Gaussian 09 GINC-KIMIK2123 CBGUSER 000009600 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 249.15310319999986 0 1 AuxInfo=1/0/N:10,11,7,8,17,18,15,16,6,9,13,19,14,12,1,5,4,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,17.1/rA:39FOOO1NCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s7;s8;s2s4;s3s12;s3;s14;s14;s15;s16;s1s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10098.inp" -scrdir="/scratch/" chk=000009600.chk nprocshared=8 mem=31GB #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 000009600 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 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 9 12 13 14 12 6 7 8 9 20 21 10 22 23 11 24 25 26 27 28 29 30 31 32 33 13 34 35 15 16 17 36 18 37 19 38 19 39 1.3396 1.4216 1.3696 1.4137 1.374 1.2235 1.4625 1.4624 1.4624 1.5204 1.0954 1.0984 1.5192 1.093 1.0971 1.5193 1.0949 1.0973 1.0969 1.093 1.0943 1.0955 1.0962 1.0944 1.0954 1.0961 1.506 1.0971 1.0949 1.3885 1.3885 1.3949 1.0856 1.3948 1.0862 1.3949 1.0861 1.3948 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 9 13 6 6 7 5 5 5 9 9 20 5 5 5 10 10 22 5 5 5 11 11 24 2 2 2 6 6 26 7 7 7 28 28 29 8 8 8 31 31 32 2 2 4 3 3 3 12 12 34 3 3 15 14 14 17 14 14 18 15 15 19 16 16 19 1 1 17 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 14 7 8 8 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 6 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 4 13 13 12 34 35 34 35 35 15 16 16 17 36 36 18 37 37 19 38 38 19 39 39 17 18 18 115.8497 117.0938 110.465 110.4506 110.4597 110.6744 111.9405 111.9147 105.8553 109.8379 106.3598 111.1891 111.3821 112.1413 104.1011 109.9188 107.7593 111.1855 110.5977 111.9723 105.6631 109.5809 107.5886 108.746 109.4888 106.0463 110.5852 112.3181 109.5269 112.4856 111.7938 109.587 108.9871 106.4433 107.2754 112.5507 111.8764 109.4537 109.1227 106.3531 107.1996 125.7002 109.3343 124.9655 108.8427 111.9898 109.4349 106.3627 108.6718 111.4161 119.5821 119.5015 120.9163 119.537 122.636 117.807 119.5421 120.6466 119.8113 120.008 120.0463 119.9447 120.0048 120.0218 119.9734 120.0208 119.9874 119.9918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 14 14 14 13 13 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 2 2 2 4 4 4 3 3 16 16 3 3 15 15 14 14 36 36 14 14 37 37 15 15 38 38 16 16 39 39 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 9 12 12 13 13 13 14 14 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 26 27 4 13 12 34 35 15 16 9 20 21 9 20 21 10 22 23 10 22 23 11 24 25 11 24 25 2 26 27 2 26 27 2 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 3 34 35 3 34 35 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 1 18 1 18 1 17 1 17 -179.9961 -59.0676 59.0138 -0.0091 -179.9677 150.6634 33.3518 -90.7083 29.9982 -149.9885 59.2656 177.0938 -63.6074 -178.2307 -60.4025 58.8964 -177.5052 -61.8856 58.9755 59.9963 175.6159 -63.523 57.5006 174.5648 -65.4529 -179.9925 -62.9283 57.0541 179.2627 59.0107 -63.6821 57.7739 -62.4781 174.8291 -56.6663 -176.9184 60.3889 -74.7446 48.262 167.0614 165.219 -71.7744 47.025 50.0345 173.0411 -68.1595 -75.7584 47.538 166.2077 164.2065 -72.4971 46.1726 48.559 171.8553 -69.475 178.9038 -60.2629 59.7975 -1.0552 119.7781 -120.1615 -179.9813 1.6856 0.0052 -178.3279 179.989 0.0023 0.0025 -179.9842 -0.0099 -179.648 178.4031 -1.235 -0.0054 -179.9968 179.9814 -0.01 -179.9998 0.0071 -0.3614 179.6455 -179.9924 0.0006 -0.0011 179.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 234 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= 11935 NPrTT= 60490 LenC2= 9273 LenP2D= 29106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.58D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00187 0.00238 0.00407 0.00540 0.00643 0.00682 0.00920 0.01255 0.01908 0.02101 0.02156 0.02157 0.02158 0.02161 0.02179 0.02201 0.02207 0.02210 0.02251 0.02276 0.04372 0.04462 0.04723 0.05223 0.05491 0.05548 0.05578 0.05594 0.05635 0.05680 0.05704 0.05742 0.05791 0.06683 0.07757 0.09089 0.09517 0.09565 0.11051 0.11448 0.12623 0.12971 0.12994 0.13268 0.14373 0.15555 0.15984 0.15997 0.16001 0.16011 0.16016 0.16025 0.16065 0.16159 0.16319 0.19318 0.19614 0.20568 0.21645 0.22024 0.22417 0.22480 0.23289 0.24064 0.24411 0.24886 0.24969 0.25005 0.25271 0.26420 0.29360 0.30506 0.30930 0.31456 0.31851 0.33820 0.33969 0.34000 0.34012 0.34078 0.34122 0.34133 0.34188 0.34201 0.34272 0.34277 0.34305 0.34355 0.34448 0.34540 0.34923 0.35130 0.35264 0.35270 0.35437 0.36292 0.36934 0.39605 0.41032 0.42499 0.43195 0.44534 0.46417 0.46628 0.47522 0.48520 0.49569 0.51624 0.54249 0.93806 RFO step: Lambda=-1.76724267D-08. 