.08129 2.10108 2.10082 3.14208 3.14258 -0.95584 -3.08874 1.15824 -3.12158 1.02871 -1.00749 1.08552 -1.04738 -3.08359 0.95932 -1.15772 3.09595 -3.14021 1.02594 -1.00358 -1.08255 3.08359 1.05407 -1.15348 3.00444 0.99488 2.97668 0.85142 -1.15814 0.92110 -1.20416 3.06946 -0.96594 -3.10564 1.14525 3.12658 0.98688 -1.04541 1.06190 -1.07781 -3.11010 0.96503 -1.14493 3.10356 -3.13142 1.04182 -0.99288 -1.06284 3.11039 1.07569 -2.02781 1.10711 2.08989 -1.05837 0.02907 -3.11919 0.98225 3.11506 -1.12649 3.12567 -1.02471 1.01693 -1.12438 1.00842 3.05006 -0.98478 1.12456 -3.11533 1.12667 -3.04717 -1.00387 -3.12237 -1.01302 1.03027 -0.98414 1.11517 -3.07328 1.13801 -3.04587 -0.95112 -3.12603 -1.02673 1.06802 3.13570 -0.00485 0.00057 -3.13998 -3.13639 0.00518 -0.00127 3.14029 0.00032 -3.14131 3.14086 -0.00077 0.00109 -3.14105 -3.14048 0.00057 -0.00053 3.14126 3.14110 -0.00029 -0.00017 3.14123 -3.14123 0.00017 0.00011 -0.00005 0.00001 -0.00002 0.00002 -0.00003 -0.00012 0.00013 0.00002 0.00007 0.00002 0.00000 0.00005 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00006 0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00002 0.00003 0.00006 0.00000 0.00008 0.00000 -0.00003 0.00000 -0.00005 0.00000 0.00006 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00003 -0.00006 0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00004 0.00002 -0.00002 0.00000 -0.00002 -0.00005 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00001 0.00001 0.00006 -0.00006 -0.00004 -0.00021 0.00029 0.00004 0.00021 0.00003 -0.00007 0.00016 -0.00005 0.00004 0.00006 -0.00001 0.00001 0.00006 0.00017 0.00004 -0.00012 0.00002 -0.00006 -0.00008 0.00004 0.00014 0.00029 -0.00007 0.00033 -0.00005 -0.00001 0.00003 -0.00005 0.00003 0.00020 0.00008 -0.00031 0.00012 0.00017 0.00002 -0.00006 0.00030 -0.00025 -0.00012 0.00010 -0.00003 -0.00002 0.00011 -0.00004 0.00010 -0.00023 0.00001 0.00004 0.00004 0.00027 -0.00016 0.00013 -0.00029 0.00001 0.00012 -0.00011 0.00033 -0.00023 0.00000 -0.00011 0.00025 0.00041 -0.00010 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0.00006 0.00036 0.00004 -0.00005 0.00027 -0.00005 0.00007 0.00008 -0.00004 -0.00004 0.00011 0.00026 0.00002 -0.00009 -0.00008 -0.00015 -0.00006 0.00004 0.00015 0.00025 -0.00004 0.00031 -0.00003 -0.00011 0.00001 -0.00017 0.00001 0.00023 0.00027 -0.00026 0.00026 -0.00025 0.00014 -0.00014 0.00058 -0.00065 -0.00009 0.00045 0.00006 -0.00036 0.00001 0.00002 0.00010 -0.00026 -0.00009 0.00024 -0.00010 0.00039 -0.00003 -0.00001 -0.00035 0.00012 0.00011 0.00005 0.00027 -0.00034 -0.00007 -0.00002 0.00008 0.00059 0.00013 -0.00043 -0.00033 -0.00003 -0.00004 -0.00006 -0.00007 -0.00020 0.00005 0.00033 -0.00007 -0.00011 0.00018 0.00003 0.00013 -0.00013 0.00027 -0.00008 -0.00022 -0.00012 0.00030 -0.00018 -0.00011 0.00032 -0.00022 -0.00003 -0.00028 0.00031 -0.00004 -0.00034 0.00038 0.00012 -0.00010 -0.00002 -0.00001 -0.00340 0.00025 0.00057 0.00021 0.00056 0.00088 0.00052 0.00072 0.00104 0.00068 -0.00003 -0.00022 -0.00057 -0.00034 -0.00053 -0.00088 -0.00057 -0.00076 -0.00111 -0.00131 -0.00099 -0.00132 -0.00129 -0.00097 -0.00130 -0.00124 -0.00092 -0.00125 0.00073 0.00105 0.00089 0.00018 0.00050 0.00034 0.00105 0.00137 0.00122 -0.00046 -0.00036 -0.00073 -0.00053 -0.00044 -0.00081 -0.00068 -0.00059 -0.00096 0.00433 0.00333 0.00371 0.00272 0.00361 0.00261 -0.00087 -0.00097 -0.00124 -0.00103 -0.00113 -0.00139 -0.00094 -0.00104 -0.00131 0.00033 0.00083 0.00034 0.00074 0.00125 0.00076 0.00068 0.00119 0.00070 -0.00372 -0.00327 -0.00355 -0.00397 -0.00351 -0.00380 -0.00365 -0.00319 -0.00348 -0.00091 -0.00104 0.00005 -0.00008 0.00092 0.00098 -0.00004 0.00002 -0.00009 -0.00006 0.00003 0.00007 0.00008 0.00005 0.00002 -0.00001 0.00013 0.00023 0.00009 0.00019 -0.00012 -0.00022 -0.00009 -0.00019 2.26109 2.92933 2.93114 2.92877 2.10500 2.94375 2.94061 2.87973 2.09921 2.92184 2.09139 2.10000 2.92015 2.09959 2.09419 2.09227 2.09650 2.09645 2.09225 2.91904 2.09679 2.09809 2.68234 2.68746 2.09129 2.08865 2.08914 2.66223 2.07193 2.65797 2.07105 2.68610 2.06871 2.68957 2.06885 2.72021 1.91354 1.96685 1.88104 1.93598 1.88010 1.88323 1.91629 1.95364 1.87168 1.96158 1.87178 1.88451 1.95920 1.92635 1.89654 1.90747 1.90929 1.86239 1.96271 1.89921 1.91607 1.90856 1.91405 1.86034 1.94885 1.91370 1.90436 1.92536 1.90822 1.86115 1.94487 1.90742 1.91337 1.90744 1.92677 1.86202 1.99848 1.89363 1.90088 1.89917 1.91298 1.85310 2.10969 2.11440 2.05907 1.93513 1.95389 1.93810 1.87984 1.87964 