Gaussian 09 GINC-KIMIK2035 CBGUSER 000149408 EM64L-G09RevD.01 30-Jul-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 216.1925999999999 0 1 AuxInfo=1/0/N:7,8,5,6,17,18,15,16,13,14,3,4,1,2,11,12,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV: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/rA:32C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3s5;s4s6;;s9;s9;s10;s1s9;s2s10;s3s11;s4s12;s11;s12s17;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14173.inp" -scrdir="/scratch/" chk=000149408.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149408 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 16 17 17 18 3 5 13 4 6 14 7 15 8 16 7 19 20 8 21 22 23 24 25 26 10 11 13 12 14 15 17 16 18 27 28 29 30 18 31 32 1.3659 1.4998 1.3765 1.3659 1.4998 1.3766 1.4992 1.3713 1.4993 1.3712 1.5648 1.0954 1.0956 1.5648 1.0955 1.0955 1.0955 1.0955 1.0955 1.0954 1.4374 1.4339 1.4195 1.4338 1.4194 1.4068 1.3962 1.4068 1.3962 1.0842 1.0842 1.0858 1.0858 1.3912 1.0887 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 6 1 1 7 2 2 8 1 1 1 7 7 19 2 2 2 8 8 21 3 3 3 5 5 23 4 4 4 6 6 25 10 10 11 9 9 12 9 9 15 10 10 16 1 1 9 2 2 10 3 3 11 4 4 12 11 11 18 12 12 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 13 13 6 14 14 7 15 15 8 16 16 7 19 20 19 20 20 8 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 11 13 13 12 14 14 15 17 17 16 18 18 9 27 27 10 28 28 11 29 29 12 30 30 18 31 31 17 32 32 93.7804 122.0495 144.1701 93.7804 122.0492 144.1704 93.8239 121.6688 144.5073 93.8255 121.6667 144.5078 86.194 116.3532 116.3533 114.1477 114.1416 108.4494 86.1972 116.3548 116.3583 114.1403 114.1449 108.4451 86.2017 116.3713 116.3671 114.1341 114.1347 108.434 86.1969 116.368 116.3679 114.1305 114.14 108.4381 119.0569 123.5848 117.3582 119.0589 123.5815 117.3597 121.2364 119.923 118.8406 121.2383 119.9211 118.8406 119.423 118.2021 122.3749 119.4199 118.2018 122.3782 118.2641 119.9883 121.7476 118.2662 119.9862 121.7476 121.0159 120.6778 118.3063 121.0242 120.6778 118.2981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 5 5 13 13 3 3 3 13 13 13 3 3 5 5 6 6 14 14 4 4 4 14 14 14 4 4 6 6 1 1 1 15 15 15 1 1 7 7 2 2 2 16 16 16 2 2 8 8 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 11 11 13 13 10 10 13 13 10 10 11 11 9 9 14 14 9 9 12 12 9 9 17 17 9 9 15 15 10 10 18 18 10 10 16 16 11 11 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 3 3 3 3 5 5 5 5 5 5 13 13 13 13 4 4 4 4 6 6 6 6 6 6 14 14 14 14 7 7 7 7 7 7 15 15 15 15 8 8 8 8 8 8 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 7 15 7 15 7 19 20 7 19 20 9 27 9 27 8 16 8 16 8 21 22 8 21 22 10 28 10 28 5 23 24 5 23 24 11 29 11 29 6 25 26 6 25 26 12 30 12 30 3 23 24 3 23 24 3 23 24 4 25 26 4 25 26 4 25 26 12 14 12 14 15 17 15 17 1 27 1 27 16 18 16 18 2 28 2 28 3 29 3 29 18 31 18 31 4 30 4 30 17 32 17 32 12 32 12 32 0.0191 -179.9923 -179.9983 -0.0098 -0.0183 115.1064 -115.1361 -179.993 -64.8683 64.8892 0.0145 -179.9933 179.9847 -0.023 0.0033 -179.9851 179.9985 0.0101 -0.0031 115.1151 -115.1271 -179.9962 -64.878 64.8798 -0.0049 179.9951 179.9869 -0.0131 -0.0184 115.0979 -115.1346 179.9985 -64.8853 64.8823 0.0 -179.9939 179.9803 -0.0137 -0.0031 115.106 -115.1229 179.9799 -64.911 64.8601 -0.0098 179.9888 -179.9898 0.0088 0.0167 -117.2451 117.274 -117.2236 125.5146 0.0337 117.2562 -0.0057 -125.4866 0.0029 -117.2525 117.2595 -117.2396 125.5051 0.0171 117.2499 -0.0055 -125.4935 -0.009 179.9959 179.9956 0.0004 -179.9956 0.0091 0.0001 -179.9952 179.9861 -0.0058 -0.0094 179.9987 -179.9954 0.0093 0.0 -179.9953 179.9952 -0.0048 0.0 180.0 0.0047 179.9985 180.0 -0.0062 -0.0094 179.9954 179.9952 0.0 0.0047 -179.9938 -179.9999 0.0015 -0.0096 -179.9999 179.995 0.0047 0.0097 -179.9997 -179.995 -0.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8380 LenP2D= 28009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.72D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00855 0.00855 0.01465 0.01466 0.01628 0.01630 0.01703 0.01745 0.01789 0.01890 0.01917 0.01929 0.02129 0.02130 0.02141 0.02162 0.02180 0.02209 0.02210 0.02254 0.02258 0.03855 0.03855 0.04952 0.05032 0.05033 0.05078 0.05402 0.05403 0.06940 0.06943 0.07296 0.07296 0.07647 0.07711 0.08006 0.08007 0.12977 0.16000 0.16000 0.16000 0.16003 0.16098 0.22478 0.22760 0.23078 0.23086 0.23216 0.23853 0.24126 0.24745 0.25000 0.25000 0.25297 0.25871 0.26357 0.29917 0.29924 0.31764 0.32417 0.34176 0.34184 0.34186 0.34188 0.34188 0.34192 0.34195 0.34303 0.34836 0.34958 0.35036 0.35302 0.35331 0.35486 0.35866 0.36164 0.39808 0.40337 0.40873 0.42344 0.43060 0.44812 0.45260 0.46053 0.46204 0.46948 0.48486 0.48601 0.49991 0.50131 RFO step: Lambda=-5.43023786D-06. 