1 2 3 0.00139940 0.00000180 0.00000000 0.00000084 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 2.66817 2.83029 2.63880 2.74691 2.65904 2.34968 2.80116 2.81356 2.80987 2.89720 2.08646 2.10697 2.91101 2.09084 2.11526 2.91099 2.08793 2.11540 2.08524 2.08699 2.08808 2.08574 2.08996 2.08912 2.08581 2.09000 2.88562 2.09844 2.09417 2.67868 2.67929 2.67374 2.06664 2.65922 2.06636 2.64931 2.06690 2.66122 2.06653 2.03038 2.04198 1.97265 1.98526 1.98412 1.91024 1.91302 1.96699 1.89683 1.91220 1.86299 1.97259 1.88045 1.94090 1.89300 1.91701 1.85513 1.96974 1.87753 1.94423 1.89351 1.91693 1.85732 1.86186 1.90168 1.89775 1.94114 1.96539 1.89463 1.95399 1.92201 1.92662 1.88353 1.87732 1.89872 1.95387 1.92161 1.92751 1.88409 1.87665 1.89845 2.17579 1.87825 2.22893 1.88631 1.94161 1.95091 1.89261 1.90380 1.88756 2.17690 2.00330 2.10298 2.08653 2.12154 2.07510 2.09548 2.07051 2.11720 2.07412 2.11408 2.09499 2.06883 2.11772 2.09663 2.07437 2.07039 2.13842 2.99391 -1.19210 0.86998 -0.04067 3.07981 3.08494 1.00905 -1.10303 0.02806 -3.11413 1.52646 -2.67800 -0.60600 -2.46010 -0.38137 1.69063 -2.66207 -0.57092 1.45553 1.32393 -2.86811 -0.84166 1.28964 -2.90545 -0.87627 -2.70253 -0.61443 1.41475 -3.11832 1.09328 -1.03782 1.07616 -0.99543 -3.12652 -0.95339 -3.02498 1.12711 -1.07882 1.01671 3.11355 3.12044 -1.06721 1.02962 1.09980 -3.08785 -0.99102 -1.07337 1.02252 3.11932 3.13097 -1.05633 1.04047 1.10747 -3.07982 -0.98302 2.94316 -1.23329 0.81861 -0.22038 1.88636 -2.34493 -3.14064 0.00403 0.00158 -3.13693 3.14132 0.00214 -0.00084 -3.14002 -0.00100 3.14130 3.13760 -0.00329 -0.00047 -3.14029 3.13864 -0.00118 3.14149 -0.00033 -0.00080 3.14056 -3.14075 0.00107 -0.00091 3.14092 -0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 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 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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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0.00000 0.00003 0.00001 0.00002 0.00000 2.66811 2.83044 2.63874 2.74693 2.65902 2.34971 2.80116 2.81341 2.80966 2.89717 2.08646 2.10694 2.91101 2.09086 2.11530 2.91103 2.08792 2.11543 2.08523 2.08699 2.08808 2.08575 2.08997 2.08913 2.08582 2.09000 2.88563 2.09846 2.09416 2.67867 2.67932 2.67377 2.06664 2.65920 2.06637 2.64930 2.06691 2.66125 2.06654 2.03026 2.04203 1.97253 1.98540 1.98438 1.91003 1.91311 1.96689 1.89704 1.91226 1.86296 1.97277 1.88035 1.94098 1.89289 1.91697 1.85511 1.96976 1.87759 1.94432 1.89347 1.91684 1.85728 1.86191 1.90167 1.89771 1.94127 1.96525 1.89463 1.95413 1.92205 1.92651 1.88355 1.87726 1.89869 1.95388 1.92163 1.92748 1.88411 1.87664 1.89844 2.17579 1.87831 2.22886 1.88630 1.94157 1.95092 1.89255 1.90386 1.88760 2.17693 2.00331 2.10295 2.08655 2.12159 2.07504 2.09549 2.07050 2.11719 2.07414 2.11404 2.09501 2.06886 2.11771 2.09661 2.07442 2.07039 2.13838 2.99608 -1.18976 0.87231 -0.04102 3.07924 3.08474 1.00895 -1.10316 0.02782 -3.11433 1.52738 -2.67691 -0.60494 -2.45878 -0.37987 1.69209 -2.66276 -0.57171 1.45469 1.32289 -2.86925 -0.84284 1.28902 -2.90607 -0.87686 -2.70293 -0.61484 1.41438 -3.11764 1.09387 -1.03724 1.07673 -0.99495 -3.12605 -0.95293 -3.02461 1.12747 -1.07906 1.01662 3.11337 3.12029 -1.06721 1.02954 1.09977 -3.08774 -0.99099 -1.07336 1.02258 3.11937 3.13091 -1.05633 1.04046 1.10754 -3.07971 -0.98292 2.94176 -1.23478 0.81717 -0.22201 1.88464 -2.34660 -3.14058 0.00409 0.00160 -3.13691 3.14128 0.00210 -0.00085 -3.14003 -0.00102 3.14129 3.13758 -0.00330 -0.00048 -3.14029 3.13864 -0.00117 3.14147 -0.00033 -0.00082 3.14056 -3.14072 0.00108 -0.00088 3.14092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.006262 0.001399 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.689698e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 9 12 13 14 12 6 7 8 9 20 21 10 22 23 11 24 25 26 27 28 29 30 31 32 33 13 34 35 15 16 17 36 18 37 19 38 19 39 1.4119 1.4977 1.3964 1.4536 1.4071 1.2434 1.4823 1.4889 1.4869 1.5331 1.1041 1.115 1.5404 1.1064 1.1193 1.5404 1.1049 1.1194 1.1035 1.1044 1.105 1.1037 1.106 1.1055 1.1038 1.106 1.527 1.1104 1.1082 1.4175 1.4178 1.4149 1.0936 1.4072 1.0935 1.402 1.0938 1.4083 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 9 13 6 6 7 5 5 5 9 9 20 5 5 5 10 10 22 5 5 5 11 11 24 2 2 2 6 6 26 7 7 7 28 28 29 8 8 8 31 31 32 2 2 4 3 3 3 12 12 34 3 3 15 14 14 17 14 14 18 15 15 19 16 16 19 1 1 17 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 14 7 8 8 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 6 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 4 13 13 12 34 35 34 35 35 15 16 16 17 36 36 18 37 37 19 38 38 19 39 39 17 18 18 116.3324 116.997 113.0245 113.7471 113.6816 109.4485 109.6079 112.7 108.6804 109.561 106.7417 113.0211 107.7418 111.2055 108.4608 109.8365 106.2911 112.8579 107.5743 111.3963 108.4902 109.8321 106.4163 106.6769 108.9584 108.7328 111.2189 112.6086 108.5541 111.9553 110.123 110.3872 107.9183 107.5624 108.7885 111.9483 110.0999 110.4379 107.9504 107.5243 108.773 124.6634 107.6156 127.7084 108.0779 111.2461 111.779 108.4388 109.0795 108.1491 124.727 114.7808 120.4921 119.5495 121.5556 118.8947 120.062 118.6313 121.3066 118.8384 121.1277 120.0339 118.5354 121.3364 120.1281 118.8529 118.6246 122.5225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 12 12 12 9 9 14 14 14 13 13 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 2 2 2 4 4 4 3 3 16 16 3 3 15 15 14 14 36 36 14 14 37 37 15 15 38 38 16 16 39 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 9 12 12 13 13 13 14 14 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 26 27 4 13 12 34 35 15 16 9 20 21 9 20 21 10 22 23 10 22 23 11 24 25 11 24 25 2 26 27 2 26 27 2 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 3 34 35 3 34 35 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 1 18 1 18 1 17 1 171.5384 -68.3025 49.8463 -2.3301 176.4603 176.7543 57.8144 -63.199 1.6078 -178.4265 87.4597 -153.438 -34.721 -140.9531 -21.8508 96.8662 -152.5251 -32.7113 83.3958 75.8553 -164.3309 -48.2238 73.891 -166.4698 -50.2066 -154.8433 -35.2042 81.0591 -178.6666 62.64 -59.4627 61.6594 -57.0339 -179.1367 -54.6254 -173.3187 64.5785 -61.812 58.2534 178.393 