1.87407 2.12023 2.08048 2.08247 2.11729 2.08994 2.07596 2.09275 2.10410 2.08634 2.09561 2.10361 2.08396 2.08141 2.10098 2.10080 3.14207 3.13918 -0.95559 -3.08817 1.15845 -3.12102 1.02959 -1.00697 1.08623 -1.04634 -3.08291 0.95929 -1.15793 3.09538 -3.14055 1.02540 -1.00447 -1.08312 3.08284 1.05296 -1.15480 3.00344 0.99355 2.97539 0.85044 -1.15944 0.91986 -1.20508 3.06821 -0.96521 -3.10459 1.14614 3.12676 0.98738 -1.04507 1.06295 -1.07643 -3.10888 0.96457 -1.14529 3.10283 -3.13195 1.04137 -0.99369 -1.06353 3.10980 1.07473 -2.02349 1.11044 2.09360 -1.05566 0.03268 -3.11658 0.98138 3.11408 -1.12773 3.12464 -1.02584 1.01554 -1.12532 1.00738 3.04876 -0.98446 1.12539 -3.11499 1.12742 -3.04592 -1.00311 -3.12168 -1.01183 1.03097 -0.98786 1.11190 -3.07683 1.13404 -3.04938 -0.95492 -3.12968 -1.02992 1.06454 3.13478 -0.00589 0.00062 -3.14005 -3.13546 0.00617 -0.00132 3.14031 0.00022 -3.14137 3.14090 -0.00070 0.00117 -3.14100 -3.14046 0.00056 -0.00040 3.14149 3.14120 -0.00010 -0.00029 3.14101 -3.14131 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000025 0.008700 0.002217 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.605173e-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 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 4 5 8 17 6 7 9 18 6 19 20 7 21 22 23 24 25 26 10 27 28 11 12 29 30 31 13 32 14 33 15 34 15 35 16 1.1965 1.5502 1.5511 1.5498 1.1139 1.5579 1.5565 1.5236 1.1108 1.546 1.1067 1.1113 1.5451 1.1111 1.1082 1.1071 1.1094 1.1094 1.1071 1.5445 1.1096 1.1103 1.4195 1.4222 1.1067 1.1052 1.1054 1.4087 1.0964 1.4064 1.096 1.4215 1.0947 1.4233 1.0948 1.4394 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001 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 4 4 4 5 5 8 6 6 6 7 7 9 2 2 2 6 6 19 2 2 2 7 7 21 3 3 3 4 4 23 3 3 3 5 5 25 2 2 2 10 10 27 3 3 11 8 8 8 29 29 30 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 2 2 2 2 2 2 3 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 5 8 17 8 17 17 7 9 18 9 18 18 6 19 20 19 20 20 7 21 22 21 22 22 4 23 24 23 24 24 5 25 26 25 26 26 10 27 28 27 28 28 11 12 12 29 30 31 30 31 31 13 32 32 14 33 33 15 34 34 15 35 35 14 16 16 109.6223 112.707 107.7609 110.9381 107.7139 107.9092 109.7617 111.9724 107.2447 112.3644 107.2418 107.9951 112.2532 110.3706 108.6582 109.305 109.3993 106.6935 112.4609 108.7943 109.7845 109.3532 109.687 106.5828 111.6546 109.6445 109.0964 110.3343 109.3371 106.6369 111.428 109.2534 109.6208 109.3128 110.415 106.6881 114.5069 108.5 108.9162 108.8254 109.6027 106.1555 120.8805 121.1525 117.966 110.8731 111.9421 111.0523 107.6913 107.7001 107.3889 121.4873 119.1856 119.327 121.318 119.7261 118.9559 119.9074 120.5719 119.5207 120.0721 120.5473 119.3807 119.2491 120.3829 120.368 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 1 16 15 34 -1 180.0279 -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 5 5 5 8 8 8 17 17 17 4 4 4 8 8 8 17 17 17 4 4 4 5 5 5 17 17 17 7 7 7 9 9 9 18 18 18 6 6 6 9 9 9 18 18 18 6 6 7 7 18 18 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 2 2 2 27 27 27 28 28 28 3 3 12 12 3 3 11 11 9 9 32 32 9 9 33 33 11 11 34 34 12 12 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 10 27 28 10 27 28 10 27 28 4 23 24 4 23 24 4 23 24 5 25 26 5 25 26 5 25 26 11 12 11 12 11 12 3 23 24 3 23 24 3 23 24 3 25 26 3 25 26 3 25 26 29 30 31 29 30 31 29 30 31 13 32 13 32 14 33 14 33 15 34 15 34 15 35 15 35 14 16 14 16 13 16 13 -54.7657 -176.9716 66.3623 -178.8532 58.941 -57.7252 62.1956 -60.0103 -176.6764 54.9651 -66.3324 177.3846 -179.9207 58.7818 -57.5011 -62.0258 176.6768 60.3938 -66.0898 172.1416 57.0023 170.5512 48.7826 -66.3567 52.7751 -68.9935 175.8671 -55.3442 -177.9404 65.618 179.1401 56.5439 -59.8977 60.8424 -61.7537 -178.1954 55.292 -65.5994 177.821 -179.417 59.6916 -56.888 -60.8965 178.2121 61.6326 -116.1851 63.4327 119.7418 -60.6403 1.6656 -178.7165 56.2789 178.4796 -64.5431 179.088 -58.7113 58.266 -64.4223 57.7784 174.7558 -56.4238 64.4327 -178.4952 64.5537 -174.5897 -57.5177 -178.8984 -58.0419 59.0302 -56.3872 63.8943 -176.0858 65.2033 -174.5152 -54.4953 -179.1086 -58.8271 61.1928 179.6622 -0.2778 0.0325 -179.9075 -179.7017 0.297 -0.073 179.9256 0.0183 -179.9838 179.9583 -0.0438 0.0623 -179.9686 -179.9363 0.0327 -0.0301 179.9812 179.972 -0.0167 -0.0096 179.9792 -179.979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.16719999999992 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7.312631 8.679693 2.505603 3.788330 0.000000 