1 2 0.00150641 0.00000092 0.00000048 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.69646 2.90611 2.62461 2.69646 2.90611 2.62461 2.90529 2.62130 2.90529 2.62130 3.02469 2.08694 2.08692 3.02469 2.08693 2.08693 2.08671 2.08670 2.08670 2.08670 2.77640 2.74839 2.72248 2.74840 2.72248 2.72188 2.72829 2.72188 2.72829 2.06686 2.06686 2.07178 2.07178 2.60962 2.07249 2.07249 1.62679 2.14318 2.51322 1.62679 2.14318 2.51322 1.62782 2.12441 2.53095 1.62782 2.12441 2.53095 1.51447 2.01859 2.01862 1.99678 1.99679 1.89829 1.51447 2.01858 2.01863 1.99677 1.99680 1.89829 1.51410 2.01820 2.01823 1.99730 1.99732 1.89836 1.51410 2.01820 2.01823 1.99729 1.99732 1.89837 2.08116 2.12232 2.07970 2.08116 2.12233 2.07970 2.12013 2.08126 2.08179 2.12013 2.08126 2.08179 2.05438 2.11794 2.11087 2.05438 2.11794 2.11087 2.04457 2.15556 2.08305 2.04457 2.15556 2.08305 2.12077 2.06185 2.10057 2.12076 2.06185 2.10057 0.00005 -3.14153 -3.14158 0.00002 -0.00005 2.01752 -2.01764 -3.14159 -1.12401 1.12401 0.00000 -3.14157 3.14153 -0.00004 0.00002 -3.14151 3.14154 0.00001 -0.00002 2.01754 -2.01762 -3.14151 -1.12395 1.12408 0.00001 -3.14156 3.14149 -0.00009 -0.00005 2.01785 -2.01797 3.14153 -1.12375 1.12360 -0.00003 3.14158 3.14158 0.00001 -0.00002 2.01787 -2.01795 3.14148 -1.12382 1.12355 -0.00003 3.14157 -3.14151 0.00009 0.00004 -2.03771 2.03783 -2.03824 2.20719 -0.00045 2.03836 0.00060 -2.20704 0.00002 -2.03773 2.03781 -2.03825 2.20718 -0.00046 2.03834 0.00059 -2.20705 -0.00001 3.14158 3.14157 -0.00003 3.14158 -0.00001 0.00000 -3.14158 -3.14159 -0.00002 -0.00001 3.14156 -3.14159 0.00002 0.00000 -3.14157 3.14157 -0.00003 -0.00002 3.14156 0.00002 3.14159 -3.14158 -0.00001 0.00002 -3.14159 -3.14157 0.00001 0.00002 -3.14157 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 -0.00001 3.14158 3.14159 0.00000 -0.00017 -0.00020 -0.00025 -0.00017 -0.00020 -0.00024 -0.00018 -0.00037 -0.00018 -0.00037 -0.00040 -0.00012 -0.00011 -0.00040 -0.00012 -0.00012 -0.00010 -0.00010 -0.00010 -0.00010 0.00010 -0.00054 0.00034 -0.00054 0.00034 0.00017 -0.00009 0.00016 -0.00008 -0.00017 -0.00017 -0.00007 -0.00007 0.00005 -0.00009 -0.00009 -0.00005 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00002 -0.00011 0.00013 -0.00002 -0.00011 0.00013 0.00006 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00006 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00006 0.00035 -0.00029 -0.00006 0.00035 -0.00029 0.00013 0.00021 -0.00035 0.00013 0.00021 -0.00035 0.00013 -0.00016 0.00003 0.00013 -0.00016 0.00003 0.00009 -0.00006 -0.00003 0.00009 -0.00006 -0.00003 -0.00015 0.00005 0.00010 -0.00015 0.00005 0.00010 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 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 0.00029 0.00016 -0.00026 0.00029 0.00016 -0.00026 0.00015 -0.00021 0.00015 -0.00021 -0.00027 -0.00005 -0.00005 -0.00027 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00006 -0.00004 -0.00056 0.00017 -0.00056 0.00017 0.00020 0.00033 0.00020 0.00033 -0.00001 -0.00001 -0.00005 -0.00005 -0.00028 0.00002 0.00002 -0.00007 0.00010 -0.00003 -0.00007 0.00010 -0.00003 -0.00013 -0.00004 0.00017 -0.00013 -0.00004 0.00017 0.00007 -0.00017 -0.00018 -0.00005 -0.00005 0.00030 0.00007 -0.00017 -0.00017 -0.00005 -0.00005 0.00030 0.00013 -0.00020 -0.00020 -0.00005 -0.00005 0.00030 0.00013 -0.00020 -0.00020 -0.00005 -0.00005 0.00029 0.00003 -0.00022 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-0.00157 -0.00037 -0.00037 -0.00033 -0.00033 -0.00033 -0.00033 0.00028 -0.00170 0.00108 -0.00170 0.00108 0.00068 0.00024 0.00068 0.00024 -0.00048 -0.00048 -0.00020 -0.00020 -0.00007 -0.00023 -0.00023 -0.00031 0.00022 0.00009 -0.00031 0.00023 0.00009 -0.00022 -0.00057 0.00079 -0.00022 -0.00057 0.00079 0.00034 -0.00034 -0.00034 -0.00009 -0.00008 0.00044 0.00034 -0.00034 -0.00035 -0.00008 -0.00009 0.00044 0.00020 -0.00030 -0.00030 -0.00003 -0.00002 0.00037 0.00020 -0.00029 -0.00031 -0.00001 -0.00003 0.00037 -0.00031 0.00122 -0.00091 -0.00031 0.00122 -0.00091 0.00060 0.00097 -0.00157 0.00060 0.00097 -0.00157 0.00041 -0.00049 0.00009 0.00041 -0.00049 0.00009 0.00025 0.00032 -0.00057 0.00025 0.00032 -0.00057 -0.00066 -0.00026 0.00092 -0.00066 -0.00026 0.00092 -0.00006 -0.00004 -0.00003 -0.00001 0.00005 0.00006 0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00005 0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00004 0.00002 0.00005 0.00007 0.00003 0.00003 0.00005 0.00001 0.00002 -0.00001 0.00005 0.00002 0.00000 0.00004 -0.00001 0.00004 0.00007 0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00005 0.00019 -0.00029 0.00019 0.00043 -0.00005 -0.00028 -0.00004 -0.00052 0.00000 0.00023 -0.00025 0.00022 0.00045 -0.00003 -0.00025 -0.00002 -0.00050 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 2.69649 2.90570 2.62395 2.69649 2.90570 2.62395 2.90496 2.62042 2.90496 2.62042 3.02312 2.08656 2.08656 3.02312 2.08657 2.08656 2.08637 2.08637 2.08637 2.08637 2.77668 2.74669 2.72356 2.74669 2.72356 2.72257 2.72853 2.72257 2.72853 2.06638 2.06638 2.07158 2.07158 2.60954 2.07226 2.07226 1.62648 2.14340 2.51331 1.62648 2.14340 2.51331 1.62760 2.12384 2.53175 1.62760 2.12384 2.53175 1.51481 2.01825 2.01828 1.99669 1.99671 1.89873 1.51481 2.01825 2.01828 1.99669 1.99671 1.89873 1.51430 2.01790 2.01793 1.99727 1.99730 1.89874 1.51430 2.01791 2.01792 1.99728 1.99730 1.89874 2.08085 2.12354 2.07879 2.08085 2.12355 2.07879 2.12073 2.08223 2.08022 2.12073 2.08223 2.08022 2.05479 2.11744 2.11096 2.05479 2.11744 2.11095 2.04482 2.15589 2.08248 2.04482 2.15589 2.08248 2.12011 2.06158 2.10149 2.12011 2.06158 2.10149 0.00000 -3.14157 3.14158 0.00001 0.00000 2.01759 -2.01761 -3.14158 -1.12399 1.12400 0.00000 -3.14159 3.14158 -0.00001 0.00001 -3.14153 3.14156 0.00001 -0.00001 