178.7878 -61.1468 58.9928 63.014 -176.9206 -56.781 -61.4995 58.5862 178.7241 179.3911 -60.5233 59.6146 63.4535 -176.4608 -56.323 168.6305 -70.6622 46.9027 -12.627 108.0802 -134.3548 -179.9454 0.2311 0.0907 -179.7328 179.9846 0.1228 -0.0481 -179.9099 -0.0572 179.9832 179.7711 -0.1886 -0.0271 -179.9256 179.831 -0.0675 179.9942 -0.0191 -0.0457 179.941 -179.9518 0.0615 -0.0519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.15310319999986 AuxInfo=1/0/N:10,11,7,8,17,18,15,16,6,9,13,19,14,12,1,5,4,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,17.1/rA:39FOOO1NCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s7;s8;s2s4;s3s12;s3;s14;s14;s15;s16;s1s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.463320 0.000000 5.490592 3.571426 0.000000 7.982055 2.308372 2.684859 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4.903257 3.727997 5.493892 6.089127 2.459371 6.522799 6.269157 0.000000 6.471427 2.360560 1.453603 2.490058 6.108376 4.767608 6.743279 7.168098 3.766245 7.898808 7.291336 1.527002 0.000000 4.202116 4.786220 1.407103 4.178688 8.520405 7.192607 9.056199 9.606877 6.141575 10.164229 9.697115 3.728091 2.439235 0.000000 3.712190 5.137820 2.502340 5.120462 8.848601 7.428801 9.485316 9.786710 6.603446 10.717552 9.832011 4.383686 2.877612 1.417495 0.000000 3.705287 5.982352 2.379617 4.939046 9.658131 8.396324 10.106202 10.816262 7.238179 11.119713 10.914575 4.782990 3.708108 1.417822 2.461521 0.000000 2.422697 6.543286 3.769264 6.475318 10.236957 8.803294 10.870690 11.140104 8.014571 12.119980 11.159118 5.791124 4.291439 2.447327 1.414885 2.834728 0.000000 2.425259 7.221272 3.685785 6.327615 10.939296 9.629296 11.411078 12.049990 8.540292 12.471122 12.119427 6.094599 4.884371 2.447309 2.842006 1.407199 2.464052 0.000000 1.411936 7.429686 4.193618 6.955865 11.169411 9.779317 11.727513 12.167055 8.849630 12.899089 12.200977 6.485982 5.085576 2.790182 2.425059 2.420065 1.401952 1.408256 0.000000 11.035910 2.663497 6.207538 4.724971 2.124793 1.104107 3.382151 2.513325 2.157288 4.636097 2.758026 4.018407 4.839390 7.260914 7.325866 8.543091 8.658617 9.706325 9.727733 0.000000 10.920789 2.622022 6.012070 4.579098 2.171630 1.114962 2.615970 3.090642 2.176760 4.123161 4.025697 3.908229 4.759766 7.099803 7.265050 8.316927 8.603000 9.503748 9.600711 1.780846 0.000000 12.347179 3.980890 7.016404 4.896443 2.108292 2.517984 1.106425 3.405909 2.862760 2.162532 4.619063 4.831752 6.086161 8.295996 8.811396 9.278979 10.190230 10.591629 10.972910 3.589446 2.451652 0.000000 13.500003 5.062867 8.379056 6.442799 2.162248 2.956515 1.119345 2.693477 4.001647 2.190006 4.203424 6.171158 7.280904 9.577022 9.895113 10.673263 11.244654 11.930003 12.160460 3.727121 2.749728 1.780994 0.000000 14.504408 5.768534 9.344309 7.211224 2.103282 3.401977 2.543798 1.104883 4.517460 2.739470 2.161765 6.962037 8.123228 10.554683 10.797578 11.723353 12.163957 12.987774 13.159224 3.591453 3.915967 3.618158 2.651331 0.000000 13.460213 5.049927 8.645246 6.941787 2.162984 2.707079 2.953022 1.119422 4.159970 3.899845 2.189994 6.396407 7.303612 9.720459 9.760601 10.991179 11.068415 12.163235 12.169181 2.551626 2.972446 3.798679 2.751136 1.781282 0.000000 10.521551 2.129473 5.151639 2.888916 2.752454 2.189229 3.743016 3.797007 1.103461 4.507903 3.767004 2.796134 4.127740 6.433638 6.936162 7.482128 8.335874 8.790513 9.136161 2.491523 3.102488 3.567214 4.637475 4.581430 4.444733 0.000000 10.468918 2.127268 4.954829 2.615220 2.748379 2.207260 3.006281 4.184278 1.104386 3.883625 4.759721 2.661183 4.091583 6.304709 6.944582 7.263592 8.353668 8.615292 9.065594 3.099699 2.580146 2.343329 3.865588 4.804694 4.709205 1.792440 0.000000 15.108345 6.367689 9.677274 7.251172 2.834025 4.274618 2.206063 2.948447 4.946593 1.104966 3.977610 7.315893 8.668580 10.997777 11.481637 12.003982 12.884236 13.346034 13.720602 4.920998 4.678707 3.100063 2.573794 2.167027 3.679088 5.059183 4.742479 0.000000 14.040888 5.508174 8.484645 5.891146 2.778384 3.951797 2.181984 3.607703 4.050739 1.103726 4.420321 6.191514 7.651084 9.859565 10.516141 10.742215 11.927966 12.121646 12.634230 4.788464 4.468269 2.506191 3.106756 3.292923 4.501236 4.083977 3.581019 1.785943 0.000000 14.755082 6.347870 9.322349 6.942415 3.475971 4.610633 2.187030 4.156605 5.031087 1.105959 5.371989 7.119098 8.477520 10.652163 11.253585 11.545190 12.640545 12.894748 13.369328 5.525376 4.731988 2.497139 2.510569 3.645825 4.724511 5.384776 4.472966 1.783701 1.796569 0.000000 12.597571 4.479406 7.846977 6.139024 2.827554 2.913310 4.279707 2.206381 3.702460 5.014690 1.105514 5.649620 6.527516 8.893546 8.944407 10.145270 10.239796 11.299999 11.313527 2.194833 3.801375 4.894047 4.686150 3.099481 2.576817 3.375506 4.592021 4.865546 5.060863 6.076357 0.000000 13.744198 5.305347 8.647030 6.479817 2.776317 3.576671 3.982279 2.181705 4.127298 4.147865 1.103765 6.317769 7.467857 9.834685 10.100799 10.971473 11.450293 12.220537 12.408770 3.367183 4.571046 4.736623 4.589944 2.501413 3.106439 3.602522 4.707164 3.815885 4.012046 5.246523 1.786783 0.000000 14.356371 6.101699 9.568200 7.710417 3.472995 4.134476 4.632034 2.187678 5.138202 5.018301 1.105980 7.304900 8.251444 10.642952 10.691921 11.890788 11.984375 13.061065 13.074942 3.630063 4.888367 5.529633 4.840797 2.501665 2.508413 4.853850 5.847887 4.487319 5.232135 6.037699 1.783725 1.796443 0.000000 6.423736 