9.596670 2.177229 2.843341 1.111296 2.810334 2.183195 3.388649 2.795493 4.238996 3.535786 4.975013 5.189744 6.330601 6.499565 7.000070 8.415020 3.083231 2.601615 1.779414 0.000000 9.607706 2.179647 2.837796 2.812204 1.111086 3.383438 2.181696 2.772923 4.237746 4.263946 4.993771 5.175735 6.349990 6.492369 7.007482 8.424532 3.084504 2.594856 3.826294 2.631042 0.000000 9.863212 2.190327 3.520841 3.499727 1.108162 3.978758 2.183831 2.776885 4.734922 4.175098 5.771663 5.240788 6.990304 6.552452 7.337351 8.708474 2.500146 3.787301 4.353264 3.820761 1.779141 0.000000 7.523654 3.528909 2.193702 2.192120 3.977534 1.107140 3.509838 4.766254 2.776633 5.261843 3.531800 3.458861 4.619912 4.561772 5.061201 6.388913 3.816977 2.504073 2.513299 2.511027 4.211605 5.027731 0.000000 7.567059 2.848719 2.188298 2.181012 3.382377 1.109443 2.822225 4.283012 2.795355 4.746767 4.061448 2.879302 5.053947 4.153551 5.100011 6.430790 2.631322 3.083992 2.496287 3.096731 4.065283 4.212089 1.777630 0.000000 7.587752 2.851099 2.189095 3.388097 2.179931 2.824066 1.109416 4.266919 2.802264 5.312321 4.092163 2.862558 5.085783 4.149808 5.117662 6.450231 2.632888 3.084337 4.216041 4.069956 3.095156 2.500262 3.832499 2.645599 0.000000 7.555913 3.531996 2.192149 3.983244 2.192383 3.509883 1.107116 4.742761 2.785153 6.087659 3.586481 3.433995 4.674233 4.554344 5.088156 6.419002 3.819152 2.501577 5.031546 4.216416 2.508987 2.522377 4.354842 3.830949 1.778179 0.000000 11.804445 2.173535 5.006872 3.519185 2.688816 4.736628 4.154946 1.109563 6.440759 2.173197 7.517917 6.965005 8.830457 8.358313 9.212394 10.625153 2.543297 5.156637 3.862455 3.761803 2.968966 2.446493 5.650045 4.970117 4.395435 4.803008 0.000000 11.629757 2.179525 4.614875 2.793378 2.837764 4.227916 4.259149 1.110310 6.137009 2.183833 7.010278 6.941078 8.396368 8.335611 8.994584 10.433526 3.085489 4.453315 3.134805 2.547846 2.600938 3.191636 4.897740 4.797014 4.824664 4.942205 1.774681 0.000000 12.116139 2.847576 5.706830 3.554862 4.225870 4.757584 5.280679 2.197379 6.999226 1.106692 8.222701 7.239128 9.438812 8.586214 9.610046 10.971143 2.566086 6.109372 3.145009 4.174821 4.781691 4.332306 5.475893 4.635440 5.189268 6.241285 2.556768 3.109444 0.000000 12.049696 2.920512 5.453805 2.929017 4.377430 4.351785 5.439002 2.209746 6.815484 1.105243 7.851021 7.318277 9.128130 8.668214 9.502464 10.888341 3.183827 5.603725 2.296477 3.190672 4.602313 4.834022 4.795596 4.557900 5.640783 6.417395 3.107944 2.542452 1.785985 0.000000 13.279032 3.554635 6.485873 4.196320 4.741961 5.663353 6.081123 2.198709 7.927303 1.105445 8.997043 8.423830 10.316020 9.813670 10.693963 12.102961 3.780776 6.601641 3.871783 4.375521 4.922227 4.821710 6.291146 5.846957 6.266267 6.924596 2.489447 2.544351 1.786247 1.781529 0.000000 5.733485 5.639903 2.758453 4.913135 4.943645 3.847127 3.890537 6.902848 2.175999 7.987186 1.096439 3.430618 2.167828 3.915811 3.440034 4.647462 6.142053 2.330892 5.768740 4.718639 4.750467 5.822350 3.679363 4.529200 4.569348 3.756792 7.461244 6.750400 8.341273 7.792502 8.906040 0.000000 5.727004 4.535627 2.776251 4.353522 4.321987 3.057642 3.015432 6.069742 2.183946 6.781306 3.433345 1.095965 3.918622 2.161353 3.438426 4.642854 4.146491 3.836596 4.894118 5.122933 5.094323 4.853825 3.560636 2.435508 2.382797 3.500302 6.442829 6.630735 6.525184 6.814319 7.852017 4.343019 0.000000 3.549509 7.768346 4.739390 7.044916 7.073593 5.705818 5.744695 9.161894 3.458675 10.172594 2.179759 3.917409 1.094706 3.445553 2.180020 2.704368 8.045023 4.687893 7.786015 7.035487 7.063875 7.841265 5.411797 6.044380 6.084618 5.482630 9.681813 9.137432 10.375164 9.959753 11.158445 2.502511 5.013309 0.000000 3.547469 6.998791 4.742675 6.658650 6.645343 5.198600 5.183695 8.542687 3.457931 9.246698 3.914148 2.177499 3.444366 1.094783 2.180245 2.703500 6.637793 5.585507 7.154049 7.305608 7.291818 7.142572 5.325619 4.676614 4.661704 5.302732 8.911224 9.040966 8.970570 9.205851 10.327450 5.010579 2.493441 4.347142 0.000000 2.0462037 0.1804877 0.1791686 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= 190 190 190 191 192 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8009 LenP2D= 26433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.22D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -636.517088316043 -636.594646860918 -0.077558544875 -636.771001621191 -0.176354760273 -636.047339691927 0.723661929264 -636.752099106355 -0.704759414429 -636.847115205035 -0.095016098680 -636.847423887133 -0.000308682098 -636.847570642116 -0.000146754983 -636.847587713208 -0.000017071092 -636.847904029179 -0.000316315971 -636.847904061329 -0.000000032150 -636.847904222212 -0.000000160883 -636.847904399939 -0.000000177728 -636.847904437933 -0.000000037994 -636.847904438776 -0.000000000843 -636.847904438890 -0.000000000114 -636.847904438923 -0.000000000033 -636.847904439 17 6.343334135129e+02 -3.507975661170e+03 1.221538790446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 983040000 MDV= 788826842 LenX= 788826842 LenY= 788787197 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.25054297e+00 -2.49179773e-01 -1.60250405e-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 7 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 0.074667596 0.009414568 0.007133217 -0.002384882 -0.008275002 -0.007433061 0.005751603 0.000941552 0.001045208 0.005769734 0.003235908 0.002726825 0.002804885 0.002375003 0.001046252 -0.000569971 0.000300731 -0.003015506 -0.001119339 -0.004221631 0.001869883 0.001220287 0.002838038 0.005738827 -0.030511876 -0.005322816 -0.004688211 -0.014090292 0.002316513 -0.003097801 0.008716346 -0.004086945 -0.005830055 0.007629573 0.007402279 0.008997077 0.000581275 -0.011703200 -0.015060406 -0.007427115 0.011101374 0.014699158 0.017976692 0.001716228 0.001025931 -0.064031457 -0.008082716 -0.006096991 0.000633600 0.005735296 0.006562016 -0.001148673 -0.004354262 -0.005453569 -0.005585746 0.004826770 -0.001063147 -0.002876784 -0.005496260 -0.005762901 -0.002596142 -0.004376514 -0.006431548 -0.004017037 -0.003098783 0.005656077 0.004466669 0.002487562 -0.004947021 0.002955392 0.003601293 0.006346537 0.003005028 0.005497904 0.004994028 0.004987239 -0.005025251 0.000936227 -0.002396157 -0.004856128 0.006018841 0.000773574 -0.005959104 -0.005376963 0.002016614 0.005520801 0.004324667 0.001991953 0.003788908 -0.005051330 -0.007951090 0.001655518 0.000110889 -0.003998968 -0.003090039 -0.003717426 -0.005040215 0.001960783 0.002830660 0.005380422 -0.001184367 -0.001857033 0.004417265 0.002415987 0.002820653 0.074667596 0.011492076 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -636.859178886540 -636.859232173330 -0.000053286790 -636.859231152075 0.000001021255 -636.859232411504 -0.000001259429 -636.859232488301 -0.000000076797 -636.859232496919 -0.000000008617 -636.859232497748 -0.000000000829 -636.859232497797 -0.000000000050 -636.859232497820 -0.000000000023 -636.859232498 9 6.333238887572e+02 -3.475191341734e+03 1.205733746487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 983040000 MDV= 788826842 LenX= 788826842 LenY= 788787197 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.014058 -9.953439 -9.947235 -9.932496 -9.931002 -9.930884 -9.922576 -9.922204 -9.915651 -9.901031 -9.900028 -9.899948 -9.894711 -9.894232 -9.893020 -9.884468 -0.836251 -0.802324 -0.766554 -0.729058 -0.696778 -0.694244 -0.674201 -0.651208 -0.595078 -0.570709 -0.559326 -0.549968 -0.517241 -0.509114 -0.499953 -0.445038 -0.438486 -0.413245 -0.407094 -0.402067 -0.393600 -0.392692 -0.378134 -0.368693 -0.367411 -0.358427 -0.344208 -0.335711 -0.331084 -0.319987 -0.310439 -0.306767 -0.305274 -0.299008 -0.296485 -0.292803 -0.286977 -0.276565 -0.262957 -0.260471 -0.246947 -0.229285 -0.080114 -0.056793 -0.012566 0.026583 0.065321 0.077717 0.086351 0.090586 0.092753 0.096301 0.099085 0.101727 0.114635 0.127780 0.131456 0.136679 0.145533 0.149148 0.150497 0.155487 0.159013 0.161816 0.166444 0.176322 0.186358 0.191013 0.192824 0.199818 0.206539 0.210538 0.213346 0.216449 0.223424 0.227147 0.239245 0.249008 0.255291 0.266837 0.271299 0.275711 0.284276 0.288147 0.291993 0.295347 0.300949 0.319851 0.324188 0.329920 0.334541 0.342250 0.348186 0.354385 0.365341 0.370078 0.379074 0.381209 0.387755 0.397110 0.407616 0.409768 0.418319 0.429164 0.435204 0.439158 0.447971 0.455412 0.472172 0.479212 0.483560 0.498225 0.499961 0.514254 0.525101 0.534006 0.545338 0.550058 0.596797 0.605577 0.619410 0.625111 0.656299 0.676241 0.680479 0.701246 0.739856 0.742674 0.749196 0.799082 0.824547 0.843807 0.850965 0.879813 0.905399 0.920607 0.940730 0.956939 0.969476 0.980896 1.001256 1.011554 1.031238 1.043120 1.045862 1.062742 1.068649 1.084621 1.099027 1.113773 1.139310 1.164129 1.174262 1.184584 1.188273 1.200714 1.223804 1.238844 1.280531 1.333176 1.344520 1.373126 1.441837 1.455513 1.481356 1.503652 22.307728 22.471518 22.518377 22.555815 22.572537 22.597146 