2.01757 -2.01762 -3.14153 -1.12395 1.12404 0.00002 -3.14157 3.14152 -0.00007 0.00000 2.01793 -2.01795 3.14156 -1.12370 1.12361 -0.00001 3.14158 -3.14156 0.00002 -0.00001 2.01791 -2.01796 3.14151 -1.12375 1.12356 -0.00002 3.14157 -3.14154 0.00006 0.00000 -2.03752 2.03754 -2.03805 2.20762 -0.00050 2.03808 0.00056 -2.20756 0.00001 -2.03751 2.03755 -2.03803 2.20763 -0.00049 2.03809 0.00057 -2.20755 -0.00001 3.14157 3.14158 -0.00002 -3.14159 0.00001 0.00001 -3.14158 3.14159 -0.00001 -0.00001 3.14158 -3.14159 0.00001 0.00001 -3.14158 3.14158 -0.00002 -0.00002 3.14157 0.00000 -3.14158 3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00001 -3.14158 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000537 0.000121 0.006149 0.001507 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.050618e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 16 17 17 18 3 5 13 4 6 14 7 15 8 16 7 19 20 8 21 22 23 24 25 26 10 11 13 12 14 15 17 16 18 27 28 29 30 18 31 32 1.4269 1.5378 1.3889 1.4269 1.5378 1.3889 1.5374 1.3871 1.5374 1.3871 1.6006 1.1044 1.1044 1.6006 1.1044 1.1044 1.1042 1.1042 1.1042 1.1042 1.4692 1.4544 1.4407 1.4544 1.4407 1.4404 1.4437 1.4404 1.4437 1.0937 1.0937 1.0963 1.0963 1.381 1.0967 1.0967 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 5 4 4 6 1 1 7 2 2 8 1 1 1 7 7 19 2 2 2 8 8 21 3 3 3 5 5 23 4 4 4 6 6 25 10 10 11 9 9 12 9 9 15 10 10 16 1 1 9 2 2 10 3 3 11 4 4 12 11 11 18 12 12 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 13 13 6 14 14 7 15 15 8 16 16 7 19 20 19 20 20 8 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 11 13 13 12 14 14 15 17 17 16 18 18 9 27 27 10 28 28 11 29 29 12 30 30 18 31 31 17 32 32 93.2082 122.795 143.9968 93.2084 122.7949 143.9967 93.2674 121.7196 145.013 93.2673 121.7197 145.013 86.7729 115.6569 115.6584 114.4071 114.4077 108.7639 86.773 115.6562 115.6591 114.4067 114.408 108.7639 86.7515 115.6346 115.6361 114.4368 114.4379 108.7683 86.7514 115.6344 115.6361 114.4363 114.4383 108.7686 119.2418 121.6003 119.158 119.2417 121.6003 119.1579 121.4747 119.2473 119.278 121.4747 119.2473 119.278 117.7072 121.3489 120.9439 117.7073 121.3489 120.9438 117.1455 123.5046 119.3499 117.1454 123.5046 119.3499 121.511 118.1352 120.3538 121.5109 118.1352 120.354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 5 5 13 13 3 3 3 13 13 13 3 3 5 5 6 6 14 14 4 4 4 14 14 14 4 4 6 6 1 1 1 15 15 15 1 1 7 7 2 2 2 16 16 16 2 2 8 8 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 11 11 13 13 10 10 13 13 10 10 11 11 9 9 14 14 9 9 12 12 9 9 17 17 9 9 15 15 10 10 18 18 10 10 16 16 11 11 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 3 3 3 3 5 5 5 5 5 5 13 13 13 13 4 4 4 4 6 6 6 6 6 6 14 14 14 14 7 7 7 7 7 7 15 15 15 15 8 8 8 8 8 8 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 7 15 7 15 7 19 20 7 19 20 9 27 9 27 8 16 8 16 8 21 22 8 21 22 10 28 10 28 5 23 24 5 23 24 11 29 11 29 6 25 26 6 25 26 12 30 12 30 3 23 24 3 23 24 3 23 24 4 25 26 4 25 26 4 25 26 12 14 12 14 15 17 15 17 1 27 1 27 16 18 16 18 2 28 2 28 3 29 3 29 18 31 18 31 4 30 4 30 17 32 17 32 12 32 12 0.0029 -179.9966 180.0007 0.0012 -0.0028 115.5956 -115.6021 -179.9997 -64.4013 64.401 0.0001 -179.9988 179.9964 -0.0025 0.0011 -179.9952 179.997 0.0007 -0.001 115.5968 -115.6009 -179.9952 -64.3974 64.4049 0.0008 -179.9984 179.9939 -0.0052 -0.0028 115.6144 -115.6214 179.9965 -64.3864 64.3778 -0.0018 179.9994 -180.0009 0.0004 -0.001 115.6155 -115.6201 179.9934 -64.39 64.3744 -0.0018 179.9986 -179.9953 0.005 0.0026 -116.7523 116.7592 -116.7824 126.4628 -0.0258 116.7893 0.0344 -126.4541 0.001 -116.7536 116.7577 -116.7832 126.4622 -0.0265 116.7885 0.034 -126.4548 -0.0007 179.9993 179.9985 -0.0015 -180.0007 -0.0003 0.0 -179.9995 180.0001 -0.001 -0.0007 179.9982 -180.0 0.001 0.0001 -179.999 179.9989 -0.0019 -0.0011 179.998 0.0012 -180.0 180.0008 -0.0004 0.0011 -179.9997 -179.9985 0.0007 0.0014 -179.999 -179.9996 0.0001 -0.0002 179.9996 -179.9993 0.0005 -0.0008 -180.0006 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1925999999999 AuxInfo=1/0/N:7,8,5,6,17,18,15,16,13,14,3,4,1,2,11,12,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV: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/rA:32C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3s5;s4s6;;s9;s9;s10;s1s9;s2s10;s3s11;s4s12;s11;s12s17;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.753600 0.000000 1.365931 6.505508 0.000000 6.505508 1.365931 7.031400 0.000000 1.499817 7.074059 2.094126 7.924165 0.000000 7.074059 1.499817 7.924165 2.094126 8.306600 0.000000 2.094392 7.784250 1.499191 8.422513 1.564799 9.143163 0.000000 7.784350 2.094488 8.422613 1.499283 9.143262 1.564846 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0.0052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1925999999999 AuxInfo=1/0/N:7,8,5,6,17,18,15,16,13,14,3,4,1,2,11,12,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV: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/rA:32C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3s5;s4s6;;s9;s9;s10;s1s9;s2s10;s3s11;s4s12;s11;s12s17;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.750368 0.000000 1.426908 6.560044 0.000000 6.560044 1.426907 7.129650 0.000000 1.537849 7.100182 