2.691894 2.125067 3.111841 6.326083 4.969196 7.168693 7.216676 4.071020 8.330018 7.125541 2.153479 1.110448 2.735779 2.820685 4.052509 4.167676 5.080943 5.095970 4.799906 5.097229 6.650643 7.710779 8.230196 7.335037 4.231663 4.629056 8.999121 8.070566 9.015043 6.248158 7.320849 8.018452 0.000000 6.497824 2.511588 2.129882 3.244416 6.105931 4.690922 6.643196 7.128196 3.973919 7.926631 7.412674 2.160120 1.108189 2.781195 2.880212 4.100677 4.236535 5.142325 5.165941 4.768977 4.435977 5.972010 7.022115 8.091425 7.106981 4.568503 4.294849 8.698406 7.828190 8.443333 6.665594 7.731514 8.331424 1.796612 0.000000 4.585959 4.576864 2.800415 5.039658 8.181158 6.726477 8.891567 9.017548 6.068788 10.190780 9.050027 4.095866 2.586197 2.197228 1.093619 3.460948 2.166393 3.935502 3.411547 6.522843 6.543162 8.301209 9.240146 10.056399 8.917439 6.435867 6.538911 10.893313 10.062493 10.772177 8.134728 9.402646 9.860062 2.339391 2.385276 0.000000 4.605291 6.082064 2.551434 4.650688 9.618695 8.459286 9.981106 10.855965 7.187359 10.876629 10.983751 4.770297 4.001315 2.166025 3.440768 1.093473 3.927861 2.185177 3.424569 8.716034 8.431136 9.110117 10.617563 11.701474 11.124166 7.388810 7.073941 11.798229 10.424753 11.255627 10.287579 10.946676 12.002749 4.484221 4.520229 4.352328 0.000000 2.646647 7.080868 4.682494 7.296331 10.679191 9.216254 11.365609 11.476760 8.572083 12.677712 11.466473 6.496021 4.970624 3.447511 2.190480 3.928253 1.093758 3.446811 2.167197 8.971355 8.978155 10.744798 11.666944 12.527594 11.315630 8.909747 9.001200 13.392982 12.549218 13.223909 10.508206 11.837262 12.223244 4.714924 4.783668 2.508830 5.021508 0.000000 2.649877 8.158752 4.564366 7.065012 11.841712 10.570653 12.262948 12.994358 9.423491 13.264077 13.069776 6.967780 5.855188 3.447605 3.935350 2.185564 3.446298 1.093562 2.173716 10.693339 10.455483 11.408139 12.809483 13.907251 13.145642 9.648254 9.425692 14.166958 12.872228 13.649714 12.272208 13.122711 14.030694 6.090323 6.151165 5.028721 2.544107 4.335398 0.000000 1.1959311 0.0860777 0.0829452 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= 211 211 211 211 211 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 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 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 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 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 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= 11935 NPrTT= 60490 LenC2= 9123 LenP2D= 28492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.62D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 213 213 213 213 213 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -924.164723198433 -924.163783077649 0.000940120784 -924.402901864256 -0.239118786607 -924.158616351986 0.244285512269 -924.507421282420 -0.348804930433 -924.537461403193 -0.030040120773 -924.538851222407 -0.001389819214 -924.538960450234 -0.000109227827 -924.538976116714 -0.000015666480 -924.538876861301 0.000099255413 -924.538876992353 -0.000000131052 -924.538877201497 -0.000000209144 -924.538877268427 -0.000000066930 -924.538877284350 -0.000000015923 -924.538877285693 -0.000000001343 -924.538877285837 -0.000000000144 -924.538877285860 -0.000000000023 -924.538877286 17 9.215411511043e+02 -4.881341323654e+03 1.675529196333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206523. IVT= 180548 IEndB= 180548 NGot= 4160749568 MDV= 3807706126 LenX= 3807706126 LenY= 3807652785 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33307106e+00 9.00581893e-01 6.25855366e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.047050378 0.020643293 -0.007805314 0.020205184 0.026661164 0.011281764 -0.002447070 -0.031222418 -0.010086130 -0.008991701 -0.029441313 -0.015536853 0.005384361 -0.001705042 -0.002947596 0.014506537 -0.000224494 -0.006347025 -0.009807326 -0.014337277 -0.013241633 -0.003553085 0.009981298 -0.016858203 -0.022722932 -0.012413907 -0.004359355 -0.011414218 -0.006466204 0.004867577 -0.002933294 0.013143253 0.001081677 0.014101974 0.007428960 0.009230960 -0.009775166 0.007166549 0.004565409 -0.007929101 0.004842713 0.004932606 0.008741824 0.017473329 0.007322041 0.005146573 -0.013454731 -0.007728093 0.006272864 0.011704162 0.004270854 0.008973537 -0.006590983 -0.006003031 -0.040225700 -0.015762095 0.007389245 -0.003131391 0.004822940 -0.003857480 0.001005696 0.001514097 0.014660378 0.009281561 -0.000607829 -0.000756817 0.000670723 0.001707077 0.015016494 -0.003539469 -0.007329446 -0.000141306 -0.002158761 0.001631154 0.014893013 -0.003097348 -0.003456504 -0.005084524 -0.004230301 -0.007794727 -0.000822495 -0.005819466 0.003274508 0.000410728 0.001473688 0.001922104 -0.005368684 -0.001358654 -0.006264924 0.002216426 0.005541896 0.003459389 0.001129193 0.002166366 -0.003078061 -0.004626044 -0.005061779 0.004738290 0.000020303 0.002497753 0.009162916 0.001186215 -0.003530072 0.008727610 0.007093229 -0.004928727 0.000944889 0.002480120 -0.003653552 -0.003904218 -0.001178860 0.002726595 0.005259225 0.002028727 0.004561604 -0.002154749 -0.003327515 0.047050378 0.010810044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -924.566354135875 -924.566369513102 -0.000015377228 -924.566369559338 -0.000000046236 -924.566369615176 -0.000000055838 -924.566369644005 -0.000000028829 -924.566369649357 -0.000000005352 -924.566369649611 -0.000000000254 -924.566369649620 -0.000000000009 -924.566369649628 -0.000000000008 -924.566369650 9 9.201134553535e+02 -4.816633798328e+03 1.644202486384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206523. IVT= 180548 IEndB= 180548 NGot= 4160749568 MDV= 3807706126 LenX= 3807706126 LenY= 3807652785 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.270062 -18.815161 -18.805905 -18.772567 -13.994300 -10.041224 -9.988077 -9.982399 -9.977922 -9.957636 -9.930762 -9.925519 -9.925510 -9.925000 -9.924645 -9.923580 -9.919634 -9.887517 -9.886274 -1.097450 -1.019038 -0.985423 -0.942110 -0.842493 -0.794018 -0.726309 -0.700967 -0.696026 -0.691763 -0.665638 -0.641280 -0.587559 -0.573590 -0.564978 -0.549774 -0.519129 -0.510585 -0.501790 -0.471951 -0.466346 -0.458660 -0.443190 -0.437573 -0.423569 -0.419941 -0.411108 -0.405529 -0.400560 -0.394589 -0.389333 -0.384897 -0.376220 -0.372477 -0.359565 -0.351260 -0.342815 -0.341874 -0.334805 -0.324526 -0.319083 -0.315177 -0.311845 -0.310121 -0.300098 -0.297350 -0.293407 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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 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 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 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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 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13098 0.86133 1.02519 0.91738 1.11909 1.40351 1.39406 0.36046 0.49569 0.50279 1.13240 0.85929 0.94961 0.89838 0.98024 1.21433 1.22123 0.17044 0.41595 0.43380 1.13233 0.85933 0.94610 0.90853 0.95863 1.18603 1.28672 0.16354 0.36463 0.43976 1.13256 0.85912 0.98178 0.85237 1.30815 1.03535 1.02625 0.42914 0.27407 0.29856 1.15937 0.83097 0.82559 0.75257 0.88548 0.91917 1.20972 0.05190 0.06346 0.41218 1.17431 0.81420 0.73216 0.63952 0.79978 0.92984 0.91018 0.03384 0.17745 0.17287 1.17436 0.81426 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1680 2.1587 1.9930 5.0994 -118.3475 -110.6306 -116.8090 -4.2502 -6.3305 -1.3346 -3.0851 4.6317 -1.5466 -4.2502 -6.3305 -1.3346 -179.0400 -8.3562 10.5937 39.2839 -38.0043 -9.0615 27.7285 1.6861 9.0767 20.0603 -15689.8615 -968.2905 -427.2370 -272.2549 -432.7275 131.9001 -36.2589 -79.9160 -50.7397 -2448.6374 -2562.2564 -236.7156 45.0254 -34.8564 52.9478 0 -924.5663696 3.034E-9 1.201E-5 -2.2937072,3.4435686,-1.1498614,-3.1598867,-4.7065914,-0.9922332 C01 [X(C14H20F1N1O3)] -1.6398077 0.8492897 0.7841103 @ -0.000027821 -0.000012963 -0.000000057 0.000035050 -0.000011530 0.000018011 0.000000554 0.000014068 0.000000120 0.000001550 -0.000001216 -0.000013850 -0.000032544 0.000004995 0.000025750 0.000004695 0.000000068 -0.000004046 0.000015338 0.000030344 -0.000027729 0.000028770 -0.000041281 -0.000003940 -0.000029566 0.000000561 -0.000028394 0.000002122 0.000006894 -0.000009109 0.000003163 0.000007971 -0.000003238 -0.000023005 0.000016489 0.000010538 0.000008390 -0.000006197 -0.000002416 -0.000013332 -0.000010094 0.000000092 -0.000004064 -0.000005312 0.000003311 0.000006435 0.000000517 -0.000001029 0.000000728 -0.000007350 0.000005381 -0.000013070 -0.000005904 -0.000001092 0.000043913 0.000012863 0.000019773 -0.000003767 0.000005755 0.000009363 -0.000006152 -0.000003012 -0.000000284 0.000002599 -0.000006487 -0.000011160 -0.000002545 -0.000008191 0.000002288 -0.000002912 0.000003434 0.000000067 -0.000002454 0.000004079 0.000003073 0.000005709 -0.000000788 -0.000001907 -0.000000681 0.000000272 0.000003193 -0.000004545 0.000001428 -0.000011794 -0.000001768 0.000001283 -0.000011156 -0.000002064 0.000000592 -0.000008209 0.000006290 0.000003182 0.000006224 0.000000935 0.000009062 0.000000784 0.000000568 0.000006736 0.000007299 -0.000000252 0.000003038 0.000003995 -0.000001744 -0.000005687 0.000002555 0.000004582 -0.000000330 0.000009217 0.000001310 -0.000000665 -0.000003012 -0.000002127 -0.000003810 0.000012061 0.000001713 -0.000002814 -0.000000674 249.15310319999986 AuxInfo=1/0/N:10,11,7,8,17,18,15,16,6,9,13,19,14,12,1,5,4,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,17.1/rA:39FOOO1NCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s7;s8;s2s4;s3s12;s3;s14;s14;s15;s16;s1s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000009600 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H20FNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.15310319999986 0 1 AuxInfo=1/0/N:10,11,7,8,17,18,15,16,6,9,13,19,14,12,1,5,4,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,17.1/rA:39FOOO1NCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s7;s8;s2s4;s3s12;s3;s14;s14;s15;s16;s1s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14751.inp" -scrdir="/scratch/" chk=000009600-Freq.chk nprocshared=8 mem=21GB #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 000009600 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 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000425 0.000072 0.067076 0.027608 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.621390e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1327.7514747248 230 536 230 72 72 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 0 249.15310319999986 AuxInfo=1/0/N:10,11,7,8,17,18,15,16,6,9,13,19,14,12,1,5,4,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,17.1/rA:39FOOO1NCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s7;s8;s2s4;s3s12;s3;s14;s14;s15;s16;s1s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.802593 