22.605082 22.640877 22.656555 22.673228 22.683200 22.698385 22.702080 22.724591 22.768242 31.485070 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0.00838 0.01558 -0.00057 -0.00518 0.00194 -0.02812 -0.00839 0.08765 0.02052 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.16044 0.82963 0.95248 0.76492 1.05761 0.82611 0.81957 0.16130 0.22806 0.22521 1.17435 0.81415 0.72430 0.54253 0.86349 0.86917 0.87530 -0.02745 0.02807 0.07756 1.17430 0.81400 0.71949 0.63964 0.85599 0.88185 0.89064 -0.00558 0.09821 0.12619 1.17429 0.81418 0.72130 0.64371 0.86226 0.91462 0.88071 0.08470 0.22331 0.14461 1.17430 0.81417 0.72143 0.64368 0.86189 0.87890 0.91435 0.08436 0.14112 0.22538 1.17431 0.81417 0.72211 0.64772 0.86660 0.86658 0.91854 0.08467 0.13188 0.23809 1.17431 0.81417 0.72206 0.64626 0.86942 0.91274 0.87076 0.09316 0.22575 0.13512 1.17431 0.81422 0.72305 0.63989 0.86085 0.87461 0.91599 0.09104 0.11935 0.19283 1.17445 0.81386 0.75921 0.42118 0.91899 0.80120 0.84444 -0.15100 -0.00506 -0.13081 1.17425 0.81436 0.72394 0.68938 0.90394 0.88093 0.91736 0.20553 0.16533 0.23780 1.17439 0.81400 0.75164 0.56680 0.91805 0.82860 0.86835 0.09264 0.23290 0.21526 1.17436 0.81400 0.75097 0.54626 0.92604 0.82677 0.86746 0.09761 0.19859 0.17754 1.17441 0.81399 0.75414 0.56808 0.93455 0.81238 0.85522 0.12907 0.17583 0.14911 1.17440 0.81398 0.75255 0.58470 0.92134 0.81996 0.86227 0.07997 0.20591 0.18173 1.17430 0.81409 0.75415 0.39732 0.86596 0.86843 0.89440 -0.10070 0.02939 -0.08948 1.17460 0.81363 0.78733 0.33490 0.95139 0.78910 0.78699 0.14318 0.23322 0.24740 0.51520 0.30019 0.51642 0.27692 0.51566 0.27081 0.51263 0.29641 0.51270 0.29383 0.51446 0.28247 0.51453 0.26717 0.51429 0.28632 0.51456 0.28622 0.51456 0.26790 0.51435 0.28758 0.51342 0.29055 0.51064 0.27952 0.51259 0.26836 0.51095 0.27207 0.51535 0.24286 0.51571 0.24656 0.51365 0.23193 0.51377 0.23281 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 N 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 -0.025343 0.058523 -0.194728 -0.463709 -0.459573 -0.464660 -0.463739 -0.406136 0.553537 -0.712820 -0.462626 -0.379598 -0.366788 -0.396823 0.392127 -0.261733 0.184607 0.206656 0.213533 0.190962 0.193468 0.203065 0.218298 0.199395 0.199222 0.217546 0.198069 0.196028 0.209835 0.219047 0.216985 0.241800 0.237729 0.254420 0.253425 0.00000 -2.30268357e+00 -2.52683243e-01 -1.71651559e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8528 -0.6423 -0.4363 5.9041 -134.8787 -95.8942 -92.9685 -3.4850 -3.4731 4.6473 -26.9648 12.0196 14.9453 -3.4850 -3.4731 4.6473 -238.3193 -2.9275 -0.0311 22.1659 -29.2976 -19.9729 25.7658 -1.7040 -0.6347 9.5003 -9561.5897 -511.5402 -439.1781 -120.8239 -148.4479 39.6327 1.7425 -5.5252 11.1187 -1340.2322 -1289.1238 -142.0167 24.4074 -0.6616 12.1457 0 -636.8592325 5.316E-9 6.646E-5 -20.0477054,8.9362611,11.1114442,-2.591001,-2.5821905,3.4551315 C01 [X(C15H19N1)] -2.3026836 -0.2526832 -0.1716516 @ 0.000113092 -0.000010107 0.000032014 0.000127979 0.000042723 -0.000033547 -0.000300236 -0.000041862 0.000164143 -0.000153826 -0.000023543 -0.000027224 -0.000139365 -0.000040657 -0.000034645 0.000175647 -0.000036173 0.000023051 0.000170871 0.000102162 -0.000127561 -0.000007913 -0.000087175 -0.000010906 0.000198199 0.000024823 0.000013194 0.000017737 0.000079816 -0.000013491 -0.000113240 0.000023555 -0.000010167 -0.000132664 -0.000035010 -0.000039575 0.000116356 0.000028613 0.000035844 0.000157566 0.000001148 -0.000016016 -0.000143417 -0.000027953 0.000021394 -0.000055223 0.000049096 -0.000028663 -0.000033542 0.000017990 0.000014219 0.000031807 -0.000019547 -0.000009475 0.000007580 0.000021198 0.000008162 0.000017515 -0.000008552 -0.000002014 0.000023507 -0.000012803 0.000011870 0.000011226 0.000005091 0.000027251 -0.000017240 0.000003394 -0.000029893 -0.000013248 0.000008250 -0.000015481 -0.000041477 -0.000015026 0.000017612 -0.000015712 -0.000029560 0.000018832 0.000024106 0.000013741 0.000025013 0.000018209 0.000005422 -0.000005372 -0.000012682 -0.000013618 -0.000001987 -0.000001667 0.000003444 -0.000025217 -0.000023494 -0.000020322 -0.000016712 0.000023595 -0.000014992 0.000007756 0.000015682 0.000011569 0.000015704 -0.000014125 -0.000015674 -0.000000447 -0.000031604 0.000010536 0.000012332 194.16719999999992 AuxInfo=1/0/N:10,8,4,5,13,14,6,7,11,12,16,2,15,3,9,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.3,10.3,11.2,13.3,15.3,16.1/rA:35N1CCCCCCCC3CC3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s9;s9;s11;s12;s13s14;s1s15;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000175307 