Gaussian 09 GINC-KIMIK2027 CBGUSER 000274648 EM64L-G09RevD.01 9-Mar-2018 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 270.22009999999983 0 1 AuxInfo=1/0/N:22,19,20,15,16,17,18,11,12,13,14,5,7,8,21,9,10,3,4,6,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:39O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2;s3s6;s4s6;s3;s4;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s1s2;s21;s5;s7;s8;s11;s12;s13;s14;s2;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19314.inp" -scrdir="/scratch/" chk=000274648.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 000274648 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 22 22 21 6 21 30 5 7 9 5 8 10 23 7 8 24 25 11 12 13 14 15 26 16 27 17 28 18 29 19 31 19 32 20 33 20 34 35 36 22 37 38 39 1.2127 1.4311 1.4158 1.0221 1.4015 1.3994 1.4839 1.401 1.3986 1.484 1.0882 1.4038 1.4109 1.0964 1.0866 1.4025 1.4025 1.4025 1.4025 1.3975 1.0888 1.3975 1.0888 1.3975 1.0889 1.3975 1.0889 1.3987 1.0886 1.3987 1.0886 1.3987 1.0887 1.3987 1.0887 1.0881 1.0882 1.5044 1.0978 1.1039 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 21 5 5 7 5 5 8 3 3 4 2 2 7 3 3 6 4 4 6 3 3 11 4 4 13 9 9 15 9 9 16 10 10 17 10 10 18 11 11 19 12 12 19 13 13 20 14 14 20 15 15 16 17 17 18 1 1 2 21 21 21 37 37 38 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 21 30 30 7 9 9 8 10 10 4 23 23 7 8 8 6 24 24 6 25 25 11 12 12 13 14 14 15 26 26 16 27 27 17 28 28 18 29 29 19 31 31 19 32 32 20 33 33 20 34 34 16 35 35 18 36 36 2 22 22 37 38 39 38 39 39 126.2806 115.3843 118.3351 120.805 119.614 119.581 120.6431 119.82 119.5369 119.4966 120.2424 120.261 122.4861 116.9977 120.5162 119.2446 120.0296 120.7258 119.2945 119.5257 121.1798 119.9621 119.9621 120.0757 119.9739 119.9741 120.052 119.8026 119.9119 120.2852 119.8026 119.9117 120.2854 119.8193 119.8934 120.2871 119.8194 119.8935 120.287 120.1747 119.8362 119.989 120.1747 119.8364 119.9888 120.1718 119.8461 119.9821 120.1717 119.8461 119.9821 119.9696 120.0152 120.015 119.9657 120.017 120.0172 122.7221 123.8161 113.4618 112.6245 109.5912 112.6214 106.736 108.1989 106.7376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 30 30 6 6 30 30 7 7 9 9 5 5 9 9 5 5 7 7 8 8 10 10 5 5 10 10 5 5 8 8 2 2 8 8 2 2 7 7 3 3 12 12 3 3 11 11 4 4 14 14 4 4 13 13 9 9 26 26 9 9 27 27 10 10 28 28 10 10 29 29 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 34 1 1 1 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 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 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 6 6 6 6 21 21 21 21 5 5 5 5 7 7 7 7 9 9 9 9 5 5 5 5 8 8 8 8 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 7 8 7 8 1 22 1 22 4 23 4 23 6 24 6 24 11 12 11 12 3 23 3 23 6 25 6 25 13 14 13 14 3 24 3 24 4 25 4 25 15 26 15 26 16 27 16 27 17 28 17 28 18 29 18 29 19 31 19 31 19 32 19 32 20 33 20 33 20 34 20 34 16 35 16 35 15 35 15 35 18 36 18 36 17 36 17 36 37 38 39 37 38 39 0.0695 -179.9364 -179.9552 0.0388 -0.0127 179.9896 -179.9873 0.015 0.0008 -179.9994 -179.9995 0.0002 -0.0001 -179.9964 -179.9998 0.0039 -89.9624 89.9721 90.0373 -90.0282 -0.0004 179.9999 179.9992 -0.0006 -0.0007 179.9982 179.9997 -0.0014 -89.9552 89.9744 90.0444 -90.026 179.9928 -0.0109 -0.001 179.9953 -179.9927 0.0084 0.0014 -179.9975 179.8329 -0.3832 -0.1015 179.6824 -179.8328 0.3837 0.1016 -179.6819 179.971 0.1032 0.0415 -179.8264 -179.9709 -0.1033 -0.0414 179.8262 0.0164 179.8973 -179.7666 0.1142 -0.0166 -179.897 179.7661 -0.1143 -0.0036 -179.9244 179.8637 -0.057 0.0034 179.9242 -179.8637 0.0572 0.0684 179.9427 -179.8122 0.062 -0.0684 -179.9427 179.8119 -0.0624 -0.0343 -179.9502 179.8863 -0.0295 0.0344 179.9503 -179.8863 0.0296 118.6467 -0.004 -118.6549 -61.3556 179.9937 61.3428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 11782 LenP2D= 37227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.34D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00708 0.00977 0.00979 0.01023 0.01281 0.01382 0.01482 0.01720 0.01723 0.01724 0.01752 0.01787 0.01998 0.02030 0.02063 0.02064 0.02065 0.02072 0.02081 0.02085 0.02085 0.02087 0.02091 0.02091 0.02104 0.02104 0.02105 0.02106 0.02110 0.02110 0.02114 0.02114 0.02115 0.02115 0.07051 0.07473 0.14125 0.15398 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16011 0.16035 0.20790 0.22000 0.22000 0.22000 0.22026 0.23148 0.23367 0.23477 0.23498 0.23532 0.23742 0.24999 0.25000 0.25000 0.25000 0.25010 0.31492 0.33301 0.33675 0.33925 0.33928 0.34118 0.34481 0.34939 0.34943 0.34949 0.34953 0.34961 0.34968 0.34976 0.35005 0.35021 0.35033 0.35173 0.35305 0.36247 0.38592 0.41082 0.41502 0.41652 0.41652 0.41662 0.41689 0.43981 0.44092 0.45085 0.45349 0.45360 0.45362 0.45540 0.45709 0.45874 0.45875 0.46029 0.46102 0.51299 0.52459 0.82076 RFO step: Lambda=-4.15919272D-07. 1 2 0.00064687 0.00000031 0.00000028 0.00000010 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 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 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 2.38973 2.69223 2.64384 1.93337 2.67827 2.67623 2.83992 2.68040 2.66847 2.83895 2.06938 2.68140 2.68392 2.06242 2.07513 2.68155 2.68155 2.68228 2.68228 2.67124 2.07111 2.67124 2.07111 2.67133 2.07119 2.67134 2.07119 2.67210 2.07106 2.67210 2.07106 2.67237 2.07102 2.67237 2.07102 2.07090 2.07082 2.89265 2.08996 2.07695 2.08996 2.25350 2.00811 2.02157 2.09766 2.09541 2.09011 2.07913 2.10548 2.09857 2.10318 2.09108 2.08893 2.14840 2.04227 2.09252 2.08649 2.10986 2.08684 2.10739 2.07985 2.09594 2.10464 2.10464 2.07390 2.10498 2.10500 2.07320 2.10496 2.08234 2.09588 2.10496 2.08234 2.09588 2.10533 2.08170 2.09614 2.10533 2.08171 2.09614 2.09769 2.09012 2.09538 