0.000000 5.605022 3.612486 0.000000 8.364353 2.339013 2.779230 0.000000 12.534000 3.749146 7.282963 5.169883 0.000000 11.126662 2.431375 6.028512 4.269177 1.482311 0.000000 13.098834 4.480785 7.786474 5.621026 1.488874 2.477982 0.000000 13.498308 4.837888 8.440901 6.459995 1.486918 2.486632 2.491197 0.000000 10.237329 1.497725 4.863949 2.786738 2.461930 1.533134 3.228495 3.703332 0.000000 14.291613 5.670991 8.829435 6.400213 2.526572 3.799704 1.540443 3.185732 4.271492 0.000000 13.511733 5.096176 8.573910 6.629438 2.522560 3.159325 3.818091 1.540427 4.061126 4.306582 0.000000 7.890491 1.396395 2.412935 1.243397 4.903258 3.727998 5.493892 6.089128 2.459372 6.522798 6.269157 0.000000 6.471427 2.360560 1.453602 2.490058 6.108376 4.767609 6.743278 7.168098 3.766245 7.898807 7.291336 1.527002 0.000000 4.202116 4.786220 1.407103 4.178688 8.520405 7.192607 9.056198 9.606877 6.141575 10.164228 9.697114 3.728090 2.439234 0.000000 3.712191 5.137820 2.502340 5.120462 8.848602 7.428801 9.485316 9.786711 6.603446 10.717552 9.832011 4.383686 2.877612 1.417495 0.000000 3.705287 5.982352 2.379617 4.939045 9.658131 8.396324 10.106201 10.816262 7.238179 11.119712 10.914574 4.782990 3.708108 1.417822 2.461522 0.000000 2.422698 6.543286 3.769264 6.475318 10.236957 8.803294 10.870690 11.140104 8.014572 12.119980 11.159118 5.791124 4.291439 2.447327 1.414885 2.834728 0.000000 2.425259 7.221272 3.685786 6.327615 10.939296 9.629296 11.411078 12.049990 8.540292 12.471121 12.119426 6.094598 4.884371 2.447309 2.842007 1.407199 2.464052 0.000000 1.411936 7.429687 4.193618 6.955865 11.169411 9.779317 11.727513 12.167055 8.849630 12.899089 12.200976 6.485981 5.085576 2.790183 2.425059 2.420065 1.401952 1.408256 0.000000 11.035910 2.663496 6.207537 4.724970 2.124793 1.104107 3.382151 2.513325 2.157287 4.636097 2.758026 4.018407 4.839390 7.260913 7.325866 8.543090 8.658617 9.706324 9.727733 0.000000 10.920789 2.622022 6.012069 4.579098 2.171630 1.114962 2.615970 3.090643 2.176760 4.123161 4.025697 3.908229 4.759766 7.099803 7.265050 8.316926 8.602999 9.503747 9.600711 1.780846 0.000000 12.347179 3.980890 7.016404 4.896443 2.108292 2.517984 1.106425 3.405909 2.862761 2.162531 4.619062 4.831752 6.086161 8.295996 8.811396 9.278980 10.190231 10.591629 10.972911 3.589446 2.451652 0.000000 13.500003 5.062867 8.379056 6.442799 2.162249 2.956515 1.119346 2.693478 4.001647 2.190007 4.203424 6.171158 7.280904 9.577022 9.895113 10.673263 11.244654 11.930003 12.160460 3.727121 2.749728 1.780994 0.000000 14.504408 5.768533 9.344308 7.211224 2.103282 3.401977 2.543798 1.104882 4.517460 2.739470 2.161765 6.962037 8.123227 10.554682 10.797577 11.723352 12.163957 12.987774 13.159224 3.591453 3.915967 3.618157 2.651331 0.000000 13.460214 5.049927 8.645246 6.941786 2.162984 2.707079 2.953022 1.119422 4.159970 3.899845 2.189994 6.396407 7.303612 9.720459 9.760601 10.991179 11.068416 12.163235 12.169182 2.551626 2.972446 3.798679 2.751136 1.781281 0.000000 10.521552 2.129473 5.151639 2.888916 2.752453 2.189229 3.743015 3.797007 1.103460 4.507902 3.767003 2.796135 4.127740 6.433638 6.936162 7.482128 8.335875 8.790513 9.136161 2.491522 3.102488 3.567213 4.637475 4.581429 4.444732 0.000000 10.468918 2.127269 4.954829 2.615220 2.748380 2.207260 3.006281 4.184279 1.104386 3.883624 4.759721 2.661183 4.091583 6.304708 6.944582 7.263592 8.353669 8.615292 9.065594 3.099699 2.580146 2.343329 3.865588 4.804694 4.709205 1.792440 0.000000 15.108345 6.367689 9.677274 7.251172 2.834025 4.274618 2.206064 2.948447 4.946593 1.104966 3.977611 7.315893 8.668579 10.997777 11.481637 12.003982 12.884236 13.346034 13.720602 4.920998 4.678707 3.100063 2.573794 2.167027 3.679087 5.059183 4.742479 0.000000 14.040889 5.508174 8.484645 5.891146 2.778385 3.951797 2.181984 3.607703 4.050739 1.103725 4.420321 6.191515 7.651084 9.859564 10.516141 10.742215 11.927967 12.121647 12.634230 4.788464 4.468269 2.506191 3.106757 3.292923 4.501235 4.083977 3.581019 1.785943 0.000000 14.755082 6.347870 9.322349 6.942416 3.475971 4.610633 2.187031 4.156605 5.031087 1.105960 5.371990 7.119099 8.477520 10.652163 11.253585 11.545190 12.640546 12.894748 13.369328 5.525377 4.731989 2.497139 2.510569 3.645826 4.724511 5.384776 4.472966 1.783701 1.796569 0.000000 12.597571 4.479405 7.846976 6.139024 2.827553 2.913310 4.279707 2.206380 3.702459 5.014690 1.105514 5.649620 6.527516 8.893546 8.944407 10.145270 10.239796 11.299999 11.313527 2.194834 3.801375 4.894046 4.686150 3.099481 2.576817 3.375506 4.592021 4.865545 5.060863 6.076357 0.000000 13.744199 5.305346 8.647030 6.479816 2.776316 3.576671 3.982279 2.181705 4.127298 4.147864 1.103766 6.317770 7.467857 9.834685 10.100799 10.971473 11.450294 12.220537 12.408770 3.367184 4.571047 4.736622 4.589944 2.501413 3.106439 3.602522 4.707164 3.815885 4.012046 5.246523 1.786783 0.000000 14.356371 6.101699 9.568199 7.710417 3.472994 4.134475 4.632034 2.187677 5.138202 5.018301 1.105980 7.304900 8.251444 10.642951 10.691921 11.890788 11.984375 13.061065 13.074942 3.630063 4.888367 5.529632 4.840796 2.501664 2.508413 4.853850 5.847887 4.487318 5.232134 6.037699 1.783725 1.796443 0.000000 6.423736 2.691894 2.125067 3.111841 6.326083 4.969196 7.168692 7.216676 4.071020 8.330017 7.125540 2.153479 1.110449 2.735779 2.820685 4.052509 4.167677 5.080943 5.095970 4.799905 