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 194.16719999999992 0 1 AuxInfo=1/0/N:10,8,4,5,13,14,6,7,11,12,16,2,15,3,9,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.3,10.3,11.2,13.3,15.3,16.1/rA:35N1CCCCCCCC3CC3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s9;s9;s11;s12;s13s14;s1s15;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9190.inp" -scrdir="/scratch/" chk=000175307-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 000175307 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 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000445 0.000129 0.078156 0.029220 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.975288e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 999.2744756580 198 460 198 58 58 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 35 35 35 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 0 194.16719999999992 AuxInfo=1/0/N:10,8,4,5,13,14,6,7,11,12,16,2,15,3,9,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.3,10.3,11.2,13.3,15.3,16.1/rA:35N1CCCCCCCC3CC3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s9;s9;s11;s12;s13s14;s1s15;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.836729 0.000000 7.018308 3.030036 0.000000 9.256143 1.550186 2.567960 0.000000 9.268679 1.551095 2.562652 2.534544 0.000000 7.733802 2.570661 1.557851 1.545983 2.971022 0.000000 7.751188 2.573835 1.556454 2.977141 1.545134 2.547370 0.000000 11.368590 1.549792 4.463334 2.580646 2.554573 3.956752 3.941085 0.000000 5.494761 4.451346 1.523566 3.924550 3.924337 2.554269 2.558982 5.939267 0.000000 12.209345 2.602564 5.499577 3.188864 3.952756 4.607927 5.169401 1.544550 6.904320 0.000000 4.915977 5.588857 2.560492 4.922968 4.942425 3.627912 3.658687 6.989340 1.419471 8.012416 0.000000 4.915649 4.988379 2.566292 4.613283 4.599233 3.173914 3.156984 6.536511 1.422219 7.358072 2.435370 0.000000 3.572105 6.879227 3.862808 6.212692 6.233075 4.813486 4.843403 8.324798 2.467385 9.304446 1.408659 2.822708 0.000000 3.572910 6.394356 3.863728 5.965823 5.959567 4.475972 4.470435 7.942763 2.465747 8.740338 2.819374 1.406371 2.454321 0.000000 2.635865 7.233061 4.382446 6.665732 6.674631 5.168768 5.183289 8.754115 2.858896 9.638309 2.449837 2.451514 1.421480 1.423349 0.000000 1.196514 8.652466 5.821796 8.076726 8.087745 6.562621 6.578803 10.180461 4.298247 11.038585 3.768029 3.768496 2.482334 2.483767 1.439351 0.000000 9.733526 1.113909 3.395866 2.167339 2.167508 2.807922 2.809896 2.168957 4.605468 2.777134 5.897281 4.818424 7.072127 6.191172 7.206847 8.578530 0.000000 7.435020 3.365976 1.110824 2.782933 2.777296 2.164914 2.163658 4.573514 2.144966 5.704872 2.600528 3.455656 4.007939 4.610665 4.840492 6.252931 4.019237 0.000000 9.831551 2.195953 3.520697 1.106696 3.503099 2.178554 3.982886 2.830071 4.726118 2.855226 5.733233 5.252751 6.948425 6.552144 7.312631 8.679693 2.505603 3.788330 0.000000 9.596671 2.177229 2.843342 1.111296 2.810334 2.183195 3.388650 2.795493 4.238996 3.535787 4.975013 5.189744 6.330601 6.499565 7.000070 8.415021 3.083231 2.601615 1.779414 0.000000 9.607706 2.179648 2.837796 2.812204 1.111086 3.383438 2.181696 2.772922 4.237746 4.263946 4.993771 5.175735 6.349990 6.492369 7.007482 8.424532 3.084504 2.594856 3.826294 2.631042 0.000000 9.863212 2.190328 3.520842 3.499726 1.108162 3.978758 2.183832 2.776884 4.734922 4.175098 5.771663 5.240788 6.990304 6.552452 7.337351 8.708474 2.500145 3.787301 4.353265 3.820761 1.779141 0.000000 7.523654 3.528909 2.193702 2.192120 3.977534 1.107139 3.509838 4.766254 2.776633 5.261844 3.531800 3.458860 4.619912 4.561772 5.061201 6.388913 3.816977 2.504073 2.513300 2.511027 4.211605 5.027731 0.000000 7.567059 2.848719 2.188298 2.181012 3.382377 1.109443 2.822225 4.283011 2.795355 4.746767 4.061448 2.879302 5.053947 4.153551 5.100011 6.430790 2.631322 3.083991 2.496287 3.096731 4.065283 4.212089 1.777629 0.000000 7.587752 2.851099 2.189095 3.388097 2.179931 2.824066 1.109416 4.266919 2.802265 5.312321 4.092163 2.862557 5.085783 4.149808 5.117662 6.450230 2.632887 3.084337 4.216042 4.069956 3.095157 2.500262 3.832499 2.645599 0.000000 7.555913 3.531997 2.192149 3.983244 2.192383 3.509884 1.107116 4.742760 2.785153 6.087659 3.586481 3.433995 4.674233 4.554344 5.088156 6.419002 3.819152 2.501576 5.031547 4.216417 2.508987 2.522378 4.354842 3.830949 1.778180 0.000000 11.804445 