2.09769 2.09012 2.09538 2.09767 2.09027 2.09525 2.09767 2.09027 2.09525 2.08717 2.09800 2.09800 2.08716 2.09801 2.09801 2.16032 2.14204 1.98082 1.94265 1.89427 1.94267 1.89797 1.88742 1.89797 0.00008 -3.14152 -3.14152 0.00007 -0.00007 -3.14157 3.14153 0.00003 0.00000 -3.14159 3.14158 0.00000 0.00001 3.14158 -3.14158 0.00000 -1.56901 1.57012 1.57258 -1.57148 -0.00001 3.14158 3.14156 -0.00004 0.00001 3.14158 -3.14155 0.00001 -1.56855 1.56988 1.57302 -1.57174 3.14159 0.00001 0.00000 -3.14158 3.14159 0.00002 -0.00001 -3.14157 3.13814 -0.00701 -0.00103 3.13701 -3.13813 0.00700 0.00104 -3.13702 3.13936 0.00084 0.00087 -3.13764 -3.13935 -0.00086 -0.00087 3.13762 0.00009 3.13952 -3.13793 0.00150 -0.00010 -3.13953 3.13793 -0.00151 -0.00025 -3.14008 3.13824 -0.00159 0.00023 3.14006 -3.13823 0.00159 0.00086 3.14011 -3.13856 0.00069 -0.00086 -3.14011 3.13857 -0.00068 -0.00040 -3.14000 3.13942 -0.00018 0.00041 3.14001 -3.13941 0.00019 2.08806 -0.00006 -2.08819 -1.05362 3.14144 1.05331 0.00009 0.00023 -0.00013 -0.00001 0.00008 -0.00002 0.00004 -0.00002 0.00008 0.00005 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00003 0.00004 0.00004 0.00004 0.00000 0.00004 0.00000 0.00003 0.00000 0.00003 0.00000 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00010 0.00000 0.00007 0.00000 -0.00001 -0.00007 0.00008 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00005 -0.00001 0.00003 -0.00002 -0.00004 0.00000 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00009 0.00010 0.00010 -0.00004 0.00010 -0.00005 -0.00007 -0.00005 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 0.00000 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 0.00000 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 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0.00018 -0.00019 -0.00002 0.00016 0.00003 0.00055 -0.00017 -0.00004 0.00020 0.00003 0.00015 -0.00002 0.00019 0.00021 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00010 0.00010 0.00011 0.00011 0.00007 0.00004 0.00007 0.00004 0.00006 0.00004 0.00006 0.00004 0.00012 0.00006 0.00012 0.00006 0.00012 0.00006 0.00012 0.00006 0.00004 0.00004 -0.00029 0.00004 0.00030 0.00004 0.00018 -0.00046 0.00028 -0.00003 -0.00005 0.00008 0.00004 -0.00010 0.00005 0.00000 0.00001 -0.00001 0.00012 -0.00026 0.00015 -0.00003 0.00012 -0.00009 -0.00013 -0.00006 0.00019 -0.00005 -0.00005 0.00011 -0.00004 -0.00004 0.00008 -0.00006 0.00008 -0.00003 -0.00006 0.00008 -0.00003 -0.00004 0.00007 -0.00003 -0.00004 0.00007 -0.00003 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00004 0.00002 0.00001 0.00007 -0.00004 -0.00004 0.00007 -0.00004 -0.00004 0.00000 -0.00022 0.00022 0.00056 -0.00022 0.00053 -0.00034 -0.00024 -0.00033 0.00000 -0.00001 -0.00004 -0.00005 0.00020 -0.00024 0.00024 -0.00021 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00051 0.00020 0.00051 0.00020 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00040 0.00037 0.00040 0.00037 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00011 -0.00012 0.00020 0.00019 0.00011 0.00012 -0.00020 -0.00019 0.00003 -0.00008 0.00006 -0.00004 -0.00003 0.00007 -0.00006 0.00003 -0.00010 -0.00005 -0.00009 -0.00004 0.00010 0.00004 0.00009 0.00003 -0.00008 -0.00003 0.00003 0.00008 0.00007 0.00002 -0.00002 -0.00007 0.00000 0.00008 -0.00006 0.00002 0.00000 -0.00007 0.00006 -0.00002 0.00009 0.00006 0.00004 0.00001 -0.00009 -0.00006 -0.00004 0.00000 -0.00043 -0.00022 0.00000 0.00001 0.00022 0.00044 0.00025 0.00066 -0.00054 -0.00002 0.00016 -0.00010 0.00006 -0.00010 0.00017 0.00009 -0.00002 0.00000 -0.00008 0.00003 -0.00010 0.00003 0.00003 0.00005 0.00005 0.00004 -0.00003 0.00004 -0.00003 0.00003 -0.00002 0.00003 -0.00002 0.00004 0.00001 0.00004 0.00001 0.00004 0.00001 0.00004 0.00001 -0.00002 -0.00002 -0.00040 -0.00001 0.00020 -0.00002 -0.00001 -0.00057 0.00058 -0.00004 -0.00006 0.00011 0.00006 -0.00013 0.00008 0.00005 0.00000 -0.00005 -0.00003 -0.00022 0.00026 -0.00009 0.00032 -0.00024 -0.00023 -0.00002 0.00025 -0.00005 -0.00005 0.00011 -0.00003 -0.00004 0.00007 -0.00007 0.00009 -0.00002 -0.00007 0.00009 -0.00002 -0.00005 0.00007 -0.00002 -0.00005 0.00007 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00001 -0.00065 0.00066 0.00081 -0.00057 0.00079 -0.00042 -0.00024 -0.00042 -0.00002 -0.00003 -0.00005 -0.00006 0.00021 -0.00021 0.00024 -0.00018 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00047 0.00032 0.00047 0.00032 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00047 0.00038 0.00047 0.00039 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00007 0.00011 0.00009 0.00004 0.00007 -0.00011 -0.00009 -0.00006 -0.00013 0.00003 -0.00005 0.00006 0.00012 -0.00002 0.00004 -0.00006 -0.00003 -0.00003 0.00000 0.00006 0.00002 0.00003 0.00000 -0.00005 -0.00002 0.00002 0.00006 0.00005 0.00001 -0.00001 -0.00006 0.00000 0.00007 -0.00003 0.00003 0.00000 -0.00006 0.00004 -0.00003 0.00007 0.00003 0.00004 -0.00001 -0.00007 -0.00002 -0.00003 0.00002 -0.00060 -0.00021 0.00019 -0.00019 0.00021 0.00061 2.38998 2.69290 2.64330 1.93335 2.67843 2.67612 2.83998 2.68031 2.66864 2.83903 2.06935 2.68140 2.68384 2.06244 2.07503 2.68159 2.68159 2.68234 2.68234 2.67128 2.07108 2.67128 2.07108 2.67136 2.07117 2.67137 2.07117 2.67214 2.07107 2.67214 2.07107 2.67241 2.07103 2.67241 2.07103 2.07088 2.07080 2.89226 2.08994 2.07715 2.08994 2.25349 2.00754 2.02216 2.09762 2.09535 2.09022 2.07919 2.10535 2.09865 2.10323 2.09108 2.08888 2.14837 2.04204 2.09277 2.08640 2.11019 2.08660 2.10716 2.07983 2.09620 2.10459 2.10459 2.07400 2.10495 2.10496 2.07327 2.10489 2.08242 2.09587 2.10489 2.08242 2.09587 2.10529 2.08177 2.09612 2.10529 2.08177 2.09612 2.09768 2.09015 2.09535 