5.097229 6.650643 7.710778 8.230196 7.335037 4.231663 4.629056 8.999121 8.070566 9.015043 6.248157 7.320849 8.018451 0.000000 6.497825 2.511588 2.129881 3.244415 6.105931 4.690922 6.643195 7.128196 3.973919 7.926630 7.412673 2.160119 1.108189 2.781194 2.880212 4.100677 4.236536 5.142326 5.165941 4.768976 4.435976 5.972009 7.022115 8.091424 7.106980 4.568503 4.294849 8.698406 7.828190 8.443332 6.665593 7.731514 8.331423 1.796612 0.000000 4.585959 4.576864 2.800415 5.039658 8.181158 6.726477 8.891567 9.017549 6.068788 10.190780 9.050027 4.095866 2.586198 2.197228 1.093619 3.460948 2.166393 3.935501 3.411547 6.522843 6.543162 8.301209 9.240146 10.056399 8.917440 6.435868 6.538911 10.893313 10.062493 10.772177 8.134729 9.402646 9.860062 2.339391 2.385277 0.000000 4.605291 6.082065 2.551434 4.650688 9.618696 8.459286 9.981105 10.855966 7.187359 10.876629 10.983750 4.770297 4.001315 2.166026 3.440769 1.093474 3.927862 2.185177 3.424569 8.716034 8.431136 9.110118 10.617563 11.701474 11.124167 7.388810 7.073942 11.798229 10.424753 11.255627 10.287579 10.946676 12.002749 4.484222 4.520229 4.352329 0.000000 2.646648 7.080868 4.682495 7.296331 10.679192 9.216254 11.365608 11.476760 8.572084 12.677712 11.466473 6.496021 4.970624 3.447511 2.190480 3.928253 1.093759 3.446811 2.167198 8.971355 8.978154 10.744798 11.666944 12.527593 11.315630 8.909747 9.001201 13.392982 12.549219 13.223909 10.508206 11.837263 12.223244 4.714924 4.783669 2.508830 5.021509 0.000000 2.649877 8.158753 4.564366 7.065012 11.841713 10.570653 12.262948 12.994359 9.423491 13.264076 13.069776 6.967780 5.855189 3.447606 3.935351 2.185564 3.446299 1.093562 2.173716 10.693339 10.455483 11.408139 12.809483 13.907251 13.145642 9.648255 9.425692 14.166958 12.872229 13.649714 12.272209 13.122712 14.030694 6.090324 6.151165 5.028721 2.544107 4.335399 0.000000 C14H20FNO3 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 0 249.15310319999986 AuxInfo=1/0/N:10,11,7,8,17,18,15,16,6,9,13,19,14,12,1,5,4,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,17.1/rA:39FOOO1NCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s7;s8;s2s4;s3s12;s3;s14;s14;s15;s16;s1s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1959311 0.0860777 0.0829452 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= 11935 NPrTT= 60490 LenC2= 9123 LenP2D= 28492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.62D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 213 213 213 213 213 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -924.210697330079 -924.172379125808 0.038318204271 -924.413090370835 -0.240711245027 -924.130647127261 0.282443243574 -924.536892686298 -0.406245559037 -924.564829016784 -0.027936330487 -924.566205075772 -0.001376058988 -924.566320000067 -0.000114924295 -924.566339262679 -0.000019262612 -924.566342636973 -0.000003374294 -924.566362049619 -0.000019412646 -924.566362179853 -0.000000130234 -924.566362225627 -0.000000045774 -924.566362313793 -0.000000088167 -924.566362318900 -0.000000005107 -924.566362319615 -0.000000000715 -924.566362319681 -0.000000000065 -924.566362319710 -0.000000000029 -924.566362320 18 9.201136435843e+02 -4.816634323248e+03 1.644202842619e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206907. IVT= 180932 IEndB= 180932 NGot= 2818572288 MDV= 2465528462 LenX= 2465528462 LenY= 2465475121 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= 26565 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= 2818571664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037562. 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= 26565 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= 1.14D-14 1.00D-09 XBig12= 3.03D+02 1.02D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.29D+02 3.58D+00. 117 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 5.73D-01 7.47D-02. 117 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 1.87D-04 1.22D-03. 68 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 3.29D-08 1.89D-05. 8 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 4.41D-12 2.09D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.04D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 546 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.690 -0.048 160.757 1.557 -12.131 113.190 353.028 -1.886 308.991 4.884 -49.473 187.463 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1761.900S 2017-04-16T19:02:13.000+02:00 -24.27006 -18.81516 -18.80590 -18.77257 -13.99427 -10.04122 -9.98807 -9.98240 -9.97791 -9.95764 -9.93076 -9.92552 -9.92550 -9.92499 -9.92464 -9.92358 -9.91963 -9.88751 -9.88628 -1.09745 -1.01904 -0.98542 -0.94211 -0.84248 -0.79401 -0.72631 -0.70096 -0.69602 -0.69176 -0.66564 -0.64128 -0.58755 -0.57359 -0.56498 -0.54977 -0.51913 -0.51058 -0.50179 -0.47195 -0.46634 -0.45866 -0.44319 -0.43757 -0.42357 -0.41994 -0.41111 -0.40553 -0.40056 -0.39459 -0.38933 -0.38490 -0.37622 -0.37247 -0.35956 -0.35126 -0.34281 -0.34188 -0.33480 -0.32453 -0.31908 -0.31518 -0.31184 -0.31012 -0.30010 -0.29735 -0.29341 -0.28021 -0.26531 -0.24431 -0.23840 -0.20127 -0.16788 -0.05890 -0.05156 -0.03351 0.02401 0.04633 0.05487 0.07530 0.08105 0.08732 0.08900 0.09248 0.09766 0.10531 0.11154 0.11960 0.12436 0.13340 0.13644 0.13889 0.14326 0.14655 0.15254 0.15620 0.16048 0.16659 0.16773 0.17477 0.18107 0.18207 0.18393 0.19368 0.19691 0.20269 0.20616 0.21186 0.21376 0.22583 