2.173535 5.006872 3.519185 2.688816 4.736628 4.154946 1.109564 6.440759 2.173197 7.517917 6.965005 8.830457 8.358313 9.212394 10.625153 2.543298 5.156637 3.862455 3.761803 2.968966 2.446492 5.650045 4.970117 4.395435 4.803008 0.000000 11.629758 2.179525 4.614876 2.793379 2.837764 4.227916 4.259150 1.110310 6.137010 2.183833 7.010278 6.941078 8.396368 8.335612 8.994584 10.433526 3.085489 4.453315 3.134805 2.547846 2.600938 3.191635 4.897741 4.797014 4.824665 4.942205 1.774681 0.000000 12.116138 2.847576 5.706830 3.554862 4.225870 4.757583 5.280679 2.197379 6.999226 1.106692 8.222700 7.239127 9.438811 8.586214 9.610046 10.971143 2.566086 6.109371 3.145009 4.174820 4.781691 4.332306 5.475892 4.635440 5.189268 6.241284 2.556768 3.109444 0.000000 12.049697 2.920512 5.453805 2.929018 4.377430 4.351784 5.439003 2.209747 6.815484 1.105244 7.851021 7.318276 9.128130 8.668214 9.502464 10.888341 3.183828 5.603725 2.296477 3.190672 4.602314 4.834022 4.795596 4.557900 5.640783 6.417396 3.107945 2.542453 1.785985 0.000000 13.279031 3.554635 6.485873 4.196321 4.741961 5.663353 6.081123 2.198709 7.927303 1.105444 8.997043 8.423829 10.316020 9.813670 10.693963 12.102961 3.780776 6.601640 3.871782 4.375521 4.922228 4.821709 6.291146 5.846956 6.266267 6.924596 2.489447 2.544351 1.786247 1.781529 0.000000 5.733485 5.639903 2.758453 4.913135 4.943645 3.847127 3.890537 6.902847 2.175998 7.987186 1.096439 3.430618 2.167828 3.915810 3.440033 4.647462 6.142052 2.330892 5.768740 4.718640 4.750467 5.822349 3.679363 4.529199 4.569348 3.756792 7.461244 6.750400 8.341273 7.792502 8.906039 0.000000 5.727003 4.535627 2.776252 4.353522 4.321987 3.057643 3.015432 6.069742 2.183947 6.781306 3.433345 1.095965 3.918622 2.161353 3.438426 4.642853 4.146491 3.836596 4.894119 5.122934 5.094324 4.853826 3.560636 2.435509 2.382797 3.500303 6.442829 6.630736 6.525184 6.814320 7.852018 4.343019 0.000000 3.549509 7.768346 4.739390 7.044915 7.073593 5.705818 5.744695 9.161894 3.458675 10.172594 2.179759 3.917409 1.094706 3.445553 2.180020 2.704368 8.045022 4.687893 7.786016 7.035487 7.063875 7.841266 5.411798 6.044380 6.084619 5.482630 9.681812 9.137432 10.375164 9.959753 11.158445 2.502511 5.013309 0.000000 3.547468 6.998791 4.742675 6.658650 6.645343 5.198600 5.183695 8.542687 3.457932 9.246699 3.914147 2.177499 3.444365 1.094784 2.180245 2.703499 6.637793 5.585507 7.154049 7.305608 7.291818 7.142572 5.325619 4.676614 4.661704 5.302732 8.911224 9.040966 8.970570 9.205851 10.327450 5.010579 2.493441 4.347142 0.000000 C15H19N 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 0 194.16719999999992 AuxInfo=1/0/N:10,8,4,5,13,14,6,7,11,12,16,2,15,3,9,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.3,10.3,11.2,13.3,15.3,16.1/rA:35N1CCCCCCCC3CC3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s9;s9;s11;s12;s13s14;s1s15;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0462037 0.1804877 0.1791686 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= 9045 NPrTT= 45543 LenC2= 8009 LenP2D= 26433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.22D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -636.557612299116 -636.619122081007 -0.061509781891 -636.762561097901 -0.143439016894 -636.037667779233 0.724893318668 -636.770225896257 -0.732558117024 -636.858457348088 -0.088231451831 -636.858725114616 -0.000267766528 -636.859032139604 -0.000307024988 -636.859067335022 -0.000035195418 -636.859070514465 -0.000003179443 -636.859236575320 -0.000166060855 -636.859236676165 -0.000000100845 -636.859236668998 0.000000007167 -636.859236772655 -0.000000103658 -636.859236797736 -0.000000025081 -636.859236798121 -0.000000000385 -636.859236798201 -0.000000000080 -636.859236798204 -0.000000000003 -636.859236798 18 6.333239074142e+02 -3.475191387269e+03 1.205733767398e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025033. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.12D-15 1.00D-09 XBig12= 4.31D+02 1.53D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.12D-15 1.00D-09 XBig12= 2.80D+02 5.71D+00. 105 vectors produced by pass 2 Test12= 8.12D-15 1.00D-09 XBig12= 1.24D+00 1.47D-01. 105 vectors produced by pass 3 Test12= 8.12D-15 1.00D-09 XBig12= 3.46D-04 2.33D-03. 55 vectors produced by pass 4 Test12= 8.12D-15 1.00D-09 XBig12= 1.34D-07 7.86D-05. 5 vectors produced by pass 5 Test12= 8.12D-15 1.00D-09 XBig12= 9.06D-12 2.62D-07. 