2.09768 2.09015 2.09535 2.09766 2.09030 2.09523 2.09766 2.09030 2.09523 2.08722 2.09798 2.09798 2.08721 2.09799 2.09799 2.16030 2.14139 1.98149 1.94346 1.89369 1.94346 1.89755 1.88717 1.89756 0.00006 -3.14154 -3.14157 0.00001 0.00015 3.14141 -3.14141 -0.00015 -0.00001 3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14158 0.00000 -1.56853 1.57043 1.57305 -1.57117 0.00000 3.14159 3.14157 -0.00002 0.00000 3.14157 -3.14157 0.00000 -1.56808 1.57026 1.57349 -1.57136 3.14158 0.00000 0.00000 -3.14158 -3.14159 0.00003 -0.00001 -3.14158 3.13810 -0.00707 -0.00091 3.13710 -3.13809 0.00707 0.00092 -3.13710 3.13930 0.00072 0.00090 -3.13768 -3.13929 -0.00074 -0.00089 3.13766 0.00002 3.13949 -3.13796 0.00150 -0.00004 -3.13951 3.13796 -0.00151 -0.00030 -3.14009 3.13826 -0.00153 0.00028 3.14006 -3.13824 0.00154 0.00087 3.14018 -3.13859 0.00072 -0.00086 -3.14017 3.13860 -0.00071 -0.00033 -3.13998 3.13946 -0.00019 0.00034 3.13999 -3.13944 0.00021 2.08746 -0.00027 -2.08801 -1.05381 -3.14154 1.05391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000032 0.002960 0.000647 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.666268e-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 1 2 2 2 3 3 3 4 4 4 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 22 22 21 6 21 30 5 7 9 5 8 10 23 7 8 24 25 11 12 13 14 15 26 16 27 17 28 18 29 19 31 19 32 20 33 20 34 35 36 22 37 38 39 1.2646 1.4247 1.3991 1.0231 1.4173 1.4162 1.5028 1.4184 1.4121 1.5023 1.0951 1.4189 1.4203 1.0914 1.0981 1.419 1.419 1.4194 1.4194 1.4136 1.096 1.4136 1.096 1.4136 1.096 1.4136 1.096 1.414 1.096 1.414 1.096 1.4142 1.0959 1.4142 1.0959 1.0959 1.0958 1.5307 1.106 1.0991 1.106 -DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 6 21 5 5 7 5 5 8 3 3 4 2 2 7 3 3 6 4 4 6 3 3 11 4 4 13 9 9 15 9 9 16 10 10 17 10 10 18 11 11 19 12 12 19 13 13 20 14 14 20 15 15 16 17 17 18 1 1 2 21 21 21 37 37 38 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 21 30 30 7 9 9 8 10 10 4 23 23 7 8 8 6 24 24 6 25 25 11 12 12 13 14 14 15 26 26 16 27 27 17 28 28 18 29 29 19 31 31 19 32 32 20 33 33 20 34 34 16 35 35 18 36 36 2 22 22 37 38 39 38 39 39 129.1162 115.0561 115.8276 120.1873 120.058 119.7547 119.1256 120.6352 120.2392 120.5033 119.81 119.6867 123.0944 117.0133 119.8923 119.5469 120.8862 119.5669 120.7446 119.1666 120.0888 120.5871 120.5872 118.8256 120.6063 120.6077 118.7858 120.6052 119.3091 120.0853 120.6052 119.3091 120.0853 120.6267 119.2729 120.1002 120.6265 119.2731 120.1002 120.1888 119.7549 120.0562 120.1888 119.7549 120.0562 120.1876 119.7634 120.0489 120.1877 119.7634 120.0488 119.5863 120.2068 120.2068 119.5857 120.2072 120.207 123.7771 122.7301 113.4928 111.3054 108.5334 111.3066 108.7459 108.1409 108.7459 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 21 21 30 30 6 6 30 30 7 7 9 9 5 5 9 9 5 5 7 7 8 8 10 10 5 5 10 10 5 5 8 8 2 2 8 8 2 2 7 7 3 3 12 12 3 3 11 11 4 4 14 14 4 4 13 13 9 9 26 26 9 9 27 27 10 10 28 28 10 10 29 29 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 34 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 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 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 6 6 6 6 21 21 21 21 5 5 5 5 7 7 7 7 9 9 9 9 5 5 5 5 8 8 8 8 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 7 8 7 8 1 22 1 22 4 23 4 23 6 24 6 24 11 12 11 12 3 23 3 23 6 25 6 25 13 14 13 14 3 24 3 24 4 25 4 25 15 26 15 26 16 27 16 27 17 28 17 28 18 29 18 29 19 31 19 31 19 32 19 32 20 33 20 33 20 34 20 34 16 35 16 35 15 35 15 35 18 36 18 36 17 36 17 36 37 38 39 37 38 0.0045 -179.9956 -179.9959 0.004 -0.0038 180.0015 -180.0034 0.0019 -0.0001 180.0002 179.9995 -0.0003 0.0003 179.9994 -179.9992 -0.0002 -89.8975 89.961 90.1021 -90.0394 -0.0005 179.9993 179.9981 -0.0022 0.0008 179.999 -179.9978 0.0005 -89.8712 89.9473 90.1273 -90.0542 179.9998 0.0008 0.0 -179.9991 -180.0004 0.0013 -0.0005 -179.9988 179.8021 -0.4014 -0.0589 179.7376 -179.8017 0.4011 0.0593 -179.7379 179.8718 0.0484 0.0501 -179.7734 -179.8714 -0.0493 -0.0497 179.7725 0.0049 179.881 -179.7901 0.086 -0.0057 -179.8819 179.7899 -0.0862 -0.0141 -179.9131 179.8079 -0.0911 0.0133 179.9119 -179.8074 0.0913 0.0494 179.9153 -179.8262 0.0397 -0.0491 -179.9149 179.8267 -0.0392 -0.0231 -179.909 179.8756 -0.0103 0.0235 179.9094 -179.8749 0.0111 119.637 -0.0035 -119.6447 -60.3682 -180.0088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.22009999999983 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2.176549 6.757018 5.921380 1.096026 3.435645 7.893668 7.191073 2.180277 3.919205 8.087392 3.444377 6.810080 7.781458 3.583716 6.020182 3.571943 6.899994 5.365827 0.000000 7.327030 5.544600 4.553805 2.741027 3.455367 4.552180 5.017751 3.449148 5.649484 2.176551 5.922361 6.758931 3.435647 1.096026 7.192371 7.895746 3.919208 2.180277 8.089201 3.444379 6.809102 7.780029 3.585435 6.020298 3.570291 5.366140 6.902067 4.339369 0.000000 3.221872 1.023094 4.525956 3.935743 4.743149 2.076290 3.377396 2.525823 5.874893 4.914315 6.660616 6.660198 5.606687 5.605768 7.984013 7.983667 6.765234 6.764476 8.574148 7.279684 2.061864 2.502036 5.817411 3.749772 2.285620 6.411459 6.410690 5.493632 5.491977 0.000000 7.161626 7.797330 4.713208 6.786863 5.490507 6.780609 5.487574 7.336555 3.450079 7.813556 2.176459 3.918928 8.754840 8.126595 1.095957 3.438897 9.843500 9.288949 2.180114 10.089580 7.951415 9.407395 5.317761 5.331735 8.391655 2.506879 5.014903 8.783417 7.636253 8.688134 0.000000 7.160209 7.796613 4.713209 6.787307 5.491041 6.780195 5.487047 7.336578 3.450079 7.814314 3.918928 2.176458 8.126505 8.756590 3.438897 1.095957 9.289161 9.845325 2.180114 10.090701 7.950266 9.406208 5.318734 