2.155611 8.013673 0.000000 7.100178 1.537847 8.013669 2.155611 8.355567 0.000000 2.156332 7.847860 1.537411 8.541673 1.600598 9.235650 0.000000 7.847859 2.156331 8.541673 1.537413 9.235654 1.600599 9.901824 0.000000 2.421823 3.783347 2.832614 4.301005 3.957118 5.285340 4.251862 5.711933 0.000000 3.783347 2.421823 4.301005 2.832614 5.285344 3.957115 5.711932 4.251862 1.469208 0.000000 2.795340 4.942999 2.412866 5.140773 4.222715 6.479197 3.949074 6.649269 1.454386 2.522191 0.000000 4.943001 2.795341 5.140774 2.412867 6.479201 4.222716 6.649269 3.949077 2.522192 1.454389 2.890132 0.000000 1.388886 4.365705 2.472227 5.229834 2.783847 5.713234 3.527254 6.476040 1.440674 2.540142 2.496502 3.852564 0.000000 4.365707 1.388885 5.229836 2.472225 5.713240 2.783841 6.476042 3.527251 2.540143 1.440674 3.852563 2.496503 2.979007 0.000000 2.457946 6.262062 1.387133 6.561453 3.521516 7.784695 2.789653 8.056205 2.525351 3.853928 1.440358 4.329760 2.908505 5.064019 0.000000 6.262064 2.457948 6.561455 1.387134 7.784700 3.521517 8.056206 2.789655 3.853930 2.525352 4.329761 1.440359 5.064020 2.908506 5.768662 0.000000 4.239007 5.090202 3.734013 4.877350 5.653737 6.595707 5.238828 6.412431 2.500291 2.877561 1.443747 2.464859 3.811649 4.317699 2.488573 3.762876 0.000000 5.090203 4.239009 4.877351 3.734014 6.595710 5.653738 6.412430 5.238832 2.877563 2.500293 2.464861 1.443747 4.317701 3.811651 3.762876 2.488575 1.380950 0.000000 2.248396 7.425062 2.939170 8.409886 1.104359 8.601344 2.289619 9.564046 4.528279 5.770589 4.898654 7.011782 3.288210 6.062560 4.257722 8.268238 6.318133 7.207260 0.000000 2.248408 7.425088 2.939225 8.409938 1.104352 8.601338 2.289621 9.564075 4.528329 5.770637 4.898733 7.011855 3.288227 6.062575 4.257811 8.268307 6.318225 7.207351 1.795500 0.000000 7.425030 2.248384 8.409857 2.939173 8.601313 1.104357 9.564009 2.289613 5.770558 4.528251 7.011754 4.898638 6.062524 3.288178 8.268209 4.257719 7.207235 6.318115 8.891550 8.708350 0.000000 7.425110 2.248417 8.409960 2.939225 8.601367 1.104356 9.564104 2.289629 5.770661 4.528352 7.011875 4.898751 6.062599 3.288249 8.268326 4.257818 7.207370 6.318245 8.708411 8.891555 1.795501 0.000000 2.939726 8.525014 2.247643 9.189395 2.289891 9.914012 1.104238 10.558513 4.929575 6.376618 4.525566 7.257009 4.263517 7.165933 3.297217 8.666560 5.728478 6.942135 3.089119 2.513757 10.163197 10.320672 0.000000 2.939786 8.525091 2.247656 9.189456 2.289900 9.914114 1.104232 10.558593 4.929632 6.376680 4.525588 7.257051 4.263588 7.166017 3.297203 8.666608 5.728489 6.942156 2.513767 3.089086 10.320684 10.163420 1.795352 0.000000 8.525040 2.939730 9.189424 2.247640 9.914044 2.289882 10.558548 1.104235 6.376647 4.929602 7.257038 4.525590 7.165959 4.263535 8.666588 3.297229 6.942165 5.728508 10.163265 10.320669 3.089103 2.513755 11.279457 11.135734 0.000000 8.525060 2.939777 9.189425 2.247660 9.914084 2.289906 10.558555 1.104234 6.376648 4.929603 7.257020 4.525567 7.165983 4.263561 8.666576 3.297195 6.942126 5.728465 10.320690 10.163355 2.513766 3.089102 11.135655 11.279531 1.795355 0.000000 2.169296 4.004573 3.465410 5.104665 3.202137 5.168925 4.294830 6.160885 2.211843 2.790562 3.497014 4.233669 1.093733 2.658235 4.002064 5.232909 4.706738 4.987433 3.506231 3.506227 5.427037 5.427075 5.015562 5.015637 6.862804 6.862853 0.000000 4.004574 2.169295 5.104667 3.465408 5.168931 3.202131 6.160888 4.294827 2.790563 2.211843 4.233668 3.497015 2.658235 1.093733 5.232908 4.002065 4.987431 4.706740 5.427076 5.427050 3.506192 3.506253 6.862780 6.862886 5.015580 5.015608 1.970442 0.000000 3.471259 7.139238 2.192040 7.284177 4.324662 8.674907 3.252054 8.808657 3.509154 4.717829 2.196493 4.938146 4.004558 6.016536 1.096340 6.343884 2.700910 4.079379 5.045837 5.045936 9.186893 9.187019 3.562985 3.562936 9.384159 9.384137 5.098212 6.271197 0.000000 7.139240 3.471260 7.284180 2.192042 8.674912 4.324664 8.808658 3.252058 4.717831 3.509156 4.938148 2.196494 6.016538 4.004559 6.343885 1.096340 4.079380 2.700912 9.186922 9.187000 5.045836 5.045942 9.384129 9.384170 3.562997 3.562932 6.271198 5.098213 6.768104 0.000000 4.860670 6.159623 4.058444 5.849732 6.142072 7.650177 5.449402 7.371933 3.483823 3.974222 2.186432 3.460507 4.679745 5.414414 2.680958 4.641973 1.096715 2.154179 6.830382 6.830482 8.266321 8.266464 5.834303 5.834293 7.858779 7.858730 5.649840 6.068432 2.426632 4.768325 0.000000 6.159624 4.860672 5.849732 4.058446 7.650179 6.142074 7.371932 5.449407 3.974223 3.483825 3.460508 2.186432 5.414415 4.679746 4.641973 2.680959 2.154180 1.096715 8.266345 8.266444 6.830369 6.830501 7.858747 7.858759 5.834333 5.834274 6.068433 5.649841 4.768323 2.426634 2.489377 0.000000 1.0651383 0.2436681 0.1993193 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8366 LenP2D= 27791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.16D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -693.035648287727 -693.139680544678 -0.104032256951 -693.283342031202 -0.143661486524 -693.282415769874 0.000926261328 -693.296686853317 -0.014271083443 -693.296939746525 -0.000252893208 -693.296954440576 -0.000014694051 -693.296963841263 -0.000009400687 -693.296916042916 0.000047798347 -693.296916413541 -0.000000370625 -693.296916394584 0.000000018957 -693.296916538040 -0.000000143456 -693.296916553658 -0.000000015618 -693.296916553883 -0.000000000225 -693.296916553954 -0.000000000070 -693.296916553943 0.000000000011 -693.296916554 16 6.912067940115e+02 -3.936820100269e+03 1.388982403651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.13615470e-05 -2.78824947e-01 1.07095704e-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 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 0.030542825 -0.031066370 -0.000043138 -0.030608932 -0.031089018 -0.000002943 -0.014258629 0.040702336 0.000040837 0.014326883 0.040616314 0.000005444 -0.009189552 -0.020292053 0.000116708 0.009204287 -0.020265284 0.000006501 -0.022092725 0.003117838 -0.000044306 0.021998901 0.003112867 -0.000054069 -0.009073951 -0.004839765 0.000010282 0.009017319 -0.004876286 -0.000019593 -0.006688329 -0.009720038 -0.000016544 0.006691992 -0.009660564 0.000015725 0.006888895 -0.018722530 0.000013951 -0.006761273 -0.018746305 0.000001509 -0.021762947 0.009509311 0.000004630 0.021731876 0.009591992 -0.000005451 0.032494256 0.028483111 0.000015427 -0.032484131 0.028529900 -0.000016222 -0.000198212 -0.004048067 -0.004367991 -0.000176514 -0.003998704 0.004274794 0.000183546 -0.004032583 0.004343106 0.000187917 -0.004032618 -0.004342819 -0.003374146 0.002113261 0.004302256 -0.003380262 0.002109589 -0.004286461 0.003368496 0.002112290 -0.004282495 0.003404061 0.002113928 0.004331414 0.008259669 -0.005262821 -0.000002194 -0.008257581 -0.005260952 0.000003373 0.001188161 0.009257902 -0.000002320 -0.001192290 0.009261349 -0.000002117 -0.005316757 0.002641707 0.000000737 0.005327146 0.002640264 0.000001968 0.040702336 0.013055092 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -693.318548377359 -693.318587504604 -0.000039127245 -693.318579023820 0.000008480784 -693.318589232476 -0.000010208656 -693.318589513192 -0.000000280716 -693.318589526579 -0.000000013387 -693.318589530592 -0.000000004013 -693.318589530981 -0.000000000389 -693.318589530984 -0.000000000003 -693.318589530970 0.000000000014 -693.318589531 10 6.897079807369e+02 -3.896002434027e+03 1.369470876045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 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 -9.914824 -9.914651 -9.911753 -9.911730 -9.905174 -9.905170 -9.905029 -9.905027 -9.902697 -9.902674 -9.902339 -9.902336 -9.901163 -9.901156 -9.900794 -9.900782 -9.898381 -9.897970 -0.804807 -0.795377 -0.767632 -0.724713 -0.710797 -0.672782 -0.669879 -0.625620 -0.617636 -0.575493 -0.570109 -0.549395 -0.534503 -0.520491 -0.515162 -0.461451 -0.447999 -0.435446 -0.421315 -0.413901 -0.413495 -0.411032 -0.388537 -0.378358 -0.376126 -0.362207 -0.346285 -0.344131 -0.324541 -0.324390 -0.320436 -0.309513 -0.303675 -0.302924 -0.289932 -0.282107 -0.273290 -0.269183 -0.264649 -0.242659 -0.226402 -0.192084 -0.183768 -0.060817 -0.056684 -0.022194 -0.000601 0.043723 0.071501 0.073668 0.077611 0.079152 0.090969 0.096049 0.114580 0.123230 0.125696 0.128842 0.133688 0.147765 0.151364 0.157501 0.158895 0.171725 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22.489829 22.568131 22.574119 22.588135 22.600383 22.601044 22.654929 22.662730 22.674762 22.713637 22.739626 22.759325 22.778241 22.789674 22.807278 22.846553 15.954949 15.953402 15.952904 15.955419 15.957933 15.958270 15.957393 15.957630 15.951897 15.954313 15.952255 15.952613 15.953456 15.954188 15.952891 15.954172 15.953260 15.954021 1.455081 1.450041 1.460962 1.485338 1.548258 1.534219 1.622981 1.606531 1.627708 1.478977 1.490425 1.339223 1.503111 1.395184 1.535765 1.146019 1.128257 1.581689 1.301777 0.876199 0.878441 1.314934 1.294278 1.323738 1.274430 1.466065 0.912739 1.469699 1.033481 1.034391 1.406449 1.304843 0.999089 1.372731 1.542300 1.597173 1.518373 1.051762 1.533467 1.124957 1.162502 1.250531 1.238906 1.431270 1.376918 1.437152 1.455870 1.621278 1.093485 1.080343 1.173707 1.182558 1.641844 1.200713 1.107100 1.112339 1.177834 1.196040 1.322197 1.108221 1.751952 1.342458 1.354308 1.349973 1.388808 1.378179 1.331230 1.046392 1.909315 1.290742 1.260157 1.238641 0.980245 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57.395541 57.399872 57.409586 57.394219 57.389719 57.382888 57.382594 6.897079807369D+02 PT1034.900S 2017-07-30T17:01:59.000+02:00 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 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 0.277275 0.277253 0.246575 0.246549 -0.562361 -0.562372 -0.549520 -0.549498 0.207003 0.207117 0.502726 0.502660 -0.606339 -0.606400 -0.682980 -0.682947 -0.536152 -0.536062 0.241731 0.241624 0.241686 0.241685 0.239972 0.239939 0.239933 0.240000 0.241380 0.241383 0.254760 0.254758 0.244320 0.244299 0.00000 -9.90517 -9.90503 -9.90503 -9.90270 -9.90267 -9.90234 -9.90234 -9.90116 -9.90116 -9.90079 -9.90078 -9.89838 -9.89797 -0.80481 -0.79538 -0.76763 -0.72471 -0.71080 -0.67278 -0.66988 -0.62562 -0.61764 -0.57549 -0.57011 -0.54940 -0.53450 -0.52049 -0.51516 -0.46145 -0.44800 -0.43545 -0.42132 -0.41390 -0.41349 -0.41103 -0.38854 -0.37836 -0.37613 -0.36221 -0.34629 -0.34413 -0.32454 -0.32439 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199 200 201 202 203 204 