1 vectors produced by pass 6 Test12= 8.12D-15 1.00D-09 XBig12= 2.06D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 481 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.115 6.537 128.798 -0.724 -13.762 119.035 414.103 21.585 243.226 -2.450 -52.712 212.523 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2184.800S 2017-09-21T14:20:04.000+02:00 -14.01406 -9.95344 -9.94724 -9.93250 -9.93100 -9.93088 -9.92257 -9.92221 -9.91565 -9.90103 -9.90003 -9.89995 -9.89471 -9.89424 -9.89301 -9.88446 -0.83625 -0.80232 -0.76656 -0.72906 -0.69678 -0.69424 -0.67420 -0.65121 -0.59508 -0.57071 -0.55933 -0.54997 -0.51724 -0.50911 -0.49995 -0.44505 -0.43849 -0.41325 -0.40709 -0.40206 -0.39360 -0.39269 -0.37813 -0.36869 -0.36741 -0.35843 -0.34421 -0.33570 -0.33109 -0.31999 -0.31044 -0.30677 -0.30527 -0.29901 -0.29649 -0.29280 -0.28698 -0.27656 -0.26296 -0.26047 -0.24695 -0.22929 -0.08011 -0.05679 -0.01257 0.02658 0.06532 0.07771 0.08635 0.09059 0.09275 0.09630 0.09909 0.10173 0.11464 0.12777 0.13146 0.13668 0.14553 0.14915 0.15050 0.15549 0.15901 0.16182 0.16645 0.17633 0.18636 0.19101 0.19282 0.19982 0.20654 0.21053 0.21334 0.21645 0.22343 0.22715 0.23925 0.24901 0.25529 0.26684 0.27130 0.27571 0.28428 0.28815 0.29199 0.29535 0.30097 0.31985 0.32420 0.32992 0.33455 0.34225 0.34819 0.35440 0.36536 0.37010 0.37908 0.38122 0.38776 0.39711 0.40762 0.40977 0.41832 0.42916 0.43520 0.43916 0.44797 0.45541 0.47219 0.47921 0.48356 0.49823 0.49997 0.51424 0.52510 0.53401 0.54534 0.55006 0.59681 0.60558 0.61941 0.62512 0.65629 0.67625 0.68045 0.70125 0.73988 0.74269 0.74920 0.79908 0.82456 0.84381 0.85096 0.87981 0.90540 0.92060 0.94073 0.95695 0.96946 0.98089 1.00127 1.01157 1.03125 1.04312 1.04586 1.06275 1.06866 1.08462 1.09903 1.11377 1.13931 1.16412 1.17425 1.18458 1.18827 1.20071 1.22380 1.23885 1.28053 1.33318 1.34452 1.37314 1.44184 1.45553 1.48136 1.50366 22.30773 22.47152 22.51838 22.55582 22.57254 22.59714 22.60508 22.64088 22.65656 22.67323 22.68320 22.69838 22.70208 22.72459 22.76824 31.48507 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 N 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 -0.025342 0.058821 -0.194609 -0.464050 -0.459383 -0.464447 -0.463829 -0.406296 0.553344 -0.712778 -0.462606 -0.379415 -0.366781 -0.396829 0.392138 -0.261734 0.184539 0.206585 0.213577 0.191013 0.193416 0.202999 0.218244 0.199352 0.199227 0.217560 0.198077 0.196051 0.209826 0.219048 0.216981 0.241763 0.237704 0.254411 0.253423 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 N C C C C C C C C C C C C C C C -0.025342 0.243360 0.011976 -0.059460 -0.062969 -0.046851 -0.047043 -0.012168 0.553344 -0.066923 -0.220842 -0.141710 -0.112370 -0.143406 0.392138 -0.261734 0.00000 2.29935519e+00 3.14088356e-01 -9.74093768e-02 2.57115446e+02 6.53721164e+00 1.28798496e+02 -7.24384308e-01 -1.37623264e+01 1.19035075e+02 -27.5353 -7.3652 -0.0007 -0.0006 0.0002 7.1598 29.2615 38.2527 54.8095 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4412 37.9522 53.6921 79.9281 118.7366 134.3787 170.6806 192.4637 205.8295 221.3853 241.2735 289.7412 302.8018 371.0205 401.2873 419.1763 441.0945 450.9042 476.7223 493.8807 537.6209 549.1388 575.2167 642.1926 729.0534 746.3786 750.9454 782.0000 783.6579 833.9883 847.3098 852.7193 879.0799 895.1796 915.1160 946.2588 972.3203 976.8969 981.1199 1010.5287 1012.1522 1043.6858 1051.6829 1063.0285 1089.9674 1101.8378 1113.3557 1147.5981 1158.3289 1187.5222 1205.1713 1210.5924 1216.9251 1225.3554 1243.0851 1266.3567 1280.9692 1287.4672 1300.5320 1314.0885 1314.8956 1327.0715 1330.5883 1344.0226 1348.2294 1358.9253 1379.8442 1391.8367 1414.2845 1456.2104 1459.7691 1464.5292 1467.5438 1469.9630 1478.5511 1486.9198 1496.9534 1563.5896 1616.8859 2176.0986 2928.0702 2952.5348 2955.5005 2957.4421 2962.6663 2966.8714 2973.1743 2975.9326 3007.7452 3020.3626 3030.2896 3032.6863 3039.4505 3068.7574 3074.6132 3128.2761 3132.4788 3158.2874 3162.5096 3.9977 4.0930 4.2052 2.0181 4.6233 4.3195 3.0669 3.6127 1.8836 1.6407 2.4785 2.4348 4.0333 2.6080 2.8382 2.3124 3.0218 3.3829 2.4005 4.9961 3.6132 6.3158 2.8025 7.2253 3.7191 2.2573 2.3210 1.8078 1.6418 2.2551 1.5484 1.3193 2.6792 1.3638 2.1743 1.9646 1.4167 1.7436 1.3834 1.7651 2.8571 1.9321 1.8811 1.3060 2.0920 2.4354 1.5709 2.0718 2.0477 1.4823 2.1385 1.8051 1.3285 1.6426 1.2824 1.2911 1.2680 1.4269 1.2659 1.2971 1.3050 1.3372 1.4210 1.8235 1.5401 1.6170 2.6864 1.2123 2.9717 1.0858 1.0889 1.0863 1.0835 1.0860 1.0482 1.0585 2.5249 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