5.330775 8.391674 5.014903 2.506879 7.635213 8.785748 8.687570 4.347288 0.000000 9.681121 7.704045 6.793853 4.713447 5.500200 6.791764 7.359937 5.493713 7.817260 3.450706 8.756857 8.128583 2.176579 3.919109 9.842430 9.287668 1.095935 3.439066 10.086657 2.180146 9.045588 9.871982 5.332696 8.408748 5.314156 8.790998 7.644519 2.507328 5.015127 7.456064 10.634322 9.706266 0.000000 9.680716 7.703211 6.794420 4.713464 5.500855 6.791325 7.360015 5.493125 7.818226 3.450705 8.128963 8.758636 3.919106 2.176580 9.288381 9.844364 3.439065 1.095935 10.088103 2.180145 9.044854 9.870858 5.333846 8.408830 5.313047 7.644113 8.793162 5.015124 2.507327 7.454847 9.706591 10.636687 4.347357 0.000000 7.871879 8.694810 5.445736 7.672794 6.274653 7.667536 6.272302 8.270843 3.942918 8.704035 3.444724 3.444724 9.324809 9.325860 2.181659 2.181659 10.439226 10.440161 1.095871 10.958734 8.773200 10.255159 6.008906 6.025888 9.368929 4.350264 4.350264 9.090133 9.092040 9.635514 2.514284 2.514283 11.032422 11.033989 0.000000 10.673631 8.590103 7.681522 5.445932 6.286454 7.678377 8.295282 6.278599 8.710210 3.943630 9.329665 9.330481 3.444837 3.444838 10.441163 10.441887 2.181758 2.181756 10.958871 1.095832 9.985569 10.773878 6.027751 9.386593 6.005707 9.101241 9.102722 4.350576 4.350575 8.271844 11.035737 11.036951 2.514281 2.514277 11.893630 0.000000 3.181584 2.757198 6.367046 6.315419 6.917456 4.130255 5.014214 4.946240 7.459296 7.358746 8.258568 7.988472 7.870966 8.143346 9.413467 9.177340 9.031501 9.269941 9.834259 9.676721 2.190084 1.105958 8.004369 4.865855 4.750068 8.138162 7.644305 7.546861 8.043774 2.554974 10.121427 9.728057 9.577444 9.974416 10.808796 10.638077 0.000000 2.563909 3.368857 6.604419 7.090942 7.430939 4.674673 5.188330 5.792231 7.452314 8.312426 8.024164 8.023230 9.015081 9.014345 9.044959 9.044135 10.255068 10.254424 9.518254 10.825997 2.149559 1.099075 8.510195 4.707442 5.830204 7.865590 7.863899 8.735306 8.733967 3.571078 9.632465 9.631094 10.893756 10.892685 10.411417 11.834153 1.792312 0.000000 3.181639 2.757084 6.366962 6.315297 6.917352 4.130147 5.014136 4.946110 7.459227 7.358625 7.989187 8.257757 8.144100 7.869948 9.177962 9.412762 9.270590 9.030609 9.834213 9.676612 2.190100 1.105959 8.004264 4.865801 4.749930 7.645678 8.136747 8.045212 7.545087 2.554781 9.729134 10.120301 9.975559 9.576034 10.808756 10.637971 1.791076 1.792312 0.000000 0.2720677 0.1835406 0.1190491 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= 243 243 244 245 245 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 11717 LenP2D= 36932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.78D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 242 243 244 244 245 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -900.736110738532 -900.759041531420 -0.022930792888 -900.973842155872 -0.214800624452 -900.484780462524 0.489061693348 -901.075509960168 -0.590729497643 -901.111549210961 -0.036039250793 -901.113481687865 -0.001932476904 -901.113549381569 -0.000067693704 -901.113561504560 -0.000012122991 -901.113500988552 0.000060516008 -901.113501067727 -0.000000079175 -901.113501339746 -0.000000272019 -901.113501470288 -0.000000130542 -901.113501495884 -0.000000025597 -901.113501496928 -0.000000001043 -901.113501497043 -0.000000000116 -901.113501497062 -0.000000000019 -901.113501497 17 8.974436330709e+02 -5.224081929715e+03 1.861486813096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13553863e+00 8.02375299e-01 -9.45475792e-04 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.064996543 -0.034554529 0.000058162 -0.004867042 -0.004183695 0.000014301 -0.002410014 -0.005614414 0.000001657 0.009567506 -0.000707234 0.000000634 -0.000545453 -0.003779266 0.000001051 0.000968938 0.020441123 -0.000009421 -0.013512244 0.001342982 -0.000003064 -0.005395015 -0.000344155 -0.000004807 0.006358386 0.006904441 0.000000567 -0.008886662 0.002946001 -0.000001017 0.001075706 0.001010908 -0.005567455 0.001073259 0.001015460 0.005568469 -0.001274228 0.000372221 0.005818145 -0.001268300 0.000373960 -0.005820877 -0.003986834 -0.003897016 -0.008959536 -0.003993767 -0.003894856 0.008956920 0.005433691 -0.001588042 0.009166676 0.005439183 -0.001587213 -0.009162218 -0.007491546 -0.007285321 0.000000556 0.010248650 -0.002973430 0.000002958 0.066489370 0.024251315 -0.000059192 -0.008198615 0.016892332 -0.000001716 0.001332505 -0.004036902 0.000001004 0.005303957 -0.000342947 0.000001232 0.004537878 0.005256675 0.000000375 0.002039453 0.001968283 -0.003576171 0.002036543 0.001969273 0.003575805 -0.002734188 0.000768482 0.003519305 -0.002732166 0.000768486 -0.003521258 -0.001546751 0.001784551 0.000001514 -0.001951468 -0.001879981 -0.004338515 -0.001953709 -0.001878274 0.004338035 0.002553737 -0.000746136 0.004251316 0.002556352 -0.000746188 -0.004249896 -0.003898823 -0.003747832 -0.000000600 0.005079024 -0.001498144 0.000001329 0.004431082 0.000199770 0.003828054 0.000695082 -0.003180328 -0.000000782 0.004423064 0.000199638 -0.003831543 0.066489370 0.010545259 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -901.123940418746 -901.123947900645 -0.000007481898 -901.123944171318 0.000003729327 -901.123950076484 -0.000005905166 -901.123950171017 -0.000000094533 -901.123950182122 -0.000000011104 -901.123950183916 -0.000000001794 -901.123950184061 -0.000000000145 -901.123950184130 -0.000000000069 -901.123950184 9 8.964198725768e+02 -5.182756202658e+03 1.841353200509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.741554 -14.046745 -10.012290 -9.957985 -9.920197 -9.919337 -9.916309 -9.912493 -9.911051 -9.909688 -9.909600 -9.909121 -9.908999 -9.908368 -9.908356 -9.902942 -9.902849 -9.902391 -9.901716 -9.901574 -9.901562 -9.898931 -0.954916 -0.867389 -0.791883 -0.778081 -0.764458 -0.711874 -0.706741 -0.676262 -0.674522 -0.669479 -0.652306 -0.651663 -0.582212 -0.568664 -0.551886 -0.547074 -0.540428 -0.526245 -0.506650 -0.486191 -0.458364 -0.450794 -0.441434 -0.429891 -0.411712 -0.409772 -0.407334 -0.405390 -0.402093 -0.398552 -0.377720 -0.374996 -0.371288 -0.368369 -0.364216 -0.355519 -0.348985 -0.333012 -0.329942 -0.321888 -0.317987 -0.316267 -0.303702 -0.302452 -0.297602 -0.288474 -0.268004 -0.229340 -0.226239 -0.224295 -0.221347 -0.217867 -0.206788 -0.198239 -0.056135 -0.044872 -0.040989 -0.035756 -0.032497 -0.030639 -0.004066 0.041546 0.087602 0.092609 0.093518 0.096888 0.098712 0.101032 0.103267 0.127345 0.128797 0.132566 0.135464 0.137932 0.144112 0.144389 0.148737 0.152018 0.159741 0.160031 0.168105 0.174831 0.184165 0.194622 0.201663 0.208375 0.211004 0.211916 0.217695 0.222076 0.224472 0.237680 0.242378 0.245269 0.250505 0.265828 0.267689 0.276340 0.278897 0.280406 0.282869 0.285718 0.291231 0.295179 0.298845 0.310078 0.314069 0.321260 0.322399 0.331398 0.335557 0.340907 0.353463 0.354761 0.358754 0.361728 0.366264 0.370973 0.378937 0.379484 0.383889 0.389412 0.395026 0.401822 0.403220 0.412998 0.413309 0.416626 0.423587 0.431522 0.436767 0.437305 0.444794 0.455448 0.460347 0.460654 0.464577 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13252 0.85919 0.97382 0.86361 1.09100 1.27298 1.01326 0.26692 0.39335 0.38622 1.15915 0.83111 0.82414 0.74852 0.98331 0.96956 1.16562 0.13458 0.15096 0.48801 1.17437 0.81384 0.75240 0.46089 0.91586 0.91648 0.76186 -0.16941 -0.20156 0.24052 1.17436 0.81388 0.75311 0.43893 0.90995 0.91829 0.77022 -0.14104 -0.20646 0.22456 1.17437 0.81389 0.74813 0.58481 0.90356 0.93795 0.77577 0.10333 0.26868 0.25377 1.17439 0.81404 0.76514 0.29739 0.95137 0.81635 0.80333 -0.23099 -0.12000 0.19948 1.17433 0.81390 0.74637 0.60933 0.95821 0.90052 0.77162 0.23148 0.08161 0.23896 1.17432 0.81396 0.74192 0.60211 0.90668 0.92486 0.80325 0.15027 0.24423 0.27505 1.17437 0.81384 0.75126 0.47888 0.83896 0.83545 0.91950 0.04336 0.06053 -0.17137 1.17437 0.81385 0.75132 0.47603 0.89312 0.78142 0.91916 -0.09540 0.20351 -0.16461 1.17441 0.81400 0.75327 0.54959 0.84038 0.83753 0.92765 0.15504 0.15558 0.17586 1.17441 0.81400 0.75327 0.54958 0.84035 0.83756 0.92766 0.15493 0.15565 0.17589 1.17441 0.81400 0.75315 0.54997 0.90807 0.76936 0.92787 0.07610 0.23587 0.17665 1.17441 0.81400 0.75315 0.54997 0.90805 0.76937 0.92789 0.07599 0.23592 0.17673 1.17442 0.81415 0.75562 0.51987 0.83659 0.83364 0.93169 0.13050 0.13540 0.09026 1.17442 0.81415 0.75562 0.51987 0.83661 0.83363 0.93169 0.13065 0.13528 0.09023 1.17442 0.81415 0.75566 0.52041 0.90601 0.76367 0.93213 0.03461 0.23046 0.09066 1.17442 0.81415 0.75566 0.52041 0.90602 0.76366 0.93212 0.03475 0.23041 0.09057 1.17442 0.81417 0.75499 0.53469 0.84789 0.84460 0.90937 0.19345 0.19466 -0.02793 1.17442 0.81417 0.75507 0.53524 0.92479 0.76756 0.90925 0.14861 0.23927 -0.02816 1.17458 0.81419 0.79368 0.24749 0.83100 0.90759 0.72963 0.07290 0.05661 0.16435 1.17419 0.81430 0.72473 0.72633 0.95213 0.86203 0.92440 0.27138 0.14931 0.20199 0.51365 0.21875 0.50401 0.16897 0.51425 0.24554 0.51514 0.24291 0.51514 0.24291 0.51502 0.24035 0.51502 0.24036 0.49821 0.19008 0.51613 0.25837 0.51613 0.25837 0.51598 0.25697 0.51598 0.25697 0.51604 0.25654 0.51587 0.25501 0.50516 0.25839 0.50498 0.22551 0.50516 0.25840 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 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.252877 -0.454964 0.334755 0.344203 -0.564275 0.529496 -0.526333 -0.636646 0.255224 0.247234 -0.383311 -0.383302 -0.385457 -0.385469 -0.222157 -0.222153 -0.222175 -0.222173 -0.240324 -0.240220 0.207988 -0.800781 0.267599 0.327025 0.240214 0.241948 0.241949 0.244628 0.244625 0.311706 0.225498 0.225499 0.227053 0.227052 0.227414 0.229111 0.236446 0.269512 0.236438 0.00000 1.33477249e+00 6.60075160e-01 1.45169131e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3927 1.6777 0.0004 3.7848 -129.4333 -109.3276 -119.8372 11.2857 -0.0070 -0.0018 -9.9006 10.2050 -0.3045 11.2857 -0.0070 -0.0018 96.3307 108.7404 0.0387 -17.5231 -89.3986 0.0395 6.1118 -19.7323 -0.0173 -0.0354 -6687.8342 -3992.7727 -593.0872 52.6887 -0.7427 52.7270 0.1871 -0.4963 0.1529 -1894.3338 -1144.0619 -845.0386 -0.0678 -0.0855 12.1203 0 -901.1239502 8.458E-9 6.612E-5 -7.3608312,7.5871986,-0.2263674,8.3906504,-0.0052149,-0.0013055 C01 [X(C20H17N1O1)] 1.3347725 0.6600752 0.0001452 @ -0.000096055 -0.000014178 0.000004783 -0.000208765 0.000346856 0.000002339 -0.000057620 0.000070490 -0.000000322 -0.000062288 -0.000060157 -0.000000860 0.000098913 -0.000016777 0.000000368 0.000048991 -0.000303152 0.000000514 -0.000013150 -0.000031523 0.000002681 0.000009569 0.000176803 -0.000002918 -0.000033110 -0.000032147 0.000000214 0.000038292 -0.000018724 0.000000394 0.000039122 0.000024948 -0.000038214 0.000035073 0.000029224 0.000038210 -0.000032725 0.000000612 0.000036778 -0.000030977 0.000007167 -0.000036607 -0.000009810 -0.000009518 -0.000023741 -0.000009815 -0.000009412 0.000023716 0.000010851 0.000002381 0.000026098 0.000010989 0.000002637 -0.000026337 -0.000016452 -0.000016974 -0.000000022 0.000022452 -0.000007655 -0.000000100 0.000225961 0.000058915 -0.000012987 0.000087517 -0.000277340 0.000003491 0.000002612 0.000003989 0.000000363 0.000001269 0.000025825 0.000000293 -0.000003884 -0.000029797 0.000000140 -0.000004136 -0.000006548 -0.000000347 -0.000004136 -0.000006526 0.000000261 0.000006534 0.000001883 0.000001543 0.000006303 0.000001656 -0.000001598 0.000036682 -0.000069940 