205 206 207 208 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 -9.91482 -9.91465 -9.91175 -9.91173 -9.90517 -9.90517 -9.90503 -9.90503 -9.90270 -9.90267 -9.90234 -9.90234 -9.90116 -9.90116 -9.90079 -9.90078 -9.89838 -9.89797 -0.80481 -0.79538 -0.76763 -0.72471 -0.71080 -0.67278 -0.66988 -0.62562 -0.61764 -0.57549 -0.57011 -0.54940 -0.53450 -0.52049 -0.51516 -0.46145 -0.44800 -0.43545 -0.42132 -0.41390 -0.41349 -0.41103 -0.38854 -0.37836 -0.37613 -0.36221 -0.34629 -0.34413 -0.32454 -0.32439 -0.32044 -0.30951 -0.30367 -0.30292 -0.28993 -0.28211 -0.27329 -0.26918 -0.26465 -0.24266 -0.22640 -0.19208 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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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.17441 0.81381 0.75409 0.44116 0.92207 0.89246 0.76304 -0.12676 -0.09261 0.20091 1.17441 0.81381 0.75409 0.44116 0.92207 0.89246 0.76304 -0.12676 -0.09261 0.20091 1.17441 0.81383 0.75388 0.44685 0.88630 0.92912 0.76403 -0.03110 -0.15506 0.19655 1.17441 0.81383 0.75388 0.44685 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0.19398 0.24723 0.26259 1.17436 0.81396 0.74884 0.56913 0.93570 0.92161 0.76330 0.17429 0.14392 0.25657 1.17436 0.81396 0.74884 0.56913 0.93570 0.92161 0.76330 0.17429 0.14392 0.25657 0.51188 0.25178 0.51189 0.25178 0.51188 0.25178 0.51188 0.25178 0.51166 0.25314 0.51166 0.25314 0.51166 0.25314 0.51166 0.25314 0.51855 0.24687 0.51855 0.24687 0.51547 0.23412 0.51547 0.23412 0.51692 0.24655 0.51692 0.24654 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 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 0.257416 0.257419 0.221199 0.221197 -0.544210 -0.544211 -0.529264 -0.529264 0.194579 0.194578 0.455593 0.455592 -0.567646 -0.567645 -0.650567 -0.650568 -0.501677 -0.501679 0.236334 0.236335 0.236336 0.236333 0.235197 0.235202 0.235196 0.235203 0.234576 0.234575 0.250405 0.250405 0.236532 0.236532 0.00000 -3.26219111e-06 -2.94859198e-01 2.58551040e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.7495 0.0001 0.7495 -85.8576 -93.5214 -109.0373 0.0000 0.0003 0.0002 10.2812 2.6173 -12.8985 0.0000 0.0003 0.0002 -0.0014 17.6755 -0.0085 -0.0002 -7.5286 -0.0015 -0.0004 -5.3026 -0.0020 -0.0004 -5337.3814 -1316.6374 -146.9973 0.0034 0.0116 0.0041 -0.0060 0.0137 -0.0101 -1126.6916 -973.5953 -276.1377 -0.0008 0.0031 0.0012 0 -693.3185895 2.862E-9 2.176E-4 7.6438225,1.9459179,-9.5897404,-0.0000217,0.0002032,0.0001535 C01 [X(C18H14)] -0.0000033 -0.2948592 0.0000259 @ 0.000064003 -0.000082236 -0.000002342 -0.000064258 -0.000081668 0.000001399 -0.000105680 0.000191767 0.000000673 0.000106332 0.000192289 0.000003411 -0.000086753 0.000328707 0.000000031 0.000087763 0.000327902 0.000001475 0.000214095 -0.000298803 -0.000000075 -0.000214760 -0.000298680 -0.000003338 0.000098786 0.000642717 -0.000000026 -0.000097853 0.000643974 -0.000000903 0.000657903 -0.000705310 -0.000000568 -0.000657657 -0.000706535 0.000000709 -0.000484198 -0.000146578 -0.000000708 0.000482350 -0.000146662 -0.000000286 -0.000238510 -0.000189945 0.000002801 0.000238116 -0.000191017 -0.000002085 -0.000361264 0.000161618 -0.000001123 0.000361061 0.000160788 0.000000432 0.000030025 0.000089164 0.000077442 0.000029567 0.000086312 -0.000074081 -0.000029479 0.000087661 -0.000076584 -0.000030219 0.000088378 0.000075691 0.000075770 -0.000017598 -0.000073105 0.000073916 -0.000017026 0.000070348 -0.000073816 -0.000016884 0.000072195 -0.000075320 -0.000017478 -0.000071638 -0.000163946 0.000111761 0.000000226 0.000163965 0.000111840 -0.000000069 0.000022272 -0.000066561 -0.000000263 -0.000022190 -0.000066521 0.000000259 0.000027443 -0.000087778 0.000000028 -0.000027462 -0.000087596 0.000000077 216.1925999999999 AuxInfo=1/0/N:7,8,5,6,17,18,15,16,13,14,3,4,1,2,11,12,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV: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/rA:32C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3s5;s4s6;;s9;s9;s10;s1s9;s2s10;s3s11;s4s12;s11;s12s17;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000149408 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C18H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1925999999999 0 1 AuxInfo=1/0/N:7,8,5,6,17,18,15,16,13,14,3,4,1,2,11,12,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV: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/rA:32C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3s5;s4s6;;s9;s9;s10;s1s9;s2s10;s3s11;s4s12;s11;s12s17;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3457.inp" -scrdir="/scratch/" chk=000149408-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149408 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000707 0.000218 0.005210 0.001813 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.546449e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1143.5049934644 208 488 208 61 61 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 32 32 32 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 0 216.1925999999999 AuxInfo=1/0/N:7,8,5,6,17,18,15,16,13,14,3,4,1,2,11,12,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV: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/rA:32C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3s5;s4s6;;s9;s9;s10;s1s9;s2s10;s3s11;s4s12;s11;s12s17;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.750368 