0.23122 0.24078 0.25516 0.26152 0.26590 0.26986 0.27144 0.28484 0.28936 0.29626 0.29921 0.30256 0.30529 0.31224 0.32339 0.32940 0.33902 0.34549 0.34721 0.35686 0.36375 0.37291 0.37698 0.38375 0.38543 0.39322 0.39557 0.40511 0.41488 0.41882 0.41982 0.43244 0.44146 0.44831 0.45400 0.47041 0.47530 0.48262 0.48814 0.49078 0.49827 0.52093 0.53940 0.55030 0.60379 0.61496 0.62675 0.63876 0.64278 0.67850 0.70058 0.71305 0.76730 0.77744 0.79865 0.81840 0.82180 0.83766 0.85061 0.87179 0.88719 0.88845 0.89436 0.89716 0.90404 0.90553 0.92223 0.93234 0.94199 0.96158 0.96664 0.98047 0.99045 0.99569 1.03369 1.04487 1.05295 1.06033 1.06716 1.07932 1.08819 1.09853 1.10313 1.11620 1.12660 1.14023 1.15703 1.17971 1.19461 1.19665 1.25060 1.28440 1.30823 1.35218 1.35760 1.38477 1.44994 1.50342 1.63755 1.72403 1.78381 1.94154 22.24561 22.39455 22.48112 22.48188 22.51923 22.54823 22.55262 22.57638 22.59806 22.61773 22.63568 22.64149 22.66512 22.75132 31.52868 41.49382 41.52303 41.55289 52.99317 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 F O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.210493 -0.275679 -0.245604 -0.197329 -0.110277 -0.384280 -0.328916 -0.327299 -0.260124 -0.667533 -0.669024 0.229961 -0.394559 0.350429 -0.293317 -0.333303 -0.372448 -0.338429 0.314010 0.220372 0.213297 0.207051 0.193692 0.208093 0.190758 0.244583 0.232811 0.208214 0.229161 0.209182 0.207445 0.229524 0.209397 0.239564 0.243301 0.251537 0.264307 0.253737 0.258190 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 F O O O N C C C C C C C C C C C C C C -0.210493 -0.275679 -0.245604 -0.197329 -0.110277 0.049389 0.071826 0.071551 0.217269 -0.020976 -0.022658 0.229961 0.088306 0.350429 -0.041779 -0.068996 -0.118710 -0.080240 0.314010 0.00000 1.64102544e+00 9.63838259e-01 -6.34992939e-01 2.41690457e+02 -4.80943408e-02 1.60757205e+02 1.55696610e+00 -1.21314043e+01 1.13189527e+02 -4.4921 -0.5515 -0.0005 0.0002 0.0007 8.7399 10.5127 23.6792 24.6383 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 9.4581 21.5677 24.5197 28.9829 47.1874 58.4187 68.1332 86.7814 102.5539 128.5274 154.5255 157.9169 176.5945 187.8201 215.8787 236.6844 268.1820 289.8591 305.5477 340.6250 353.7457 377.6871 409.8411 418.2530 445.2841 472.6553 490.6147 507.2834 510.5562 569.2495 627.3017 667.3821 704.5682 728.4335 753.9230 785.5652 795.0798 795.6078 799.7254 822.1314 828.2108 886.3451 913.7521 916.2356 925.8345 947.9374 991.8437 997.4822 1004.0650 1026.5363 1061.5199 1064.6788 1076.6868 1085.6712 1094.5310 1103.7362 1119.9148 1127.0976 1153.2649 1164.6917 1185.2456 1204.9199 1209.3160 1230.9442 1233.7373 1277.5953 1286.9614 1288.6092 1293.2955 1323.0249 1357.7254 1362.9207 1367.2218 1383.6139 1388.0868 1388.7726 1390.3586 1415.1235 1453.8623 1461.4865 1464.0377 1470.2582 1471.1701 1480.1994 1486.2982 1488.0872 1491.1458 1491.7101 1598.7410 1619.7467 1678.8070 2858.7001 2867.0449 2911.6238 2958.2932 2982.6004 2984.7933 3020.1682 3020.7285 3022.3857 3037.4052 3055.3567 3074.9160 3077.5283 3092.5561 3093.8104 3096.3564 3157.0709 3165.5682 3178.1454 3185.3199 3.7145 5.8957 7.0946 4.6231 4.5835 3.1993 3.1570 2.0651 3.1619 2.6594 5.4486 3.9830 3.1636 1.7435 1.4965 2.5478 2.6118 2.2997 2.4951 4.2959 7.4740 4.1728 3.7808 3.0717 3.0096 2.9512 7.1493 2.5080 4.1288 3.4144 7.0252 6.0954 3.6814 4.6177 3.3117 1.1591 1.2764 1.1657 1.2447 5.6879 1.5970 6.9418 2.1093 1.3580 4.7526 1.3340 2.2391 2.7104 1.8731 6.6236 1.6955 2.6964 1.9194 2.1507 2.8870 1.2699 2.0505 2.6463 1.3586 1.4210 2.0973 1.1120 2.2070 1.7199 6.5451 1.1106 1.2082 1.2730 1.2486 1.3201 1.7561 1.3481 1.3875 2.6830 1.3016 1.2454 1.6377 3.7093 1.1227 1.0591 1.0521 1.0645 1.0618 1.0539 1.0711 1.0734 2.3905 1.0829 7.5306 6.8693 10.9188 1.0719 1.0713 1.0706 1.0569 1.0358 1.0358 1.0998 1.0721 1.0755 1.0877 1.0897 1.0984 1.0983 1.1004 1.1005 1.1087 1.0881 1.0887 1.0967 1.0980 0.0002 0.0016 0.0025 0.0023 0.0060 0.0064 0.0086 0.0092 0.0196 0.0259 0.0767 0.0585 0.0581 0.0362 0.0411 0.0841 0.1107 0.1138 0.1372 0.2937 0.5510 0.3507 0.3742 0.3166 0.3516 0.3885 1.0139 0.3803 0.6341 0.6519 1.6288 1.5996 1.0767 1.4436 1.1091 0.4214 0.4754 0.4347 0.4690 2.2651 0.6454 3.2131 1.0377 0.6717 2.4002 0.7063 1.2978 1.5889 1.1126 4.1124 1.1256 1.8008 1.3110 1.4936 2.0378 0.9115 1.5152 1.9807 1.0646 1.1357 1.7359 0.9512 1.9016 1.5355 5.8696 1.0681 1.1790 1.2454 1.2304 1.3614 1.9073 1.4754 1.5282 3.0262 1.4776 1.4152 1.8653 4.3765 1.3981 1.3329 1.3287 1.3558 1.3540 1.3605 1.3941 1.4005 3.1317 1.4198 11.3406 10.6183 18.1311 5.1613 5.1882 5.3474 5.4499 5.4289 5.4368 5.9103 5.7639 5.7883 5.9123 5.9933 6.1192 6.1287 6.2004 6.2063 6.2626 6.3897 6.4276 6.5267 6.5636 0.4665 0.1268 0.2679 0.0348 0.2870 0.2011 0.1128 0.1330 0.7446 3.9946 4.1568 4.3632 5.9800 2.2810 0.8065 1.3531 10.1033 3.4717 5.4587 0.1670 0.0139 1.7025 18.6295 0.1799 9.7823 3.5481 2.3329 20.8453 1.8621 4.0988 0.0387 6.2145 0.1610 42.9426 25.5548 6.4150 10.9305 3.4588 3.9902 1.1777 94.9827 5.8714 2.7024 0.3056 45.4880 0.2272 4.7678 6.5627 0.2957 190.7642 28.5079 55.0662 23.2327 2.7457 4.7766 36.7469 207.8747 416.7597 22.6460 14.0637 118.4620 14.1571 24.3081 26.4239 69.1668 1.1320 7.6281 1.2608 26.8734 4.4178 16.2897 1.8722 12.0586 1.2714 20.2437 20.4224 2.4133 1.8757 87.7776 2.2695 8.7959 1.2504 7.4933 6.2629 13.0692 14.7081 237.5336 17.1793 5.9085 6.0600 187.9637 34.4779 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