0.000000994 -0.000005626 -0.000007580 -0.000006505 -0.000005474 -0.000007647 0.000006487 0.000009136 -0.000000761 0.000006682 0.000009028 -0.000000993 -0.000006702 0.000002060 -0.000003757 -0.000000008 0.000001590 0.000001441 0.000000047 -0.000022375 0.000075253 -0.000015629 -0.000064062 0.000027863 0.000000331 -0.000022481 0.000073161 0.000016171 270.22009999999983 AuxInfo=1/0/N:22,19,20,15,16,17,18,11,12,13,14,5,7,8,21,9,10,3,4,6,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:39O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2;s3s6;s4s6;s3;s4;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s1s2;s21;s5;s7;s8;s11;s12;s13;s14;s2;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000274648 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C20H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:22,19,20,15,16,17,18,11,12,13,14,5,7,8,21,9,10,3,4,6,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:39O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2;s3s6;s4s6;s3;s4;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s1s2;s21;s5;s7;s8;s11;s12;s13;s14;s2;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19818.inp" -scrdir="/scratch/" chk=000274648-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 000274648 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000349 0.000066 0.004925 0.001389 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.110766e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1543.8591202169 254 596 254 76 76 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 39 39 39 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 0 270.22009999999983 AuxInfo=1/0/N:22,19,20,15,16,17,18,11,12,13,14,5,7,8,21,9,10,3,4,6,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:39O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2;s3s6;s4s6;s3;s4;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s1s2;s21;s5;s7;s8;s11;s12;s13;s14;s2;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350280 0.000000 4.292707 3.776988 0.000000 5.408202 3.734226 2.461981 0.000000 5.357202 4.251630 1.417279 1.418408 0.000000 3.001431 1.424668 2.449673 2.462053 2.828590 0.000000 2.926872 2.500124 1.416199 2.849352 2.456176 1.418934 0.000000 4.396393 2.425881 2.825133 1.412095 2.440420 1.420269 2.457486 0.000000 4.949131 5.025183 1.502822 3.836218 2.529980 3.825787 2.525191 4.327949 0.000000 6.831774 4.951341 3.840351 1.502305 2.537808 3.836994 4.351652 2.527380 5.066968 0.000000 5.524996 5.800045 2.538177 4.687053 3.406533 4.678665 3.403058 5.195645 1.419017 5.831935 0.000000 5.523954 5.799499 2.538179 4.687417 3.407022 4.678326 3.402577 5.195663 1.419017 5.832512 2.443138 0.000000 7.626620 5.719692 4.692618 2.538300 3.415330 4.689956 5.219294 3.407076 5.833669 1.419404 6.772915 6.317542 0.000000 7.626326 5.719054 4.693082 2.538318 3.415928 4.689594 5.219355 3.406537 5.834402 1.419404 6.317724 6.774308 2.443303 0.000000 6.513921 7.082368 3.838173 6.021964 4.678705 6.015637 4.676257 6.578052 2.460529 7.101541 1.413558 2.822984 7.956716 7.573135 0.000000 6.513043 7.081923 3.838174 6.022246 4.679059 6.015374 4.675909 6.578066 2.460529 7.102013 2.822985 1.413558 7.572719 7.958147 2.444028 0.000000 8.985430 6.988708 6.029462 3.838354 4.689486 6.026458 6.602027 4.681385 7.105980 2.461173 7.959571 7.575910 1.413609 2.823186 9.098596 8.764808 0.000000 8.985183 6.988190 6.029823 3.838366 4.689920 6.026179 6.602076 4.680996 7.106580 2.461172 7.575860 7.960945 2.823183 1.413611 8.764992 9.100011 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3.450235 2.175495 1.091384 3.443648 2.747048 5.442968 3.461487 3.460648 6.285486 6.285547 4.556723 4.556089 7.677135 7.677186 5.020042 8.290761 2.794941 4.318400 4.354476 0.000000 4.900996 2.637253 3.923238 2.170546 3.433372 2.187876 3.453281 1.098110 5.426049 2.725007 6.268280 6.268295 3.441447 3.440474 7.659746 7.659758 4.536057 4.535323 8.273061 4.998438 4.032615 4.780472 4.337147 4.351379 0.000000 5.492128 5.612072 2.741165 4.551121 3.450788 4.540553 3.444915 4.996050 2.176562 5.651391 1.095986 3.435556 6.762038 5.927193 2.180038 3.918965 7.902018 7.200288 3.444077 8.097841 6.001430 7.449013 3.579635 3.584308 6.004166 0.000000 5.490270 5.611071 2.741167 4.551787 3.451645 4.539933 3.444072 4.996085 2.176562 5.652447 3.435556 1.095985 5.927671 6.763791 3.918964 2.180037 7.201057 7.903857 3.444076 8.099248 5.999899 7.447507 3.581090 3.582871 6.004194 4.339444 0.000000 7.327567 5.545761 4.552955 2.740994 3.454318 4.552836 5.017634 3.450084 5.648142 2.176549 6.757019 5.921381 1.096026 3.435646 7.893668 7.191074 2.180276 3.919205 8.087392 3.444378 6.810080 7.781458 3.583716 6.020182 3.571944 6.899994 5.365828 0.000000 7.327031 5.544601 4.553805 2.741027 3.455366 4.552181 5.017751 3.449148 5.649484 2.176551 5.922361 6.758932 3.435647 1.096026 7.192370 7.895746 3.919208 2.180278 8.089201 3.444379 6.809102 7.780029 3.585435 6.020298 3.570292 5.366140 6.902067 4.339370 0.000000 3.221873 1.023095 4.525957 3.935744 4.743149 2.076290 3.377396 2.525823 5.874894 4.914315 6.660616 6.660199 5.606687 5.605768 7.984014 7.983668 6.765233 6.764476 8.574149 7.279684 2.061864 2.502036 5.817411 3.749772 2.285620 6.411459 6.410691 5.493632 5.491978 0.000000 7.161626 7.797330 4.713209 6.786864 5.490507 6.780609 5.487574 7.336555 3.450079 7.813557 2.176459 3.918928 8.754841 8.126596 1.095957 3.438897 9.843500 9.288949 2.180114 10.089580 7.951416 9.407395 5.317761 5.331736 8.391656 2.506880 5.014903 8.783418 7.636253 8.688135 0.000000 7.160209 7.796613 4.713210 6.787307 5.491041 6.780196 5.487048 7.336578 3.450079 7.814315 3.918928 2.176458 8.126505 8.756591 3.438897 1.095957 