0.000000 1.426908 6.560044 0.000000 6.560044 1.426907 7.129650 0.000000 1.537849 7.100182 2.155611 8.013673 0.000000 7.100178 1.537847 8.013670 2.155611 8.355567 0.000000 2.156332 7.847859 1.537411 8.541673 1.600598 9.235650 0.000000 7.847859 2.156331 8.541673 1.537413 9.235654 1.600598 9.901824 0.000000 2.421824 3.783347 2.832615 4.301005 3.957118 5.285340 4.251862 5.711933 0.000000 3.783347 2.421823 4.301005 2.832614 5.285343 3.957115 5.711932 4.251862 1.469208 0.000000 2.795340 4.943000 2.412866 5.140774 4.222715 6.479197 3.949074 6.649269 1.454387 2.522191 0.000000 4.943001 2.795341 5.140774 2.412867 6.479201 4.222715 6.649268 3.949077 2.522192 1.454389 2.890132 0.000000 1.388886 4.365705 2.472227 5.229834 2.783846 5.713235 3.527253 6.476040 1.440674 2.540142 2.496502 3.852564 0.000000 4.365707 1.388885 5.229836 2.472225 5.713240 2.783842 6.476042 3.527251 2.540143 1.440674 3.852564 2.496503 2.979007 0.000000 2.457946 6.262062 1.387132 6.561453 3.521515 7.784695 2.789653 8.056205 2.525350 3.853928 1.440358 4.329760 2.908505 5.064018 0.000000 6.262064 2.457947 6.561455 1.387134 7.784700 3.521517 8.056206 2.789656 3.853929 2.525353 4.329762 1.440360 5.064020 2.908506 5.768662 0.000000 4.239007 5.090201 3.734013 4.877350 5.653737 6.595707 5.238828 6.412431 2.500291 2.877561 1.443747 2.464859 3.811648 4.317699 2.488573 3.762876 0.000000 5.090203 4.239009 4.877351 3.734015 6.595710 5.653738 6.412430 5.238832 2.877563 2.500293 2.464861 1.443747 4.317701 3.811651 3.762876 2.488575 1.380950 0.000000 2.248395 7.425061 2.939171 8.409886 1.104359 8.601343 2.289619 9.564045 4.528279 5.770588 4.898654 7.011782 3.288209 6.062559 4.257722 8.268238 6.318133 7.207260 0.000000 2.248409 7.425089 2.939226 8.409939 1.104353 8.601339 2.289622 9.564075 4.528330 5.770637 4.898734 7.011856 3.288227 6.062576 4.257811 8.268307 6.318225 7.207351 1.795500 0.000000 7.425030 2.248384 8.409857 2.939173 8.601312 1.104357 9.564008 2.289613 5.770557 4.528251 7.011754 4.898638 6.062524 3.288178 8.268208 4.257718 7.207235 6.318115 8.891549 8.708350 0.000000 7.425109 2.248417 8.409960 2.939225 8.601367 1.104356 9.564104 2.289629 5.770660 4.528351 7.011875 4.898751 6.062598 3.288248 8.268325 4.257818 7.207370 6.318245 8.708410 8.891555 1.795500 0.000000 2.939727 8.525014 2.247643 9.189395 2.289891 9.914012 1.104238 10.558513 4.929575 6.376617 4.525565 7.257008 4.263517 7.165933 3.297217 8.666560 5.728478 6.942134 3.089119 2.513758 10.163197 10.320672 0.000000 2.939787 8.525092 2.247656 9.189456 2.289900 9.914115 1.104232 10.558593 4.929632 6.376680 4.525588 7.257051 4.263588 7.166017 3.297203 8.666608 5.728489 6.942156 2.513768 3.089087 10.320684 10.163420 1.795352 0.000000 8.525040 2.939729 9.189424 2.247640 9.914044 2.289882 10.558547 1.104235 6.376646 4.929602 7.257038 4.525590 7.165959 4.263535 8.666588 3.297230 6.942165 5.728509 10.163265 10.320670 3.089103 2.513755 11.279457 11.135734 0.000000 8.525060 2.939777 9.189425 2.247659 9.914084 2.289906 10.558554 1.104234 6.376648 4.929603 7.257021 4.525567 7.165983 4.263561 8.666576 3.297194 6.942126 5.728465 10.320690 10.163355 2.513767 3.089102 11.135655 11.279531 1.795355 0.000000 2.169296 4.004573 3.465410 5.104666 3.202137 5.168925 4.294830 6.160885 2.211844 2.790562 3.497014 4.233669 1.093734 2.658235 4.002063 5.232909 4.706738 4.987433 3.506230 3.506227 5.427037 5.427075 5.015562 5.015638 6.862804 6.862853 0.000000 4.004574 2.169295 5.104668 3.465408 5.168931 3.202131 6.160888 4.294827 2.790563 2.211843 4.233668 3.497015 2.658235 1.093733 5.232908 4.002065 4.987431 4.706740 5.427076 5.427051 3.506191 3.506252 6.862780 6.862887 5.015580 5.015608 1.970442 0.000000 3.471259 7.139238 2.192040 7.284178 4.324662 8.674908 3.252054 8.808658 3.509154 4.717830 2.196494 4.938147 4.004558 6.016537 1.096341 6.343885 2.700911 4.079379 5.045837 5.045937 9.186893 9.187020 3.562985 3.562935 9.384159 9.384137 5.098212 6.271198 0.000000 7.139241 3.471260 7.284180 2.192042 8.674912 4.324664 8.808658 3.252058 4.717831 3.509156 4.938149 2.196495 6.016538 4.004559 6.343885 1.096341 4.079380 2.700912 9.186923 9.187001 5.045837 5.045943 9.384129 9.384170 3.562998 3.562932 6.271199 5.098213 6.768105 0.000000 4.860671 6.159623 4.058444 5.849732 6.142072 7.650176 5.449403 7.371933 3.483824 3.974222 2.186432 3.460506 4.679744 5.414414 2.680958 4.641973 1.096715 2.154179 6.830382 6.830483 8.266321 8.266464 5.834303 5.834293 7.858779 7.858729 5.649840 6.068432 2.426632 4.768325 0.000000 6.159624 4.860672 5.849732 4.058447 7.650179 6.142074 7.371932 5.449408 3.974224 3.483826 3.460509 2.186432 5.414415 4.679747 4.641973 2.680960 2.154180 1.096715 8.266346 8.266445 6.830369 6.830501 7.858747 7.858759 5.834333 5.834274 6.068433 5.649842 4.768324 2.426634 2.489377 0.000000 C18H14 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 0 216.1925999999999 AuxInfo=1/0/N:7,8,5,6,17,18,15,16,13,14,3,4,1,2,11,12,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV: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/rA:32C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3s5;s4s6;;s9;s9;s10;s1s9;s2s10;s3s11;s4s12;s11;s12s17;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0651383 