9.289161 9.845325 2.180115 10.090701 7.950266 9.406209 5.318734 5.330775 8.391674 5.014904 2.506878 7.635214 8.785749 8.687571 4.347288 0.000000 9.681121 7.704045 6.793853 4.713447 5.500199 6.791764 7.359936 5.493713 7.817260 3.450706 8.756857 8.128582 2.176579 3.919109 9.842429 9.287668 1.095936 3.439065 10.086657 2.180147 9.045588 9.871982 5.332696 8.408747 5.314156 8.790997 7.644520 2.507327 5.015127 7.456063 10.634322 9.706265 0.000000 9.680716 7.703211 6.794420 4.713464 5.500855 6.791325 7.360015 5.493125 7.818226 3.450705 8.128963 8.758637 3.919107 2.176580 9.288381 9.844364 3.439066 1.095935 10.088104 2.180145 9.044853 9.870858 5.333847 8.408830 5.313047 7.644112 8.793163 5.015124 2.507327 7.454846 9.706592 10.636688 4.347358 0.000000 7.871879 8.694810 5.445736 7.672795 6.274653 7.667536 6.272303 8.270844 3.942918 8.704036 3.444724 3.444724 9.324809 9.325861 2.181659 2.181658 10.439226 10.440161 1.095871 10.958734 8.773201 10.255159 6.008907 6.025889 9.368929 4.350265 4.350264 9.090133 9.092041 9.635515 2.514284 2.514284 11.032422 11.033990 0.000000 10.673631 8.590103 7.681522 5.445932 6.286454 7.678377 8.295282 6.278599 8.710210 3.943630 9.329666 9.330481 3.444837 3.444838 10.441163 10.441888 2.181758 2.181756 10.958872 1.095831 9.985569 10.773878 6.027751 9.386593 6.005707 9.101240 9.102723 4.350575 4.350575 8.271844 11.035738 11.036951 2.514281 2.514277 11.893631 0.000000 3.181585 2.757198 6.367047 6.315419 6.917457 4.130255 5.014214 4.946240 7.459296 7.358746 8.258568 7.988473 7.870966 8.143346 9.413467 9.177341 9.031501 9.269941 9.834259 9.676722 2.190085 1.105958 8.004369 4.865855 4.750067 8.138162 7.644306 7.546862 8.043774 2.554974 10.121428 9.728058 9.577445 9.974416 10.808797 10.638077 0.000000 2.563910 3.368857 6.604419 7.090943 7.430940 4.674673 5.188330 5.792231 7.452315 8.312427 8.024164 8.023230 9.015081 9.014345 9.044960 9.044136 10.255068 10.254425 9.518254 10.825998 2.149559 1.099075 8.510196 4.707443 5.830203 7.865590 7.863900 8.735307 8.733968 3.571078 9.632466 9.631094 10.893757 10.892685 10.411418 11.834154 1.792312 0.000000 3.181639 2.757084 6.366962 6.315297 6.917352 4.130147 5.014136 4.946110 7.459227 7.358624 7.989187 8.257757 8.144100 7.869947 9.177962 9.412762 9.270590 9.030609 9.834213 9.676612 2.190100 1.105959 8.004264 4.865800 4.749930 7.645677 8.136747 8.045212 7.545087 2.554781 9.729134 10.120302 9.975559 9.576034 10.808756 10.637970 1.791076 1.792313 0.000000 C20H17NO 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 0 270.22009999999983 AuxInfo=1/0/N:22,19,20,15,16,17,18,11,12,13,14,5,7,8,21,9,10,3,4,6,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:39O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2;s3s6;s4s6;s3;s4;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s1s2;s21;s5;s7;s8;s11;s12;s13;s14;s2;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2720677 0.1835406 0.1190491 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= 13861 NPrTT= 71389 LenC2= 11717 LenP2D= 36932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.78D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 242 243 244 244 245 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -900.761249230883 -900.725723788162 0.035525442722 -900.973994276178 -0.248270488016 -901.005444877824 -0.031450601646 -901.116538327220 -0.111093449397 -901.122869468607 -0.006331141387 -901.123757600157 -0.000888131549 -901.123981215363 -0.000223615207 -901.123995411271 -0.000014195908 -901.123947492556 0.000047918715 -901.123946580284 0.000000912271 -901.123948052096 -0.000001471811 -901.123948052294 -0.000000000199 -901.123948112394 -0.000000060099 -901.123948117677 -0.000000005283 -901.123948117921 -0.000000000245 -901.123948117968 -0.000000000046 -901.123948118 17 8.964198805828e+02 -5.182756089650e+03 1.841353140733e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 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= 32385 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712458. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 5.11D+02 1.07D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.35D+02 2.44D+00. 117 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 3.50D-01 6.66D-02. 117 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 2.17D-04 1.95D-03. 94 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 4.77D-08 2.20D-05. 16 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 3.97D-12 2.56D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.76D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 581 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.936 2.826 232.212 -0.002 -0.012 174.068 492.542 11.773 381.164 -0.040 -0.023 359.117 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3519.100S Fri Mar 9 20:40:01 2018 -18.74155 -14.04674 -10.01229 -9.95798 -9.92020 -9.91934 -9.91631 -9.91249 -9.91105 -9.90969 -9.90960 -9.90912 -9.90900 -9.90837 -9.90836 -9.90294 -9.90285 -9.90239 -9.90172 -9.90157 -9.90156 -9.89893 -0.95492 -0.86739 -0.79188 -0.77808 -0.76446 -0.71187 -0.70674 -0.67626 -0.67452 -0.66948 -0.65231 -0.65166 -0.58221 -0.56866 -0.55189 -0.54707 -0.54043 -0.52624 -0.50665 -0.48619 -0.45836 -0.45079 -0.44143 -0.42989 -0.41171 -0.40977 -0.40733 -0.40539 -0.40209 -0.39855 -0.37772 -0.37500 -0.37129 -0.36837 -0.36422 -0.35552 -0.34899 -0.33301 -0.32994 -0.32189 -0.31799 -0.31627 -0.30370 -0.30245 -0.29760 -0.28847 -0.26800 -0.22934 -0.22624 -0.22430 -0.22135 -0.21787 -0.20679 -0.19824 -0.05614 -0.04487 -0.04099 -0.03576 -0.03250 -0.03064 -0.00407 0.04155 0.08760 0.09261 0.09352 0.09689 0.09871 0.10103 0.10327 0.12734 0.12880 0.13257 0.13546 0.13793 0.14411 0.14439 0.14874 0.15202 0.15974 0.16003 0.16811 0.17483 0.18416 0.19462 0.20166 0.20838 0.21100 0.21192 0.21770 0.22208 0.22447 0.23768 0.24238 0.24527 0.25051 0.26583 0.26769 0.27634 0.27890 0.28041 0.28287 0.28572 0.29123 0.29518 0.29885 0.31008 0.31407 0.32126 0.32240 0.33140 0.33556 0.34091 0.35346 0.35476 0.35875 0.36173 0.36626 0.37097 0.37894 0.37948 0.38389 0.38941 0.39503 0.40182 0.40322 0.41300 0.41331 0.41663 0.42359 0.43153 0.43677 0.43731 0.44480 0.45545 0.46035 0.46065 0.46458 0.47242 0.48520 0.49643 0.50319 0.50952 0.51888 0.52100 0.54835 0.55347 0.57757 0.58240 0.59656 0.59993 0.60430 0.61268 0.61542 0.62265 0.62755 0.63143 0.64276 0.65641 0.66793 0.67864 0.68104 0.69104 0.70043 0.73285 0.74910 0.75492 0.76949 0.77274 0.80617 0.81073 0.83020 0.84076 0.87902 0.90057 0.91408 0.91730 0.91908 0.92707 0.93849 0.95206 0.95725 0.98404 0.99329 1.01998 1.03281 1.03857 1.04210 1.04667 1.05855 1.09316 1.10070 1.11551 1.15382 1.16217 1.16913 1.17965 1.20066 1.22372 1.23577 1.24726 1.25774 1.30301 1.30662 1.33262 1.36685 1.41607 1.48054 1.50071 1.51603 1.67576 22.26243 22.38934 22.41043 22.45374 22.54582 22.54956 22.55653 22.55784 22.60496 22.60903 22.62753 22.66104 22.66688 22.67617 22.68025 22.69314 22.72034 22.77478 22.78299 22.80639 31.48933 41.54003 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 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.252872 -0.454956 0.334756 0.344200 -0.564267 0.529506 -0.526340 -0.636650 0.255225 0.247233 -0.383311 -0.383303 -0.385457 -0.385469 -0.222157 -0.222153 -0.222176 -0.222173 -0.240325 -0.240222 0.207978 -0.800783 0.267597 0.327028 0.240213 0.241947 0.241949 0.244628 0.244625 0.311705 0.225498 0.225499 0.227053 0.227052 0.227414 0.229112 0.236446 0.269511 0.236438 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N C C C C C C C C C C C C C C C C C C C C -0.252872 -0.143252 0.334756 0.344200 -0.296670 0.529506 -0.199313 -0.396437 0.255225 0.247233 -0.141364 -0.141354 -0.140830 -0.140844 0.003342 0.003346 0.004878 0.004879 -0.012910 -0.011110 0.207978 -0.058388 0.00000 1.33768125e+00 6.54180404e-01 1.45210092e-04 2.81935615e+02 2.82579492e+00 2.32211909e+02 -2.36604794e-03 -1.19853423e-02 1.74067510e+02 -88.9923 -51.5462 -46.2987 -5.5473 -0.0008 -0.0007 -0.0004 3.7426 4.5132 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -88.9912 -51.5366 -46.2872 38.8748 43.7199 52.1426 62.3191 90.2243 102.9786 149.4665 222.4607 226.5514 241.7999 254.4484 282.8827 321.4903 334.0250 350.1720 382.6537 397.4482 398.3742 517.8553 523.8193 567.8641 568.0354 601.2362 608.5902 613.2773 622.7941 639.8285 641.8177 660.6736 696.7697 703.8955 706.9846 718.5128 761.8245 773.4017 813.2632 849.8338 851.7913 881.3021 887.0095 898.9479 918.1803 919.2097 940.7461 943.3789 971.3490 972.8400 980.4414 987.3168 988.1898 991.8972 992.4237 994.5894 1025.3002 1027.3688 1029.5362 1072.1862 1076.9061 1077.3916 1095.0352 1171.5423 1171.8271 1185.8585 1186.6157 1193.3126 1239.3006 1242.4870 1278.4086 1308.1696 1309.2737 1345.5594 1368.4610 1369.1131 1372.5840 1374.5718 1402.3492 1427.9747 1428.1548 1431.4916 1450.3048 1467.3893 1478.7708 1486.9949 1527.1229 1583.0829 1584.0092 1599.1251 1602.1322 1615.3317 1616.6104 1636.2369 2986.8620 3072.0198 3110.9389 3121.8267 3122.3252 3128.0532 3128.5111 3137.0309 3140.2524 3140.4761 3147.5300 3149.1472 3149.5776 3163.9800 3164.3421 3191.2745 3521.0905 1.0485 3.8291 3.7252 5.7928 5.4091 4.8863 5.0023 3.6487 4.6761 4.8486 5.7391 5.8188 3.7280 4.3321 3.8108 5.2653 4.6659 4.7483 4.6767 2.8299 2.8223 3.6312 3.8489 3.2188 3.1996 4.7056 4.7063 7.3026 2.6493 6.3858 4.8319 1.7516 4.7645 1.6939 1.7772 2.0847 1.8894 2.1069 5.8927 1.2449 1.2454 1.6319 3.8504 1.4859 1.4878 1.4506 5.0331 1.3836 1.3852 1.3837 3.5231 4.7475 6.1421 2.7359 1.3890 1.3226 2.3062 2.1975 1.6636 2.1185 1.5994 1.5991 1.8363 1.0527 1.0533 1.1148 1.1164 2.0506 1.8284 2.1572 1.3227 1.3725 1.3693 3.8315 6.7871 6.8309 2.3789 1.8485 2.8432 2.2076 2.2134 4.0310 1.1340 1.0469 2.3032 2.7002 2.1848 6.0051 6.0248 5.7342 6.1577 6.3495 6.4775 5.0713 1.0383 1.0984 1.0917 1.0843 1.0844 1.0876 1.0876 1.0978 1.0925 1.0925 1.0925 1.0969 1.0969 1.1018 1.1018 1.0933 1.0763 0.0049 0.0060 0.0047 0.0052 0.0061 0.0078 0.0114 0.0175 0.0292 0.0638 0.1673 0.1760 0.1284 0.1653 0.1797 0.3206 0.3067 0.3430 0.4035 0.2634 0.2639 0.5737 0.6222 0.6115 0.6083 1.0022 1.0270 1.6182 0.6054 1.5403 1.1727 0.4505 1.3628 0.4945 0.5234 0.6341 0.6461 0.7425 2.2963 0.5297 0.5324 0.7468 1.7849 0.7075 0.7390 0.7221 2.6244 0.7255 0.7700 0.7716 1.9953 2.7267 3.5338 1.5860 0.8060 0.7708 1.4284 1.3666 1.0389 1.4349 1.0929 1.0936 1.2974 0.8512 0.8522 0.9236 0.9262 1.7205 1.6545 1.9621 1.2737 1.3839 1.3829 4.0871 7.4886 7.5441 2.6406 2.0578 3.2943 2.6523 2.6599 4.8668 1.4054 1.3282 2.9674 3.5178 3.0020 8.8670 8.9066 8.6395 9.3124 9.7614 9.9739 7.9995 5.4578 6.1075 6.2250 6.2262 6.2288 6.2703 6.2720 6.3655 6.3476 6.3484 6.3767 6.4090 6.4107 6.4986 6.5001 6.5603 7.8622 0.0109 0.0683 0.0245 0.8319 0.3050 10.4833 1.4698 0.2265 0.3185 3.8565 1.2016 0.5903 0.4459 2.2924 0.0046 1.2300 0.1770 1.2429 0.5842 0.0000 0.0003 36.2253 0.1027 2.6010 8.5331 1.9731 0.3334 9.9210 17.4557 1.2346 1.4108 41.7436 6.9833 47.5463 50.4986 22.5607 68.9826 22.4152 0.6754 0.0008 0.0006 27.7595 2.6406 11.9617 0.7741 0.6593 8.7311 19.6984 0.0228 0.0179 2.5644 4.2681 2.2728 27.0234 3.2307 0.1444 15.1723 0.8696 7.3501 2.5666 4.9536 10.3087 9.6779 0.0129 0.0132 2.6967 1.5283 6.9528 40.9668 70.6820 34.6739 0.8808 0.6400 7.7220 0.1540 0.0820 7.9482 59.0989 113.4493 13.3374 1.2144 229.5459 9.2896 19.5564 53.6624 23.4523 241.1525 1.5100 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