0.2436681 0.1993193 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= 9316 NPrTT= 48006 LenC2= 8366 LenP2D= 27791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.16D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -693.093579056488 -693.185950995609 -0.092371939121 -693.310552176994 -0.124601181385 -693.305762816187 0.004789360807 -693.318044986674 -0.012282170487 -693.318623432734 -0.000578446060 -693.318643773109 -0.000020340375 -693.318649786106 -0.000006012997 -693.318588931112 0.000060854994 -693.318589247463 -0.000000316351 -693.318589274812 -0.000000027349 -693.318589511244 -0.000000236432 -693.318589529845 -0.000000018601 -693.318589530322 -0.000000000477 -693.318589530394 -0.000000000072 -693.318589530414 -0.000000000020 -693.318589530 16 6.897079808570e+02 -3.896002441398e+03 1.369470877546e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811824. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.06D-15 1.01D-09 XBig12= 8.96D+02 2.04D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.06D-15 1.01D-09 XBig12= 1.91D+02 2.09D+00. 96 vectors produced by pass 2 Test12= 9.06D-15 1.01D-09 XBig12= 1.17D+00 1.41D-01. 96 vectors produced by pass 3 Test12= 9.06D-15 1.01D-09 XBig12= 6.26D-04 2.66D-03. 71 vectors produced by pass 4 Test12= 9.06D-15 1.01D-09 XBig12= 8.30D-08 2.90D-05. 15 vectors produced by pass 5 Test12= 9.06D-15 1.01D-09 XBig12= 1.05D-11 3.00D-07. 2 vectors produced by pass 6 Test12= 9.06D-15 1.01D-09 XBig12= 4.29D-15 7.83D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 472 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.460 0.000 202.802 -0.002 -0.002 88.842 621.910 0.000 443.905 -0.007 -0.005 142.762 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2045.300S 2017-07-30T17:11:25.000+02:00 -9.91482 -9.91465 -9.91175 -9.91173 -9.90517 -9.90517 -9.90503 -9.90503 -9.90270 -9.90267 -9.90234 -9.90234 -9.90116 -9.90116 -9.90079 -9.90078 -9.89838 -9.89797 -0.80481 -0.79538 -0.76763 -0.72471 -0.71080 -0.67278 -0.66988 -0.62562 -0.61764 -0.57549 -0.57011 -0.54940 -0.53450 -0.52049 -0.51516 -0.46145 -0.44800 -0.43545 -0.42132 -0.41390 -0.41349 -0.41103 -0.38854 -0.37836 -0.37613 -0.36221 -0.34629 -0.34413 -0.32454 -0.32439 -0.32044 -0.30951 -0.30367 -0.30292 -0.28993 -0.28211 -0.27329 -0.26918 -0.26465 -0.24266 -0.22640 -0.19208 -0.18377 -0.06082 -0.05668 -0.02219 -0.00060 0.04372 0.07150 0.07367 0.07761 0.07915 0.09097 0.09605 0.11458 0.12323 0.12570 0.12884 0.13369 0.14777 0.15136 0.15750 0.15889 0.17172 0.17294 0.18267 0.18335 0.20375 0.20602 0.20862 0.21923 0.22380 0.22884 0.23064 0.23398 0.24850 0.25446 0.25738 0.26619 0.26888 0.27431 0.27489 0.28370 0.28704 0.30153 0.30343 0.31655 0.33240 0.33270 0.33840 0.34882 0.34934 0.34956 0.35591 0.36420 0.36863 0.37218 0.37981 0.38556 0.38789 0.39119 0.39364 0.39755 0.40820 0.42795 0.43014 0.43205 0.45102 0.45489 0.46325 0.47337 0.47885 0.49482 0.49763 0.50323 0.50327 0.51740 0.51899 0.53034 0.54309 0.56069 0.58058 0.58112 0.58537 0.59348 0.59369 0.61204 0.63690 0.64310 0.64940 0.66042 0.67808 0.71981 0.72825 0.75471 0.81119 0.82089 0.83214 0.88182 0.88798 0.91702 0.94430 0.95650 0.95853 0.96470 0.98312 0.99101 0.99604 1.00521 1.02015 1.05631 1.07471 1.07662 1.07895 1.10199 1.10901 1.13016 1.14588 1.16995 1.18360 1.20379 1.21141 1.22784 1.23955 1.27075 1.30533 1.34013 1.38103 1.44070 1.44636 1.47000 1.50279 22.27106 22.46329 22.48983 22.56813 22.57412 22.58814 22.60038 22.60104 22.65493 22.66273 22.67476 22.71364 22.73963 22.75932 22.77824 22.78967 22.80728 22.84655 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 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 0.257416 0.257419 0.221199 0.221196 -0.544210 -0.544211 -0.529264 -0.529264 0.194579 0.194579 0.455593 0.455592 -0.567647 -0.567645 -0.650567 -0.650568 -0.501677 -0.501679 0.236334 0.236334 0.236336 0.236333 0.235197 0.235202 0.235196 0.235203 0.234575 0.234576 0.250404 0.250405 0.236531 0.236532 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 C C C C C C C C C C C C C C C C C C 0.257416 0.257419 0.221199 0.221196 -0.071541 -0.071543 -0.058865 -0.058865 0.194579 0.194579 0.455593 0.455592 -0.333071 -0.333069 -0.400163 -0.400163 -0.265146 -0.265147 0.00000 3.31608832e-06 -2.94858654e-01 -2.60895018e-05 3.35459635e+02 -1.31320703e-05 2.02801939e+02 -2.01203645e-03 -1.80214076e-03 8.88415415e+01 -5.8404 -0.0008 -0.0006 -0.0004 2.2631 16.6633 68.3079 76.3548 143.4961 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 68.2452 76.3544 143.4909 152.7114 159.0964 215.6768 220.7709 291.0922 292.1931 313.9777 318.4407 392.6338 406.0167 423.2691 451.0141 479.0518 561.2043 562.1553 562.3972 596.2105 621.6052 702.0335 727.4432 742.8302 748.2234 751.7076 769.8700 801.4560 814.0880 820.0187 823.1029 826.9519 884.8745 892.1168 896.0831 902.1211 910.7945 911.3790 933.2111 978.5687 1016.5137 1027.5097 1027.5831 1069.0046 1069.6094 1081.5279 1131.9225 1151.2342 1151.2479 1159.8114 1167.8607 1183.9739 1184.2085 1208.0066 1211.1847 1220.1745 1228.5695 1242.5256 1255.4121 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